Gaussian 09 GINC-KIMIK2019 CBGUSER 000186162 EM64L-G09RevD.01 9-Oct-2017 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 550.5745999999999 0 1 AuxInfo=1/0/N:28,26,29,23,20,18,25,19,24,22,15,17,16,14,21,27,1,2,3,4,13,12,11,7,10,8,9,6,5/E:(18,19,20)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,12.3,13.3,15.3,23.1,24.1,25.1,26.1,29.3/rA:43BrClClClS3SO1O1OO1O1NNCCC3C3CC3CC3C3CC3CC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;;;;;;s5s12;s13s14;s7s12s15;s12;s5;s17s18;s1s19;s9s10s17;s11s13;s22;s6s23;s9;s24;s2s3s4s25;s26;s6s28;s14;s15;s18;s18;s13;s20;s20;s23;s23;s25;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11988.inp" -scrdir="/scratch/" chk=000186162.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 000186162 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 79 35 35 35 32 32 16 16 16 16 16 14 14 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 78.9183361 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 3 3 0 0 0 0 0 0 0 2 2 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 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 1 2 3 4 5 5 5 6 6 7 9 9 10 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 18 19 20 20 22 23 23 23 24 25 25 25 26 26 28 28 29 20 27 27 27 8 14 18 24 29 16 21 25 21 22 14 16 17 15 22 34 15 30 16 31 19 21 19 32 33 20 35 36 23 24 37 38 26 27 39 40 28 41 29 42 43 1.9678 1.7602 1.7484 1.7577 1.4797 1.8409 1.8356 1.7531 1.7429 1.1862 1.3924 1.444 1.1999 1.2144 1.486 1.4441 1.4098 1.4483 1.4119 1.0184 1.5559 1.1066 1.5752 1.1251 1.3596 1.4998 1.4881 1.1103 1.1136 1.4919 1.1077 1.1064 1.5174 1.4751 1.1165 1.1233 1.3619 1.531 1.1107 1.109 1.4473 1.0891 1.3589 1.0836 1.076 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 8 8 14 24 21 14 14 16 15 15 22 5 5 5 12 12 15 13 13 13 14 14 16 7 7 12 12 12 19 5 5 5 19 19 32 17 17 18 1 1 1 19 19 35 9 9 10 11 11 13 22 22 22 24 24 37 6 6 23 9 9 9 27 27 39 24 24 28 2 2 2 3 3 4 26 26 29 6 6 28 5 5 5 6 9 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 14 18 18 29 25 16 17 17 22 34 34 12 15 30 15 30 30 14 16 31 16 31 31 12 15 15 19 21 21 19 32 33 32 33 33 18 20 20 19 35 36 35 36 36 10 17 17 13 23 23 24 37 38 37 38 38 23 26 26 27 39 40 39 40 40 28 41 41 3 4 25 4 25 25 29 42 42 28 43 43 106.8688 106.8762 94.7985 92.8809 117.4656 95.0092 123.9716 134.721 119.6295 118.6778 121.3039 107.3329 115.8093 113.2031 88.3203 114.6984 114.8755 117.6748 114.5763 110.5101 87.2661 112.867 112.2053 131.9814 138.9206 89.0758 122.7352 113.2065 124.0084 112.7585 110.671 106.5541 110.9091 110.9729 104.5838 123.4245 121.643 114.9277 109.4864 106.2505 106.8016 113.681 112.673 107.5335 122.0848 107.7588 130.0932 120.3637 123.8648 115.7304 114.7769 108.311 107.3612 112.2607 109.2896 104.2069 119.3498 109.9707 130.6565 105.9643 111.161 103.4361 111.9845 112.6163 111.2313 113.2492 125.8384 120.9085 109.5529 108.4661 109.8838 108.5698 109.9485 110.3875 113.8058 120.9147 125.2794 110.0934 121.0815 128.8247 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 8 8 8 18 18 18 8 8 8 14 14 14 29 29 24 24 25 25 21 21 21 16 16 16 17 17 17 14 14 17 17 14 14 16 16 22 22 22 34 34 34 15 15 34 34 5 5 5 12 12 12 30 30 30 13 13 14 14 31 31 12 12 21 21 12 12 19 19 5 5 32 32 33 33 17 17 17 18 18 18 11 11 11 13 13 13 22 22 37 37 38 38 6 6 23 23 9 9 9 39 39 39 40 40 40 24 24 41 41 26 26 42 42 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 28 28 28 28 14 14 14 14 14 14 18 18 18 18 18 18 24 24 29 29 21 21 25 25 25 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 21 21 21 21 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 12 15 30 12 15 30 19 32 33 19 32 33 23 26 28 43 10 17 27 39 40 5 15 30 5 15 30 7 15 7 15 19 21 19 21 14 16 31 14 16 31 11 23 11 23 13 16 31 13 16 31 13 16 31 7 12 7 12 7 12 18 20 18 20 9 10 9 10 17 20 17 20 17 20 1 35 36 1 35 36 24 37 38 24 37 38 6 26 6 26 6 26 28 41 28 41 2 3 4 2 3 4 2 3 4 29 42 29 42 6 43 6 43 168.6992 -94.5918 41.1079 59.4377 156.1467 -68.1536 -163.4294 -38.5448 74.5905 -54.1743 70.7102 -176.1544 -178.4498 -0.0121 -0.0102 179.7817 -10.4547 172.1658 -92.8131 29.0751 148.5289 112.0413 -4.5186 -121.244 -43.5734 -160.1333 83.1413 -177.0378 4.4617 -25.8465 155.653 7.0804 -170.443 -137.5502 44.9265 116.3084 -143.2854 -15.3492 -56.629 43.7772 171.7133 5.7887 -176.4531 178.5358 -3.706 12.0866 -104.3446 142.6704 120.5619 4.1307 -108.8543 -122.8757 120.6931 7.7081 58.1418 -123.5546 177.447 -4.2494 -68.9306 109.373 2.4886 -176.6738 179.7424 0.58 -134.174 48.7284 48.3391 -128.7584 27.8853 -152.9011 -96.8693 82.3444 147.3379 -33.4484 -96.2364 22.4048 145.0701 84.5345 -156.8243 -34.159 -137.7763 95.9081 -16.0739 44.5532 -81.7624 166.2556 -140.8282 41.1076 -16.5763 165.3595 98.5252 -79.5391 0.0305 179.3185 178.2353 -2.4767 176.2253 55.5693 -64.1874 54.8659 -65.7901 174.4531 -71.3797 167.9643 48.2076 -0.04 -179.9233 -179.3673 0.7495 0.0293 -179.7419 179.9065 0.1354 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-06 248 258 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 43 43 43 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= 24531 NPrTT= 119459 LenC2= 19203 LenP2D= 55623. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 359 RedAO= T EigKep= 1.18D-03 NBF= 359 NBsUse= 359 1.00D-06 EigRej= -1.00D+00 NBFU= 359 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00359 0.00441 0.00657 0.00832 0.00882 0.00959 0.01092 0.01146 0.01254 0.01392 0.01483 0.01577 0.01643 0.01774 0.01860 0.01878 0.01999 0.02054 0.02197 0.02280 0.02578 0.02719 0.03384 0.03775 0.03909 0.04301 0.04757 0.04907 0.05242 0.05561 0.05833 0.06133 0.06331 0.06465 0.06589 0.06714 0.07214 0.07329 0.07583 0.08468 0.08608 0.09291 0.09886 0.10508 0.10646 0.11286 0.12246 0.12423 0.13688 0.14398 0.15083 0.15585 0.15847 0.15996 0.16002 0.16010 0.16031 0.17821 0.18648 0.20179 0.20639 0.21577 0.22021 0.22223 0.22597 0.23065 0.23731 0.23842 0.23986 0.24522 0.24604 0.24928 0.24968 0.24982 0.25073 0.25412 0.25659 0.25793 0.26085 0.27822 0.28928 0.29488 0.29670 0.29883 0.30054 0.30199 0.30497 0.31267 0.31306 0.31716 0.31939 0.32219 0.32361 0.32550 0.32601 0.32794 0.32962 0.32981 0.33047 0.33157 0.33422 0.34665 0.35073 0.35577 0.35947 0.36244 0.36558 0.37773 0.39413 0.40559 0.40803 0.43197 0.43959 0.44616 0.48597 0.49275 0.53021 0.56509 0.58522 0.97402 1.05202 1.09949 RFO step: Lambda=-2.39112088D-07. 1 2 0.00129466 0.00000071 0.00000050 0.00000024 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 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 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 3.89809 3.53846 3.49265 3.50427 3.15538 3.74226 3.71631 3.42682 3.38783 2.32941 2.65775 2.78907 2.35583 2.38755 2.75745 2.74865 2.66384 2.71709 2.63398 1.93525 2.96343 2.08195 2.96821 2.09211 2.61614 2.83996 2.86829 2.08922 2.08432 2.82651 2.06887 2.07948 2.90972 2.85283 2.09145 2.08916 2.63019 2.90056 2.08700 2.08212 2.72893 2.07052 2.61775 2.06440 2.05685 1.83833 1.80252 1.52696 1.58116 2.03339 1.64560 2.22831 2.35294 2.10275 2.11327 2.06042 1.88366 2.01513 1.82567 1.56188 2.07813 2.09287 2.08640 2.08817 1.86706 1.49679 1.94611 1.96126 2.30946 2.40947 1.56309 2.09769 1.96333 2.22020 2.04835 1.76822 1.81509 1.98292 1.93152 1.90299 2.14010 2.15742 1.98485 1.92481 1.81554 1.79001 1.99752 1.96349 1.95458 2.16417 1.95829 2.16071 2.13079 2.12848 2.02380 2.02738 1.86374 1.84067 1.93812 1.93622 1.84634 2.09854 1.92719 2.25635 1.91604 1.91946 1.87043 1.91484 1.90368 1.93885 1.98742 2.15450 2.14126 1.91625 1.89880 1.85417 1.91819 1.93437 1.94073 1.98367 2.15027 2.14925 1.94533 2.07970 2.25815 2.83140 -1.73686 0.60206 1.03230 2.74722 -1.19704 -2.73907 -0.56970 1.40457 -0.90367 1.26570 -3.04321 -3.09865 -0.00305 0.00164 -3.14133 -0.07469 3.06105 -2.00408 0.10439 2.21385 1.90581 -0.13054 -2.30251 -0.92082 -2.95717 1.15405 -2.96539 0.13033 -0.17671 2.91900 0.25160 -2.82729 -2.43944 0.76485 2.02539 -2.46033 -0.20593 -0.98932 0.80815 3.06255 0.09591 -3.06144 3.11439 -0.04297 0.33376 -1.79333 2.52817 2.24792 0.12083 -1.84085 -1.87561 2.28048 0.31880 0.84415 -2.24670 2.96963 -0.12121 -1.36701 1.82533 0.02173 -3.07353 3.09057 -0.00469 -2.58356 0.55220 0.62609 -2.52134 0.48184 -2.70190 -1.57515 1.52430 2.56047 -0.62326 -1.86725 0.17234 2.42924 1.31697 -2.92663 -0.66974 -2.75663 1.35402 -0.60472 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0.00000 -0.00009 -0.00008 -0.00006 -0.00013 -0.00006 0.00019 0.00013 -0.00015 0.00002 0.00008 -0.00003 -0.00009 0.00009 0.00000 -0.00008 0.00015 0.00005 -0.00016 0.00010 -0.00002 -0.00016 0.00009 -0.00009 0.00008 -0.00002 -0.00008 0.00010 -0.00004 0.00009 0.00002 -0.00006 0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00004 0.00001 -0.00006 0.00016 0.00019 0.00015 0.00011 0.00014 0.00010 -0.00009 0.00003 -0.00005 -0.00012 0.00000 -0.00008 0.00039 0.00107 -0.00114 -0.00057 0.00081 0.00006 -0.00041 -0.00025 -0.00026 -0.00050 -0.00046 -0.00033 0.00016 0.00021 0.00034 0.00024 0.00046 -0.00048 -0.00026 -0.00043 -0.00049 0.00051 0.00045 0.00008 0.00020 0.00006 0.00003 0.00014 0.00001 -0.00012 -0.00013 -0.00007 -0.00007 0.00065 0.00037 0.00075 0.00070 0.00042 0.00081 0.00058 0.00030 0.00068 -0.00031 -0.00055 -0.00019 -0.00043 -0.00036 -0.00060 0.00025 0.00019 0.00033 0.00027 0.00086 0.00011 0.00079 0.00004 -0.00003 0.00003 0.00006 0.00011 -0.00015 -0.00010 -0.00044 -0.00030 -0.00055 -0.00050 -0.00036 -0.00061 -0.00241 -0.00257 -0.00242 -0.00241 -0.00256 -0.00242 0.00326 0.00243 0.00336 0.00252 0.00332 0.00248 -0.00076 -0.00055 0.00002 0.00023 0.00050 0.00053 0.00062 0.00040 0.00044 0.00052 0.00031 0.00034 0.00043 -0.00011 0.00036 -0.00032 0.00015 0.00094 0.00029 0.00047 -0.00018 -0.00009 -0.00011 0.00052 -0.00038 0.00011 -0.00019 0.00079 -0.00009 -0.00002 0.00013 0.00008 0.00022 0.00003 -0.00001 0.00002 -0.00004 0.00016 -0.00032 0.00010 0.00001 0.00017 -0.00002 -0.00003 0.00003 0.00001 0.00007 -0.00026 0.00003 0.00000 0.00013 -0.00002 0.00000 -0.00011 0.00002 0.00003 0.00000 0.00002 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00021 -0.00004 -0.00017 0.00000 0.00002 -0.00004 -0.00002 -0.00023 0.00012 -0.00004 -0.00006 0.00019 -0.00013 0.00003 -0.00003 0.00000 -0.00004 0.00039 0.00046 0.00020 -0.00008 -0.00046 -0.00066 -0.00004 0.00004 0.00006 0.00000 0.00001 -0.00001 -0.00005 -0.00034 -0.00007 0.00024 0.00023 -0.00007 0.00004 -0.00024 0.00020 0.00019 0.00006 0.00001 -0.00017 -0.00008 0.00004 -0.00002 -0.00020 0.00022 0.00000 0.00006 -0.00007 0.00000 -0.00004 0.00008 -0.00006 0.00007 -0.00006 -0.00002 0.00004 -0.00001 0.00007 0.00000 -0.00021 0.00002 -0.00003 0.00015 -0.00003 0.00010 -0.00007 -0.00003 0.00014 0.00002 -0.00007 -0.00017 0.00013 0.00000 -0.00007 0.00008 0.00000 0.00008 -0.00008 -0.00008 -0.00007 -0.00020 0.00002 0.00002 -0.00011 0.00013 0.00014 -0.00008 -0.00013 -0.00012 -0.00034 0.00107 0.00136 -0.00154 -0.00066 0.00057 0.00025 -0.00090 -0.00084 -0.00078 -0.00054 -0.00041 -0.00034 0.00030 0.00042 0.00049 -0.00068 0.00042 -0.00154 -0.00044 -0.00067 -0.00071 0.00046 0.00041 -0.00014 0.00035 -0.00001 -0.00025 0.00024 -0.00011 -0.00032 -0.00066 -0.00022 -0.00055 0.00080 0.00021 0.00099 0.00097 0.00038 0.00116 0.00093 0.00034 0.00112 0.00031 -0.00091 0.00083 -0.00039 0.00025 -0.00097 0.00034 0.00052 0.00039 0.00057 0.00105 0.00074 0.00100 0.00069 -0.00001 -0.00019 0.00030 0.00012 0.00004 -0.00014 -0.00083 -0.00073 -0.00091 -0.00066 -0.00056 -0.00073 0.00037 0.00048 0.00052 0.00070 0.00081 0.00086 -0.00050 -0.00085 -0.00060 -0.00095 -0.00066 -0.00102 -0.00089 -0.00052 -0.00056 -0.00020 0.00003 0.00016 0.00028 -0.00002 0.00011 0.00023 -0.00019 -0.00007 0.00005 -0.00029 0.00038 -0.00065 0.00002 0.00135 0.00036 0.00067 -0.00031 3.89800 3.53834 3.49317 3.50390 3.15549 3.74207 3.71710 3.42673 3.38781 2.32954 2.65783 2.78929 2.35586 2.38754 2.75747 2.74861 2.66399 2.71677 2.63408 1.93526 2.96360 2.08193 2.96818 2.09214 2.61615 2.84003 2.86803 2.08925 2.08432 2.82664 2.06885 2.07948 2.90961 2.85284 2.09149 2.08917 2.63021 2.90060 2.08698 2.08211 2.72893 2.07051 2.61777 2.06441 2.05685 1.83812 1.80248 1.52679 1.58116 2.03341 1.64556 2.22830 2.35270 2.10287 2.11323 2.06036 1.88385 2.01500 1.82570 1.56184 2.07813 2.09283 2.08679 2.08863 1.86726 1.49670 1.94566 1.96060 2.30941 2.40951 1.56315 2.09769 1.96334 2.22019 2.04830 1.76787 1.81502 1.98316 1.93175 1.90292 2.14014 2.15718 1.98504 1.92500 1.81560 1.79001 1.99734 1.96340 1.95462 2.16415 1.95809 2.16093 2.13079 2.12854 2.02373 2.02739 1.86370 1.84075 1.93807 1.93629 1.84628 2.09852 1.92723 2.25635 1.91611 1.91946 1.87022 1.91486 1.90364 1.93900 1.98739 2.15460 2.14120 1.91621 1.89894 1.85419 1.91811 1.93419 1.94086 1.98366 2.15019 2.14933 1.94533 2.07978 2.25807 2.83133 -1.73693 0.60186 1.03232 2.74725 -1.19715 -2.73894 -0.56956 1.40450 -0.90380 1.26558 -3.04355 -3.09757 -0.00169 0.00010 3.14119 -0.07412 3.06131 -2.00498 0.10355 2.21307 1.90527 -0.13095 -2.30285 -0.92052 -2.95675 1.15454 -2.96607 0.13075 -0.17826 2.91856 0.25094 -2.82800 -2.43898 0.76527 2.02525 -2.45999 -0.20594 -0.98956 0.80839 3.06243 0.09559 -3.06210 3.11417 -0.04352 0.33456 -1.79312 2.52916 2.24889 0.12121 -1.83969 -1.87468 2.28082 0.31992 0.84445 -2.24761 2.97046 -0.12160 -1.36676 1.82436 0.02207 -3.07301 3.09096 -0.00412 -2.58250 0.55294 0.62709 -2.52065 0.48183 -2.70209 -1.57486 1.52442 2.56051 -0.62340 -1.86808 0.17161 2.42833 1.31631 -2.92719 -0.67047 -2.75626 1.35450 -0.60419 0.40141 -1.77102 2.55348 -2.25320 0.94373 -0.11949 3.07745 1.92851 -1.15774 0.00285 -3.13853 3.09343 -0.04796 -3.12605 1.07649 -1.06253 1.04583 -1.03482 3.10935 -1.08171 3.12082 0.98181 -0.00288 -3.14155 3.13851 -0.00016 0.00148 -3.13954 3.14015 -0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000019 0.008782 0.001295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.019843e-07 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 1 2 3 4 5 5 5 6 6 7 9 9 10 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 18 19 20 20 22 23 23 23 24 25 25 25 26 26 28 28 29 20 27 27 27 8 14 18 24 29 16 21 25 21 22 14 16 17 15 22 34 15 30 16 31 19 21 19 32 33 20 35 36 23 24 37 38 26 27 39 40 28 41 29 42 43 2.0628 1.8725 1.8482 1.8544 1.6698 1.9803 1.9666 1.8134 1.7928 1.2327 1.4064 1.4759 1.2467 1.2634 1.4592 1.4545 1.4096 1.4378 1.3938 1.0241 1.5682 1.1017 1.5707 1.1071 1.3844 1.5028 1.5178 1.1056 1.103 1.4957 1.0948 1.1004 1.5398 1.5097 1.1068 1.1055 1.3918 1.5349 1.1044 1.1018 1.4441 1.0957 1.3853 1.0924 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 8 8 14 24 21 14 14 16 15 15 22 5 5 5 12 12 15 13 13 13 14 14 16 7 7 12 12 12 19 5 5 5 19 19 32 17 17 18 1 1 1 19 19 35 9 9 10 11 11 13 22 22 22 24 24 37 6 6 23 9 9 9 27 27 39 24 24 28 2 2 2 3 3 4 26 26 29 6 6 28 5 5 5 6 9 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 14 18 18 29 25 16 17 17 22 34 34 12 15 30 15 30 30 14 16 31 16 31 31 12 15 15 19 21 21 19 32 33 32 33 33 18 20 20 19 35 36 35 36 36 10 17 17 13 23 23 24 37 38 37 38 38 23 26 26 27 39 40 39 40 40 28 41 41 3 4 25 4 25 25 29 42 42 28 43 43 105.3286 103.2765 87.4885 90.5937 116.5046 94.2857 127.6729 134.8134 120.479 121.0815 118.0536 107.926 115.4582 104.6032 89.4891 119.068 119.9129 119.5421 119.6433 106.9747 85.7596 111.5039 112.3719 132.322 138.0525 89.5587 120.1886 112.4906 127.2079 117.3621 101.3113 103.9969 113.6129 110.6681 109.0335 122.6185 123.6111 113.7233 110.2836 104.0227 102.5599 114.4493 112.4994 111.9892 123.9977 112.2019 123.7995 122.0855 121.9528 115.9553 116.1606 106.7846 105.4627 111.0463 110.9371 105.7875 120.2374 110.4197 129.2795 109.7812 109.977 107.1677 109.7123 109.0726 111.088 113.871 123.4437 122.6853 109.7928 108.7935 106.2364 109.9041 110.831 111.1956 113.6558 123.2012 123.1429 111.4594 119.158 129.3825 -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 8 8 8 18 18 18 8 8 8 14 14 14 29 29 24 24 25 25 21 21 21 16 16 16 17 17 17 14 14 17 17 14 14 16 16 22 22 22 34 34 34 15 15 34 34 5 5 5 12 12 12 30 30 30 13 13 14 14 31 31 12 12 21 21 12 12 19 19 5 5 32 32 33 33 17 17 17 18 18 18 11 11 11 13 13 13 22 22 37 37 38 38 6 6 23 23 9 9 9 39 39 39 40 40 40 24 24 41 41 26 26 42 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 28 28 28 14 14 14 14 14 14 18 18 18 18 18 18 24 24 29 29 21 21 25 25 25 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 21 21 21 21 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 12 15 30 12 15 30 19 32 33 19 32 33 23 26 28 43 10 17 27 39 40 5 15 30 5 15 30 7 15 7 15 19 21 19 21 14 16 31 14 16 31 11 23 11 23 13 16 31 13 16 31 13 16 31 7 12 7 12 7 12 18 20 18 20 9 10 9 10 17 20 17 20 17 20 1 35 36 1 35 36 24 37 38 24 37 38 6 26 6 26 6 26 28 41 28 41 2 3 4 2 3 4 2 3 4 29 42 29 42 6 43 6 162.2274 -99.5147 34.4956 59.1464 157.4043 -68.5854 -156.937 -32.6414 80.4761 -51.7763 72.5193 -174.3632 -177.5395 -0.1747 0.0942 180.0151 -4.2795 175.3854 -114.8251 5.9811 126.8443 109.1949 -7.4794 -131.9242 -52.7588 -169.4331 66.1221 -169.9041 7.4672 -10.125 167.2463 14.4159 -161.9919 -139.7695 43.8227 116.0461 -140.9667 -11.7992 -56.6837 46.3034 175.471 5.4955 -175.4076 178.4413 -2.4619 19.1232 -102.7505 144.8537 128.7965 6.9229 -105.4729 -107.4646 130.6618 18.2659 48.366 -128.7262 170.1471 -6.9451 -78.324 104.5839 1.2451 -176.1005 177.0769 -0.2687 -148.0269 31.6388 35.8722 -144.4622 27.6071 -154.8074 -90.2495 87.336 146.7044 -35.7101 -106.9853 9.8744 139.1849 75.4567 -167.6836 -38.3731 -157.9432 77.5799 -34.6476 22.9586 -101.5183 146.2542 -129.0702 54.1209 -6.8115 176.3795 110.5336 -66.2754 0.2141 -179.7949 177.2725 -2.7364 -179.1115 61.6691 -60.8943 59.9226 -59.2967 178.1398 -61.9664 178.8142 56.2508 -0.1483 -180.0192 179.8606 -0.0104 0.0076 -179.903 179.8786 -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 0 550.5745999999999 AuxInfo=1/0/N:28,26,29,23,20,18,25,19,24,22,15,17,16,14,21,27,1,2,3,4,13,12,11,7,10,8,9,6,5/E:(18,19,20)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,12.3,13.3,15.3,23.1,24.1,25.1,26.1,29.3/rA:43BrClClClS3SO1O1OO1O1NNCCC3C3CC3CC3C3CC3CC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;;;;;;s5s12;s13s14;s7s12s15;s12;s5;s17s18;s1s19;s9s10s17;s11s13;s22;s6s23;s9;s24;s2s3s4s25;s26;s6s28;s14;s15;s18;s18;s13;s20;s20;s23;s23;s25;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.361894 0.000000 5.670937 2.866239 0.000000 4.359966 2.854449 2.846722 0.000000 4.719940 8.459024 6.132639 6.493620 0.000000 8.689602 10.780022 8.499660 8.489097 5.531880 0.000000 6.244873 5.616973 2.751797 4.857382 4.479404 6.795674 0.000000 5.848150 9.936542 7.566058 7.943119 1.479672 5.537057 5.690634 0.000000 3.137215 3.954526 2.902089 3.017266 5.039199 8.929583 4.057315 6.463207 0.000000 5.089755 4.647316 2.990839 4.732698 5.431869 9.558229 3.412321 6.720864 2.270177 0.000000 9.082370 10.356201 7.502099 9.040645 4.741525 5.134228 4.785096 4.673391 8.116678 7.456135 0.000000 4.879587 6.582424 4.062903 5.401993 2.688301 6.976572 2.404985 3.913661 3.461594 2.991771 4.856388 0.000000 6.989378 8.508140 5.743403 6.894020 3.068512 4.245802 3.270146 3.587508 6.164351 5.975837 2.280781 3.250067 0.000000 5.547620 8.011710 5.430058 6.591917 1.840889 6.303021 3.343609 2.675661 4.796352 4.408764 3.907546 1.485980 2.571296 0.000000 6.575439 7.968344 5.169196 6.674114 2.881622 5.658281 2.589433 3.601850 5.391929 4.824350 2.752404 2.119768 1.448293 1.555899 0.000000 5.855273 6.418566 3.618272 5.355112 3.423874 6.408605 1.186151 4.573307 4.096477 3.494076 4.138441 1.444114 2.544909 2.160637 1.575224 0.000000 3.665513 5.972914 3.911429 4.746804 3.072908 7.747721 3.258981 4.402461 2.337138 2.450989 6.217335 1.409795 4.458598 2.556731 3.488625 2.634035 0.000000 3.533931 8.128967 6.201757 6.318438 1.835624 7.220562 5.164985 2.671319 4.296398 4.877348 6.346959 2.942635 4.715814 2.706240 4.139230 4.195321 2.508328 0.000000 2.838383 6.779264 5.031897 5.235153 2.774397 7.876447 4.499717 3.960160 2.872404 3.550701 6.823539 2.430835 5.041516 2.980267 4.248977 3.753069 1.359582 1.488078 0.000000 1.967789 6.666315 5.531346 5.220884 4.094453 9.024668 5.646621 5.169157 2.804771 3.963538 8.313486 3.803079 6.482162 4.467084 5.719710 5.072324 2.490445 2.512245 1.491861 0.000000 3.976697 4.706176 2.958584 4.086937 4.530956 8.757379 3.284760 5.891830 1.392428 1.199937 7.180489 2.429668 5.452062 3.845047 4.442833 3.170506 1.499803 3.909668 2.525643 2.981258 0.000000 8.327922 9.783995 6.986144 8.224712 4.099990 4.039775 4.405096 4.170310 7.561802 7.227099 1.214429 4.514717 1.411947 3.624229 2.472472 3.771677 5.786654 5.832942 6.324596 7.786361 6.791146 0.000000 8.941142 10.520916 7.834840 8.725513 4.857778 2.790019 5.471737 4.787505 8.480579 8.433234 2.414753 5.717743 2.481197 4.850527 3.828101 4.965709 6.869213 6.682828 7.282209 8.680547 7.889178 1.517393 0.000000 8.288767 10.585249 8.052993 8.471848 4.391374 1.753066 5.949024 4.224782 8.333172 8.645256 3.566528 5.847937 2.922057 4.943288 4.299294 5.351313 6.786941 6.199465 6.953476 8.248531 7.919555 2.520828 1.475119 0.000000 4.101855 2.697284 2.688357 2.703380 6.437862 9.931963 4.712642 7.879233 1.444010 2.716729 9.174167 4.674205 7.255698 6.090779 6.500766 5.056993 3.692883 5.736876 4.300826 4.036368 2.424611 8.634937 9.530819 9.455206 0.000000 7.714437 10.835919 8.363364 8.597571 3.694753 2.560999 6.323525 3.218953 8.165259 8.587781 4.061088 5.687784 3.277834 4.619780 4.411172 5.532438 6.481939 5.419781 6.398159 7.633560 7.769058 3.132165 2.578439 1.361863 9.405840 0.000000 4.880053 1.760223 1.748410 1.757702 6.709049 9.342618 4.285952 8.187698 2.375939 3.442546 8.916765 4.956034 6.966611 6.353886 6.423177 4.915532 4.306222 6.400415 5.093698 5.118224 3.187161 8.300188 9.061589 9.045950 1.530963 9.197113 0.000000 7.590273 11.164820 8.920866 8.691288 4.260706 2.551785 7.209830 3.825560 8.518149 9.280072 5.491453 6.506133 4.454389 5.569405 5.555617 6.472821 7.062468 5.757327 6.780010 7.826430 8.338525 4.501388 3.791073 2.346389 9.743201 1.447336 9.531358 0.000000 8.084557 11.170197 9.042407 8.640449 5.210387 1.742921 7.511368 5.029713 8.930488 9.818064 6.054229 7.187668 4.948033 6.431193 6.201483 6.958139 7.734067 6.708371 7.558694 8.557114 8.875544 4.967181 3.966169 2.533406 10.036330 2.351377 9.634801 1.358861 0.000000 6.131965 8.750673 6.218277 7.511937 2.493722 7.111680 4.134385 2.862348 5.418426 4.735671 4.133838 2.192458 3.362850 1.106596 2.256962 2.980613 3.095701 2.983754 3.379457 4.778101 4.334348 4.138320 5.448231 5.619753 6.707329 5.191650 7.131385 6.199138 7.186250 0.000000 7.556103 8.603394 5.771814 7.581527 3.789899 6.303331 3.080149 4.250516 6.174583 5.230404 2.318024 2.842009 2.122578 2.246611 1.125127 2.255407 4.245448 4.952306 5.065348 6.526414 5.076609 2.564531 4.069902 4.827509 7.211162 5.019374 7.154461 6.296501 6.971930 2.462642 0.000000 4.327681 8.909417 6.969859 7.294749 2.457877 7.934419 5.791454 2.800615 5.008774 5.246895 6.551917 3.421854 5.240346 2.976080 4.520248 4.748699 3.094965 1.110295 2.150914 2.974539 4.444480 6.216223 7.162756 6.758532 6.423697 5.897487 7.217916 6.325731 7.401991 2.828049 5.136923 0.000000 3.143673 8.518281 6.818730 6.477137 2.402996 7.297463 6.015898 3.001697 4.732723 5.697729 7.122807 3.940791 5.412972 3.705907 5.051507 5.110102 3.361788 1.113578 2.154220 2.625147 4.639392 6.499289 7.157413 6.459711 6.132804 5.557023 6.801402 5.613455 6.541584 4.027982 5.928638 1.759390 0.000000 6.425837 8.148571 5.515310 6.274923 2.868141 3.664747 3.388962 3.562018 5.852409 6.037639 3.194706 3.387577 1.018433 2.901094 2.133167 2.778745 4.368929 4.524036 4.837651 6.191142 5.358811 2.127223 2.647833 2.640975 6.939444 2.973798 6.578599 3.902778 4.264044 3.859855 3.034306 5.225387 5.062682 0.000000 2.513775 6.067492 5.213479 5.075039 4.950579 9.825666 5.696244 6.087757 2.378498 3.387945 8.831578 4.077813 7.041239 4.994553 6.144890 5.283173 2.687073 3.455532 2.186333 1.107683 2.608192 8.372314 9.353844 9.041729 3.376091 8.525354 4.670408 8.793082 9.478270 5.257546 6.868752 3.804258 3.712667 6.809954 0.000000 2.520921 7.699651 6.621596 6.270852 4.450418 9.570250 6.588358 5.265241 3.880168 4.842010 8.825699 4.546788 7.121206 4.960297 6.356473 5.904607 3.353360 2.657641 2.173099 1.106422 3.962983 8.348366 9.235721 8.736219 5.045159 7.976579 6.196042 8.114350 8.952725 5.084363 7.106759 2.784083 2.558089 6.870962 1.785936 0.000000 9.310517 10.263728 7.637001 8.562240 5.574532 2.824685 5.410591 5.713329 8.636880 8.601338 2.972694 6.105270 2.917382 5.465748 4.260807 5.142761 7.250584 7.362063 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0.18207 0.49688 0.19307 0.49808 0.19661 0.49033 0.17113 0.50586 0.19269 0.50767 0.19504 0.50075 0.25173 0.49589 0.23883 0.49969 0.21837 0.50506 0.21104 0.50653 0.17401 0.51486 0.22491 0.51151 0.21096 2.3398 -3.0895 -2.8280 4.7977 -219.5965 -206.5779 -224.2869 -18.3696 3.1590 -1.5827 -2.7761 10.2426 -7.4665 -18.3696 3.1590 -1.5827 -50.3162 -183.1278 55.4061 -51.6627 -34.3103 -10.6134 -87.0919 -38.3624 31.5848 3.1759 -15529.2629 -4107.2689 -3605.0596 -220.0777 66.2725 -186.8948 -164.9912 343.9082 -328.2445 -3380.6842 -3353.6811 -1259.3413 -34.3212 -31.8337 -9.2380 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 0 550.5745999999999 AuxInfo=1/0/N:28,26,29,23,20,18,25,19,24,22,15,17,16,14,21,27,1,2,3,4,13,12,11,7,10,8,9,6,5/E:(18,19,20)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,12.3,13.3,15.3,23.1,24.1,25.1,26.1,29.3/rA:43BrClClClS3SO1O1OO1O1NNCCC3C3CC3CC3C3CC3CC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;;;;;;s5s12;s13s14;s7s12s15;s12;s5;s17s18;s1s19;s9s10s17;s11s13;s22;s6s23;s9;s24;s2s3s4s25;s26;s6s28;s14;s15;s18;s18;s13;s20;s20;s23;s23;s25;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.868493 0.000000 5.844063 3.043987 0.000000 4.310000 3.030203 3.031225 0.000000 4.891920 9.224355 6.855710 7.486498 0.000000 9.551634 12.148120 9.127497 10.667392 5.812842 0.000000 6.498957 6.500962 3.801263 6.134864 4.523091 6.528805 0.000000 6.054098 10.824282 8.507352 9.074090 1.669756 6.076490 5.923894 0.000000 3.711548 4.086192 3.143368 3.146159 5.467311 9.693000 4.258793 6.956184 0.000000 5.649754 5.023200 3.739681 5.170603 5.503819 9.414776 3.185867 6.840415 2.343700 0.000000 9.493663 11.300084 8.648338 10.676158 4.994782 5.236305 4.861723 5.030068 8.378413 6.981230 0.000000 5.061053 7.147100 4.933015 6.214484 2.798154 7.063671 2.459568 4.125597 3.590579 2.820539 4.892297 0.000000 7.466123 9.651656 6.860999 8.648896 3.212787 4.209156 3.332237 3.852763 6.650776 5.758552 2.325924 3.332736 0.000000 5.698121 8.597473 6.292738 7.495685 1.980320 6.423234 3.359789 2.908267 4.943376 4.177900 3.970117 1.459178 2.598075 0.000000 6.843493 8.766561 6.196397 7.960017 3.008431 5.605250 2.620434 3.864700 5.609274 4.483066 2.801517 2.132504 1.437823 1.568177 0.000000 6.105967 7.210960 4.650810 6.557742 3.491718 6.305320 1.232669 4.798619 4.293181 3.204027 4.182633 1.454522 2.601628 2.135896 1.570709 0.000000 3.903819 6.324786 4.508096 5.185569 3.291909 8.063553 3.283513 4.687497 2.415350 2.428397 6.289867 1.409643 4.640601 2.574970 3.530533 2.644410 0.000000 3.505003 8.481845 6.650955 6.663982 1.966586 7.709602 5.147210 2.857230 4.461252 4.927250 6.523023 2.912158 4.876863 2.729071 4.194904 4.179393 2.546715 0.000000 2.937928 7.032309 5.431723 5.410327 2.985821 8.356196 4.514463 4.216358 2.971476 3.653765 6.965099 2.422040 5.254707 3.012335 4.316627 3.766263 1.384400 1.517835 0.000000 2.062779 6.755434 5.744111 4.943445 4.288958 9.635212 5.707149 5.380621 2.893064 4.255561 8.456243 3.820765 6.732386 4.495878 5.798781 5.121394 2.538939 2.523441 1.495723 0.000000 4.410976 4.999334 3.560050 4.429185 4.752326 9.029417 3.310285 6.175575 1.406421 1.246651 7.134316 2.422063 5.599105 3.819084 4.420652 3.159661 1.502842 3.975431 2.586761 3.121528 0.000000 8.792833 10.898189 8.105381 10.020596 4.274335 4.088323 4.444622 4.459627 7.967308 6.873170 1.263436 4.549527 1.393840 3.641201 2.458286 3.793465 5.907777 6.000063 6.503178 7.993894 6.844086 0.000000 9.554777 11.916090 8.998908 10.849445 5.011354 2.885251 5.550264 5.021217 9.091062 8.211047 2.454831 5.807531 2.488427 4.885082 3.833488 5.035836 7.090884 6.911112 7.560260 9.017250 8.081186 1.539756 0.000000 8.898716 11.833391 8.880927 10.420472 4.558128 1.813396 5.812598 4.596853 8.950625 8.460380 3.733300 5.907537 2.864574 5.015961 4.268515 5.297586 7.019574 6.521237 7.288076 8.659580 8.115158 2.588355 1.509651 0.000000 4.834511 2.732997 2.790974 2.802295 6.887595 10.737472 4.933367 8.396099 1.475912 2.778420 9.381350 4.797877 7.745990 6.219589 6.692914 5.251011 3.778443 5.933284 4.434690 4.204875 2.451333 9.028185 10.169349 10.101235 0.000000 8.130890 11.864540 9.013934 10.176700 3.784351 2.643256 6.150295 3.584601 8.691570 8.449575 4.378353 5.730113 3.228429 4.721476 4.420059 5.456887 6.681375 5.714443 6.689482 7.980082 7.936702 3.278480 2.622365 1.391837 9.958925 0.000000 5.203075 1.872471 1.848229 1.854382 7.399776 10.546383 5.102689 9.010839 2.463250 3.830010 9.841929 5.504823 8.046643 6.924179 7.197742 5.676183 4.633504 6.691810 5.288916 5.121109 3.475173 9.352474 10.340814 10.166854 1.534908 10.103273 0.000000 8.059343 12.113873 9.279716 10.163126 4.367202 2.636287 6.886452 4.285182 9.074240 9.170352 5.774232 6.519310 4.377805 5.675291 5.517118 6.308777 7.272853 6.146609 7.132179 8.270580 8.517242 4.616261 3.845627 2.376835 10.336306 1.444086 10.331909 0.000000 8.781684 12.275696 9.356284 10.398407 5.402100 1.792763 7.129980 5.556465 9.601691 9.702213 6.251050 7.214679 4.869607 6.537815 6.128732 6.771874 7.994916 7.183033 7.997529 9.129671 9.100419 5.042947 4.038091 2.563158 10.754270 2.368463 10.568527 1.385253 0.000000 6.116238 9.238827 7.147122 8.213785 2.497119 7.184184 4.275370 2.861332 5.459879 4.565372 4.166710 2.214745 3.344088 1.101722 2.322953 3.052988 3.075519 2.860828 3.304366 4.675905 4.292698 4.100707 5.386899 5.630239 6.734165 5.249609 7.614671 6.281539 7.265923 0.000000 7.737457 9.264048 6.823435 8.745355 3.905372 6.207567 3.138036 4.481227 6.220641 4.727328 2.287620 2.799534 2.054859 2.226576 1.107094 2.239757 4.186109 4.954642 5.042966 6.497574 4.916722 2.482975 4.012789 4.782611 7.204966 5.071251 7.813632 6.302036 6.907225 2.544082 0.000000 4.338985 9.212437 7.499178 7.571357 2.437751 8.230123 5.732154 2.727299 5.132319 5.294668 6.488508 3.332504 5.183503 2.863011 4.421422 4.650460 3.118266 1.105568 2.206903 3.055875 4.499432 6.139431 7.121369 6.867869 6.567336 6.034966 7.486015 6.611765 7.751005 2.556791 4.983908 0.000000 3.008934 8.836678 7.090244 6.701631 2.476548 7.932295 5.959919 3.171536 4.925630 5.782345 7.364950 3.893984 5.611200 3.725801 5.114113 5.077973 3.387737 1.102975 2.168447 2.634340 4.715766 6.732033 7.471841 6.879577 6.383723 5.924031 7.025635 6.113017 7.164738 3.894555 5.944161 1.798384 0.000000 7.069197 9.550883 6.673913 8.297130 2.984834 3.536003 3.507674 3.775926 6.603253 6.054484 3.222100 3.576564 1.024090 2.970218 2.153237 2.916283 4.714927 4.765008 5.197079 6.615727 5.721504 2.081868 2.594737 2.416255 7.729482 2.666050 7.885063 3.592436 4.014974 3.849172 2.997480 5.241906 5.336156 0.000000 2.558918 5.905062 5.295069 4.391160 5.151580 10.320042 5.753745 6.325756 2.236934 3.787062 8.941568 4.121855 7.268248 5.047480 6.223212 5.335106 2.725933 3.490168 2.188897 1.094800 2.737103 8.545941 9.649054 9.382394 3.346394 8.812575 4.412967 9.142418 9.926356 5.241236 6.846335 3.958590 3.715730 7.209697 0.000000 2.540316 7.701221 6.836053 5.897894 4.617651 10.212121 6.617395 5.405495 3.909164 5.086541 8.898925 4.520441 7.308822 4.944084 6.382635 5.908882 3.366966 2.671622 2.169747 1.100416 4.049092 8.491796 9.506396 9.138824 5.145589 8.344829 6.140516 8.639338 9.610909 4.907185 7.017142 2.875446 2.617277 7.229088 1.819803 0.000000 10.210743 12.004876 9.048382 11.111154 5.879284 2.874348 5.661298 6.055551 9.493229 8.530386 2.859036 6.351194 3.053138 5.609081 4.358173 5.370432 7.653027 7.748265 8.255783 9.711501 8.496110 2.140084 1.106750 2.168869 10.460098 3.496205 10.523644 4.523310 4.395094 6.186956 4.463583 8.023404 8.331010 3.147846 10.268648 10.281880 0.000000 10.299490 12.889163 10.013517 11.824825 5.569618 3.549087 6.474597 5.259039 9.932364 8.971130 2.582805 6.520892 3.301898 5.444277 4.509470 5.862894 7.818654 7.446484 8.217099 9.676878 8.867956 2.121496 1.105538 2.166578 11.047881 3.015440 11.305387 4.278225 4.584428 5.755919 4.513334 7.515261 8.005060 3.536984 10.348813 10.072321 1.764340 0.000000 5.760702 2.889473 2.967900 3.782691 7.191619 10.902170 4.710162 8.660769 2.124087 2.283134 9.108630 4.790323 7.683987 6.227522 6.549765 5.099091 3.983199 6.357410 4.874576 4.853542 2.493511 8.883521 10.107615 10.202026 1.104394 10.172823 2.172363 10.680427 11.085936 6.691118 6.909358 6.886692 6.956826 7.796366 4.005496 5.752396 10.342489 10.961793 0.000000 4.839221 2.899269 3.765482 2.941839 7.516819 11.670887 5.979671 8.957399 2.086214 3.568131 10.287914 5.578853 8.663588 6.944562 7.574314 6.198839 4.412344 6.323388 4.818768 4.251753 3.190649 9.952940 11.108081 11.001346 1.101808 10.768426 2.162212 11.108158 11.586390 7.355156 8.075652 6.894907 6.677815 8.642659 3.247696 5.054830 11.450935 11.959240 1.819148 0.000000 7.841258 11.883074 9.146291 10.206049 3.225204 3.706717 6.176981 2.660696 8.459952 8.155736 4.146945 5.356465 3.166012 4.170853 4.121930 5.303409 6.294081 5.099045 6.204600 7.501151 7.638606 3.227622 2.962795 2.195136 9.790522 1.095674 10.097159 2.234903 3.393666 4.512941 4.704686 5.256503 5.357383 2.839172 8.372278 7.756364 4.002096 3.154608 9.988586 10.544407 0.000000 7.709417 12.333020 9.617791 10.181972 4.370868 3.692418 7.459297 4.145621 9.165089 9.470772 6.559919 6.807695 5.095221 5.959029 6.072652 6.812133 7.396115 5.950511 7.050446 8.058776 8.706057 5.446676 4.815061 3.401648 10.480597 2.237520 10.510753 1.092436 2.183363 6.489238 6.904104 6.403581 5.737375 4.315820 8.997773 8.328735 5.567599 5.170205 10.912864 11.170166 2.633985 0.000000 9.121841 12.626345 9.745136 10.634052 6.208202 2.510006 7.856706 6.424367 10.139463 10.418439 7.307726 8.025762 5.857917 7.449002 7.080845 7.591648 8.702105 7.877739 8.653945 9.686409 9.761193 6.089983 5.066477 3.622562 11.250821 3.425428 10.946326 2.239856 1.088438 8.212786 7.903038 8.515352 7.747102 4.953727 10.477371 10.181861 5.316769 5.610805 11.648536 12.062450 4.407362 2.674136 0.000000 0.1463649 0.0544065 0.0492997 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= 325 325 326 326 326 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 24531 NPrTT= 119459 LenC2= 18588 LenP2D= 53509. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 359 RedAO= T EigKep= 1.30D-03 NBF= 359 NBsUse= 359 1.00D-06 EigRej= -1.00D+00 NBFU= 359 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= 320 321 322 322 322 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3290.65392065185 -3288.21484587723 2.439074774617 -3289.98498028641 -1.770134409177 -3291.26535634196 -1.280376055556 -3291.32109197841 -0.055735636447 -3291.40398490852 -0.082892930109 -3291.41443424100 -0.010449332482 -3291.41740432731 -0.002970086313 -3291.41809213081 -0.000687803492 -3291.41846702975 -0.000374898941 -3291.41853636669 -0.000069336939 -3291.41854605500 -0.000009688309 -3291.41854801968 -0.000001964688 -3291.41854827488 -0.000000255197 -3291.41854831024 -0.000000035362 -3291.41854831501 -0.000000004769 -3291.41854831564 -0.000000000626 -3291.41854831547 0.000000000170 -3291.41854831549 -0.000000000023 -3291.41854832 19 3.274236093002e+03 -1.538968377986e+04 5.015038660793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 409587 IEndB= 409587 NGot= 939524096 MDV= 939260390 LenX= 939260390 LenY= 939131068 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. 9.20538397e-01 -1.21550780e+00 -1.11264025e+00 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 35 17 17 17 16 16 8 8 8 8 8 7 7 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 0.001688448 0.008467680 -0.023496573 0.047305148 0.021021691 0.008269645 -0.028424919 0.012729137 0.037810818 -0.020824103 0.013351908 -0.047715674 0.098317416 0.101213103 -0.018622320 -0.002496774 0.044310905 -0.000232956 0.034380427 0.064252249 0.021264800 -0.149619109 -0.090882923 -0.007711521 -0.008502821 -0.005159315 -0.012993542 0.020176260 -0.008730597 0.068601585 -0.016981733 -0.026710002 0.061794843 0.000351813 -0.010194687 -0.008491297 -0.004208511 -0.004295074 0.009202268 0.025363753 -0.000601895 0.034410555 -0.005276019 0.012959021 0.009110200 -0.040566566 -0.067277963 -0.012755843 0.004070762 0.010122493 0.023728032 0.016766149 -0.027789267 -0.013010414 0.011944244 -0.007361183 -0.006867576 0.011135174 -0.016491744 0.016049351 -0.019477419 -0.007100692 -0.055857048 0.023575606 0.020633564 -0.050839172 -0.017586763 0.010130232 0.018734963 0.004128179 0.005327345 0.002328712 0.011753207 -0.007408398 -0.004694266 -0.000961089 -0.024201864 -0.015236423 0.013989282 -0.022859653 -0.002218739 0.002127322 -0.028063021 0.010767284 -0.001663134 0.005043367 -0.012991201 -0.002704037 -0.001626451 -0.006586500 -0.001740733 0.004168461 -0.013922670 -0.006139788 0.003492216 0.003972136 -0.000125637 0.005448789 0.004598639 -0.003010192 0.003072017 -0.003148634 -0.005768125 0.001592455 -0.002952182 -0.002699545 0.003629858 -0.001002812 0.001107750 -0.004946460 -0.002469566 0.010612775 -0.000774603 -0.000367243 -0.002046039 0.004478529 -0.002000402 0.002093263 0.007224505 0.005512110 0.000986566 -0.001485696 0.002696676 -0.000129513 -0.003107908 -0.005727537 -0.000920972 0.004399869 -0.006940505 0.149619109 0.027957285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3291.50885757542 -3291.50890775621 -0.000050180792 -3291.50890528793 0.000002468278 -3291.50890834865 -0.000003060718 -3291.50890839883 -0.000000050180 -3291.50890848806 -0.000000089233 -3291.50890849602 -0.000000007956 -3291.50890849617 -0.000000000148 -3291.50890849632 -0.000000000152 -3291.50890849623 0.000000000085 -3291.50890850 10 3.271676767657e+03 -1.502163859681e+04 4.832469507481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 409587 IEndB= 409587 NGot= 939524096 MDV= 939260390 LenX= 939260390 LenY= 939131068 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. (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 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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 -100.739296 -100.737361 -100.736046 -88.215624 -88.127514 -18.855088 -18.807486 -18.800017 -18.758165 -18.757977 -14.096265 -14.056634 -10.096498 -10.080169 -10.051019 -10.026646 -10.016424 -10.014750 -10.008048 -9.994729 -9.989275 -9.986112 -9.972855 -9.952813 -9.938903 -9.938134 -9.920737 -9.917943 -9.217921 -9.215985 -9.214714 -7.812276 -7.729159 -7.044471 -7.042725 -7.041472 -7.029688 -7.029502 -7.027604 -7.027411 -7.026353 -7.026156 -5.832972 -5.830221 -5.825743 -5.750956 -5.746168 -5.741013 -1.057259 -1.012567 -0.983058 -0.974776 -0.952356 -0.904854 -0.877974 -0.875843 -0.822152 -0.816570 -0.779894 -0.778140 -0.774525 -0.748078 -0.733595 -0.723002 -0.699976 -0.681233 -0.667678 -0.652178 -0.638659 -0.623716 -0.599511 -0.584352 -0.566696 -0.557312 -0.535957 -0.519687 -0.507724 -0.502503 -0.489559 -0.479190 -0.475526 -0.471725 -0.465257 -0.463377 -0.457001 -0.443155 -0.438838 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1.418480 1.440618 1.554681 1.639360 1.647751 1.674063 1.724372 5.067944 5.082519 5.102762 5.135792 5.193907 5.215914 5.838919 5.840600 5.855475 5.860811 5.880274 5.886405 5.890159 5.895963 5.898765 6.416874 7.398002 7.400671 8.548682 8.695589 8.706723 22.292465 22.330627 22.379358 22.408837 22.432732 22.476471 22.490350 22.512695 22.516897 22.554291 22.578851 22.590698 22.598674 22.640035 22.680224 22.717211 31.462328 31.473131 41.407836 41.457344 41.493373 41.517894 41.535024 191.645852 191.655643 217.420527 217.577863 217.588841 137.016935 137.016883 137.016920 121.096542 121.095956 29.115419 29.116424 29.116414 29.117410 29.121110 22.043879 22.044822 15.961586 15.955534 15.956160 15.957844 15.954958 15.957569 15.956233 15.956344 15.956280 15.957232 15.954698 15.955822 15.955776 15.955269 15.956488 15.954874 21.398356 21.398401 21.398295 18.398989 18.391887 20.478620 20.478382 20.478220 20.498007 20.498280 20.498243 20.498436 20.498128 20.498406 17.462033 17.467306 17.473246 17.454008 17.460189 17.469787 2.471286 2.488168 2.783192 2.437701 2.076312 2.612150 2.122319 2.242265 1.549335 1.681027 3.137535 3.132534 1.377886 1.385454 1.701509 1.826964 1.662264 2.035736 1.794490 1.599933 1.703082 1.977432 2.076481 1.589680 1.809037 1.934590 1.658520 1.526515 1.591085 1.352055 1.485203 1.586561 1.476037 1.347717 1.760764 1.466823 1.512698 1.898469 1.615979 1.621387 1.924335 1.489827 1.633247 1.482162 1.650553 1.745813 1.730477 1.835291 1.561011 1.643179 1.182559 1.666596 1.707547 1.617191 1.796485 2.170857 1.341673 2.103737 1.494700 1.790443 2.296494 2.328089 1.889691 2.398652 2.343729 2.523332 2.506575 2.518814 2.478991 2.281540 0.989018 0.839619 1.600426 2.029331 1.702996 2.097137 2.155045 2.228629 1.535822 1.800172 2.982647 2.277259 1.847934 2.604098 1.833944 2.071255 2.049573 2.528288 2.421390 2.497172 1.965232 1.955752 1.435886 1.012345 2.010264 0.745703 2.289763 1.369952 1.190800 1.671745 1.546234 1.575208 1.667712 1.942369 1.579997 1.506603 1.334348 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0.86802 0.96068 0.07010 0.21465 0.26044 1.17440 0.81400 0.75188 0.37531 0.87929 0.85684 0.82657 -0.19271 0.07038 0.04582 1.17442 0.81408 0.72068 0.92398 0.94471 0.91543 0.74162 0.20183 0.23627 0.15947 1.17458 0.81379 0.80151 0.26667 0.84851 0.77151 0.83543 0.08684 0.14464 0.06367 1.17459 0.81411 0.79619 0.25735 0.86725 0.75568 0.84325 0.05132 0.13293 0.04906 1.17420 0.81415 0.72134 0.70404 0.89914 0.94278 0.86493 0.15652 0.20440 0.05268 1.17443 0.81403 0.73935 0.61202 0.83690 0.82891 0.89813 0.32860 -0.01030 -0.04265 1.17441 0.81412 0.74743 0.58359 0.77057 0.83891 0.97800 0.10236 0.03237 0.14666 1.17438 0.81409 0.75145 0.53477 0.78896 0.93569 0.89357 0.22657 0.13743 0.02834 1.17485 0.81370 0.72085 0.93173 0.75023 0.85573 0.77912 0.19664 0.17060 0.18720 1.17442 0.81424 0.75975 0.45378 0.78533 0.90214 0.92151 0.23046 -0.00304 0.08973 1.17444 0.81420 0.75639 0.64374 0.82639 0.90238 0.86478 0.30487 0.09517 0.13511 0.50630 0.13462 0.49763 0.18067 0.49886 0.18414 0.50212 0.20598 0.48444 0.16371 0.50575 0.18069 0.50829 0.19490 0.50427 0.24129 0.50174 0.22598 0.49821 0.20719 0.50700 0.21361 0.50420 0.18569 0.51026 0.23407 0.50666 0.22507 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 Br Cl Cl Cl S S O O O O O N N 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 -0.009121 0.104829 0.139942 0.137708 0.660957 0.252251 -0.122728 -0.596681 -0.254434 -0.189763 -0.258347 -0.216717 -0.378314 -0.407673 -0.203027 0.121374 0.165984 -0.735948 0.398216 -0.832496 0.192836 0.258284 -0.534182 -0.179438 -0.188418 -0.285253 -0.580678 -0.128317 -0.517477 0.359079 0.321695 0.317003 0.291901 0.351844 0.313559 0.296801 0.254441 0.272278 0.294595 0.279393 0.310103 0.255671 0.268270 0.00000 9.69613631e-01 -1.07459593e+00 -8.65894842e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4645 -2.7314 -2.2009 4.2870 -213.7748 -211.9250 -228.0629 -24.0845 12.2131 -4.9358 4.1461 5.9959 -10.1420 -24.0845 12.2131 -4.9358 -140.6014 -141.1617 117.1151 -64.2943 -29.2804 57.9565 -106.6525 -20.8987 63.2200 7.3968 -19142.2693 -4106.8608 -3814.6294 -334.1311 843.8763 -210.6310 -270.7214 954.4955 -356.1820 -3999.8680 -3985.2247 -1293.8834 -88.6886 209.2608 -38.9728 0 -3291.5089085 5.196E-9 4.415E-5 3.0825297,4.4578067,-7.5403364,-17.9062138,9.0801612,-3.6696493 C01 [X(C16H14Br1Cl3N2O5S2)] 0.9696136 -1.0745959 -0.8658948 @ 0.000011090 -0.000018021 0.000019596 -0.000025410 0.000006911 0.000002272 -0.000094500 0.000083835 0.000028282 -0.000012473 0.000019417 0.000087507 -0.000094736 0.000052403 0.000022535 0.000071742 -0.000013218 -0.000003002 0.000036952 0.000033966 0.000038143 0.000018611 0.000021533 0.000002620 -0.000017382 -0.000000878 -0.000016218 -0.000000113 0.000018059 -0.000032182 -0.000001711 0.000003641 -0.000016324 -0.000006749 -0.000038092 0.000104342 0.000096597 -0.000055356 0.000046626 0.000022277 -0.000044198 -0.000056449 -0.000121240 0.000092346 -0.000061069 -0.000033081 -0.000036543 -0.000086878 0.000003134 0.000041403 -0.000046169 0.000178292 -0.000063989 -0.000001443 -0.000091561 -0.000010135 0.000027472 0.000031962 0.000033933 -0.000069101 0.000009719 -0.000049277 0.000074438 -0.000041943 0.000000761 0.000016470 -0.000003220 -0.000023332 -0.000001900 -0.000050757 0.000010131 -0.000004410 0.000022700 0.000050853 0.000041911 0.000007648 -0.000010282 0.000004451 0.000152244 -0.000102338 -0.000110915 0.000043205 0.000008383 -0.000009335 -0.000067104 -0.000002946 0.000011436 0.000010091 0.000006763 0.000012426 0.000023990 -0.000014222 0.000016647 -0.000023198 0.000004528 -0.000005892 -0.000007793 0.000003133 -0.000002107 -0.000016710 0.000000489 -0.000007912 -0.000007041 -0.000007595 0.000003591 0.000000429 -0.000001707 0.000006331 0.000000650 0.000000191 0.000000612 0.000002559 -0.000001522 0.000002579 -0.000012965 0.000008283 -0.000010707 -0.000011501 0.000003981 -0.000024319 0.000002788 0.000003206 -0.000001985 0.000004657 -0.000002398 -0.000000765 -0.000010150 -0.000012097 -0.000001202 550.5745999999999 AuxInfo=1/0/N:28,26,29,23,20,18,25,19,24,22,15,17,16,14,21,27,1,2,3,4,13,12,11,7,10,8,9,6,5/E:(18,19,20)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,12.3,13.3,15.3,23.1,24.1,25.1,26.1,29.3/rA:43BrClClClS3SO1O1OO1O1NNCCC3C3CC3CC3C3CC3CC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;;;;;;s5s12;s13s14;s7s12s15;s12;s5;s17s18;s1s19;s9s10s17;s11s13;s22;s6s23;s9;s24;s2s3s4s25;s26;s6s28;s14;s15;s18;s18;s13;s20;s20;s23;s23;s25;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000186162 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H14BrCl3N2O5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 550.5745999999999 0 1 AuxInfo=1/0/N:28,26,29,23,20,18,25,19,24,22,15,17,16,14,21,27,1,2,3,4,13,12,11,7,10,8,9,6,5/E:(18,19,20)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,12.3,13.3,15.3,23.1,24.1,25.1,26.1,29.3/rA:43BrClClClS3SO1O1OO1O1NNCCC3C3CC3CC3C3CC3CC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;;;;;;s5s12;s13s14;s7s12s15;s12;s5;s17s18;s1s19;s9s10s17;s11s13;s22;s6s23;s9;s24;s2s3s4s25;s26;s6s28;s14;s15;s18;s18;s13;s20;s20;s23;s23;s25;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1480.inp" -scrdir="/scratch/" chk=000186162-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 000186162 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 79 35 35 35 32 32 16 16 16 16 16 14 14 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 78.9183361 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 3 3 0 0 0 0 0 0 0 2 2 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 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| 0.000286 0.000075 0.077771 0.026276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.613831e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3625.9834323346 359 807 359 127 127 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 43 43 43 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 0 550.5745999999999 AuxInfo=1/0/N:28,26,29,23,20,18,25,19,24,22,15,17,16,14,21,27,1,2,3,4,13,12,11,7,10,8,9,6,5/E:(18,19,20)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,12.3,13.3,15.3,23.1,24.1,25.1,26.1,29.3/rA:43BrClClClS3SO1O1OO1O1NNCCC3C3CC3CC3C3CC3CC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;;;;;;s5s12;s13s14;s7s12s15;s12;s5;s17s18;s1s19;s9s10s17;s11s13;s22;s6s23;s9;s24;s2s3s4s25;s26;s6s28;s14;s15;s18;s18;s13;s20;s20;s23;s23;s25;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.868493 0.000000 5.844063 3.043987 0.000000 4.310000 3.030202 3.031225 0.000000 4.891921 9.224355 6.855710 7.486498 0.000000 9.551635 12.148120 9.127497 10.667392 5.812842 0.000000 6.498958 6.500962 3.801263 6.134864 4.523092 6.528806 0.000000 6.054098 10.824281 8.507351 9.074090 1.669755 6.076490 5.923893 0.000000 3.711548 4.086191 3.143367 3.146159 5.467311 9.693000 4.258792 6.956183 0.000000 5.649754 5.023200 3.739680 5.170603 5.503820 9.414777 3.185867 6.840414 2.343699 0.000000 9.493663 11.300084 8.648338 10.676157 4.994782 5.236306 4.861724 5.030068 8.378412 6.981230 0.000000 5.061053 7.147100 4.933015 6.214484 2.798154 7.063672 2.459568 4.125596 3.590579 2.820540 4.892297 0.000000 7.466123 9.651656 6.860999 8.648896 3.212786 4.209156 3.332238 3.852763 6.650775 5.758552 2.325924 3.332737 0.000000 5.698122 8.597472 6.292738 7.495685 1.980321 6.423235 3.359789 2.908266 4.943376 4.177900 3.970117 1.459178 2.598075 0.000000 6.843493 8.766560 6.196396 7.960017 3.008430 5.605250 2.620434 3.864699 5.609273 4.483066 2.801517 2.132503 1.437824 1.568177 0.000000 6.105967 7.210960 4.650810 6.557742 3.491718 6.305320 1.232670 4.798618 4.293180 3.204027 4.182632 1.454522 2.601628 2.135895 1.570709 0.000000 3.903819 6.324786 4.508096 5.185569 3.291909 8.063553 3.283513 4.687496 2.415350 2.428397 6.289867 1.409643 4.640601 2.574970 3.530532 2.644410 0.000000 3.505003 8.481845 6.650955 6.663982 1.966587 7.709602 5.147211 2.857230 4.461252 4.927250 6.523023 2.912158 4.876863 2.729071 4.194903 4.179392 2.546715 0.000000 2.937928 7.032309 5.431723 5.410327 2.985821 8.356197 4.514463 4.216357 2.971476 3.653765 6.965099 2.422040 5.254708 3.012335 4.316627 3.766262 1.384400 1.517835 0.000000 2.062779 6.755434 5.744111 4.943445 4.288959 9.635213 5.707150 5.380621 2.893065 4.255561 8.456244 3.820766 6.732387 4.495878 5.798781 5.121394 2.538939 2.523442 1.495724 0.000000 4.410976 4.999334 3.560050 4.429185 4.752326 9.029417 3.310285 6.175575 1.406421 1.246652 7.134316 2.422064 5.599106 3.819084 4.420652 3.159661 1.502843 3.975431 2.586761 3.121528 0.000000 8.792833 10.898189 8.105381 10.020595 4.274335 4.088324 4.444622 4.459626 7.967308 6.873170 1.263436 4.549527 1.393840 3.641200 2.458286 3.793465 5.907777 6.000063 6.503178 7.993895 6.844087 0.000000 9.554778 11.916090 8.998908 10.849445 5.011354 2.885251 5.550265 5.021217 9.091062 8.211048 2.454831 5.807531 2.488427 4.885083 3.833489 5.035836 7.090885 6.911112 7.560260 9.017251 8.081187 1.539756 0.000000 8.898717 11.833391 8.880927 10.420472 4.558128 1.813396 5.812598 4.596852 8.950624 8.460380 3.733301 5.907537 2.864574 5.015962 4.268515 5.297587 7.019574 6.521237 7.288076 8.659580 8.115158 2.588356 1.509652 0.000000 4.834511 2.732997 2.790974 2.802296 6.887595 10.737472 4.933366 8.396098 1.475912 2.778419 9.381350 4.797877 7.745990 6.219589 6.692913 5.251011 3.778443 5.933284 4.434690 4.204875 2.451332 9.028184 10.169349 10.101235 0.000000 8.130891 11.864540 9.013934 10.176700 3.784351 2.643256 6.150296 3.584602 8.691570 8.449575 4.378354 5.730113 3.228429 4.721477 4.420059 5.456887 6.681375 5.714443 6.689483 7.980083 7.936703 3.278481 2.622365 1.391837 9.958925 0.000000 5.203074 1.872471 1.848229 1.854382 7.399776 10.546383 5.102689 9.010839 2.463250 3.830010 9.841929 5.504823 8.046643 6.924179 7.197741 5.676183 4.633504 6.691809 5.288916 5.121109 3.475173 9.352473 10.340814 10.166853 1.534908 10.103273 0.000000 8.059343 12.113873 9.279716 10.163126 4.367202 2.636287 6.886453 4.285183 9.074240 9.170353 5.774233 6.519311 4.377805 5.675291 5.517119 6.308777 7.272853 6.146609 7.132180 8.270581 8.517242 4.616262 3.845628 2.376835 10.336306 1.444086 10.331909 0.000000 8.781685 12.275695 9.356284 10.398407 5.402100 1.792762 7.129980 5.556465 9.601691 9.702213 6.251050 7.214679 4.869606 6.537815 6.128732 6.771873 7.994916 7.183033 7.997529 9.129671 9.100419 5.042948 4.038091 2.563158 10.754270 2.368463 10.568526 1.385253 0.000000 6.116238 9.238827 7.147122 8.213785 2.497119 7.184184 4.275371 2.861331 5.459879 4.565373 4.166710 2.214745 3.344088 1.101721 2.322953 3.052988 3.075520 2.860828 3.304366 4.675905 4.292699 4.100706 5.386899 5.630239 6.734165 5.249609 7.614671 6.281539 7.265923 0.000000 7.737457 9.264048 6.823435 8.745355 3.905372 6.207568 3.138036 4.481227 6.220641 4.727328 2.287619 2.799534 2.054860 2.226576 1.107095 2.239757 4.186110 4.954642 5.042966 6.497574 4.916722 2.482975 4.012789 4.782612 7.204966 5.071252 7.813632 6.302037 6.907226 2.544083 0.000000 4.338985 9.212437 7.499178 7.571357 2.437751 8.230123 5.732154 2.727298 5.132320 5.294668 6.488508 3.332503 5.183503 2.863011 4.421421 4.650460 3.118266 1.105568 2.206903 3.055876 4.499432 6.139430 7.121369 6.867869 6.567336 6.034966 7.486015 6.611766 7.751005 2.556790 4.983908 0.000000 3.008934 8.836678 7.090244 6.701631 2.476548 7.932295 5.959920 3.171536 4.925631 5.782346 7.364950 3.893984 5.611200 3.725801 5.114112 5.077972 3.387737 1.102975 2.168447 2.634340 4.715766 6.732032 7.471842 6.879577 6.383724 5.924031 7.025635 6.113017 7.164738 3.894554 5.944161 1.798385 0.000000 7.069198 9.550883 6.673913 8.297130 2.984833 3.536004 3.507674 3.775925 6.603252 6.054484 3.222101 3.576564 1.024090 2.970218 2.153237 2.916284 4.714926 4.765008 5.197079 6.615727 5.721505 2.081868 2.594738 2.416255 7.729482 2.666050 7.885063 3.592437 4.014973 3.849172 2.997481 5.241905 5.336155 0.000000 2.558919 5.905062 5.295069 4.391160 5.151581 10.320043 5.753745 6.325756 2.236935 3.787062 8.941568 4.121855 7.268248 5.047480 6.223212 5.335106 2.725933 3.490168 2.188897 1.094800 2.737103 8.545941 9.649055 9.382395 3.346394 8.812576 4.412967 9.142418 9.926356 5.241236 6.846335 3.958591 3.715731 7.209697 0.000000 2.540316 7.701221 6.836053 5.897895 4.617652 10.212122 6.617396 5.405495 3.909165 5.086541 8.898926 4.520441 7.308823 4.944084 6.382635 5.908882 3.366967 2.671622 2.169748 1.100416 4.049092 8.491796 9.506397 9.138825 5.145590 8.344829 6.140516 8.639338 9.610909 4.907186 7.017142 2.875446 2.617278 7.229088 1.819804 0.000000 10.210743 12.004875 9.048381 11.111154 5.879284 2.874349 5.661298 6.055551 9.493229 8.530386 2.859037 6.351194 3.053138 5.609081 4.358173 5.370432 7.653027 7.748265 8.255784 9.711501 8.496111 2.140085 1.106750 2.168870 10.460098 3.496205 10.523644 4.523311 4.395094 6.186956 4.463583 8.023404 8.331010 3.147846 10.268648 10.281880 0.000000 10.299490 12.889163 10.013517 11.824825 5.569618 3.549088 6.474597 5.259039 9.932363 8.971130 2.582805 6.520892 3.301898 5.444277 4.509470 5.862895 7.818654 7.446484 8.217099 9.676878 8.867956 2.121496 1.105538 2.166578 11.047882 3.015441 11.305387 4.278226 4.584429 5.755919 4.513334 7.515260 8.005060 3.536985 10.348813 10.072322 1.764341 0.000000 5.760702 2.889473 2.967900 3.782690 7.191620 10.902171 4.710162 8.660768 2.124087 2.283134 9.108630 4.790324 7.683988 6.227523 6.549765 5.099091 3.983199 6.357411 4.874577 4.853542 2.493511 8.883521 10.107616 10.202027 1.104393 10.172823 2.172363 10.680427 11.085936 6.691119 6.909359 6.886693 6.956826 7.796367 4.005496 5.752397 10.342489 10.961793 0.000000 4.839221 2.899269 3.765482 2.941839 7.516819 11.670888 5.979671 8.957398 2.086214 3.568131 10.287914 5.578853 8.663588 6.944562 7.574314 6.198838 4.412344 6.323388 4.818767 4.251752 3.190649 9.952939 11.108081 11.001346 1.101808 10.768426 2.162212 11.108158 11.586390 7.355156 8.075652 6.894907 6.677815 8.642659 3.247695 5.054830 11.450935 11.959241 1.819148 0.000000 7.841258 11.883073 9.146290 10.206049 3.225203 3.706717 6.176981 2.660696 8.459951 8.155735 4.146946 5.356465 3.166011 4.170853 4.121929 5.303409 6.294081 5.099045 6.204600 7.501151 7.638606 3.227622 2.962796 2.195136 9.790521 1.095674 10.097158 2.234903 3.393666 4.512940 4.704686 5.256503 5.357382 2.839171 8.372278 7.756364 4.002096 3.154608 9.988586 10.544407 0.000000 7.709418 12.333020 9.617791 10.181973 4.370867 3.692418 7.459298 4.145620 9.165089 9.470772 6.559919 6.807695 5.095221 5.959029 6.072651 6.812133 7.396115 5.950511 7.050446 8.058776 8.706057 5.446677 4.815061 3.401648 10.480598 2.237519 10.510753 1.092436 2.183363 6.489237 6.904104 6.403581 5.737375 4.315819 8.997773 8.328736 5.567599 5.170205 10.912864 11.170166 2.633985 0.000000 9.121841 12.626345 9.745135 10.634052 6.208202 2.510005 7.856707 6.424366 10.139463 10.418438 7.307726 8.025761 5.857916 7.449002 7.080845 7.591648 8.702104 7.877739 8.653945 9.686410 9.761193 6.089983 5.066477 3.622562 11.250821 3.425428 10.946326 2.239856 1.088437 8.212785 7.903039 8.515352 7.747102 4.953726 10.477371 10.181861 5.316769 5.610805 11.648535 12.062450 4.407362 2.674136 0.000000 C16H14BrCl3N2O5S2 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 0 550.5745999999999 AuxInfo=1/0/N:28,26,29,23,20,18,25,19,24,22,15,17,16,14,21,27,1,2,3,4,13,12,11,7,10,8,9,6,5/E:(18,19,20)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,12.3,13.3,15.3,23.1,24.1,25.1,26.1,29.3/rA:43BrClClClS3SO1O1OO1O1NNCCC3C3CC3CC3C3CC3CC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;;;;;;s5s12;s13s14;s7s12s15;s12;s5;s17s18;s1s19;s9s10s17;s11s13;s22;s6s23;s9;s24;s2s3s4s25;s26;s6s28;s14;s15;s18;s18;s13;s20;s20;s23;s23;s25;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1463649 0.0544065 0.0492997 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= 24531 NPrTT= 119459 LenC2= 18588 LenP2D= 53509. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 359 RedAO= T EigKep= 1.30D-03 NBF= 359 NBsUse= 359 1.00D-06 EigRej= -1.00D+00 NBFU= 359 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= 319 320 321 322 323 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3290.69807139280 -3287.68078613240 3.017285260406 -3289.82259455372 -2.141808421323 -3291.30603873703 -1.483444183312 -3291.34939746892 -0.043358731886 -3291.47214946645 -0.122751997530 -3291.50077798485 -0.028628518400 -3291.50619988080 -0.005421895954 -3291.50863931875 -0.002439437948 -3291.50884332559 -0.000204006839 -3291.50892185708 -0.000078531494 -3291.50893668948 -0.000014832398 -3291.50893977264 -0.000003083160 -3291.50894045069 -0.000000678045 -3291.50894050910 -0.000000058414 -3291.50894052694 -0.000000017834 -3291.50894052859 -0.000000001659 -3291.50894052910 -0.000000000506 -3291.50894052911 -0.000000000006 -3291.50894052924 -0.000000000130 -3291.50894053 20 3.271676657630e+03 -1.502163818480e+04 4.832469154308e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 410167 IEndB= 410167 NGot= 939524096 MDV= 939259810 LenX= 939259810 LenY= 939130488 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. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523303 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= 640000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.95D-14 1.00D-09 XBig12= 8.87D+02 1.25D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.95D-14 1.00D-09 XBig12= 4.29D+02 3.76D+00. 129 vectors produced by pass 2 Test12= 2.95D-14 1.00D-09 XBig12= 2.54D+00 2.14D-01. 129 vectors produced by pass 3 Test12= 2.95D-14 1.00D-09 XBig12= 3.07D-03 3.47D-03. 124 vectors produced by pass 4 Test12= 2.95D-14 1.00D-09 XBig12= 9.85D-07 7.56D-05. 29 vectors produced by pass 5 Test12= 2.95D-14 1.00D-09 XBig12= 1.07D-10 7.07D-07. 3 vectors produced by pass 6 Test12= 2.95D-14 1.00D-09 XBig12= 1.72D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 672 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.081 18.526 301.333 5.606 30.223 245.699 545.115 25.717 703.704 31.445 92.883 505.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9079.300S 2017-10-10T00:31:58.000+02:00 -100.73929 -100.73735 -100.73606 -88.21563 -88.12752 -18.85508 -18.80748 -18.80002 -18.75818 -18.75798 -14.09626 -14.05668 -10.09649 -10.08015 -10.05102 -10.02666 -10.01641 -10.01474 -10.00804 -9.99473 -9.98927 -9.98611 -9.97286 -9.95281 -9.93891 -9.93813 -9.92074 -9.91794 -9.21792 -9.21598 -9.21473 -7.81228 -7.72916 -7.04447 -7.04272 -7.04149 -7.02968 -7.02950 -7.02759 -7.02740 -7.02636 -7.02617 -5.83297 -5.83022 -5.82574 -5.75096 -5.74617 -5.74102 -1.05725 -1.01257 -0.98305 -0.97479 -0.95235 -0.90486 -0.87799 -0.87584 -0.82215 -0.81657 -0.77989 -0.77814 -0.77452 -0.74808 -0.73359 -0.72300 -0.69998 -0.68124 -0.66768 -0.65218 -0.63866 -0.62371 -0.59951 -0.58436 -0.56671 -0.55731 -0.53595 -0.51969 -0.50773 -0.50250 -0.48956 -0.47919 -0.47553 -0.47173 -0.46525 -0.46338 -0.45700 -0.44315 -0.43884 -0.42894 -0.42748 -0.42419 -0.42118 -0.41664 -0.41179 -0.39804 -0.39569 -0.39309 -0.38278 -0.37821 -0.37573 -0.37395 -0.36699 -0.35840 -0.35427 -0.34641 -0.34293 -0.33993 -0.32781 -0.32381 -0.31850 -0.31779 -0.31546 -0.31368 -0.29816 -0.29413 -0.29028 -0.28054 -0.27833 -0.27305 -0.26649 -0.25853 -0.25397 -0.24468 -0.23683 -0.23377 -0.22405 -0.21515 -0.21508 -0.14124 -0.10463 -0.08700 -0.08197 -0.06835 -0.06651 -0.05999 -0.05470 -0.05061 -0.05006 -0.04725 -0.01130 -0.01045 0.00873 0.02576 0.02981 0.03263 0.04083 0.04377 0.05259 0.06367 0.07148 0.07739 0.08115 0.08724 0.08888 0.09633 0.10241 0.11172 0.11881 0.12003 0.12791 0.13160 0.13763 0.13982 0.15001 0.15502 0.15815 0.16301 0.16336 0.17075 0.18020 0.18183 0.18811 0.19358 0.20039 0.21202 0.22299 0.22715 0.23575 0.23998 0.24380 0.24716 0.25583 0.25937 0.26471 0.27363 0.28296 0.28659 0.28683 0.29178 0.29279 0.29823 0.30587 0.31084 0.31273 0.31497 0.32034 0.32230 0.32773 0.33751 0.34343 0.35192 0.35453 0.35665 0.36106 0.37249 0.37629 0.38532 0.38689 0.39801 0.40476 0.40614 0.40886 0.41749 0.41858 0.42582 0.43691 0.44661 0.45144 0.45727 0.46254 0.46955 0.47622 0.48095 0.48502 0.49145 0.50256 0.51318 0.52249 0.52607 0.53734 0.54096 0.54940 0.56376 0.56695 0.57111 0.58477 0.58919 0.59886 0.60553 0.61079 0.62126 0.62597 0.63404 0.63862 0.64718 0.65281 0.66504 0.68239 0.68983 0.70587 0.72132 0.72473 0.72717 0.72824 0.73624 0.74373 0.76028 0.76152 0.76894 0.78067 0.79644 0.80167 0.81352 0.82561 0.82963 0.83771 0.85364 0.85892 0.86231 0.86649 0.87525 0.88006 0.89161 0.89587 0.91844 0.92219 0.93158 0.93854 0.94637 0.94831 0.96376 0.97757 1.00167 1.00747 1.02191 1.03927 1.05222 1.07024 1.08404 1.09867 1.11195 1.11735 1.12763 1.13029 1.13567 1.15384 1.16272 1.19681 1.20506 1.23297 1.26354 1.29560 1.36345 1.37959 1.41850 1.44062 1.55465 1.63931 1.64777 1.67407 1.72437 5.06793 5.08253 5.10273 5.13579 5.19391 5.21591 5.83890 5.84055 5.85548 5.86075 5.88022 5.88636 5.89015 5.89596 5.89877 6.41688 7.39800 7.40067 8.54868 8.69558 8.70672 22.29247 22.33062 22.37936 22.40883 22.43272 22.47647 22.49035 22.51270 22.51690 22.55429 22.57885 22.59069 22.59867 22.64003 22.68023 22.71721 31.46229 31.47312 41.40783 41.45735 41.49337 41.51790 41.53501 191.64585 191.65564 217.42052 217.57786 217.58885 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 Br Cl Cl Cl S S O O O O O N N 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 -0.009179 0.104815 0.139996 0.137808 0.660886 0.252220 -0.122723 -0.596679 -0.254426 -0.189856 -0.258311 -0.216712 -0.378337 -0.407597 -0.203102 0.121299 0.166241 -0.735954 0.398043 -0.832341 0.193059 0.258215 -0.534159 -0.179288 -0.188646 -0.285348 -0.580782 -0.128246 -0.517491 0.359031 0.321738 0.316995 0.291904 0.351884 0.313517 0.296794 0.254410 0.272254 0.294583 0.279483 0.310116 0.255621 0.268266 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 26 27 28 29 Br Cl Cl Cl S S O O O O O N N C C C C C C C C C C C C C C C C -0.009179 0.104815 0.139996 0.137808 0.660886 0.252220 -0.122723 -0.596679 -0.254426 -0.189856 -0.258311 -0.216712 -0.026454 -0.048567 0.118637 0.121299 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30.3839 35.8433 39.8078 43.9709 52.2874 58.0432 68.4089 72.8070 82.9149 112.3901 113.5214 138.0175 147.1502 167.4920 170.6567 190.9612 197.6129 207.4568 226.8587 242.1304 255.7443 259.7584 265.1281 270.0419 283.4829 294.9714 320.0995 326.7240 344.4372 357.9584 362.5202 424.7075 429.3615 446.2256 458.9401 500.6446 522.4897 523.6341 559.1427 565.2211 572.1414 586.5064 591.7589 610.9453 635.5254 647.4608 649.8295 665.5555 687.3221 699.4433 704.7657 717.0145 725.2364 746.2886 758.8525 788.8606 807.3923 819.8041 851.6624 859.2780 864.0892 876.1550 911.3792 918.3142 930.4620 937.0628 948.0514 965.5459 999.6472 1045.3162 1057.3538 1067.5942 1077.5291 1081.9404 1116.1631 1128.2064 1131.9342 1147.2715 1158.2115 1178.7539 1182.4002 1206.4894 1213.0920 1221.7334 1232.3521 1233.8566 1247.2614 1254.8444 1277.5116 1303.4374 1312.4384 1342.9483 1354.8860 1373.8069 1407.8159 1438.7610 1440.1187 1448.6835 1472.3299 1476.4185 1545.6311 1599.0203 1622.2948 1634.6009 1746.9813 3003.9121 3013.4256 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