Gaussian 09 GINC-KIMIK2020 CBGUSER 000264983 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 329.6944999999998 0 1 AuxInfo=1/0/N:22,23,24,25,18,20,19,21,12,14,13,15,11,17,10,9,6,7,8,16,5,4,1,3,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:47ClONCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s4;s3s6;s5;s6;s7;s8;s7;s8;s1s10;s11s16;s12;s13;s14;s15;s3;s3;s18s20;s19s21;s9;s9;s10;s11;s12;s13;s14;s15;s2;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28173.inp" -scrdir="/scratch/" chk=000264983.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264983 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 25 16 4 34 9 22 23 5 7 8 6 10 9 11 12 14 13 15 26 27 16 28 17 29 18 30 19 31 20 32 21 33 17 35 24 36 25 37 24 38 25 39 40 41 42 43 44 45 46 47 1.7288 1.4533 0.9815 1.505 1.4947 1.495 1.5287 1.5282 1.5282 1.408 1.4068 1.5107 1.4104 1.3988 1.406 1.4008 1.4031 1.1155 1.1151 1.3911 1.0927 1.3915 1.0942 1.3998 1.091 1.3982 1.0894 1.395 1.0925 1.3969 1.0911 1.3975 1.0891 1.3967 1.089 1.3978 1.0888 1.4001 1.089 1.3989 1.0891 1.1035 1.0984 1.1026 1.1012 1.0995 1.1019 1.0889 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 4 9 9 22 2 2 2 5 5 7 4 4 6 5 5 9 4 4 12 4 4 13 3 3 3 6 6 26 5 5 16 6 6 17 7 7 18 8 8 19 7 7 20 8 8 21 1 1 10 11 11 16 12 12 24 13 13 25 14 14 24 15 15 25 3 3 3 40 40 41 3 3 3 43 43 44 18 18 20 19 19 21 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 34 22 23 23 5 7 8 7 8 8 6 10 10 9 11 11 12 14 14 13 15 15 6 26 27 26 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 10 17 17 16 35 35 24 36 36 25 37 37 24 38 38 25 39 39 40 41 42 41 42 42 43 44 45 44 45 45 20 46 46 21 47 47 110.4718 110.2038 109.49 110.3586 104.6838 106.671 108.8218 113.4242 110.4345 112.3504 122.4673 118.2227 119.2876 123.3457 119.5193 117.1186 122.6132 117.8884 119.4941 120.489 119.9658 119.5448 110.0713 112.3729 107.8705 111.5135 108.5502 106.2562 119.6448 120.8291 119.5255 121.386 118.6388 119.9695 120.0667 120.6927 119.2405 120.1825 120.0825 119.7312 120.3281 119.3076 120.3631 120.1421 120.093 119.7641 118.9994 118.9346 122.066 118.0726 121.0852 120.8422 120.2822 119.6744 120.0434 120.1591 119.8156 120.0253 119.999 119.9793 120.0211 120.1786 119.8232 119.9979 108.0499 110.1693 114.3602 107.5282 107.3839 109.0953 109.1889 114.9902 108.6565 108.4713 106.9978 108.2462 119.8298 120.1546 120.0155 119.7924 120.1304 120.077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 34 34 34 22 22 22 23 23 23 9 9 9 23 23 23 9 9 9 22 22 22 2 2 7 7 8 8 2 2 5 5 8 8 2 2 5 5 7 7 4 4 10 10 4 4 6 6 5 5 5 11 11 11 5 5 9 9 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 5 5 28 28 6 6 29 29 7 7 30 30 8 8 31 31 7 7 32 32 8 8 33 33 1 1 10 10 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 9 9 9 9 9 9 22 22 22 22 22 22 23 23 23 23 23 23 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 5 7 8 6 26 27 6 26 27 40 41 42 40 41 42 43 44 45 43 44 45 6 10 6 10 6 10 12 14 12 14 12 14 13 15 13 15 13 15 9 11 9 11 16 28 16 28 3 26 27 3 26 27 17 29 17 29 18 30 18 30 20 32 20 32 19 31 19 31 21 33 21 33 1 17 1 17 16 35 16 35 24 36 24 36 25 37 25 37 24 38 24 38 25 39 25 39 11 35 11 35 20 46 20 46 21 47 21 47 18 46 18 46 19 47 19 47 -160.4493 -39.9544 81.4754 -63.3076 61.625 178.4187 175.1264 -59.9411 56.8527 71.7881 -171.0079 -47.717 -167.1635 -49.9595 73.3314 -60.4734 61.6897 -176.8457 178.0538 -59.7831 61.6814 -46.5099 135.2271 -162.405 19.332 70.4617 -107.8014 132.4541 -46.781 -112.8305 67.9344 13.2932 -165.9419 -23.5504 156.6806 -137.9302 42.3008 94.3442 -85.4249 -1.5666 179.9476 176.6787 -1.8072 179.5499 -0.708 1.2301 -179.0278 126.525 1.1012 -115.6207 -54.9553 179.6209 62.899 1.0961 -178.0326 -177.4828 3.3885 -179.1255 0.7746 0.0978 179.9979 179.0927 -1.2977 -0.1671 179.4426 -179.5668 1.1472 0.2032 -179.0828 179.5505 -0.7685 -0.2208 179.4603 -179.9232 0.0947 0.3313 -179.6507 0.2126 -179.8566 179.3298 -0.7394 0.0187 -179.9484 -179.8828 0.15 -0.023 -179.9488 179.2655 -0.6603 0.1194 179.8486 -179.4861 0.2431 0.0582 179.8794 -179.6238 0.1974 179.2005 -0.7304 -0.8174 179.2516 -0.0672 -179.9421 179.8998 0.0249 -0.1406 -179.9952 179.7851 -0.0695 -0.0019 179.8732 -179.7309 0.1441 0.1229 179.9776 -179.6979 0.1567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 258 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99380 LenC2= 17481 LenP2D= 54752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.80D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00384 0.00432 0.00453 0.00600 0.00722 0.00849 0.00914 0.01355 0.01507 0.01687 0.01775 0.02029 0.02046 0.02079 0.02081 0.02086 0.02093 0.02097 0.02106 0.02110 0.02110 0.02112 0.02114 0.02115 0.02119 0.02120 0.02127 0.02144 0.02150 0.02155 0.02175 0.02230 0.02324 0.02346 0.02796 0.05077 0.06358 0.06408 0.06845 0.06950 0.07200 0.07278 0.08955 0.09348 0.10011 0.13473 0.15098 0.15677 0.15836 0.15949 0.15985 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16007 0.16013 0.16017 0.16024 0.16034 0.16053 0.16162 0.16310 0.17586 0.18263 0.19061 0.20905 0.21847 0.21973 0.22000 0.22022 0.22062 0.22488 0.23127 0.23516 0.23702 0.24471 0.24927 0.25707 0.25830 0.26405 0.26878 0.29599 0.30585 0.31325 0.31494 0.32067 0.32754 0.32878 0.33058 0.33267 0.33418 0.33490 0.33614 0.33694 0.33802 0.33882 0.34334 0.34404 0.34533 0.34700 0.34842 0.34900 0.34917 0.34926 0.34937 0.34947 0.34951 0.34984 0.35060 0.36731 0.38901 0.41526 0.41652 0.41744 0.41768 0.41972 0.43344 0.44830 0.45338 0.45428 0.45674 0.45744 0.45790 0.45886 0.45987 0.46161 0.46703 0.50787 0.51815 0.53103 RFO step: Lambda=-4.47484343D-08. 1 2 3 0.00146863 0.00000100 0.00000000 0.00000050 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.46024 2.83541 1.87461 2.80601 2.79407 2.78880 2.93344 2.92525 2.92474 2.70516 2.67895 2.89752 2.67577 2.67516 2.69079 2.67421 2.67998 2.09803 2.09486 2.65579 2.06401 2.66660 2.07031 2.67289 2.06724 2.67052 2.06841 2.66494 2.06996 2.66998 2.07081 2.65192 2.06701 2.66839 2.07056 2.67178 2.07112 2.67460 2.07059 2.67244 2.07084 2.08559 2.08818 2.11417 2.08766 2.11617 2.08861 2.07047 2.07063 1.87781 1.95890 1.96214 1.95535 1.84229 1.85270 1.91796 1.97726 1.92336 1.94557 2.12089 2.08236 2.07876 2.15121 2.07202 2.05851 2.14966 2.06263 2.07048 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0.02737 0.00342 3.13765 3.10867 -0.04811 -0.00318 3.12321 -3.10155 0.07020 0.00337 -3.10806 3.10329 -0.05114 -0.00181 3.12694 3.14012 -0.00248 0.00084 3.14143 0.00662 3.13891 -3.12712 0.00517 -0.00064 3.13836 -3.13490 0.00410 -0.00087 -3.13657 3.11048 -0.02523 0.00015 3.13661 -3.12609 0.01037 -0.00226 3.13656 -3.13101 0.00781 3.12863 -0.00368 -0.01195 3.13893 -0.00243 3.14131 -3.14142 0.00232 -0.00323 -3.13809 3.13246 -0.00241 0.00267 -3.14107 -3.13377 0.00568 0.00477 3.13964 -3.13403 0.00083 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 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0.00021 0.00020 0.00000 -0.00002 -0.00016 -0.00016 0.00006 0.00005 0.00165 0.00165 0.00173 0.00166 0.00166 0.00173 -0.00003 -0.00014 -0.00004 -0.00014 0.00001 -0.00001 -0.00008 -0.00011 -0.00003 -0.00004 0.00006 0.00005 -0.00005 -0.00005 0.00008 0.00009 0.00008 0.00003 -0.00006 -0.00011 -0.00001 -0.00005 -0.00001 -0.00004 0.00004 0.00007 0.00015 0.00017 0.00005 0.00004 0.00007 0.00007 -0.00005 -0.00003 -0.00005 -0.00004 0.00001 0.00001 0.00002 0.00003 0.00000 0.00000 0.00005 0.00006 -0.00004 -0.00006 0.00000 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00000 -0.00004 -0.00002 -0.00005 -0.00003 0.00004 0.00001 0.00004 0.00000 0.00008 -0.00008 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00008 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00004 0.00005 0.00005 0.00015 -0.00013 -0.00006 -0.00001 0.00003 0.00009 0.00007 0.00009 -0.00005 -0.00003 0.00002 0.00005 -0.00007 0.00009 -0.00006 -0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00004 0.00008 -0.00005 -0.00010 0.00005 0.00000 -0.00003 0.00003 -0.00003 -0.00005 0.00009 0.00001 0.00005 -0.00006 0.00002 0.00004 -0.00006 0.00002 -0.00006 0.00005 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00007 -0.00003 -0.00003 0.00002 -0.00002 -0.00003 0.00000 0.00011 -0.00003 -0.00006 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00110 -0.00116 -0.00111 -0.00004 -0.00008 0.00005 -0.00033 -0.00038 -0.00025 0.00001 0.00001 0.00001 0.00025 0.00025 0.00025 0.00034 0.00028 0.00037 0.00010 0.00004 0.00012 -0.00003 -0.00028 0.00011 -0.00014 -0.00008 -0.00032 0.00044 0.00038 0.00026 0.00020 0.00045 0.00039 0.00005 -0.00017 0.00017 -0.00005 0.00001 -0.00021 -0.00032 -0.00034 -0.00008 -0.00010 0.00027 0.00029 0.00003 0.00005 0.00010 0.00010 0.00012 0.00013 0.00012 0.00015 0.00008 -0.00002 0.00005 -0.00005 -0.00011 -0.00006 -0.00005 0.00000 0.00011 0.00010 0.00005 0.00004 -0.00011 -0.00013 0.00010 0.00008 0.00011 0.00012 -0.00011 -0.00009 0.00003 0.00007 0.00000 0.00005 0.00002 -0.00006 0.00012 0.00004 0.00003 0.00001 -0.00003 -0.00005 -0.00004 -0.00003 -0.00002 0.00000 -0.00003 -0.00005 -0.00002 -0.00004 0.00004 0.00003 0.00003 0.00001 -0.00005 0.00003 -0.00009 -0.00001 0.00000 -0.00005 0.00002 -0.00003 -0.00003 0.00003 -0.00004 0.00002 0.00000 0.00005 0.00003 0.00008 0.00003 -0.00003 0.00004 -0.00002 0.00000 -0.00009 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00006 0.00000 0.00002 -0.00004 -0.00002 -0.00002 0.00002 -0.00001 -0.00004 -0.00001 0.00006 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00008 0.00007 0.00010 0.00014 -0.00009 -0.00010 -0.00003 0.00003 0.00001 0.00016 0.00005 -0.00002 -0.00003 -0.00010 0.00004 0.00006 0.00011 -0.00008 -0.00003 -0.00001 0.00001 0.00001 0.00004 0.00007 0.00011 -0.00014 -0.00011 0.00003 0.00000 -0.00002 0.00001 -0.00003 -0.00007 0.00010 0.00002 0.00006 -0.00008 0.00001 0.00004 -0.00004 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00008 -0.00005 -0.00004 0.00005 -0.00001 -0.00004 -0.00002 0.00010 -0.00002 -0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00071 -0.00076 -0.00065 -0.00013 -0.00023 -0.00009 -0.00045 -0.00056 -0.00041 -0.00014 -0.00016 -0.00014 0.00016 0.00014 0.00016 0.00029 0.00023 0.00031 0.00001 -0.00006 0.00003 -0.00034 -0.00037 -0.00019 -0.00021 -0.00043 -0.00045 0.00031 0.00035 0.00016 0.00020 0.00032 0.00036 0.00007 -0.00029 0.00020 -0.00016 0.00003 -0.00033 -0.00011 -0.00014 -0.00008 -0.00012 0.00011 0.00013 0.00008 0.00010 0.00176 0.00175 0.00185 0.00179 0.00179 0.00188 0.00005 -0.00016 0.00002 -0.00019 -0.00010 -0.00007 -0.00013 -0.00011 0.00008 0.00006 0.00011 0.00009 -0.00016 -0.00018 0.00019 0.00017 0.00019 0.00015 -0.00016 -0.00020 0.00002 0.00002 0.00000 0.00000 0.00006 0.00000 0.00027 0.00022 0.00007 0.00005 0.00004 0.00002 -0.00009 -0.00005 -0.00007 -0.00004 -0.00002 -0.00004 0.00000 -0.00002 0.00004 0.00003 0.00007 0.00007 -0.00009 -0.00003 -0.00009 -0.00004 0.00002 -0.00006 0.00004 -0.00003 -0.00005 0.00005 -0.00008 0.00002 -0.00005 0.00003 -0.00003 0.00005 0.00007 -0.00003 0.00008 -0.00002 3.46025 2.83533 1.87461 2.80601 2.79405 2.78881 2.93344 2.92530 2.92474 2.70518 2.67891 2.89750 2.67575 2.67517 2.69079 2.67417 2.67997 2.09809 2.09485 2.65580 2.06402 2.66657 2.07033 2.67289 2.06721 2.67052 2.06842 2.66492 2.06996 2.66996 2.07082 2.65191 2.06702 2.66836 2.07055 2.67177 2.07112 2.67459 2.07059 2.67244 2.07084 2.08560 2.08818 2.11416 2.08767 2.11616 2.08862 2.07047 2.07063 1.87773 1.95897 1.96224 1.95549 1.84220 1.85260 1.91793 1.97730 1.92336 1.94573 2.12094 2.08235 2.07873 2.15111 2.07206 2.05857 2.14977 2.06255 2.07045 2.10933 2.10105 2.07224 1.97024 1.95244 1.87637 1.91500 1.88268 1.86214 2.09841 2.10067 2.08410 2.13578 2.03866 2.10872 2.10464 2.09245 2.08607 2.10668 2.08550 2.09061 2.10786 2.07871 2.09651 2.10663 2.08804 2.08844 2.07325 2.08305 2.12688 2.05418 2.11624 2.11273 2.10170 2.08637 2.09511 2.09938 2.08922 2.09457 2.09712 2.08961 2.09644 2.09824 2.08842 2.09652 1.91576 1.91508 1.96989 1.88914 1.88145 1.89053 1.91666 1.98231 1.91072 1.88455 1.88661 1.88037 2.08459 2.09955 2.09905 2.08319 2.10003 2.09994 -2.62361 -0.52014 1.58603 -1.32841 0.84172 2.88056 2.73120 -1.38185 0.65699 0.97441 3.04834 -1.12467 -3.08160 -1.00768 1.10250 -0.99945 1.11260 -3.06819 3.05831 -1.11283 0.98957 -0.97106 2.22285 -2.99084 0.20306 1.09886 -1.99042 2.29325 -0.81713 -1.97633 1.19648 0.20514 -2.90524 -0.41549 2.76302 -2.43842 0.74009 1.63351 -1.47117 -0.03389 -3.11647 3.05550 -0.02709 3.11285 -0.03106 0.02229 -3.12162 2.78775 0.59726 -1.42489 -0.41242 -2.60291 1.65812 0.01284 -3.13651 -3.07289 0.06094 -3.10696 0.02730 0.00328 3.13754 3.10875 -0.04806 -0.00307 3.12330 -3.10172 0.07002 0.00356 -3.10789 3.10348 -0.05099 -0.00198 3.12674 3.14014 -0.00246 0.00084 3.14143 0.00668 3.13891 -3.12684 0.00539 -0.00057 3.13841 -3.13486 0.00412 -0.00095 -3.13662 3.11041 -0.02526 0.00013 3.13657 -3.12609 0.01035 -0.00222 3.13659 -3.13094 0.00788 3.12854 -0.00371 -0.01204 3.13889 -0.00241 3.14125 -3.14138 0.00229 -0.00327 -3.13804 3.13238 -0.00239 0.00262 -3.14104 -3.13380 0.00572 0.00484 3.13961 -3.13396 0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.006649 0.001469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.740290e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 25 16 4 34 9 22 23 5 7 8 6 10 9 11 12 14 13 15 26 27 16 28 17 29 18 30 19 31 20 32 21 33 17 35 24 36 25 37 24 38 25 39 40 41 42 43 44 45 46 47 1.8311 1.5004 0.992 1.4849 1.4786 1.4758 1.5523 1.548 1.5477 1.4315 1.4176 1.5333 1.416 1.4156 1.4239 1.4151 1.4182 1.1102 1.1086 1.4054 1.0922 1.4111 1.0956 1.4144 1.0939 1.4132 1.0946 1.4102 1.0954 1.4129 1.0958 1.4033 1.0938 1.412 1.0957 1.4138 1.096 1.4153 1.0957 1.4142 1.0958 1.1036 1.105 1.1188 1.1047 1.1198 1.1052 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 4 9 9 22 2 2 2 5 5 7 4 4 6 5 5 9 4 4 12 4 4 13 3 3 3 6 6 26 5 5 16 6 6 17 7 7 18 8 8 19 7 7 20 8 8 21 1 1 10 11 11 16 12 12 24 13 13 25 14 14 24 15 15 25 3 3 3 40 40 41 3 3 3 43 43 44 18 18 20 19 19 21 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 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112.8692 108.242 107.7962 108.3196 109.8188 113.5787 109.4701 107.9782 108.0979 107.736 119.4387 120.2938 120.2673 119.358 120.3226 120.3183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 34 34 34 22 22 22 23 23 23 9 9 9 23 23 23 9 9 9 22 22 22 2 2 7 7 8 8 2 2 5 5 8 8 2 2 5 5 7 7 4 4 10 10 4 4 6 6 5 5 5 11 11 11 5 5 9 9 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 5 5 28 28 6 6 29 29 7 7 30 30 8 8 31 31 7 7 32 32 8 8 33 33 1 1 10 10 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 9 9 9 9 9 9 22 22 22 22 22 22 23 23 23 23 23 23 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 5 7 8 6 26 27 6 26 27 40 41 42 40 41 42 43 44 45 43 44 45 6 10 6 10 6 10 12 14 12 14 12 14 13 15 13 15 13 15 9 11 9 11 16 28 16 28 3 26 27 3 26 27 17 29 17 29 18 30 18 30 20 32 20 32 19 31 19 31 21 33 21 33 1 17 1 17 16 35 16 35 24 36 24 36 25 37 25 37 24 38 24 38 25 39 25 39 11 35 11 35 20 46 20 46 21 47 21 47 18 46 18 46 19 47 19 -150.2812 -29.7583 90.9101 -76.105 48.2406 165.0491 156.5121 -79.1424 37.6662 55.8377 174.6659 -64.431 -176.5722 -57.744 63.1591 -57.2811 63.7342 -175.8123 175.2279 -63.7568 56.6967 -55.6181 127.3807 -171.352 11.6468 62.9847 -114.0166 131.3755 -46.838 -113.2446 68.5419 11.7352 -166.4783 -23.8099 158.3257 -139.7226 42.4131 93.5913 -84.273 -1.9354 -178.5525 175.0719 -1.5452 178.3468 -1.7872 1.2725 -178.8615 159.6257 34.12 -81.7464 -23.7326 -149.2383 94.8953 0.7332 -179.7 -176.0647 3.5021 -178.0099 1.5683 0.1959 179.7741 178.1139 -2.7568 -0.1823 178.947 -177.7058 4.0223 0.1932 -178.0787 177.8053 -2.9304 -0.104 179.1603 179.9156 -0.1423 0.0483 179.9905 0.3792 179.8461 -179.1706 0.2963 -0.0369 179.8146 -179.6166 0.2349 -0.0497 -179.7121 178.2171 -1.4453 0.0088 179.7145 -179.1117 0.5941 -0.1295 179.7115 -179.3936 0.4474 179.2572 -0.2108 -0.6847 179.8473 -0.1394 179.9837 -179.9901 0.133 -0.1848 -179.7994 179.4765 -0.138 0.1529 -179.9701 -179.5517 0.3253 0.2734 179.8879 -179.5669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.6944999999998 AuxInfo=1/0/N:22,23,24,25,18,20,19,21,12,14,13,15,11,17,10,9,6,7,8,16,5,4,1,3,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:47ClONCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s4;s3s6;s5;s6;s7;s8;s7;s8;s1s10;s11s16;s12;s13;s14;s15;s3;s3;s18s20;s19s21;s9;s9;s10;s11;s12;s13;s14;s15;s2;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.170188 0.000000 6.686483 3.534061 0.000000 5.206186 1.453266 4.193270 0.000000 4.004360 2.361167 3.634230 1.528679 0.000000 4.512599 2.850721 2.471441 2.574908 1.407990 0.000000 5.229824 2.392006 5.544136 1.528220 2.555333 3.862267 0.000000 6.045248 2.424923 4.688367 1.528161 2.510647 3.203959 2.539069 0.000000 6.020022 2.793680 1.505032 3.059367 2.569669 1.510724 4.539582 3.304846 0.000000 2.693698 3.542926 4.775244 2.519892 1.406782 2.428868 2.840899 3.480164 3.841201 0.000000 3.982054 4.189843 2.943780 3.857788 2.434848 1.410380 4.968504 4.482547 2.492778 2.791367 0.000000 5.760238 3.581265 6.755222 2.568310 3.604064 4.939508 1.398769 2.888349 5.602073 3.660993 6.006450 0.000000 7.426003 2.763474 5.004593 2.543536 3.709910 4.156722 3.415505 1.400765 3.762850 4.816188 5.504398 3.649769 0.000000 5.278773 2.808464 5.813097 2.514424 3.163265 4.370480 1.405988 3.821732 5.118963 3.228696 5.323361 2.422778 4.589710 0.000000 5.716635 3.703957 5.396239 2.538919 2.930272 3.564458 3.331395 1.403146 3.905082 3.521916 4.559290 3.321580 2.422670 4.676830 0.000000 1.728845 4.667709 5.007507 3.804302 2.418713 2.783825 4.219084 4.660759 4.291755 1.391113 2.391561 5.005871 5.990931 4.437416 4.505190 0.000000 2.698129 4.955392 4.268484 4.357074 2.829144 2.443264 5.132309 5.100524 3.792605 2.439786 1.391478 6.054289 6.309786 5.370364 4.977290 1.397534 0.000000 6.286020 4.693851 7.965414 3.846006 4.781691 6.162020 2.424487 4.280440 6.901483 4.588455 7.142891 1.399848 4.927986 2.792347 4.654275 5.845063 7.028089 0.000000 8.353780 4.144209 5.934380 3.829790 4.843066 5.166667 4.632613 2.426226 4.659228 5.873907 6.415289 4.574575 1.398229 5.888894 2.795659 6.968554 7.232555 5.787841 0.000000 5.849481 4.133212 7.181691 3.808984 4.457908 5.714383 2.429705 4.955930 6.513027 4.251827 6.577572 2.799073 5.656567 1.394968 5.698570 5.366586 6.447817 2.420058 6.870613 0.000000 6.880040 4.820722 6.267162 3.825583 4.275002 4.703114 4.569793 2.426638 4.774067 4.869672 5.625670 4.316450 2.795336 5.955684 1.396889 5.742346 6.105625 5.555827 2.419494 6.903914 0.000000 6.661301 3.158369 1.494694 4.107463 3.703142 2.939902 5.179301 4.995303 2.460295 4.737980 3.497558 6.517388 5.326577 5.101751 5.928215 5.080848 4.571846 7.564745 6.473826 6.384464 6.975778 0.000000 8.140960 4.333210 1.495014 5.169428 4.894969 3.787733 6.561986 5.377005 2.449818 6.140359 4.312077 7.698353 5.325449 6.908217 6.136261 6.444932 5.679216 8.942369 6.044897 8.269285 6.768804 2.454379 0.000000 6.329759 4.918131 8.152644 4.332184 5.131654 6.490944 2.804959 5.142174 7.292669 4.839304 7.392920 2.425343 5.799136 2.420602 5.691023 6.005790 7.203811 1.396729 6.829098 1.400115 6.736441 7.511210 9.196216 0.000000 8.119539 5.000012 6.509174 4.332852 5.073729 5.399044 5.108029 2.804721 5.104485 5.898885 6.470917 4.857820 2.423353 6.473684 2.423435 6.866184 7.147599 6.066743 1.397780 7.420585 1.398941 7.217605 6.730691 7.247862 0.000000 6.556471 2.088085 2.188075 2.574034 2.697410 2.182379 4.047890 2.652363 1.115544 4.096517 3.438897 5.046263 2.817517 4.724921 3.554831 4.851950 4.620140 6.353502 3.798752 6.098799 4.372340 2.763806 2.737027 6.801549 4.477203 0.000000 6.411428 3.720640 2.130386 3.767926 3.246990 2.144195 5.285772 3.608571 1.115090 4.411741 2.788590 6.185916 3.987971 6.032307 3.895431 4.724932 4.090417 7.542757 4.577407 7.414420 4.496777 3.414091 2.642099 8.079514 4.810479 1.784460 0.000000 2.824106 3.877831 5.720819 2.720586 2.179137 3.427042 2.439053 3.662764 4.741934 1.092714 3.883796 2.986144 4.992516 2.788938 3.674704 2.151151 3.419938 3.702053 6.036699 3.546359 5.002248 5.553727 7.045878 3.944254 6.043413 4.812796 5.331388 0.000000 4.855041 4.859585 2.693235 4.731903 3.418292 2.160056 5.945854 5.235437 2.652314 3.885394 1.094225 7.010302 6.101291 6.283200 5.322453 3.390381 2.157481 8.181399 6.923112 7.566024 6.247872 3.508571 3.898319 8.428031 6.991365 3.744460 2.719848 4.977888 0.000000 6.092845 3.940218 6.913579 2.801200 3.830450 5.059258 2.169072 2.519991 5.614468 3.990694 6.141532 1.091039 3.220653 3.418403 2.645491 5.288974 6.257666 2.154537 3.874308 3.890010 3.410801 6.899862 7.760154 3.407640 3.956393 5.030766 6.017363 3.434774 7.104045 0.000000 7.905070 2.408884 4.863954 2.747864 4.031741 4.427498 3.518702 2.163049 3.869554 5.222206 5.828635 3.947394 1.089413 4.447144 3.412147 6.426062 6.710381 5.107949 2.157016 5.500604 3.884678 4.965035 5.067709 5.782705 3.408161 2.787767 4.286985 5.403269 6.378927 3.768147 0.000000 5.238647 2.564409 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0.73563 0.68052 0.93115 0.81694 0.93025 0.21449 0.11668 0.22615 1.17439 0.81411 0.75577 0.53249 0.91131 0.86487 0.84312 0.09471 0.15011 0.09729 1.17438 0.81412 0.75472 0.53198 0.77775 0.91755 0.92640 0.22681 0.10614 0.01687 0.50879 0.21508 0.51194 0.27394 0.51249 0.19813 0.51232 0.21449 0.51600 0.21945 0.51931 0.25064 0.51490 0.20035 0.51790 0.21292 0.48916 0.16007 0.51494 0.23066 0.51895 0.24810 0.51947 0.25062 0.51893 0.24625 0.51905 0.24805 0.51392 0.24589 0.51685 0.27661 0.51203 0.25985 0.51541 0.25889 0.51651 0.28791 0.51501 0.25786 0.51885 0.24690 0.51914 0.24819 -2.6933 -2.0158 -1.2080 3.5744 -149.7764 -150.5286 -146.5998 -3.1458 0.3663 -5.3335 -0.8081 -1.5603 2.3685 -3.1458 0.3663 -5.3335 -83.2907 -129.8031 -20.2953 -53.5419 -5.7068 4.9442 -27.3895 -42.4590 -29.6385 12.4836 -4844.6041 -4525.7036 -2175.3408 -5.5199 90.3990 85.1967 -259.6884 7.3584 -198.4836 -1473.1334 -1173.4627 -1084.9235 -39.8064 25.7931 31.5178 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.6944999999998 AuxInfo=1/0/N:22,23,24,25,18,20,19,21,12,14,13,15,11,17,10,9,6,7,8,16,5,4,1,3,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:47ClONCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s4;s3s6;s5;s6;s7;s8;s7;s8;s1s10;s11s16;s12;s13;s14;s15;s3;s3;s18s20;s19s21;s9;s9;s10;s11;s12;s13;s14;s15;s2;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.292561 0.000000 6.871092 4.183006 0.000000 5.347466 1.500435 4.501201 0.000000 4.124597 2.431090 3.841869 1.552311 0.000000 4.652823 2.982073 2.515276 2.604270 1.431507 0.000000 5.339646 2.437160 5.995488 1.547973 2.589589 3.927506 0.000000 6.255186 2.495374 4.653704 1.547706 2.542488 3.166449 2.558444 0.000000 6.181802 2.989684 1.484877 3.084409 2.609116 1.533301 4.612431 3.180891 0.000000 2.794006 3.578070 4.953897 2.563975 1.417639 2.456234 2.876957 3.582162 3.887872 0.000000 4.103461 4.308200 2.828364 3.889056 2.449907 1.415955 5.031705 4.459824 2.527987 2.801618 0.000000 5.937428 3.639460 7.072235 2.607279 3.659496 4.988218 1.415632 2.912514 5.619782 3.763757 6.057949 0.000000 7.645277 2.842681 5.022003 2.577715 3.767225 4.162100 3.440442 1.415129 3.682308 4.924604 5.520548 3.657422 0.000000 5.305680 2.852299 6.531939 2.550599 3.214241 4.507441 1.423907 3.864216 5.308889 3.214618 5.455657 2.441966 4.641614 0.000000 5.986789 3.794580 5.104218 2.574251 2.971983 3.492699 3.352331 1.418184 3.709935 3.673571 4.499717 3.341648 2.437870 4.719910 0.000000 1.831082 4.732448 5.090292 3.862186 2.447644 2.821866 4.277322 4.754983 4.351386 1.405383 2.408586 5.113786 6.100515 4.470005 4.635147 0.000000 2.800222 5.056897 4.227647 4.411676 2.860087 2.477051 5.203724 5.144938 3.850758 2.454912 1.411107 6.141003 6.382658 5.469811 5.017027 1.403336 0.000000 6.452809 4.756434 8.392259 3.899856 4.855524 6.245873 2.458114 4.318307 6.964106 4.695973 7.230818 1.414432 4.942652 2.817796 4.686201 5.967261 7.142247 0.000000 8.619811 4.242371 5.758209 3.880162 4.919498 5.170113 4.659168 2.458020 4.542117 6.017550 6.429800 4.570244 1.413181 5.941511 2.818530 7.110516 7.320549 5.780539 0.000000 5.876389 4.183794 7.939579 3.861173 4.527914 5.866900 2.463916 5.008338 6.713289 4.267643 6.732037 2.823854 5.708048 1.410228 5.749311 5.424571 6.572288 2.441636 6.914348 0.000000 7.187542 4.931973 5.828899 3.878162 4.339734 4.646737 4.595221 2.460402 4.563596 5.043787 5.575775 4.322751 2.819902 6.003600 1.412892 5.899407 6.163845 5.564062 2.441193 6.949385 0.000000 7.132475 4.269649 1.478558 4.942254 4.306876 3.148518 6.297125 5.454673 2.460221 5.326782 3.367124 7.540140 5.785314 6.526068 6.140048 5.432445 4.604446 8.754274 6.710247 7.895147 7.017641 0.000000 8.219382 5.088057 1.475768 5.462807 5.049172 3.792399 7.001872 5.264384 2.460576 6.244469 4.153870 7.956182 5.309756 7.671360 5.655363 6.436106 5.553961 9.323682 5.743565 9.078968 6.063541 2.449732 0.000000 6.430928 4.982204 8.778423 4.396238 5.216158 6.623824 2.849694 5.196931 7.439293 4.914068 7.530142 2.452951 5.838634 2.448927 5.741429 6.109915 7.338676 1.412050 6.850503 1.415337 6.768986 8.916440 9.829640 0.000000 8.426996 5.118636 6.133570 4.395887 5.157893 5.380420 5.140001 2.848770 4.933556 6.074034 6.460894 4.857698 2.451801 6.530089 2.451043 7.032183 7.233229 6.061091 1.413845 7.467113 1.414194 7.281622 6.111316 7.271237 0.000000 6.698603 2.187749 2.159922 2.726839 2.776065 2.175542 4.210552 2.913494 1.110232 4.167679 3.393622 5.264395 3.126606 4.846370 3.830703 4.891035 4.614384 6.571589 4.148794 6.239498 4.702216 2.664092 2.907012 6.992002 4.843140 0.000000 6.561525 3.542638 2.103280 3.343032 3.041631 2.150213 4.869488 2.912369 1.108553 4.281046 3.056130 5.643602 3.323360 5.802501 3.148675 4.773555 4.310596 7.043780 3.884769 7.169207 3.735154 3.382393 2.522956 7.712741 4.074842 1.780022 0.000000 2.898097 3.872071 5.946549 2.760638 2.183552 3.452119 2.451018 3.805568 4.784651 1.092226 3.893626 3.123398 5.128074 2.669929 3.900579 2.162303 3.433622 3.825727 6.221103 3.465630 5.254381 6.277246 7.202905 3.977753 6.280503 4.906666 5.119448 0.000000 4.984579 4.984228 2.373302 4.747653 3.425859 2.145824 6.005931 5.161695 2.656409 3.896688 1.095562 7.040165 6.066070 6.442324 5.187861 3.414018 2.185262 8.256900 6.867560 7.750955 6.103482 2.967285 3.573783 8.576373 6.891095 3.640239 3.140552 4.988815 0.000000 6.319438 3.993964 7.030668 2.829117 3.875433 5.059889 2.178057 2.528401 5.547834 4.120249 6.148442 1.093934 3.204119 3.437684 2.651862 5.412039 6.326882 2.173119 3.844490 3.917732 3.399095 7.693969 7.769049 3.439150 3.932475 5.269774 5.356539 3.637970 7.068314 0.000000 8.087531 2.460507 5.084483 2.774426 4.080713 4.453969 3.555502 2.173838 3.854425 5.300652 5.862494 3.973036 1.094558 4.511053 3.430620 6.512716 6.780726 5.143050 2.175298 5.567927 3.914135 5.600780 5.370015 5.841007 3.440930 3.022657 3.745962 5.492098 6.378235 3.770589 0.000000 5.198392 2.609615 6.009431 2.718970 3.067582 4.155456 2.178215 4.214307 4.953311 3.158221 5.018675 3.432360 4.973439 1.095376 5.160999 4.249975 5.085816 3.913084 6.352112 2.176907 6.500526 5.797581 7.224129 3.442063 7.015299 4.484677 5.631337 2.900410 5.941887 4.341306 4.724279 0.000000 5.020045 4.162150 5.244247 2.769979 2.675182 3.288081 3.395821 2.179236 3.916176 2.996178 4.035765 3.430350 3.432472 4.647671 1.095827 3.804292 4.286851 4.682420 3.914294 5.634110 2.174706 6.250983 5.981309 5.654624 3.440907 4.236842 3.483227 3.228688 4.822272 2.895344 4.338277 5.067442 0.000000 6.888641 0.992003 5.109337 2.033474 3.240333 3.954302 2.374964 2.910335 3.941742 4.217090 5.266982 3.439238 2.991632 2.619314 4.276967 5.462110 5.927995 4.376864 4.373284 3.766482 5.337023 5.109584 5.925715 4.516090 5.382581 3.056287 4.421036 4.286010 5.968762 3.904881 2.385819 2.532402 4.724006 0.000000 2.939847 6.116616 4.838103 5.505411 3.953896 3.468534 6.259795 6.201575 4.715563 3.446834 2.188419 7.164552 7.431935 6.458486 5.980300 2.179285 1.093816 8.112498 8.317737 7.494424 7.048223 5.152505 6.103183 8.266996 8.155746 5.552026 5.147704 4.334463 2.539813 7.343167 7.844190 6.038087 5.197094 6.991557 0.000000 7.153137 5.701464 9.242948 4.779402 5.742438 7.107301 3.445682 4.931823 7.785493 5.556357 8.079350 2.174708 5.456332 3.913467 5.104942 6.778556 7.966350 1.095691 6.073188 3.436942 5.760887 9.700271 10.101255 2.177957 6.215816 7.420682 7.747223 4.672435 9.097807 2.493787 5.748765 5.008746 5.126613 5.309888 8.912531 0.000000 9.669534 4.860241 6.333400 4.752118 5.866493 6.050045 5.480950 3.446651 5.245725 7.020573 7.332018 5.381181 2.175589 6.679043 3.914484 8.130209 8.298246 6.493747 1.095989 7.602554 3.436597 7.214063 6.129684 7.526078 2.179485 4.734277 4.619457 7.217476 7.696678 4.700773 2.500101 7.064245 5.010234 4.866009 9.294761 6.739019 0.000000 6.200003 4.838456 8.501013 4.723245 5.242568 6.505556 3.453063 5.982027 7.382719 4.899216 7.269109 3.919530 6.656482 2.172941 6.767493 5.906730 7.035074 3.436950 7.907963 1.095710 8.002530 8.284572 9.696673 2.181768 8.515287 6.892404 7.949193 4.137880 8.265221 5.013426 6.417730 2.503224 6.613142 4.401629 7.886184 4.346289 8.560575 0.000000 7.291596 5.905498 6.447697 4.747977 4.984623 5.239158 5.382301 3.448815 5.278735 5.485862 5.957927 5.001996 3.915703 6.775435 2.174705 6.166896 6.409297 6.145888 3.437169 7.657300 1.095843 7.717183 6.656476 7.391574 2.180893 5.579630 4.394566 5.685086 6.449062 4.042136 5.009878 7.299075 2.497364 6.350295 7.186761 6.229739 4.346702 8.713705 0.000000 6.271447 4.041763 2.123186 4.635269 3.815836 2.799070 5.847531 5.421534 2.681557 4.638892 2.861782 7.158182 5.962480 5.908338 6.103141 4.657412 3.897132 8.289386 7.029176 7.235313 7.148014 1.103646 3.401880 8.330072 7.569418 2.906863 3.733416 5.573922 2.678130 7.434384 5.795092 5.100169 6.063214 4.887392 4.444351 9.278638 7.635697 7.546881 7.829283 0.000000 7.777732 5.368596 2.123643 6.031257 5.307763 4.071980 7.382525 6.504678 3.412110 6.233136 4.001094 8.628268 6.810842 7.572406 7.110695 6.159281 5.167297 9.839892 7.655375 8.925836 7.922399 1.105016 2.686800 9.978756 8.179655 3.716104 4.209611 7.220536 3.351074 8.770282 6.632391 6.800124 7.185689 6.191235 5.520306 10.788306 8.116727 9.265639 8.560878 1.789583 0.000000 7.804788 3.955404 2.173359 4.922261 4.620516 3.685682 6.222219 5.435514 2.802801 5.758605 4.219397 7.472788 5.536761 6.397699 6.330344 6.087507 5.443776 8.651173 6.494469 7.739122 7.182866 1.118768 2.783263 8.774326 7.263056 2.546188 3.706424 6.602306 3.982706 7.663151 5.154505 5.660568 6.594941 4.655496 6.093803 9.604665 6.867228 8.102897 7.995068 1.795667 1.802736 0.000000 8.255614 5.454149 2.122234 5.569680 5.163586 3.950859 7.113959 5.106129 2.694909 6.320596 4.289417 7.915146 5.165498 7.950799 5.249434 6.503031 5.640889 9.317195 5.374221 9.344571 5.453613 3.403192 1.104744 9.963432 5.520047 3.301465 2.292258 7.262845 3.738407 7.586456 5.428561 7.634207 5.587010 6.298498 6.176973 10.008041 5.797467 10.053420 5.928988 4.228291 3.676138 3.805476 0.000000 8.893891 4.900341 2.180371 5.490864 5.379230 4.298861 6.995702 5.229226 2.809111 6.689183 4.927176 7.929381 4.993326 7.658734 5.819363 7.074658 6.337563 9.276839 5.393512 9.043810 6.165899 2.798255 1.119828 9.779542 5.975091 2.826803 2.870906 7.562723 4.496244 7.745895 4.882455 7.231462 6.317974 5.613224 6.986711 10.044853 5.605830 9.660370 6.879784 3.813340 3.135127 2.667871 1.799489 0.000000 8.786557 6.032203 2.118205 6.461525 5.924380 4.587406 7.988292 6.346283 3.410814 7.032899 4.684150 8.992258 6.410914 8.572652 6.701268 7.061236 6.030851 10.347094 6.826107 9.981599 7.098386 2.674026 1.105246 10.797688 7.163825 3.887952 3.560048 8.037168 3.901496 8.836498 6.434376 8.042712 6.957753 6.871603 6.419932 11.148761 7.171374 10.539097 7.628262 3.670728 2.434326 3.104700 1.789028 1.797125 0.000000 7.115460 6.033902 9.858886 5.491748 6.278350 7.690343 3.945339 6.260389 8.530384 5.880374 8.549927 3.446399 6.852701 3.442546 6.755108 6.998694 8.275558 2.180632 7.806095 2.183310 7.721778 9.957834 10.920040 1.095646 8.206509 8.074250 8.806951 4.891191 9.607179 4.343421 6.833042 4.348590 6.644645 5.512953 9.159140 2.513254 8.436574 2.517404 8.295200 9.341263 11.011017 9.799877 11.059002 10.859048 11.883196 0.000000 9.359858 6.180611 6.932302 5.491580 6.218447 6.366921 6.196359 3.944499 5.840788 7.104433 7.379452 5.809370 3.445744 7.591590 3.445141 8.006048 8.159345 6.931106 2.182627 8.479143 2.182896 8.140344 6.733824 8.195438 1.095732 5.789564 4.902461 7.305922 7.733424 4.826075 4.346782 8.101814 4.346613 6.417038 9.034283 6.963681 2.515200 9.538150 2.517277 8.504462 8.980769 8.122295 6.037800 6.573160 7.736466 9.084520 0.000000 0.2097142 0.1855331 0.1284832 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 289 290 290 290 290 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99380 LenC2= 17315 LenP2D= 53917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.30D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 291 291 291 292 292 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1439.71012573687 -1439.83196683941 -0.121841102542 -1440.07913137749 -0.247164538082 -1440.09417884952 -0.015047472029 -1440.12073899227 -0.026560142748 -1440.12196677967 -0.001227787398 -1440.12201818523 -0.000051405556 -1440.12203644577 -0.000018260544 -1440.12230639361 -0.000269947835 -1440.12231562727 -0.000009233664 -1440.12231022446 0.000005402804 -1440.12231677636 -0.000006551899 -1440.12231693141 -0.000000155047 -1440.12231693273 -0.000000001324 -1440.12231693290 -0.000000000161 -1440.12231693298 -0.000000000082 -1440.12231693 16 1.434838760431e+03 -8.028936315523e+03 2.825886989687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05961629e+00 -7.93090018e-01 -4.75254292e-01 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 17 8 7 6 6 6 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 -0.005710361 0.040870684 0.020810927 0.009504353 -0.002769327 -0.022138236 -0.009059805 -0.011891736 -0.007566910 -0.002292098 -0.002580368 0.003477202 -0.005143954 0.007096618 0.001665183 0.002460912 -0.008851712 -0.001312141 0.005320957 -0.005332494 0.005099817 0.002869712 0.006272858 0.000606461 0.004152634 -0.010037239 0.000778314 -0.005713676 0.000139777 -0.000333160 0.004916778 -0.007079079 -0.002047074 -0.004025572 -0.004974169 0.007162145 -0.002053537 -0.000718097 -0.006031893 0.008057999 0.001515925 -0.006230778 0.000901216 0.005756936 0.003925330 0.005177753 -0.020045577 -0.009322522 0.005189414 0.003732362 0.002325158 -0.008389266 -0.000671484 0.005014481 -0.003130707 -0.007549420 -0.005279806 0.001513748 0.006376986 -0.006940065 -0.000223230 0.000553822 0.010193275 0.006644806 0.006098985 0.005668235 0.011464826 0.010087255 0.006973858 -0.008396747 0.007346369 -0.002172690 -0.003130568 -0.008464325 0.006584164 0.007535177 0.003182548 0.000711995 0.002627578 0.002175347 -0.002914901 0.000124307 0.000046858 -0.000419290 -0.000307094 -0.001362500 -0.001088547 0.000626356 -0.001685858 0.001099804 0.000552836 -0.001234653 -0.002991753 0.001559696 0.000033806 -0.000545167 0.001347761 0.002267549 0.000808135 -0.007929068 0.000722979 -0.003727418 0.002206685 0.002152508 0.001806917 -0.003987744 -0.000184723 0.002188770 -0.001368321 -0.004184739 -0.002061272 0.000666691 0.003189441 -0.003228901 0.000084392 0.000245655 0.004579260 -0.001247013 0.001089661 -0.000923250 0.004503274 -0.001749530 -0.001408170 -0.004017166 -0.003705998 -0.001022689 -0.000523366 -0.001788915 0.002792192 -0.009588615 -0.003242946 -0.004191502 0.001056876 0.000164009 -0.002227078 -0.003588913 0.003035291 -0.000881806 -0.001239915 -0.004049340 0.002735396 0.040870684 0.006512202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1440.13863483997 -1440.13861751521 0.000017324764 -1440.13862009695 -0.000002581743 -1440.13848275523 0.000137341716 -1440.13849094947 -0.000008194236 -1440.13848843101 0.000002518464 -1440.13849134222 -0.000002911213 -1440.13849135571 -0.000000013492 -1440.13849135670 -0.000000000986 -1440.13849135685 -0.000000000154 -1440.13849135685 0.000000000002 -1440.13849136 11 1.433724247641e+03 -7.939620145633e+03 2.781874157538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.692757 -18.768641 -13.984498 -9.984259 -9.957182 -9.926608 -9.922244 -9.920535 -9.915857 -9.915387 -9.914918 -9.913677 -9.913163 -9.912806 -9.912459 -9.912237 -9.911883 -9.910667 -9.909555 -9.909319 -9.909228 -9.909120 -9.905434 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0.178751 0.186337 0.190728 0.195798 0.199010 0.206573 0.208669 0.213487 0.218878 0.225589 0.234375 0.239093 0.246936 0.247129 0.255947 0.259410 0.263883 0.267625 0.273191 0.281443 0.283748 0.284768 0.290618 0.297719 0.301452 0.306013 0.308140 0.316066 0.325288 0.330684 0.334392 0.336267 0.346817 0.348231 0.352583 0.357027 0.359446 0.364446 0.368586 0.371864 0.377263 0.381268 0.383911 0.385996 0.393020 0.400260 0.406396 0.409089 0.414295 0.418142 0.420607 0.424479 0.428227 0.432556 0.436996 0.444585 0.444940 0.460901 0.467058 0.476563 0.483302 0.487387 0.492759 0.505468 0.508685 0.521133 0.524779 0.529401 0.547396 0.558919 0.564549 0.582381 0.591752 0.600702 0.602326 0.609093 0.618673 0.624198 0.630854 0.632510 0.644935 0.648169 0.652269 0.658955 0.671743 0.681790 0.691356 0.694058 0.705480 0.715812 0.728151 0.740206 0.755971 0.759526 0.788106 0.805315 0.824980 0.835256 0.857524 0.871611 0.871833 0.882197 0.903495 0.911316 0.918394 0.923760 0.929487 0.939095 0.954930 0.964973 0.983833 0.987698 0.995034 1.011490 1.024714 1.032534 1.044951 1.050492 1.062027 1.066556 1.084116 1.109225 1.116282 1.129827 1.140799 1.149460 1.157336 1.165122 1.174208 1.181481 1.194501 1.208321 1.228422 1.231937 1.278615 1.287483 1.314036 1.335128 1.361857 1.388300 1.393194 1.424281 1.451727 1.496712 1.504330 1.527315 1.550423 1.792045 5.886166 5.919342 5.923832 8.830115 22.286690 22.376926 22.389608 22.541029 22.549265 22.558358 22.559413 22.568946 22.582603 22.601826 22.605010 22.653620 22.664954 22.678716 22.680337 22.687425 22.708700 22.735122 22.763778 22.774630 22.779822 22.816920 31.547905 41.562861 217.733504 137.016896 29.117142 22.049965 15.958627 15.955803 15.953759 15.953869 15.953577 15.955642 15.955634 15.955644 15.954155 15.953857 15.954015 15.955683 15.955399 15.956322 15.954296 15.954358 15.952607 15.956172 15.954046 15.957734 15.957513 15.953550 21.398104 20.479237 20.497434 20.497439 2.460303 1.732606 1.810964 1.619885 1.493903 2.186907 1.685078 1.629239 1.706554 1.619345 1.694211 1.722980 1.421907 1.674346 1.690070 1.456803 1.446354 1.463075 1.518283 1.592803 1.505933 1.532830 1.191033 1.053700 1.372110 1.314889 1.349114 1.388180 1.300976 1.179376 1.384972 1.418431 1.355684 1.346250 1.296217 1.310196 1.203856 1.198348 1.277946 1.454375 1.326553 1.071003 1.294679 1.130536 1.115389 1.345682 1.380903 1.235373 1.338936 1.392901 1.455698 1.438316 1.609283 1.834601 1.805022 2.375927 1.728228 1.146654 1.203141 1.222186 1.262268 1.728718 1.602982 1.688634 1.418784 1.427057 1.427400 1.517267 1.435838 1.518393 2.653445 1.570563 1.501752 1.581004 1.562178 1.313327 1.351017 1.316569 1.406012 1.235644 1.409730 1.208244 1.232631 1.366727 1.212324 1.153913 1.315442 1.413577 1.255863 1.196737 1.323004 1.449323 1.472920 1.298686 1.363789 1.237880 1.125485 1.302878 1.652110 1.603462 1.404255 1.130147 1.363033 1.410811 1.140068 1.533928 1.269022 1.273671 1.247840 1.309297 1.391758 1.430178 1.401734 1.538139 1.502076 1.368290 1.539011 1.441276 1.735105 1.370931 1.542554 1.383520 1.322925 1.347452 1.407610 1.647586 1.451014 1.792067 1.817697 1.765423 1.866859 1.519846 1.711987 1.819547 1.733230 1.556788 1.760755 2.253928 2.412109 2.001090 1.816224 2.019133 1.945883 1.733279 1.827378 2.062949 2.066476 2.052684 2.018812 1.913062 1.872077 1.885342 2.019000 2.034375 2.086912 1.862069 2.047284 2.119359 2.147233 1.929229 2.043555 2.031519 1.904900 2.031771 2.380032 1.968758 2.266869 2.047565 2.454386 2.192235 2.163327 2.499711 2.241961 3.135813 2.209957 2.806396 2.297070 2.577466 2.298598 2.078988 2.442317 2.424808 2.352050 2.636866 3.029521 2.532445 2.549948 2.523050 2.310591 2.443046 2.431449 2.622766 2.565392 2.648563 2.878518 2.782874 2.846539 2.843194 2.807382 2.922144 2.817890 2.840645 2.882337 2.926795 2.929800 2.858491 2.938233 2.988108 2.928628 2.809446 2.768422 2.976102 2.900116 2.806741 2.791708 2.923359 2.949442 2.748515 2.749569 2.643261 2.616119 2.831408 2.651751 3.100522 2.843414 2.856029 2.774681 2.816902 2.664231 2.805391 2.813992 2.745302 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5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74383 1.22403 0.97456 1.01035 1.08638 0.92761 1.80307 1.78623 1.79831 0.22734 0.22879 0.22818 0.92676 0.71085 0.86107 0.97168 0.66230 0.90292 1.13238 0.85936 0.94431 0.93802 1.11700 1.33750 0.97321 0.35617 0.52678 0.27751 1.15939 0.83093 0.82942 0.74047 1.01366 0.94797 1.04858 0.21140 0.11625 0.22366 1.17447 0.81352 0.72784 0.71422 0.89497 0.89135 0.72223 0.08932 0.03647 0.01429 1.17439 0.81375 0.74900 0.45252 0.88393 0.88349 0.81391 -0.11602 -0.10200 0.15614 1.17440 0.81373 0.75251 0.46194 0.91155 0.87782 0.78712 -0.14341 -0.03149 0.14024 1.17440 0.81378 0.74714 0.46255 0.87413 0.85749 0.85094 -0.07991 -0.00718 0.08380 1.17440 0.81379 0.74970 0.45730 0.78496 0.88486 0.91323 0.20027 -0.12074 -0.24588 1.17427 0.81403 0.72342 0.72194 0.82425 0.89157 0.93835 0.06428 0.11923 0.21544 1.17433 0.81390 0.74870 0.55684 0.93674 0.89016 0.80737 0.10472 0.11775 0.15627 1.17437 0.81395 0.75155 0.57559 0.95172 0.88592 0.78014 0.19901 0.06000 0.16992 1.17438 0.81395 0.75301 0.56852 0.88236 0.88302 0.84885 0.04167 0.17515 0.21762 1.17438 0.81401 0.75024 0.55337 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0.11443 0.01667 0.50824 0.22144 0.51125 0.25554 0.51146 0.20240 0.50762 0.19959 0.51420 0.22430 0.51525 0.24206 0.51355 0.19931 0.51510 0.21827 0.48476 0.16050 0.51219 0.23447 0.51565 0.25518 0.51601 0.25812 0.51565 0.25209 0.51572 0.25444 0.51326 0.24043 0.51374 0.26888 0.50884 0.29731 0.51367 0.25844 0.50947 0.30205 0.51348 0.26662 0.51548 0.25287 0.51564 0.25525 Mulliken charges: 1 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 Cl O N C C C 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 -0.074258 -0.462235 -0.121727 -0.078676 0.290900 0.255600 0.222873 0.388109 -0.486777 -0.306782 -0.362172 -0.358535 -0.417047 -0.379848 -0.392323 -0.160348 -0.272438 -0.249415 -0.233819 -0.243663 -0.239303 -0.634981 -0.623027 -0.235101 -0.245215 0.270317 0.233209 0.286141 0.292787 0.261498 0.242692 0.287144 0.266630 0.354737 0.253338 0.229169 0.225868 0.232262 0.229836 0.246314 0.217385 0.193844 0.227888 0.188477 0.219906 0.231657 0.229111 0.00000 -9.04418993e-01 -1.00232540e+00 -4.76852534e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2988 -2.5477 -1.2120 3.6392 -144.2202 -152.2089 -149.1791 -6.4056 -1.4355 -6.5430 4.3159 -3.6728 -0.6430 -6.4056 -1.4355 -6.5430 -52.5946 -165.1166 7.6297 -57.0676 -13.1960 -3.3293 -26.2414 -52.2247 -22.3313 10.4532 -5286.8244 -5056.1275 -1746.4280 88.6961 32.5288 179.7287 -331.8594 102.9296 -244.4520 -1642.8498 -1207.7927 -1108.5508 -33.5020 47.1868 74.5310 0 -1440.1384914 6.989E-9 9.727E-6 3.2087313,-2.7306581,-0.4780732,-4.7623843,-1.0672238,-4.8645257 C01 [X(C22H22Cl1N1O1)] -0.904419 -1.0023254 -0.4768525 @ 0.000004557 -0.000009829 0.000000191 0.000006909 0.000030674 0.000024376 -0.000006723 0.000004098 -0.000027776 0.000003203 -0.000014730 -0.000002561 -0.000002810 -0.000001818 -0.000007503 -0.000001388 -0.000000110 0.000003654 0.000001039 0.000018997 -0.000010554 -0.000011287 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0.000005941 0.000002548 -0.000003867 0.000003562 0.000000769 0.000006513 -0.000000141 0.000002700 0.000000656 -0.000003604 0.000001867 0.000007622 0.000002180 -0.000002776 -0.000002774 0.000000995 0.000002726 0.000008891 -0.000004036 0.000009052 -0.000006566 -0.000000494 -0.000002403 0.000007200 -0.000000478 0.000000912 -0.000002049 -0.000004005 0.000002953 -0.000001098 0.000001255 -0.000011418 -0.000000081 0.000001722 0.000000626 0.000003646 0.000004325 -0.000000205 -0.000001586 329.6944999999998 AuxInfo=1/0/N:22,23,24,25,18,20,19,21,12,14,13,15,11,17,10,9,6,7,8,16,5,4,1,3,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:47ClONCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s4;s3s6;s5;s6;s7;s8;s7;s8;s1s10;s11s16;s12;s13;s14;s15;s3;s3;s18s20;s19s21;s9;s9;s10;s11;s12;s13;s14;s15;s2;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000264983 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C22H22ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.6944999999998 0 1 AuxInfo=1/0/N:22,23,24,25,18,20,19,21,12,14,13,15,11,17,10,9,6,7,8,16,5,4,1,3,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:47ClONCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s4;s3s6;s5;s6;s7;s8;s7;s8;s1s10;s11s16;s12;s13;s14;s15;s3;s3;s18s20;s19s21;s9;s9;s10;s11;s12;s13;s14;s15;s2;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29191.inp" -scrdir="/scratch/" chk=000264983-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264983 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000054 0.087338 0.025210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.057585e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2283.8832905032 302 700 302 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.6944999999998 AuxInfo=1/0/N:22,23,24,25,18,20,19,21,12,14,13,15,11,17,10,9,6,7,8,16,5,4,1,3,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:47ClONCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s4;s3s6;s5;s6;s7;s8;s7;s8;s1s10;s11s16;s12;s13;s14;s15;s3;s3;s18s20;s19s21;s9;s9;s10;s11;s12;s13;s14;s15;s2;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.292561 0.000000 6.871092 4.183007 0.000000 5.347466 1.500435 4.501201 0.000000 4.124597 2.431090 3.841869 1.552311 0.000000 4.652822 2.982074 2.515276 2.604271 1.431508 0.000000 5.339645 2.437160 5.995488 1.547973 2.589589 3.927507 0.000000 6.255186 2.495373 4.653705 1.547707 2.542489 3.166450 2.558445 0.000000 6.181801 2.989685 1.484877 3.084409 2.609116 1.533302 4.612432 3.180892 0.000000 2.794005 3.578069 4.953896 2.563975 1.417639 2.456233 2.876957 3.582162 3.887871 0.000000 4.103460 4.308201 2.828364 3.889057 2.449907 1.415955 5.031706 4.459825 2.527987 2.801617 0.000000 5.937427 3.639461 7.072236 2.607280 3.659496 4.988219 1.415633 2.912514 5.619784 3.763758 6.057950 0.000000 7.645277 2.842680 5.022003 2.577715 3.767225 4.162100 3.440442 1.415129 3.682308 4.924604 5.520549 3.657423 0.000000 5.305679 2.852299 6.531939 2.550598 3.214241 4.507441 1.423906 3.864216 5.308889 3.214618 5.455658 2.441966 4.641614 0.000000 5.986788 3.794580 5.104218 2.574251 2.971982 3.492699 3.352331 1.418184 3.709935 3.673570 4.499717 3.341648 2.437870 4.719910 0.000000 1.831082 4.732447 5.090292 3.862185 2.447643 2.821865 4.277322 4.754983 4.351386 1.405382 2.408586 5.113787 6.100515 4.470005 4.635146 0.000000 2.800222 5.056897 4.227647 4.411675 2.860087 2.477050 5.203724 5.144938 3.850758 2.454911 1.411106 6.141004 6.382658 5.469811 5.017027 1.403336 0.000000 6.452808 4.756434 8.392259 3.899855 4.855523 6.245873 2.458114 4.318306 6.964106 4.695973 7.230819 1.414430 4.942652 2.817795 4.686201 5.967260 7.142246 0.000000 8.619810 4.242370 5.758210 3.880162 4.919497 5.170113 4.659168 2.458020 4.542117 6.017550 6.429800 4.570244 1.413180 5.941511 2.818530 7.110515 7.320549 5.780538 0.000000 5.876388 4.183794 7.939579 3.861173 4.527914 5.866901 2.463916 5.008338 6.713289 4.267643 6.732037 2.823855 5.708048 1.410228 5.749311 5.424571 6.572288 2.441636 6.914347 0.000000 7.187542 4.931973 5.828900 3.878162 4.339734 4.646737 4.595222 2.460402 4.563597 5.043788 5.575776 4.322751 2.819903 6.003600 1.412892 5.899407 6.163846 5.564062 2.441192 6.949385 0.000000 7.132474 4.269650 1.478558 4.942254 4.306876 3.148518 6.297125 5.454674 2.460221 5.326782 3.367124 7.540140 5.785313 6.526068 6.140047 5.432444 4.604445 8.754274 6.710247 7.895147 7.017641 0.000000 8.219381 5.088057 1.475767 5.462807 5.049172 3.792399 7.001872 5.264384 2.460575 6.244468 4.153870 7.956182 5.309755 7.671359 5.655362 6.436105 5.553961 9.323681 5.743565 9.078967 6.063541 2.449731 0.000000 6.430927 4.982204 8.778423 4.396237 5.216158 6.623824 2.849694 5.196932 7.439293 4.914069 7.530142 2.452951 5.838634 2.448927 5.741430 6.109915 7.338675 1.412051 6.850502 1.415337 6.768987 8.916440 9.829640 0.000000 8.426996 5.118636 6.133570 4.395887 5.157893 5.380420 5.140001 2.848770 4.933557 6.074034 6.460894 4.857699 2.451801 6.530089 2.451043 7.032183 7.233229 6.061091 1.413845 7.467114 1.414194 7.281622 6.111315 7.271237 0.000000 6.698603 2.187749 2.159922 2.726840 2.776065 2.175543 4.210552 2.913494 1.110232 4.167679 3.393622 5.264396 3.126605 4.846370 3.830703 4.891035 4.614384 6.571588 4.148793 6.239498 4.702215 2.664092 2.907012 6.992002 4.843140 0.000000 6.561525 3.542637 2.103281 3.343032 3.041630 2.150212 4.869488 2.912369 1.108553 4.281046 3.056130 5.643602 3.323359 5.802500 3.148674 4.773554 4.310596 7.043779 3.884769 7.169206 3.735154 3.382393 2.522956 7.712741 4.074842 1.780021 0.000000 2.898097 3.872071 5.946549 2.760637 2.183551 3.452119 2.451018 3.805568 4.784651 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6.009432 2.718970 3.067582 4.155457 2.178214 4.214307 4.953312 3.158221 5.018675 3.432361 4.973440 1.095376 5.160999 4.249975 5.085816 3.913084 6.352112 2.176906 6.500527 5.797581 7.224129 3.442062 7.015300 4.484678 5.631337 2.900410 5.941888 4.341306 4.724279 0.000000 5.020045 4.162150 5.244248 2.769979 2.675182 3.288081 3.395822 2.179236 3.916177 2.996178 4.035765 3.430350 3.432473 4.647671 1.095828 3.804291 4.286851 4.682419 3.914294 5.634110 2.174707 6.250983 5.981309 5.654624 3.440907 4.236842 3.483228 3.228688 4.822273 2.895343 4.338277 5.067442 0.000000 6.888641 0.992003 5.109337 2.033474 3.240333 3.954303 2.374964 2.910335 3.941742 4.217089 5.266982 3.439238 2.991632 2.619314 4.276966 5.462109 5.927995 4.376863 4.373284 3.766482 5.337023 5.109584 5.925715 4.516089 5.382581 3.056287 4.421035 4.286009 5.968762 3.904880 2.385820 2.532402 4.724006 0.000000 2.939847 6.116616 4.838103 5.505410 3.953896 3.468533 6.259794 6.201575 4.715563 3.446833 2.188419 7.164552 7.431934 6.458485 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3.436950 7.907963 1.095710 8.002531 8.284572 9.696673 2.181768 8.515288 6.892405 7.949192 4.137880 8.265222 5.013427 6.417731 2.503224 6.613142 4.401629 7.886184 4.346289 8.560575 0.000000 7.291596 5.905497 6.447697 4.747977 4.984622 5.239158 5.382301 3.448814 5.278736 5.485862 5.957927 5.001996 3.915703 6.775434 2.174705 6.166895 6.409297 6.145887 3.437169 7.657300 1.095842 7.717183 6.656476 7.391574 2.180894 5.579630 4.394566 5.685086 6.449062 4.042135 5.009878 7.299075 2.497364 6.350295 7.186760 6.229739 4.346702 8.713705 0.000000 6.271447 4.041764 2.123186 4.635270 3.815837 2.799070 5.847531 5.421535 2.681557 4.638892 2.861783 7.158183 5.962480 5.908338 6.103141 4.657411 3.897132 8.289386 7.029176 7.235313 7.148015 1.103645 3.401880 8.330072 7.569418 2.906864 3.733416 5.573922 2.678131 7.434384 5.795093 5.100169 6.063214 4.887393 4.444351 9.278638 7.635698 7.546881 7.829284 0.000000 7.777731 5.368597 2.123642 6.031257 5.307763 4.071980 7.382525 6.504678 3.412109 6.233136 4.001093 8.628268 6.810842 7.572406 7.110694 6.159280 5.167297 9.839891 7.655375 8.925835 7.922399 1.105016 2.686800 9.978755 8.179655 3.716104 4.209611 7.220536 3.351074 8.770281 6.632391 6.800125 7.185689 6.191235 5.520306 10.788305 8.116727 9.265639 8.560878 1.789583 0.000000 7.804788 3.955404 2.173359 4.922262 4.620516 3.685682 6.222219 5.435515 2.802801 5.758605 4.219397 7.472789 5.536761 6.397699 6.330344 6.087506 5.443776 8.651173 6.494469 7.739122 7.182867 1.118768 2.783263 8.774326 7.263056 2.546188 3.706424 6.602306 3.982706 7.663151 5.154506 5.660569 6.594941 4.655497 6.093803 9.604665 6.867228 8.102897 7.995068 1.795667 1.802736 0.000000 8.255613 5.454148 2.122234 5.569680 5.163586 3.950859 7.113959 5.106129 2.694908 6.320595 4.289416 7.915147 5.165497 7.950798 5.249434 6.503030 5.640889 9.317194 5.374221 9.344571 5.453613 3.403191 1.104744 9.963431 5.520047 3.301464 2.292258 7.262844 3.738407 7.586456 5.428561 7.634207 5.587010 6.298497 6.176972 10.008040 5.797467 10.053420 5.928988 4.228290 3.676137 3.805476 0.000000 8.893890 4.900341 2.180371 5.490865 5.379230 4.298861 6.995702 5.229226 2.809111 6.689183 4.927176 7.929382 4.993325 7.658733 5.819363 7.074658 6.337563 9.276839 5.393512 9.043809 6.165899 2.798255 1.119828 9.779542 5.975091 2.826802 2.870906 7.562722 4.496244 7.745895 4.882455 7.231462 6.317975 5.613224 6.986710 10.044852 5.605830 9.660370 6.879784 3.813340 3.135126 2.667871 1.799490 0.000000 8.786556 6.032203 2.118205 6.461525 5.924380 4.587406 7.988293 6.346283 3.410814 7.032899 4.684150 8.992259 6.410914 8.572652 6.701269 7.061236 6.030852 10.347094 6.826108 9.981599 7.098387 2.674026 1.105247 10.797688 7.163825 3.887952 3.560048 8.037168 3.901496 8.836498 6.434376 8.042712 6.957754 6.871603 6.419932 11.148761 7.171374 10.539097 7.628263 3.670728 2.434326 3.104700 1.789029 1.797125 0.000000 7.115460 6.033901 9.858887 5.491748 6.278350 7.690343 3.945339 6.260389 8.530385 5.880375 8.549927 3.446398 6.852702 3.442546 6.755108 6.998694 8.275558 2.180632 7.806094 2.183310 7.721778 9.957834 10.920039 1.095646 8.206509 8.074250 8.806950 4.891191 9.607179 4.343421 6.833042 4.348589 6.644644 5.512953 9.159139 2.513254 8.436574 2.517404 8.295199 9.341263 11.011017 9.799877 11.059002 10.859048 11.883196 0.000000 9.359858 6.180610 6.932302 5.491580 6.218447 6.366921 6.196359 3.944498 5.840788 7.104433 7.379452 5.809371 3.445744 7.591590 3.445141 8.006048 8.159345 6.931105 2.182628 8.479144 2.182896 8.140344 6.733824 8.195439 1.095732 5.789564 4.902461 7.305923 7.733425 4.826075 4.346782 8.101814 4.346613 6.417038 9.034283 6.963682 2.515199 9.538150 2.517277 8.504462 8.980769 8.122295 6.037800 6.573160 7.736466 9.084520 0.000000 C22H22ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.6944999999998 AuxInfo=1/0/N:22,23,24,25,18,20,19,21,12,14,13,15,11,17,10,9,6,7,8,16,5,4,1,3,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:47ClONCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s4;s3s6;s5;s6;s7;s8;s7;s8;s1s10;s11s16;s12;s13;s14;s15;s3;s3;s18s20;s19s21;s9;s9;s10;s11;s12;s13;s14;s15;s2;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2097142 0.1855332 0.1284832 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99380 LenC2= 17315 LenP2D= 53917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.30D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 291 291 291 291 292 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1439.75711036917 -1439.85420318332 -0.097092814157 -1440.08565686825 -0.231453684921 -1440.10559192478 -0.019935056539 -1440.13628304992 -0.030691125133 -1440.13846914372 -0.002186093803 -1440.13860011016 -0.000130966435 -1440.13863533123 -0.000035221079 -1440.13864541599 -0.000010084758 -1440.13853232162 0.000113094376 -1440.13854279679 -0.000010475178 -1440.13854180323 0.000000993561 -1440.13854298930 -0.000001186069 -1440.13854301141 -0.000000022110 -1440.13854301283 -0.000000001418 -1440.13854301291 -0.000000000079 -1440.13854301301 -0.000000000101 -1440.13854301 17 1.433723925132e+03 -7.939619643412e+03 2.781873884764e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296380 IEndB= 296380 NGot= 939524096 MDV= 939335863 LenX= 939335863 LenY= 939244218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 4.49D+02 6.90D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 9.63D+01 1.38D+00. 141 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 5.95D-01 8.80D-02. 141 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 3.86D-04 1.76D-03. 100 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 5.77D-08 1.47D-05. 13 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 4.86D-12 1.89D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 2.73D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 680 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.131 -20.519 268.570 2.312 -4.282 204.942 475.604 -44.832 482.872 -5.822 -0.878 406.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9652.800S Mon Mar 5 19:14:21 2018 -100.69276 -18.76864 -13.98450 -9.98426 -9.95717 -9.92663 -9.92223 -9.92054 -9.91587 -9.91540 -9.91493 -9.91369 -9.91315 -9.91282 -9.91247 -9.91224 -9.91189 -9.91065 -9.90957 -9.90932 -9.90922 -9.90913 -9.90543 -9.90078 -9.89882 -9.17178 -6.99742 -6.98387 -6.98357 -0.93793 -0.83074 -0.80185 -0.78921 -0.78089 -0.75587 -0.72103 -0.68714 -0.68328 -0.68015 -0.67726 -0.67606 -0.62915 -0.62504 -0.60628 -0.56017 -0.55806 -0.55175 -0.54203 -0.53788 -0.51656 -0.50604 -0.48137 -0.47388 -0.45046 -0.44254 -0.42810 -0.41862 -0.41603 -0.41094 -0.40493 -0.39975 -0.39670 -0.39176 -0.39012 -0.38332 -0.38113 -0.37820 -0.37464 -0.35463 -0.34870 -0.33794 -0.33721 -0.32955 -0.32903 -0.32384 -0.32072 -0.31565 -0.31372 -0.31254 -0.30535 -0.30272 -0.29728 -0.28473 -0.27151 -0.25988 -0.24461 -0.23825 -0.23346 -0.22892 -0.22459 -0.22342 -0.20571 -0.15572 -0.05705 -0.05245 -0.04790 -0.04354 -0.03886 -0.03206 -0.00607 0.04641 0.07602 0.07609 0.08685 0.08803 0.09236 0.09749 0.10672 0.11638 0.11817 0.12359 0.12592 0.12826 0.13325 0.13546 0.13797 0.14401 0.14984 0.15146 0.15583 0.15849 0.16101 0.16580 0.16888 0.17524 0.17875 0.18634 0.19072 0.19579 0.19901 0.20656 0.20866 0.21349 0.21886 0.22558 0.23436 0.23910 0.24694 0.24713 0.25595 0.25939 0.26388 0.26763 0.27319 0.28145 0.28375 0.28474 0.29063 0.29772 0.30143 0.30602 0.30816 0.31606 0.32530 0.33069 0.33439 0.33626 0.34682 0.34822 0.35258 0.35700 0.35944 0.36445 0.36857 0.37184 0.37722 0.38127 0.38390 0.38600 0.39302 0.40025 0.40640 0.40909 0.41429 0.41814 0.42060 0.42447 0.42822 0.43256 0.43700 0.44459 0.44493 0.46090 0.46705 0.47656 0.48329 0.48739 0.49274 0.50545 0.50869 0.52115 0.52477 0.52939 0.54739 0.55893 0.56452 0.58240 0.59174 0.60068 0.60229 0.60910 0.61864 0.62419 0.63083 0.63251 0.64493 0.64816 0.65226 0.65896 0.67174 0.68177 0.69134 0.69405 0.70548 0.71580 0.72815 0.74022 0.75597 0.75956 0.78813 0.80531 0.82498 0.83526 0.85753 0.87161 0.87183 0.88219 0.90349 0.91131 0.91838 0.92374 0.92948 0.93909 0.95493 0.96498 0.98385 0.98770 0.99503 1.01150 1.02471 1.03253 1.04496 1.05048 1.06202 1.06657 1.08410 1.10922 1.11628 1.12982 1.14081 1.14944 1.15733 1.16514 1.17421 1.18149 1.19450 1.20831 1.22843 1.23194 1.27862 1.28748 1.31403 1.33512 1.36187 1.38830 1.39323 1.42429 1.45173 1.49672 1.50433 1.52732 1.55043 1.79204 5.88615 5.91932 5.92384 8.83012 22.28669 22.37693 22.38960 22.54103 22.54926 22.55835 22.55941 22.56894 22.58260 22.60183 22.60501 22.65361 22.66494 22.67870 22.68034 22.68742 22.70871 22.73513 22.76378 22.77462 22.77981 22.81693 31.54790 41.56286 217.73351 1-A. Mulliken charges: 1 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 Cl O N C C C 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 -0.074248 -0.462227 -0.121644 -0.078662 0.291184 0.255976 0.222650 0.387748 -0.487104 -0.306929 -0.362391 -0.358393 -0.417047 -0.379872 -0.392092 -0.160351 -0.272470 -0.249460 -0.233879 -0.243594 -0.239285 -0.634962 -0.622942 -0.235035 -0.245180 0.270361 0.233260 0.286197 0.292842 0.261411 0.242692 0.287171 0.266582 0.354742 0.253340 0.229174 0.225906 0.232232 0.229820 0.246309 0.217376 0.193834 0.227878 0.188446 0.219886 0.231640 0.229108 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 Cl O N C C C C C C C C C C C C C C C C C C C C C C -0.074248 -0.107485 -0.121644 -0.078662 0.291184 0.255976 0.222650 0.387748 0.016517 -0.020731 -0.069549 -0.096982 -0.174355 -0.092701 -0.125510 -0.160351 -0.019130 -0.020286 -0.007973 -0.011362 -0.009465 0.022558 0.013269 -0.003395 -0.016072 0.00000 -1.15544181e-01 -1.37468873e+00 -3.83991705e-01 2.79130849e+02 -2.05190545e+01 2.68570374e+02 2.31210358e+00 -4.28180010e+00 2.04942218e+02 -6.8056 -4.3283 -0.0015 -0.0002 0.0017 2.7137 21.7791 36.5527 42.5588 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6913 36.4942 42.5255 51.4361 53.5333 58.3155 67.7630 85.8605 90.6334 136.9426 159.6947 191.4734 206.2222 218.5760 221.8463 233.7986 245.7956 253.2373 278.9583 284.0942 293.3733 310.9930 334.8479 347.9890 357.9601 392.3577 401.8973 407.0254 415.9404 436.9657 469.6449 495.2168 517.5231 544.3841 592.5319 614.8272 615.7677 635.2769 638.5283 651.3859 701.3595 705.8182 710.9595 728.2096 763.0114 768.4994 803.4805 828.0502 843.5224 858.8399 863.8567 878.2997 891.8291 915.8851 932.7087 942.6741 951.8487 969.7555 982.9701 988.4768 989.8540 991.2011 998.1004 1002.8931 1008.6440 1027.8545 1028.9200 1030.6258 1037.4104 1081.3631 1086.6788 1088.9508 1089.7595 1092.1717 1137.4160 1148.4397 1162.1548 1172.4319 1173.4002 1174.1770 1189.1995 1195.4231 1197.5009 1206.6844 1251.7792 1265.5214 1285.0561 1302.1681 1315.1140 1322.0784 1337.7985 1374.1039 1377.5585 1379.4656 1392.7801 1418.2764 1432.3636 1434.5015 1437.6245 1457.1070 1459.1090 1466.1293 1476.2194 1477.9574 1479.0071 1480.2875 1487.1112 1568.8948 1587.6849 1590.3369 1597.7127 1607.6726 1610.6182 2853.9540 2871.5184 2948.5344 3004.8771 3015.3369 3024.2337 3074.8895 3083.5556 3123.2258 3126.7870 3129.9431 3135.9833 3136.4228 3142.6238 3149.2420 3152.7651 3158.5848 3165.2864 3167.3677 3168.9589 3172.9731 3539.5369 5.5250 3.8475 4.1956 3.6893 3.3047 4.3245 4.6622 3.8731 4.7378 4.4327 6.2943 5.1779 2.8062 2.1837 1.3181 1.1797 3.5126 4.0192 4.4817 2.3170 3.8384 4.3024 3.3805 4.3429 2.3032 3.3714 2.8343 2.8394 2.8994 4.0890 3.6425 3.9868 3.9698 4.2711 5.2496 6.3713 6.3729 6.0740 5.6936 5.8042 5.9359 1.7488 1.8033 4.0707 2.1578 1.8702 4.1611 3.7280 1.3794 1.2508 1.2535 1.9959 2.0893 3.1965 2.0644 1.8546 2.6896 1.7029 1.4091 2.4170 5.6663 2.0974 1.3179 1.3146 1.4437 2.3324 2.2963 2.1633 1.5434 2.1662 1.7139 1.4371 1.6422 1.7597 1.4336 1.5964 2.8007 1.0719 1.8398 1.0876 1.2022 1.1581 2.1358 3.5565 1.5209 2.1906 1.7408 1.4869 1.3500 1.3451 2.1383 3.9012 8.1885 6.9497 2.2387 1.1402 2.1902 2.2212 1.1796 1.7289 1.0487 1.2774 1.0823 1.4483 2.0334 1.5789 1.0596 7.6359 6.0472 6.1794 7.0003 6.0133 6.0564 1.0564 1.0556 1.0595 1.0987 1.0726 1.0741 1.1010 1.1008 1.0846 1.0849 1.0877 1.0883 1.0890 1.0926 1.0930 1.0950 1.0955 1.1010 1.0951 1.1002 1.0917 1.0661 0.0015 0.0030 0.0045 0.0058 0.0056 0.0087 0.0126 0.0168 0.0229 0.0490 0.0946 0.1118 0.0703 0.0615 0.0382 0.0380 0.1250 0.1519 0.2055 0.1102 0.1946 0.2452 0.2233 0.3099 0.1739 0.3058 0.2697 0.2772 0.2955 0.4600 0.4734 0.5761 0.6264 0.7458 1.0859 1.4190 1.4237 1.4443 1.3677 1.4510 1.7203 0.5133 0.5371 1.2718 0.7402 0.6508 1.5827 1.5061 0.5783 0.5436 0.5511 0.9071 0.9791 1.5798 1.0581 0.9710 1.4357 0.9436 0.8022 1.3914 3.2711 1.2141 0.7735 0.7790 0.8654 1.4518 1.4323 1.3538 0.9787 1.4925 1.1924 1.0041 1.1490 1.2367 1.0928 1.2405 2.2287 0.8681 1.4925 0.8835 1.0017 0.9751 1.8045 3.0511 1.4042 2.0671 1.6938 1.4855 1.3757 1.3852 2.2548 4.3400 9.1553 7.7918 2.5586 1.3513 2.6475 2.6930 1.4364 2.1628 1.3154 1.6178 1.3896 1.8640 2.6207 2.0384 1.3807 11.0739 8.9811 9.2082 10.5285 9.1572 9.2566 5.0696 5.1285 5.4272 5.8450 5.7457 5.7880 6.1335 6.1669 6.2336 6.2494 6.2783 6.3060 6.3115 6.3574 6.3869 6.4128 6.4394 6.4993 6.4731 6.5093 6.4756 7.8694 0.5518 0.1199 0.2299 0.0497 0.5109 0.1449 1.1903 0.9550 0.7258 0.0837 0.7765 8.2198 0.3663 68.8481 0.9027 1.9704 7.0174 8.9430 3.5555 25.5356 7.3597 8.4733 3.3265 1.1106 12.2152 9.0151 0.0454 1.2209 2.5241 1.9355 3.8591 3.2422 5.2203 10.4667 5.2914 0.2803 0.1045 8.8297 17.4247 34.0887 13.3950 58.6701 38.7705 17.7906 44.2411 47.2610 22.4587 7.4857 40.3864 0.6657 0.1523 33.4670 4.3246 0.7529 18.1150 3.6174 14.0968 7.5602 0.0494 0.6525 0.6451 1.8857 0.3111 0.0623 5.4856 4.9523 68.0637 20.5786 18.1031 10.9082 1.8777 3.5014 1.3326 21.2032 10.2601 51.4976 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