Gaussian 09 GINC-KIMIK2026 CBGUSER 000086465 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 344.1163999999998 0 1 AuxInfo=1/0/N:19,12,10,11,17,18,15,16,8,9,20,14,13,7,1,6,3,4,5,2/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:37BrSO1O1OO1CCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s7;s8;s9;s10s11;s5s6s7;s2;s14;s14;s15;s16;s5;s1s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28778.inp" -scrdir="/scratch/" chk=000086465.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000086465 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 79 32 16 16 16 16 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 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 3 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 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 1 2 2 2 2 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 19 20 3 4 7 14 13 19 13 8 9 13 10 21 22 11 23 24 12 25 26 12 27 28 29 30 15 16 17 31 18 32 20 33 20 34 35 36 37 1.8899 1.4677 1.4667 1.7883 1.7765 1.3636 1.431 1.2236 1.5357 1.5357 1.5064 1.5289 1.0994 1.0965 1.5288 1.0955 1.0976 1.5245 1.0961 1.0964 1.5246 1.0966 1.096 1.0959 1.097 1.3799 1.3799 1.395 1.0852 1.3949 1.0853 1.3949 1.087 1.3948 1.087 1.0941 1.0941 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 13 2 2 2 8 8 9 7 7 7 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 12 12 27 10 10 10 11 11 29 5 5 6 2 2 15 14 14 17 14 14 18 15 15 20 16 16 20 5 5 5 35 35 36 1 1 17 2 2 2 2 2 2 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 4 7 14 7 14 14 19 8 9 13 9 13 13 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 6 7 7 15 16 16 17 31 31 18 32 32 20 33 33 20 34 34 35 36 37 36 37 37 17 18 18 119.3325 109.358 106.0147 107.9142 107.2069 106.2789 115.4474 109.2148 109.2071 106.129 111.5791 110.2695 110.2817 112.7871 108.7022 113.3907 107.1854 109.8299 104.4152 112.7796 111.996 110.1415 107.5537 107.8066 106.2591 111.6966 109.3817 110.0914 109.3511 109.544 106.6425 111.678 109.9675 109.4556 109.4745 109.4849 106.6498 111.5588 109.66 109.4769 109.6622 109.4595 106.9099 126.4072 109.5364 124.0564 118.895 118.9061 122.1989 118.8996 122.1707 118.9293 118.9019 122.2318 118.8658 119.9945 119.0807 120.9247 119.9984 119.0785 120.923 110.2069 110.2135 108.1095 110.7376 108.7508 108.7561 119.9948 119.9986 120.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 14 14 14 3 3 4 4 7 7 19 19 13 13 13 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 2 2 8 8 9 9 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 2 2 16 16 2 2 15 15 14 14 31 31 14 14 32 32 15 15 33 33 16 16 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 13 13 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 8 9 13 8 9 13 8 9 13 15 16 15 16 15 16 6 7 35 36 37 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 5 6 5 6 5 6 12 25 26 12 25 26 12 25 26 12 27 28 12 27 28 12 27 28 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 30 17 31 17 31 18 32 18 32 20 33 20 33 20 34 20 34 1 18 1 18 1 17 1 17 64.828 -172.9055 -54.0336 -66.4155 55.851 174.723 178.8585 -58.875 59.997 -153.7015 26.2893 -25.2084 154.7825 89.9984 -90.0107 0.0075 179.9787 61.1538 -61.3663 179.8887 171.7873 53.0656 -62.5789 50.9572 -67.7646 176.591 -71.9605 169.3178 53.6734 -171.8235 66.6812 -51.3392 -50.9889 -172.4842 69.4954 71.9218 -49.5735 -167.5939 88.194 -91.834 -29.9708 150.0013 -153.644 26.3281 -53.3187 -174.518 68.6126 66.2834 -54.916 -171.7853 179.1467 57.9473 -58.922 53.3734 -68.371 174.7794 177.3538 55.6094 -61.2403 -68.4393 169.8163 52.9667 55.0318 176.7225 -66.2786 176.2489 -62.0604 54.9385 -67.2142 54.4766 171.4755 -55.0575 -176.7469 66.263 66.971 -54.7185 -171.7086 -176.4464 61.8641 -55.126 -179.9933 -0.2314 0.0162 179.7781 -179.9983 0.2501 -0.0078 -179.7593 -0.012 179.9229 -179.7817 0.1532 -0.0048 -179.9221 179.7552 -0.1621 -179.9921 -0.0002 0.0742 -179.9339 -179.9994 0.0087 -0.0837 179.9244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 12403 NPrTT= 61530 LenC2= 11462 LenP2D= 36573. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 7.10D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00480 0.00562 0.00598 0.00679 0.00692 0.01165 0.01743 0.01944 0.01957 0.02026 0.02148 0.02156 0.02157 0.02184 0.02199 0.02270 0.02319 0.02344 0.03207 0.03853 0.04048 0.04230 0.04348 0.04853 0.04869 0.05324 0.05591 0.05623 0.05931 0.06196 0.07040 0.07756 0.07906 0.07931 0.08098 0.08136 0.08181 0.08433 0.08518 0.08785 0.10336 0.10788 0.11949 0.12044 0.12365 0.13084 0.13249 0.14458 0.15703 0.15775 0.15933 0.15994 0.16002 0.16077 0.16150 0.16374 0.17699 0.18430 0.19175 0.20638 0.22004 0.22395 0.23575 0.24850 0.25010 0.25157 0.25588 0.26452 0.26852 0.27764 0.28191 0.28350 0.29586 0.29626 0.30329 0.33637 0.33845 0.34021 0.34038 0.34068 0.34102 0.34120 0.34131 0.34205 0.34246 0.34318 0.34348 0.34477 0.35053 0.35165 0.35345 0.35392 0.36594 0.40450 0.42605 0.43061 0.45237 0.46426 0.47308 0.48854 0.49593 0.51834 0.88000 0.93143 RFO step: Lambda=-1.59818116D-07. 1 2 0.00105802 0.00000066 0.00000050 0.00000011 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 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 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 3.70280 3.09202 3.09892 3.99993 3.57915 2.61508 2.80478 2.37751 2.88504 2.88998 2.86799 2.94036 2.09311 2.08285 2.94154 2.08531 2.09400 2.92147 2.09012 2.09352 2.92136 2.09414 2.09037 2.09125 2.09617 2.65362 2.65504 2.67103 2.06925 2.67101 2.06607 2.66861 2.06597 2.66891 2.06574 2.08313 2.08364 2.07546 2.11662 1.89479 1.87805 1.84040 1.84695 1.87502 2.01972 1.80715 1.85003 1.74963 1.98428 2.05564 1.97713 1.91658 1.88892 1.93377 1.91482 1.92531 1.88377 1.91035 1.93141 1.90522 1.92170 1.89747 1.89725 1.94687 1.89300 1.90800 1.92996 1.91777 1.86626 1.94451 1.90672 1.89645 1.91656 1.93307 1.86458 1.94027 1.92072 1.90883 1.91813 1.90837 1.86597 2.15352 1.95933 2.16972 2.05123 2.07412 2.15631 2.06380 2.09794 2.12095 2.06053 2.11247 2.11016 2.07576 2.10116 2.10624 2.07869 2.09835 2.10615 1.90518 1.92511 1.82790 1.91611 1.94017 1.94746 2.07585 2.07612 2.13119 1.58169 -2.60825 -0.54854 -0.71117 1.38207 -2.84140 -2.67528 -0.58204 1.47767 -2.49867 0.58565 -0.21237 2.87195 1.74729 -1.45157 0.10263 -3.00244 1.10982 -0.99684 -3.09445 2.98310 0.89324 -1.16891 0.98406 -1.10580 3.11524 -1.38908 2.80424 0.74210 -2.96384 1.19839 -0.88894 -0.99044 -3.11140 1.08446 1.41772 -0.70324 -2.79056 1.68334 -1.42133 -0.26021 2.91832 -2.63634 0.54218 -0.94982 -3.07949 1.17470 1.12416 -1.00550 -3.03450 -3.08603 1.06749 -0.96151 0.96425 -1.15635 3.09862 3.09105 0.97045 -1.05776 -1.11545 3.04714 1.01892 0.96042 3.08970 -1.14859 3.06862 -1.08529 0.95960 -1.15844 0.97084 3.01574 -0.96905 -3.09983 1.14024 1.14582 -0.98497 -3.02808 -3.08216 1.07024 -0.97288 3.09182 -0.01655 0.01042 -3.09795 -3.09388 0.03925 -0.01323 3.11990 0.00155 -3.13373 3.10946 -0.02581 0.00400 -3.13830 -3.12915 0.01174 3.13962 -0.01044 -0.00830 3.12482 3.14072 0.00760 -0.00016 -3.13328 -0.00002 0.00017 0.00010 -0.00009 -0.00011 -0.00005 -0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00004 0.00007 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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0.00001 0.00006 -0.00006 -0.00001 0.00009 -0.00009 0.00007 0.00000 -0.00006 0.00001 0.00007 -0.00008 0.00000 -0.00003 0.00003 0.00004 -0.00001 -0.00003 -0.00004 0.00004 0.00006 0.00005 -0.00008 -0.00003 -0.00002 0.00004 -0.00003 -0.00039 -0.00041 -0.00032 -0.00041 -0.00044 -0.00035 -0.00034 -0.00036 -0.00028 -0.00154 -0.00157 -0.00149 -0.00153 -0.00144 -0.00147 0.00016 0.00008 0.00119 0.00113 0.00111 0.00022 0.00027 0.00022 0.00010 0.00015 0.00010 0.00040 0.00044 0.00040 -0.00017 -0.00019 -0.00023 -0.00012 -0.00013 -0.00018 -0.00044 -0.00045 -0.00050 0.00050 0.00041 0.00042 0.00033 0.00072 0.00064 -0.00001 -0.00002 -0.00006 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00007 0.00009 0.00008 0.00012 0.00012 0.00012 0.00015 0.00016 0.00015 0.00019 -0.00006 -0.00007 -0.00005 -0.00003 -0.00004 -0.00002 -0.00005 -0.00005 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00004 0.00003 -0.00001 -0.00012 -0.00004 -0.00015 -0.00003 0.00003 -0.00001 0.00004 0.00004 0.00001 0.00015 0.00012 0.00001 0.00003 -0.00005 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 -0.00011 0.00033 0.00022 -0.00059 -0.00060 -0.00014 -0.00012 -0.00002 0.00005 -0.00010 0.00006 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00007 -0.00003 -0.00001 -0.00006 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00023 -0.00031 -0.00009 -0.00004 -0.00016 0.00044 0.00013 -0.00002 0.00010 0.00008 -0.00006 -0.00009 0.00003 0.00001 0.00005 0.00002 -0.00011 0.00001 0.00002 -0.00005 0.00006 -0.00002 -0.00003 -0.00003 0.00007 -0.00002 0.00001 0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00006 0.00004 0.00005 -0.00009 0.00007 0.00000 -0.00006 0.00002 0.00008 -0.00010 0.00000 -0.00005 0.00004 0.00004 -0.00001 -0.00003 -0.00006 0.00006 0.00009 0.00008 -0.00011 -0.00006 -0.00002 0.00006 -0.00004 -0.00024 -0.00027 -0.00017 -0.00029 -0.00032 -0.00022 -0.00028 -0.00031 -0.00021 -0.00149 -0.00147 -0.00138 -0.00136 -0.00130 -0.00128 0.00016 0.00048 0.00133 0.00123 0.00121 0.00021 0.00031 0.00024 0.00013 0.00023 0.00016 0.00026 0.00036 0.00029 -0.00014 -0.00011 -0.00022 -0.00013 -0.00011 -0.00021 -0.00030 -0.00028 -0.00039 0.00056 0.00088 0.00057 0.00088 0.00073 0.00104 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 -0.00004 -0.00005 -0.00008 0.00010 0.00008 0.00012 0.00013 0.00011 0.00015 0.00017 0.00016 0.00019 -0.00007 -0.00007 -0.00005 -0.00007 -0.00006 -0.00004 -0.00007 -0.00007 -0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00005 -0.00003 -0.00006 -0.00001 -0.00004 -0.00002 0.00003 0.00003 0.00008 0.00003 0.00007 0.00007 0.00010 -0.00004 0.00004 -0.00009 -0.00001 0.00003 -0.00005 0.00000 -0.00008 3.70270 3.09235 3.09913 3.99934 3.57855 2.61494 2.80466 2.37748 2.88508 2.88988 2.86805 2.94035 2.09309 2.08284 2.94156 2.08530 2.09400 2.92147 2.09010 2.09349 2.92134 2.09414 2.09036 2.09124 2.09615 2.65360 2.65511 2.67100 2.06924 2.67095 2.06605 2.66858 2.06596 2.66892 2.06573 2.08312 2.08363 2.07546 2.11684 1.89448 1.87796 1.84036 1.84679 1.87546 2.01986 1.80713 1.85013 1.74972 1.98422 2.05555 1.97716 1.91659 1.88897 1.93379 1.91471 1.92532 1.88379 1.91030 1.93147 1.90520 1.92167 1.89744 1.89732 1.94685 1.89301 1.90802 1.92997 1.91774 1.86627 1.94453 1.90669 1.89643 1.91658 1.93309 1.86457 1.94026 1.92075 1.90882 1.91812 1.90836 1.86598 2.15354 1.95936 2.16965 2.05126 2.07417 2.15622 2.06386 2.09794 2.12089 2.06055 2.11255 2.11006 2.07577 2.10112 2.10628 2.07873 2.09834 2.10612 1.90512 1.92518 1.82798 1.91619 1.94006 1.94741 2.07582 2.07619 2.13114 1.58145 -2.60853 -0.54871 -0.71146 1.38175 -2.84162 -2.67556 -0.58235 1.47746 -2.50016 0.58418 -0.21375 2.87059 1.74599 -1.45286 0.10279 -3.00196 1.11115 -0.99562 -3.09323 2.98331 0.89355 -1.16867 0.98419 -1.10557 3.11540 -1.38883 2.80460 0.74238 -2.96398 1.19828 -0.88916 -0.99057 -3.11150 1.08425 1.41742 -0.70352 -2.79095 1.68390 -1.42045 -0.25964 2.91920 -2.63561 0.54322 -0.94983 -3.07950 1.17465 1.12416 -1.00551 -3.03454 -3.08607 1.06745 -0.96159 0.96435 -1.15627 3.09874 3.09118 0.97056 -1.05762 -1.11528 3.04729 1.01912 0.96035 3.08963 -1.14864 3.06855 -1.08536 0.95956 -1.15850 0.97077 3.01569 -0.96904 -3.09984 1.14022 1.14582 -0.98499 -3.02811 -3.08215 1.07023 -0.97289 3.09185 -0.01658 0.01042 -3.09800 -3.09391 0.03919 -0.01324 3.11986 0.00153 -3.13370 3.10949 -0.02573 0.00403 -3.13823 -3.12908 0.01184 3.13958 -0.01040 -0.00840 3.12481 3.14076 0.00755 -0.00016 -3.13337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000020 0.004781 0.001058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.196882e-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 1 2 2 2 2 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 19 20 3 4 7 14 13 19 13 8 9 13 10 21 22 11 23 24 12 25 26 12 27 28 29 30 15 16 17 31 18 32 20 33 20 34 35 36 37 1.9594 1.6362 1.6399 2.1167 1.894 1.3838 1.4842 1.2581 1.5267 1.5293 1.5177 1.556 1.1076 1.1022 1.5566 1.1035 1.1081 1.546 1.106 1.1078 1.5459 1.1082 1.1062 1.1066 1.1092 1.4042 1.405 1.4134 1.095 1.4134 1.0933 1.4122 1.0933 1.4123 1.0931 1.1023 1.1026 1.0983 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-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 3 3 3 4 4 7 13 2 2 2 8 8 9 7 7 7 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 12 12 27 10 10 10 11 11 29 5 5 6 2 2 15 14 14 17 14 14 18 15 15 20 16 16 20 5 5 5 35 35 36 1 1 17 2 2 2 2 2 2 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 4 7 14 7 14 14 19 8 9 13 9 13 13 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 6 7 7 15 16 16 17 31 31 18 32 32 20 33 33 20 34 34 35 36 37 36 37 37 17 18 18 121.2732 108.5636 107.6045 105.447 105.8226 107.4307 115.7216 103.5419 105.9989 100.2465 113.6908 117.7796 113.2814 109.8118 108.2271 110.7966 109.7112 110.3121 107.932 109.4552 110.6614 109.1611 110.1051 108.7168 108.7045 111.5476 108.4606 109.3201 110.5787 109.8801 106.9289 111.4124 109.2471 108.6585 109.8109 110.7568 106.8325 111.1691 110.0494 109.3681 109.9006 109.3417 106.9121 123.3874 112.2612 124.3156 117.5266 118.8384 123.5474 118.2468 120.2032 121.5218 118.0596 121.0355 120.9032 118.9326 120.3879 120.6786 119.1001 120.2266 120.6733 109.1587 110.3008 104.7307 109.7847 111.1636 111.5815 118.9372 118.9531 122.108 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 14 14 14 3 3 4 4 7 7 19 19 13 13 13 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 2 2 8 8 9 9 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 2 2 16 16 2 2 15 15 14 14 31 31 14 14 32 32 15 15 33 33 16 16 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 13 13 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 8 9 13 8 9 13 8 9 13 15 16 15 16 15 16 6 7 35 36 37 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 5 6 5 6 5 6 12 25 26 12 25 26 12 25 26 12 27 28 12 27 28 12 27 28 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 30 17 31 17 31 18 32 18 32 20 33 20 33 20 34 20 34 1 18 1 18 1 17 1 90.6241 -149.4418 -31.4291 -40.747 79.187 -162.8002 -153.2823 -33.3482 84.6645 -143.1635 33.5554 -12.1681 164.5508 100.1122 -83.1689 5.88 -172.027 63.5882 -57.115 -177.2987 170.919 51.1787 -66.9733 56.3826 -63.3577 178.4902 -79.5885 160.6711 42.5191 -169.8155 68.6625 -50.9324 -56.7479 -178.2698 62.1353 81.2293 -40.2926 -159.8875 96.448 -81.4361 -14.9087 167.2072 -151.0513 31.0646 -54.4209 -176.4417 67.3052 64.4098 -57.6109 -173.8641 -176.8164 61.1628 -55.0903 55.2473 -66.2539 177.5379 177.1041 55.6029 -60.6053 -63.9106 174.5882 58.38 55.028 177.0265 -65.8096 175.8188 -62.1827 54.9812 -66.3735 55.625 172.789 -55.5223 -177.6073 65.3308 65.6505 -56.4344 -173.4964 -176.5949 61.3202 -55.7418 177.1484 -0.9485 0.5973 -177.4996 -177.2664 2.2488 -0.7579 178.7573 0.0886 -179.5496 178.1591 -1.479 0.2291 -179.8112 -179.2868 0.6728 179.8872 -0.5982 -0.4757 179.0389 179.9502 0.4356 -0.0093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.1163999999998 AuxInfo=1/0/N:19,12,10,11,17,18,15,16,8,9,20,14,13,7,1,6,3,4,5,2/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:37BrSO1O1OO1CCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s7;s8;s9;s10s11;s5s6s7;s2;s14;s14;s15;s16;s5;s1s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.425592 0.000000 6.974736 1.467716 0.000000 7.001027 1.466679 2.532671 0.000000 7.879685 3.242064 2.988994 4.509203 0.000000 6.131755 3.364253 3.833592 4.607257 2.310233 0.000000 7.136388 1.788257 2.663088 2.638658 2.345735 2.414804 0.000000 8.648720 2.713652 3.168852 3.156760 2.596456 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0.07706 0.09606 0.01866 1.17421 0.81413 0.71959 0.63948 0.81544 0.96553 0.90747 0.00941 0.18412 0.14753 1.17421 0.81416 0.71807 0.64535 0.92739 0.87667 0.88763 0.14596 0.13350 0.09067 1.17424 0.81421 0.72343 0.61817 0.89380 0.89939 0.88764 0.14719 0.14961 0.10991 1.17423 0.81420 0.72216 0.62415 0.85949 0.93430 0.88897 0.04543 0.21436 0.14643 1.17424 0.81425 0.72368 0.60854 0.88660 0.89223 0.90368 0.11049 0.14138 0.14365 1.17449 0.81383 0.79602 0.23469 0.78586 0.87302 0.83096 0.13694 0.02895 0.09328 1.17423 0.81382 0.74584 0.50924 0.84975 0.95946 0.86172 0.02849 -0.02646 0.13438 1.17434 0.81398 0.75705 0.51515 0.89671 0.95856 0.78312 0.00812 0.16963 0.15693 1.17435 0.81396 0.75880 0.51223 0.89696 0.95375 0.78414 0.01610 0.15032 0.16219 1.17435 0.81404 0.75501 0.51755 0.89544 0.93590 0.80324 0.01718 0.07477 0.17830 1.17435 0.81404 0.75586 0.51480 0.89419 0.94031 0.79964 0.00566 0.09476 0.16117 1.17427 0.81430 0.75085 0.66309 0.98788 0.74150 0.94134 0.20049 0.08285 0.16802 1.17446 0.81398 0.75050 0.66335 0.79915 0.96085 0.80632 -0.00252 0.08005 0.20277 0.51304 0.24449 0.51093 0.21571 0.51495 0.23031 0.51255 0.23891 0.51798 0.26820 0.51920 0.26339 0.51813 0.25413 0.51815 0.27123 0.51948 0.26746 0.51803 0.27972 0.51244 0.19568 0.51278 0.20437 0.51517 0.22539 0.51513 0.22655 0.51398 0.24747 0.51399 0.24598 0.51498 0.23918 -1.7974 1.0659 3.9569 4.4748 -125.4946 -120.9224 -153.4314 -2.7537 -4.0416 -2.5457 7.7882 12.3604 -20.1486 -2.7537 -4.0416 -2.5457 -158.5428 52.9958 19.6729 -40.8536 7.1417 0.8692 -46.2822 2.2701 17.7195 -5.2102 -6564.6877 -1357.8479 -1355.7332 -6.0581 -137.8003 -97.0373 -5.0897 -214.9744 -12.1784 -1260.7336 -1299.1188 -511.1037 7.8769 -81.7039 -4.5685 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 0 344.1163999999998 AuxInfo=1/0/N:19,12,10,11,17,18,15,16,8,9,20,14,13,7,1,6,3,4,5,2/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:37BrSO1O1OO1CCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s7;s8;s9;s10s11;s5s6s7;s2;s14;s14;s15;s16;s5;s1s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.613299 0.000000 7.261833 1.636229 0.000000 7.211720 1.639876 2.855216 0.000000 9.012188 3.525152 3.244264 4.712430 0.000000 7.094848 3.398784 3.532237 4.895361 2.326813 0.000000 7.579181 2.116672 3.059855 3.003085 2.410311 2.457453 0.000000 8.908827 2.885213 3.691809 3.101645 2.775415 3.778433 1.526695 0.000000 6.930207 2.933170 4.225175 3.555004 3.710191 2.927323 1.529312 2.558484 0.000000 9.857334 4.339105 5.142778 4.534874 3.357216 4.346618 2.522323 1.555974 2.992533 0.000000 8.119045 4.369869 5.533260 4.858284 4.151975 3.622892 2.519434 2.990054 1.556597 2.550690 0.000000 9.390907 4.810751 5.933608 4.936869 4.385235 4.633527 2.950146 2.564769 2.563178 1.545973 1.545918 0.000000 7.772441 2.815405 3.022726 4.148577 1.383840 1.258122 1.517674 2.606517 2.544969 3.295582 3.237843 3.879813 0.000000 4.720646 1.894005 2.852904 2.823149 4.785514 3.657081 3.235638 4.417081 3.260778 5.651175 4.803731 5.688331 3.704051 0.000000 4.240225 2.831517 4.039849 3.023179 5.981313 4.850602 4.075003 5.076123 3.710443 6.227655 5.181085 6.017626 4.854483 1.404237 0.000000 4.241695 2.851020 3.186167 4.106157 4.914530 3.369055 3.908776 5.275099 3.971733 6.419718 5.399787 6.481547 3.838926 1.404987 2.475169 0.000000 2.917413 4.152417 5.183939 4.419180 7.102519 5.639622 5.280214 6.395269 4.709292 7.451847 6.073674 7.081477 5.895372 2.418350 1.413446 2.850605 0.000000 2.917775 4.164527 4.550802 5.218418 6.230281 4.429307 5.150884 6.552284 4.914422 7.610631 6.257777 7.476427 5.090673 2.416620 2.846957 1.413437 2.471647 0.000000 9.499064 4.610438 3.918373 5.955561 1.484228 2.738096 3.775707 4.257098 4.947016 4.718053 5.336417 5.701893 2.429146 5.634686 6.950098 5.418522 7.938603 6.639532 0.000000 1.959440 4.654065 5.367708 5.321290 7.183936 5.439851 5.704399 7.008250 5.205927 8.042875 6.537187 7.720940 5.968807 2.761207 2.433785 2.436015 1.412165 1.412329 7.781697 0.000000 8.812888 2.870223 3.939401 2.485328 3.793553 4.586513 2.148363 1.107624 2.816903 2.193272 3.393900 2.845420 3.497821 4.363809 4.752792 5.451070 6.111611 6.666773 5.266779 6.922777 0.000000 9.478960 3.076251 3.395587 3.363976 2.433418 4.030574 2.177278 1.102198 3.510198 2.196943 3.984954 3.519389 2.778090 4.835548 5.647315 5.593433 7.000131 6.955422 3.815519 7.540143 1.787014 0.000000 6.057821 3.152392 4.322193 4.056279 4.021868 2.556221 2.178857 3.509679 1.103497 3.988395 2.195813 3.517899 2.675210 2.885383 3.399093 3.291285 4.154732 4.063408 5.028318 4.417814 3.818856 4.339837 0.000000 6.764964 2.946814 4.480795 3.068107 4.550199 3.909197 2.163127 2.822143 1.108098 3.384248 2.181252 2.824465 3.463234 3.180765 3.231721 4.191498 4.281388 5.041523 5.863887 5.055895 2.627631 3.826903 1.797177 0.000000 10.792216 5.045809 5.791162 4.967777 4.117853 5.390651 3.470703 2.175842 3.985348 1.106044 3.513257 2.194405 4.276730 6.497346 6.997112 7.357799 8.270939 8.575833 5.435868 8.958008 2.492664 2.522241 5.027431 4.191192 0.000000 10.200454 4.769366 5.311186 5.264961 2.862360 4.031563 2.819686 2.188373 3.425346 1.107843 2.848674 2.186816 3.050739 6.052099 6.805882 6.609377 7.982647 7.813691 4.029756 8.406127 3.101606 2.497615 4.242877 4.084576 1.778831 0.000000 8.421318 4.788247 5.699277 5.552873 3.796366 3.174574 2.805345 3.408926 2.188216 2.841695 1.108172 2.186122 2.971603 5.211682 5.797371 5.552351 6.627947 6.411663 4.765013 6.881660 4.080759 4.224188 2.497816 3.093411 3.859195 2.692393 0.000000 7.947326 5.098839 6.382340 5.476238 5.210351 4.380069 3.471768 3.989954 2.179074 3.515199 1.106176 2.196721 4.200666 5.211102 5.353731 5.795949 6.055002 6.445276 6.335476 6.543352 4.213168 5.029595 2.519791 2.486277 4.362106 3.862780 1.778092 0.000000 10.243848 5.889673 6.945874 6.034795 5.054303 5.340577 3.950273 3.523396 3.521440 2.188090 2.186131 1.106639 4.668485 6.728333 7.049701 7.447005 8.048912 8.395736 6.249158 8.647038 3.858148 4.359250 4.356672 3.834439 2.550187 2.498545 2.500352 2.545024 0.000000 9.346249 4.886190 6.182459 4.659361 5.148389 5.359583 3.372341 2.850466 2.843877 2.181257 2.180867 1.109247 4.580703 5.719108 5.810422 6.695095 6.880446 7.638677 6.546986 7.698530 2.683462 3.856466 3.850225 2.654357 2.495129 3.096840 3.096740 2.502218 1.780244 0.000000 5.111675 2.923941 4.314432 2.510682 6.216972 5.407470 4.121966 4.828197 3.758115 5.969854 5.150271 5.745107 5.178620 2.172092 1.095001 3.455740 2.194362 3.941176 7.342231 3.439331 4.283150 5.439880 3.746036 3.009721 6.609248 6.696565 5.926950 5.313525 6.790811 5.356765 0.000000 5.104137 2.971756 2.813967 4.469826 4.278157 2.798983 3.832095 5.195441 4.196142 6.318596 5.523049 6.568263 3.366444 2.180196 3.460175 1.093316 3.943719 2.186430 4.550764 3.435604 5.562062 5.351539 3.563474 4.641139 7.267922 6.342288 5.490442 6.063077 7.493379 6.934406 4.347368 0.000000 3.019113 5.011760 6.134970 4.995089 8.059987 6.636782 6.095315 7.098564 5.392694 8.096017 6.659652 7.602835 6.844995 3.416896 2.180919 3.943769 1.093263 3.459264 8.963453 2.182857 6.690124 7.763040 4.914081 4.803226 8.856242 8.713963 7.310891 6.507180 8.539947 7.269415 2.539100 5.036870 0.000000 3.019513 5.029587 5.175642 6.208018 6.665835 4.746094 5.894455 7.344710 5.702370 8.349264 6.948822 8.238485 5.588944 3.414697 3.940050 2.179088 3.459123 1.093142 6.850510 2.182847 7.565884 7.690656 4.772852 5.960409 9.350817 8.436228 6.957214 7.132093 9.105077 8.496532 5.034261 2.525295 4.357802 0.000000 8.963744 4.418080 3.445962 5.872254 2.119437 2.793726 4.077737 4.751967 5.249999 5.473204 5.899458 6.405130 2.733030 5.269927 6.649584 4.879107 7.560640 6.063464 1.102347 7.288416 5.652343 4.294401 5.181205 6.103253 6.222693 4.922253 5.406196 6.854455 7.059431 7.166214 7.143563 3.907949 8.621550 6.193314 0.000000 9.556050 5.253080 4.750172 6.655019 2.134075 2.649712 4.153445 4.778716 5.060880 4.981473 5.239863 5.757990 2.703993 6.038448 7.326375 5.693667 8.204260 6.786327 1.102614 7.946634 5.835481 4.530093 5.017876 6.082886 5.780142 4.166410 4.478810 6.153059 6.172697 6.703523 7.788316 4.831661 9.225629 6.899077 1.803820 0.000000 10.530276 5.286223 4.482113 6.475345 2.058679 3.798761 4.466443 4.612908 5.741581 4.975009 6.023404 6.146526 3.304086 6.515038 7.811928 6.389628 8.872701 7.650776 1.098286 8.779272 5.616895 3.967063 5.959243 6.608328 5.504032 4.224314 5.470063 7.068291 6.619204 6.988237 8.116861 5.524121 9.883668 7.878306 1.815379 1.820124 0.000000 0.4611900 0.1125173 0.1088900 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= 241 241 241 241 241 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12403 NPrTT= 61530 LenC2= 11284 LenP2D= 35461. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 8.58D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 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= 239 240 240 240 240 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1253.96300371004 -1253.84894025753 0.114063452510 -1254.44594177471 -0.597001517187 -1254.51419073737 -0.068248962655 -1254.62725689900 -0.113066161632 -1254.64545106488 -0.018194165876 -1254.64808732064 -0.002636255762 -1254.64833842972 -0.000251109085 -1254.64836889295 -0.000030463227 -1254.64837051370 -0.000001620750 -1254.64837128823 -0.000000774529 -1254.64837134117 -0.000000052940 -1254.64837134557 -0.000000004395 -1254.64837134580 -0.000000000237 -1254.64837134581 -0.000000000009 -1254.64837134579 0.000000000021 -1254.64837135 16 1.242929959026e+03 -6.647149472113e+03 2.295821935116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=446919438. IVT= 198687 IEndB= 198687 NGot= 939524096 MDV= 499867929 LenX= 499867929 LenY= 499808439 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.07156476e-01 4.19351974e-01 1.55675382e+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 35 16 8 8 8 8 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 0.021714403 0.000990495 0.010917115 0.034663351 0.006078238 0.080294284 -0.016534017 0.134377823 -0.088333530 -0.014618857 -0.146964636 -0.071635400 -0.007953173 0.000798375 -0.007364844 0.023543308 0.014199782 0.035292652 -0.042689050 -0.001140049 0.044799841 -0.008218704 -0.010418952 -0.018433919 0.003900500 -0.008578278 0.003827617 0.000018383 0.002041881 0.002781781 -0.003201953 0.002151232 0.002113626 -0.004244868 -0.002533618 0.003272761 -0.017375726 -0.016510672 -0.020509415 0.011891906 -0.000779596 0.013281457 0.005293039 -0.015367564 0.004092462 0.005062612 0.015768801 0.001752513 0.005810959 -0.013942916 0.002786352 0.004936766 0.013971213 0.000810029 -0.000759473 0.023645625 0.005645979 -0.008809186 -0.000334954 -0.004624014 0.002828211 -0.007779567 -0.002798429 0.004956720 0.005425642 0.000986331 0.006107757 0.004874311 0.000397632 -0.000925620 -0.003143035 -0.007939807 -0.004837047 0.001036047 -0.004731902 -0.000392839 0.006923118 0.004270076 0.000795738 0.005685871 0.004689432 0.003233088 -0.005013364 0.003415832 -0.005371086 -0.001300401 0.004755416 -0.000738129 -0.006585396 -0.004456590 -0.004583905 -0.003993040 -0.004010510 -0.004427136 0.003216139 -0.004317184 0.003559772 -0.003323336 0.001706990 0.003243214 0.003541424 0.001489145 0.006098343 0.002592892 0.003432199 0.001516586 0.000931550 0.007584941 -0.003493887 -0.000541084 -0.005240919 0.146964636 0.025454103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1254.72910272796 -1254.72913570072 -0.000032972761 -1254.72913450308 0.000001197635 -1254.72913583555 -0.000001332470 -1254.72913598009 -0.000000144536 -1254.72913600953 -0.000000029444 -1254.72913601775 -0.000000008221 -1254.72913601796 -0.000000000208 -1254.72913601806 -0.000000000100 -1254.72913601804 0.000000000020 -1254.72913602 10 1.240651641438e+03 -6.470149462228e+03 2.209233490218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=446919438. IVT= 198687 IEndB= 198687 NGot= 939524096 MDV= 499867929 LenX= 499867929 LenY= 499808439 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.277716 -18.824428 -18.776555 -18.763922 -18.761144 -10.045732 -9.987426 -9.977957 -9.966904 -9.959249 -9.946797 -9.946672 -9.945705 -9.944757 -9.919787 -9.911374 -9.910080 -9.907142 -9.904126 -7.870281 -5.890568 -5.888543 -5.886387 -1.026040 -0.959545 -0.946014 -0.872697 -0.826797 -0.787992 -0.772539 -0.716648 -0.715876 -0.704867 -0.690207 -0.668002 -0.630031 -0.589327 -0.585878 -0.569315 -0.554483 -0.532945 -0.501820 -0.493070 -0.466363 -0.450255 -0.449486 -0.435271 -0.429604 -0.428553 -0.416969 -0.413874 -0.412189 -0.400669 -0.394644 -0.390122 -0.380447 -0.369406 -0.362194 -0.357311 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0.651545 0.677223 0.688561 0.705733 0.717002 0.723702 0.734892 0.765995 0.775885 0.786580 0.805648 0.825139 0.826351 0.837063 0.849172 0.853996 0.877383 0.887132 0.896490 0.902799 0.929376 0.960586 0.975018 0.982361 0.986389 1.009163 1.018174 1.031057 1.042547 1.056925 1.063710 1.089383 1.092097 1.101318 1.126952 1.152461 1.160032 1.169625 1.188947 1.193401 1.224821 1.227035 1.247890 1.340118 1.358160 1.404344 1.425394 1.437298 1.474290 1.557986 1.689922 1.801687 5.110551 5.197898 5.207485 7.297618 7.580226 22.260049 22.393144 22.477701 22.501052 22.511076 22.536321 22.594192 22.602978 22.614716 22.655396 22.663610 22.668631 22.677581 22.745058 41.427771 41.451105 41.503116 41.573036 191.711715 121.097731 29.115436 29.116668 29.119066 29.119192 15.956138 15.957566 15.957044 15.953277 15.958221 15.954186 15.954839 15.954969 15.954891 15.956450 15.958024 15.956356 15.958126 15.958279 18.405166 17.466603 17.472566 17.476461 2.485540 2.594885 2.818766 2.847752 1.426307 1.410550 0.979682 1.628501 1.592730 1.514409 1.423064 1.652643 2.358673 1.502895 1.585622 1.420767 1.656929 1.409920 1.632012 1.406669 1.204492 1.388014 1.431158 1.573420 1.487544 1.560218 1.580741 1.187169 1.272958 1.415461 1.648511 2.002333 1.275648 1.217996 1.311977 1.561080 1.256650 1.339101 1.402702 1.366932 1.174741 2.082270 1.145215 1.208455 1.182441 1.361434 2.237727 0.784299 1.200878 2.031002 2.051523 1.658815 2.238855 2.247777 2.110713 2.562244 1.878822 1.419870 1.450219 2.674993 2.620486 2.650342 2.607476 1.992635 0.322132 0.429026 0.418956 1.549818 1.351866 1.185167 1.184843 1.147717 1.201805 1.295395 1.344904 1.488849 1.238628 1.329448 1.309684 1.283346 1.419623 1.275880 1.474919 1.445864 1.410292 1.347016 1.443103 1.162788 1.169189 1.344010 1.281356 1.152729 1.461568 1.346729 1.706070 1.257277 1.394394 1.412228 1.742326 1.780006 1.400660 1.337964 1.645043 1.502418 1.681767 1.492507 1.515192 1.500414 1.436882 1.669846 1.613507 1.518328 1.550906 1.550652 1.893964 1.686228 2.143304 2.285876 1.738277 1.843280 1.722192 2.252364 2.315199 2.470140 2.098749 1.917228 1.905616 1.454145 2.188074 1.786741 2.931043 2.279309 2.156392 2.306524 1.942021 2.055291 1.933499 2.215668 3.155190 2.590154 2.555422 2.268431 2.493316 1.957955 2.156832 1.834461 2.510680 2.470947 2.363683 2.381997 2.260412 2.394726 2.742041 2.686728 2.722245 2.509686 2.653083 2.756331 2.799106 2.813453 2.801397 2.888108 2.887544 2.845552 2.951762 2.999102 3.051835 2.954050 3.048944 3.046365 3.062044 2.913145 2.832686 2.857232 2.779245 2.843146 2.880411 2.711578 2.701284 2.900848 2.712215 2.882004 2.749093 2.752877 2.798951 2.869502 3.089291 2.794376 2.991851 3.969490 3.370749 2.959870 3.417317 4.748069 5.169424 5.460796 13.887812 13.878540 13.796962 14.398125 18.742399 57.400904 57.413040 57.405278 57.393839 57.404982 57.407508 57.404206 57.405632 57.404748 57.370844 57.382888 57.390264 57.391649 57.383492 105.856057 105.852307 105.847068 105.837108 495.465566 1.240651641438D+03 PT8055.500S 2017-06-17T21:24:19.000+02:00 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 Br S O O O O 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 0.054835 1.004389 -0.555624 -0.563122 -0.211427 -0.197893 -0.252540 -0.376927 -0.413603 -0.417593 -0.423725 -0.398747 0.231955 -0.050464 -0.233599 -0.222783 -0.165777 -0.154777 -0.524585 -0.248918 0.242466 0.273357 0.254738 0.248543 0.213820 0.217411 0.227743 0.210626 0.213061 0.202245 0.291884 0.282848 0.259447 0.258317 0.238547 0.240035 0.245837 0.00000 -10.04573 -9.98743 -9.97796 -9.96690 -9.95925 -9.94680 -9.94667 -9.94570 -9.94476 -9.91979 -9.91137 -9.91008 -9.90714 -9.90413 -7.87028 -5.89057 -5.88854 -5.88639 -1.02604 -0.95954 -0.94601 -0.87270 -0.82680 -0.78799 -0.77254 -0.71665 -0.71588 -0.70487 -0.69021 -0.66800 -0.63003 -0.58933 -0.58588 -0.56931 -0.55448 -0.53295 -0.50182 -0.49307 -0.46636 -0.45026 -0.44949 -0.43527 -0.42960 -0.42855 -0.41697 -0.41387 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0.71700 0.72370 0.73489 0.76599 0.77588 0.78658 0.80565 0.82514 0.82635 0.83706 0.84917 0.85400 0.87738 0.88713 0.89649 0.90280 0.92938 0.96059 0.97502 0.98236 0.98639 1.00916 1.01817 1.03106 1.04255 1.05692 1.06371 1.08938 1.09210 1.10132 1.12695 1.15246 1.16003 1.16963 1.18895 1.19340 1.22482 1.22703 1.24789 1.34012 1.35816 1.40434 1.42539 1.43730 1.47429 1.55799 1.68992 1.80169 5.11055 5.19790 5.20749 7.29762 7.58023 22.26005 22.39314 22.47770 22.50105 22.51108 22.53632 22.59419 22.60298 22.61472 22.65540 22.66361 22.66863 22.67758 22.74506 41.42777 41.45110 41.50312 41.57304 191.71171 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 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 -88.27772 -18.82443 -18.77655 -18.76392 -18.76114 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0.84012 0.04060 -0.03333 0.15053 1.17439 0.81404 0.75721 0.53994 0.88472 0.92213 0.80487 0.05453 0.10573 0.19711 1.17440 0.81402 0.75999 0.53506 0.87887 0.94726 0.78149 0.00843 0.17153 0.12809 1.17439 0.81409 0.75639 0.52544 0.88117 0.93051 0.80034 0.01603 0.13818 0.13315 1.17439 0.81408 0.75696 0.52750 0.88580 0.91202 0.81441 0.03675 0.04812 0.20189 1.17437 0.81430 0.75271 0.67867 0.98793 0.66792 0.97297 0.20858 0.06244 0.18143 1.17456 0.81401 0.75242 0.66327 0.77152 0.93420 0.80958 0.04030 0.05366 0.19846 0.50561 0.23919 0.50954 0.23827 0.50919 0.23442 0.51009 0.26116 0.51366 0.27297 0.51300 0.26651 0.51289 0.26939 0.51358 0.27222 0.51407 0.27376 0.51271 0.29015 0.50479 0.19603 0.50571 0.20721 0.51065 0.22708 0.51044 0.22662 0.50822 0.23559 0.50913 0.24903 0.51264 0.24987 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 Br S O O O O 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 0.037644 0.858104 -0.529355 -0.542961 -0.247246 -0.242171 -0.082150 -0.411951 -0.432419 -0.409382 -0.407442 -0.394664 0.238262 -0.040188 -0.254662 -0.199133 -0.169688 -0.171905 -0.501324 -0.211973 0.255199 0.252185 0.256392 0.228755 0.213374 0.220488 0.217726 0.214199 0.212171 0.197139 0.299176 0.287081 0.262267 0.262939 0.256198 0.241834 0.237482 0.00000 -8.58024890e-01 -1.66665981e-01 1.55660856e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1809 -0.4236 3.9565 4.5376 -125.6167 -122.1463 -152.2380 -3.9530 -3.5090 1.0734 7.7169 11.1874 -18.9043 -3.9530 -3.5090 1.0734 -184.1007 61.8881 21.4782 -59.1497 21.5965 0.5034 -51.3204 3.1986 5.9776 9.4471 -7321.5344 -1639.3786 -1414.3256 442.9207 -142.4011 283.3081 109.1473 -208.7446 70.1712 -1386.5372 -1426.8559 -577.5350 58.4899 -80.3901 152.4239 0 -1254.729136 5.969E-9 3.701E-5 5.7373452,8.3175464,-14.0548916,-2.9389795,-2.6088341,0.7980792 C01 [X(C14H17Br1O4S1)] -0.8580249 -0.166666 1.5566086 @ -0.000021826 -0.000005177 0.000010281 0.000041500 -0.000125418 0.000234348 0.000007413 0.000167315 -0.000041773 0.000005711 -0.000090858 -0.000046628 0.000065080 -0.000004099 0.000031743 -0.000005074 0.000002119 -0.000008112 0.000065971 -0.000005205 -0.000027506 0.000016766 0.000005350 -0.000008312 -0.000004543 0.000022812 -0.000013774 0.000003665 0.000004257 -0.000023505 -0.000006515 0.000003125 -0.000010876 -0.000005845 0.000000647 -0.000008345 -0.000059654 0.000021042 -0.000031539 -0.000096028 -0.000012618 -0.000076552 -0.000002805 0.000006835 0.000014956 0.000030697 0.000004369 0.000016225 0.000000896 0.000001025 0.000019086 -0.000019439 -0.000001570 -0.000003563 -0.000006142 -0.000018028 -0.000010358 0.000011319 -0.000006024 0.000003948 -0.000014291 0.000001181 0.000000576 0.000001115 -0.000007851 -0.000009016 -0.000007039 -0.000001750 -0.000002016 -0.000007343 -0.000002969 0.000003171 0.000007183 0.000005774 0.000001693 0.000003349 -0.000001943 -0.000009202 -0.000000703 0.000006385 -0.000004166 -0.000009472 0.000012271 -0.000002313 -0.000004222 0.000006221 -0.000003743 -0.000003988 0.000014497 0.000001724 0.000003002 -0.000000841 0.000014293 0.000017325 -0.000002487 0.000006216 -0.000006878 -0.000001670 0.000012520 -0.000004489 -0.000008292 0.000009931 -0.000011145 0.000002196 -0.000019914 0.000003892 0.000001624 -0.000014034 0.000012556 0.000007752 -0.000005462 344.1163999999998 AuxInfo=1/0/N:19,12,10,11,17,18,15,16,8,9,20,14,13,7,1,6,3,4,5,2/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:37BrSO1O1OO1CCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s7;s8;s9;s10s11;s5s6s7;s2;s14;s14;s15;s16;s5;s1s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000086465 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H17BrO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.1163999999998 0 1 AuxInfo=1/0/N:19,12,10,11,17,18,15,16,8,9,20,14,13,7,1,6,3,4,5,2/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:37BrSO1O1OO1CCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s7;s8;s9;s10s11;s5s6s7;s2;s14;s14;s15;s16;s5;s1s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29749.inp" -scrdir="/scratch/" chk=000086465-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 000086465 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 79 32 16 16 16 16 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 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 3 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 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| 0.000595 0.000112 0.081455 0.027976 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.755816e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1765.5352074164 243 555 243 78 78 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 37 37 37 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 0 344.1163999999998 AuxInfo=1/0/N:19,12,10,11,17,18,15,16,8,9,20,14,13,7,1,6,3,4,5,2/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:37BrSO1O1OO1CCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s7;s8;s9;s10s11;s5s6s7;s2;s14;s14;s15;s16;s5;s1s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.613299 0.000000 7.261833 1.636229 0.000000 7.211720 1.639876 2.855215 0.000000 9.012188 3.525152 3.244264 4.712430 0.000000 7.094847 3.398783 3.532237 4.895360 2.326814 0.000000 7.579181 2.116672 3.059856 3.003085 2.410311 2.457454 0.000000 8.908827 2.885213 3.691809 3.101646 2.775415 3.778433 1.526695 0.000000 6.930207 2.933170 4.225176 3.555005 3.710191 2.927322 1.529311 2.558484 0.000000 9.857334 4.339104 5.142778 4.534874 3.357216 4.346618 2.522323 1.555974 2.992533 0.000000 8.119044 4.369869 5.533260 4.858284 4.151975 3.622891 2.519434 2.990055 1.556596 2.550690 0.000000 9.390907 4.810751 5.933608 4.936870 4.385235 4.633528 2.950146 2.564769 2.563178 1.545973 1.545919 0.000000 7.772441 2.815405 3.022726 4.148577 1.383840 1.258122 1.517674 2.606517 2.544968 3.295583 3.237843 3.879813 0.000000 4.720646 1.894005 2.852905 2.823149 4.785514 3.657080 3.235638 4.417081 3.260778 5.651174 4.803731 5.688331 3.704051 0.000000 4.240225 2.831517 4.039849 3.023179 5.981313 4.850602 4.075003 5.076123 3.710444 6.227655 5.181086 6.017626 4.854483 1.404236 0.000000 4.241694 2.851020 3.186167 4.106157 4.914530 3.369054 3.908776 5.275099 3.971733 6.419718 5.399786 6.481547 3.838926 1.404988 2.475169 0.000000 2.917412 4.152418 5.183939 4.419181 7.102519 5.639622 5.280214 6.395270 4.709293 7.451847 6.073674 7.081478 5.895372 2.418350 1.413447 2.850605 0.000000 2.917774 4.164527 4.550802 5.218417 6.230281 4.429306 5.150883 6.552284 4.914421 7.610630 6.257776 7.476426 5.090673 2.416619 2.846956 1.413437 2.471646 0.000000 9.499064 4.610437 3.918373 5.955561 1.484227 2.738097 3.775707 4.257097 4.947015 4.718052 5.336417 5.701893 2.429147 5.634686 6.950098 5.418522 7.938603 6.639532 0.000000 1.959440 4.654065 5.367708 5.321289 7.183936 5.439850 5.704398 7.008250 5.205927 8.042875 6.537186 7.720940 5.968806 2.761207 2.433784 2.436015 1.412165 1.412328 7.781697 0.000000 8.812888 2.870222 3.939400 2.485328 3.793553 4.586513 2.148363 1.107624 2.816904 2.193271 3.393901 2.845421 3.497821 4.363809 4.752792 5.451070 6.111611 6.666772 5.266778 6.922777 0.000000 9.478960 3.076251 3.395586 3.363976 2.433418 4.030574 2.177279 1.102198 3.510198 2.196943 3.984955 3.519389 2.778090 4.835548 5.647315 5.593434 7.000131 6.955422 3.815519 7.540143 1.787014 0.000000 6.057820 3.152392 4.322193 4.056279 4.021868 2.556220 2.178857 3.509679 1.103498 3.988395 2.195813 3.517900 2.675210 2.885383 3.399094 3.291284 4.154733 4.063408 5.028318 4.417814 3.818857 4.339838 0.000000 6.764964 2.946814 4.480795 3.068107 4.550198 3.909197 2.163126 2.822143 1.108098 3.384248 2.181252 2.824464 3.463233 3.180765 3.231721 4.191498 4.281388 5.041523 5.863886 5.055895 2.627632 3.826903 1.797178 0.000000 10.792216 5.045809 5.791162 4.967777 4.117854 5.390651 3.470703 2.175843 3.985348 1.106044 3.513258 2.194405 4.276731 6.497346 6.997112 7.357799 8.270940 8.575833 5.435868 8.958008 2.492664 2.522241 5.027432 4.191192 0.000000 10.200453 4.769365 5.311186 5.264960 2.862360 4.031563 2.819685 2.188372 3.425346 1.107843 2.848674 2.186816 3.050739 6.052099 6.805882 6.609377 7.982647 7.813691 4.029755 8.406126 3.101606 2.497615 4.242877 4.084575 1.778831 0.000000 8.421318 4.788247 5.699277 5.552873 3.796366 3.174574 2.805345 3.408926 2.188216 2.841695 1.108171 2.186122 2.971603 5.211682 5.797371 5.552352 6.627947 6.411663 4.765013 6.881660 4.080759 4.224188 2.497816 3.093410 3.859195 2.692392 0.000000 7.947326 5.098839 6.382340 5.476239 5.210351 4.380070 3.471768 3.989955 2.179074 3.515199 1.106176 2.196722 4.200666 5.211103 5.353732 5.795949 6.055003 6.445276 6.335477 6.543352 4.213168 5.029596 2.519792 2.486277 4.362107 3.862780 1.778092 0.000000 10.243848 5.889672 6.945874 6.034795 5.054303 5.340577 3.950273 3.523396 3.521440 2.188090 2.186132 1.106639 4.668485 6.728333 7.049701 7.447005 8.048912 8.395736 6.249158 8.647038 3.858148 4.359250 4.356673 3.834439 2.550187 2.498544 2.500352 2.545025 0.000000 9.346249 4.886190 6.182459 4.659361 5.148389 5.359583 3.372341 2.850466 2.843877 2.181257 2.180868 1.109247 4.580703 5.719108 5.810422 6.695095 6.880447 7.638676 6.546986 7.698529 2.683462 3.856466 3.850226 2.654357 2.495130 3.096839 3.096740 2.502218 1.780244 0.000000 5.111675 2.923941 4.314432 2.510682 6.216972 5.407470 4.121966 4.828197 3.758116 5.969854 5.150272 5.745108 5.178620 2.172092 1.095001 3.455741 2.194363 3.941176 7.342232 3.439331 4.283150 5.439880 3.746037 3.009721 6.609248 6.696565 5.926950 5.313526 6.790811 5.356765 0.000000 5.104137 2.971756 2.813967 4.469826 4.278157 2.798983 3.832096 5.195441 4.196143 6.318596 5.523049 6.568263 3.366444 2.180197 3.460175 1.093316 3.943719 2.186431 4.550764 3.435604 5.562062 5.351539 3.563474 4.641140 7.267922 6.342288 5.490442 6.063078 7.493379 6.934406 4.347368 0.000000 3.019113 5.011761 6.134971 4.995090 8.059988 6.636782 6.095315 7.098565 5.392695 8.096018 6.659652 7.602835 6.844995 3.416897 2.180920 3.943770 1.093264 3.459264 8.963454 2.182857 6.690124 7.763041 4.914082 4.803227 8.856243 8.713963 7.310891 6.507180 8.539947 7.269415 2.539100 5.036871 0.000000 3.019513 5.029587 5.175642 6.208017 6.665834 4.746094 5.894455 7.344710 5.702370 8.349264 6.948821 8.238486 5.588944 3.414697 3.940050 2.179087 3.459123 1.093142 6.850510 2.182847 7.565884 7.690656 4.772851 5.960409 9.350817 8.436228 6.957214 7.132093 9.105077 8.496532 5.034261 2.525295 4.357802 0.000000 8.963743 4.418079 3.445962 5.872254 2.119437 2.793727 4.077738 4.751967 5.249999 5.473204 5.899458 6.405131 2.733031 5.269928 6.649584 4.879107 7.560640 6.063464 1.102348 7.288416 5.652343 4.294401 5.181205 6.103253 6.222694 4.922254 5.406197 6.854456 7.059432 7.166215 7.143564 3.907949 8.621550 6.193314 0.000000 9.556050 5.253080 4.750172 6.655019 2.134074 2.649713 4.153446 4.778715 5.060880 4.981474 5.239863 5.757990 2.703994 6.038449 7.326376 5.693668 8.204261 6.786327 1.102614 7.946634 5.835481 4.530093 5.017877 6.082886 5.780142 4.166410 4.478811 6.153060 6.172697 6.703524 7.788316 4.831661 9.225630 6.899077 1.803820 0.000000 10.530276 5.286222 4.482113 6.475345 2.058678 3.798761 4.466443 4.612907 5.741581 4.975009 6.023403 6.146525 3.304086 6.515038 7.811928 6.389628 8.872701 7.650776 1.098286 8.779272 5.616894 3.967062 5.959243 6.608327 5.504031 4.224314 5.470063 7.068292 6.619204 6.988236 8.116860 5.524121 9.883668 7.878306 1.815379 1.820124 0.000000 C14H17BrO4S 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 0 344.1163999999998 AuxInfo=1/0/N:19,12,10,11,17,18,15,16,8,9,20,14,13,7,1,6,3,4,5,2/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:37BrSO1O1OO1CCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s7;s8;s9;s10s11;s5s6s7;s2;s14;s14;s15;s16;s5;s1s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4611900 0.1125173 0.1088900 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= 12403 NPrTT= 61530 LenC2= 11284 LenP2D= 35461. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 8.58D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 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= 238 238 238 239 239 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1254.01379924236 -1253.46063026666 0.553168975691 -1254.27037634015 -0.809746073490 -1254.02268257494 0.247693765214 -1254.68001482411 -0.657332249165 -1254.68125320272 -0.001238378616 -1254.71813128823 -0.036878085506 -1254.72759653313 -0.009465244899 -1254.72880884519 -0.001212312066 -1254.72891463097 -0.000105785773 -1254.72894318027 -0.000028549300 -1254.72894447859 -0.000001298322 -1254.72894459120 -0.000000112613 -1254.72894460650 -0.000000015295 -1254.72894460851 -0.000000002011 -1254.72894460878 -0.000000000270 -1254.72894460878 -0.000000000001 -1254.72894460878 0.000000000002 -1254.72894461 18 1.240652393972e+03 -6.470150475266e+03 2.209233929269e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=446919838. IVT= 199087 IEndB= 199087 NGot= 939524096 MDV= 499867529 LenX= 499867529 LenY= 499808039 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523479 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=446731931. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 4.93D+02 1.24D+01. AX will form 114 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.83D+02 4.26D+00. 111 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.01D+00 1.64D-01. 111 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 8.18D-04 5.60D-03. 83 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.56D-07 8.81D-05. 13 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.43D-11 5.21D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 4.00D-15 7.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 546 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.137 5.491 182.997 9.174 -11.023 159.950 468.465 23.047 398.406 31.677 -53.795 360.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3732.200S 2017-06-17T21:40:10.000+02:00 -88.27771 -18.82442 -18.77655 -18.76392 -18.76113 -10.04572 -9.98742 -9.97795 -9.96689 -9.95925 -9.94679 -9.94666 -9.94570 -9.94474 -9.91978 -9.91137 -9.91008 -9.90714 -9.90412 -7.87027 -5.89056 -5.88854 -5.88638 -1.02604 -0.95954 -0.94601 -0.87269 -0.82679 -0.78798 -0.77255 -0.71664 -0.71587 -0.70487 -0.69021 -0.66800 -0.63003 -0.58932 -0.58588 -0.56932 -0.55448 -0.53294 -0.50182 -0.49306 -0.46634 -0.45025 -0.44948 -0.43527 -0.42960 -0.42855 -0.41697 -0.41387 -0.41219 -0.40067 -0.39464 -0.39012 -0.38044 -0.36940 -0.36220 -0.35731 -0.35211 -0.34816 -0.34480 -0.34413 -0.31915 -0.31749 -0.30274 -0.29766 -0.29290 -0.28308 -0.27289 -0.26932 -0.26338 -0.24860 -0.24587 -0.24062 -0.23854 -0.23566 -0.22613 -0.11660 -0.08540 -0.07298 -0.06113 -0.04265 -0.01811 -0.00940 0.01719 0.03013 0.03663 0.04429 0.04934 0.06917 0.07911 0.08936 0.09678 0.09895 0.10126 0.10492 0.11706 0.12670 0.13673 0.13903 0.14249 0.14866 0.15909 0.16175 0.16285 0.16627 0.17356 0.17623 0.17982 0.18775 0.19028 0.19422 0.20009 0.20430 0.21231 0.21972 0.22195 0.23337 0.24393 0.25399 0.25540 0.27045 0.27512 0.27896 0.28964 0.29737 0.29983 0.31002 0.31298 0.31751 0.32350 0.32468 0.33107 0.35024 0.35126 0.35975 0.36486 0.36775 0.37659 0.38232 0.39075 0.39223 0.40245 0.40644 0.41746 0.42512 0.43128 0.44180 0.44528 0.45113 0.45694 0.46267 0.47613 0.48042 0.48969 0.50971 0.51586 0.53147 0.54655 0.56165 0.57728 0.58184 0.59319 0.60485 0.61773 0.64294 0.65156 0.67720 0.68855 0.70575 0.71698 0.72373 0.73490 0.76602 0.77590 0.78659 0.80566 0.82517 0.82636 0.83707 0.84917 0.85401 0.87739 0.88715 0.89653 0.90280 0.92939 0.96058 0.97504 0.98237 0.98640 1.00916 1.01820 1.03109 1.04256 1.05695 1.06372 1.08939 1.09212 1.10133 1.12697 1.15252 1.16001 1.16965 1.18896 1.19340 1.22483 1.22702 1.24789 1.34012 1.35816 1.40433 1.42541 1.43733 1.47429 1.55799 1.68998 1.80170 5.11055 5.19788 5.20749 7.29761 7.58021 22.26006 22.39316 22.47771 22.50106 22.51108 22.53633 22.59420 22.60298 22.61473 22.65540 22.66362 22.66864 22.67758 22.74507 41.42778 41.45111 41.50312 41.57304 191.71172 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 Br S O O O O 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 0.037602 0.857955 -0.529372 -0.542964 -0.247342 -0.242286 -0.081467 -0.412570 -0.432533 -0.409230 -0.407669 -0.394481 0.238474 -0.039975 -0.254702 -0.199178 -0.169678 -0.171872 -0.501289 -0.211993 0.255301 0.252288 0.256411 0.228707 0.213353 0.220430 0.217751 0.214249 0.212116 0.197067 0.299179 0.287055 0.262254 0.262929 0.256186 0.241828 0.237464 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 Br S O O O O C C C C C C C C C C C C C C 0.037602 0.857955 -0.529372 -0.542964 -0.247342 -0.242286 -0.081467 0.095020 0.052584 0.024553 0.024331 0.014703 0.238474 -0.039975 0.044477 0.087877 0.092576 0.091056 0.234188 -0.211993 0.00000 6.38887762e-01 -6.12431868e-01 -1.55074634e+00 2.93137487e+02 5.49118332e+00 1.82996765e+02 9.17353344e+00 -1.10230146e+01 1.59949738e+02 -15.3085 -11.5563 -0.0008 0.0007 0.0007 1.4791 14.3225 26.1372 39.1046 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 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 12.2421 25.8148 39.0218 42.5453 77.4522 80.0562 94.2132 104.2288 113.5005 127.3002 151.4160 181.3849 185.3694 192.0119 212.1095 235.2540 238.1310 268.7701 275.0855 321.3368 333.9462 358.7881 368.5208 393.5542 406.2828 407.6436 456.3679 473.2289 493.3162 513.5017 563.8787 579.7475 610.5114 684.3859 703.5887 734.0675 760.7268 789.0156 792.3990 822.4811 826.8886 838.1999 855.4427 888.6262 905.6746 919.3768 933.5236 958.6321 969.9514 975.5829 978.9654 995.1001 1039.4057 1043.8027 1054.0390 1091.8849 1096.5799 1105.6113 1111.7290 1122.3595 1134.5923 1154.9500 1178.9383 1190.8283 1234.6245 1243.5729 1279.2316 1283.4740 1306.7671 1308.6897 1318.9205 1332.9889 1344.0874 1360.6163 1372.8562 1375.1444 1419.3831 1445.3423 1448.3212 1452.0484 1459.2615 1464.2121 1464.9062 1472.9878 1478.8775 1560.7945 1587.6153 1595.4134 2974.9393 2983.9846 2987.4543 2989.7600 2999.3782 3009.3550 3037.7975 3046.7617 3055.0031 3075.8539 3087.9572 3115.5338 3152.3701 3157.3913 3167.4233 3176.6053 3184.3418 5.1949 6.8578 4.3187 4.5625 2.6691 3.3624 6.9294 1.6906 5.3961 2.8973 4.7774 13.0575 6.1799 5.6501 9.2706 3.3499 4.0607 3.7099 3.4044 3.8208 10.2236 6.1697 2.0210 6.1492 2.9116 4.0846 3.2375 5.3644 3.1677 3.7064 3.4274 3.3592 7.0919 7.1731 3.9952 4.4631 5.9330 1.4268 12.4985 2.9782 1.3708 1.3407 1.5896 3.3860 2.7843 15.7611 1.3899 1.3543 3.2413 2.3662 2.2357 2.3178 2.2045 6.1028 1.8830 1.2528 2.0317 1.3510 1.2930 1.8708 1.7630 1.5660 1.1398 2.3675 1.9956 1.3043 1.3187 1.2338 1.5578 1.4691 1.2601 1.3855 1.4840 1.4789 2.8400 10.4906 1.2029 2.0162 1.1154 1.0511 1.0525 1.0859 1.0883 1.0833 1.0929 6.0801 8.1950 9.0292 1.0630 1.0634 1.0626 1.0614 1.0643 1.0292 1.0966 1.1009 1.1024 1.1001 1.0983 1.1050 1.0897 1.1051 1.0891 1.0961 1.0978 0.0005 0.0027 0.0039 0.0049 0.0094 0.0127 0.0362 0.0108 0.0410 0.0277 0.0645 0.2531 0.1251 0.1227 0.2457 0.1092 0.1357 0.1579 0.1518 0.2324 0.6717 0.4679 0.1617 0.5611 0.2832 0.3999 0.3973 0.7078 0.4542 0.5758 0.6421 0.6652 1.5574 1.9795 1.1653 1.4170 2.0229 0.5233 4.6238 1.1870 0.5522 0.5550 0.6854 1.5753 1.3456 7.8492 0.7137 0.7333 1.7967 1.3269 1.2624 1.3522 1.4032 3.9175 1.2326 0.8800 1.4394 0.9730 0.9415 1.3885 1.3372 1.2308 0.9334 1.9780 1.7923 1.1884 1.2715 1.1975 1.5673 1.4824 1.2915 1.4504 1.5795 1.6131 3.1536 11.6882 1.4278 2.4816 1.3785 1.3057 1.3205 1.3717 1.3760 1.3849 1.4083 8.7267 12.1700 13.5408 5.5429 5.5786 5.5878 5.5896 5.6411 5.4914 5.9622 6.0209 6.0620 6.1322 6.1703 6.3195 6.3804 6.4910 6.4377 6.5168 6.5584 0.9315 0.4538 2.0828 2.0494 0.0568 1.2550 1.9976 0.9867 1.3172 0.7353 2.9095 4.5179 4.0055 8.0199 0.0101 5.4735 6.7242 4.2388 2.5146 28.0162 24.8083 0.0716 0.0694 11.3086 0.1017 8.2115 17.8335 23.9205 3.9636 101.0267 0.5053 1.3126 0.7241 46.2008 5.4203 1.5354 7.0217 0.8959 87.3978 0.5155 15.7750 29.1247 3.2110 3.2877 0.2055 59.5248 8.7794 0.3472 8.8074 30.9861 36.9454 47.3086 11.5202 76.9543 7.6083 0.0333 0.5849 6.7007 9.3554 122.2954 43.6989 51.8388 16.6911 112.1947 1.9767 12.3398 1.9376 1.3020 53.2515 22.0658 11.7554 1.5322 1.7434 10.7615 23.2774 0.6471 19.3170 43.7779 24.2437 20.4897 9.3946 5.2964 11.1316 40.7218 1.8989 43.5563 2.5078 116.3683 34.1201 23.0547 39.5115 4.5060 1.1411 28.6872 56.7716 31.0663 48.3751 8.9800 7.1948 17.0554 4.3143 14.3742 1.6347 2.2006 3.8340 35 16 8 8 8 8 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 -0.02 0.08 0.01 -0.01 -0.07 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