Gaussian 09 GINC-KIMIK2031 CBGUSER 000229703 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.0418999999998 0 1 AuxInfo=1/0/N:14,12,10,8,6,4,5,7,9,11,13,16,15,1,3,2/CRV:13.3,15.1/rA:41BrOO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s2s11;s12;s2s3;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20854.inp" -scrdir="/scratch/" chk=000229703.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 000229703 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 16 13 15 15 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 35 36 37 38 39 16 40 41 1.9436 1.4647 1.3724 1.205 1.5347 1.5347 1.1073 1.1071 1.5346 1.1071 1.1072 1.5347 1.1071 1.1071 1.5348 1.1077 1.1073 1.5345 1.1071 1.1071 1.5325 1.1075 1.108 1.5352 1.1069 1.1069 1.5245 1.1106 1.1088 1.5271 1.1076 1.1076 1.1036 1.1048 1.0957 1.0959 1.0959 1.5036 1.1099 1.109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 2 2 2 11 11 35 12 12 12 37 37 38 2 2 3 1 1 1 15 15 40 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 11 35 36 35 36 36 37 38 39 38 39 39 3 16 16 15 40 41 40 41 41 118.0149 111.4279 109.8753 109.9024 109.8499 109.8611 105.7691 111.3705 109.8378 109.8148 109.9431 109.9043 105.8209 111.4295 109.898 109.8843 109.8471 109.839 105.7885 111.3821 109.865 109.8932 109.8617 109.9374 105.748 111.4371 109.8725 109.8618 109.8706 109.8644 105.7793 111.1665 109.7686 109.7061 110.086 109.9389 106.0456 111.4908 109.9597 109.9679 109.773 109.778 105.7096 111.0173 110.356 110.5708 109.5818 109.6888 105.478 111.7195 109.855 109.8598 109.7035 109.707 105.8259 109.0037 108.8806 100.8682 112.9127 113.4788 110.9268 111.1854 111.6078 111.6132 107.4153 107.4217 107.3683 123.2665 108.0674 128.6439 109.2386 108.0943 108.344 111.97 110.6128 108.4816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 2 2 2 3 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 11 35 36 3 16 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 2 35 36 2 35 36 2 35 36 37 38 39 37 38 39 37 38 39 1 40 41 1 40 41 79.136 -44.435 -161.1814 4.172 -177.4125 179.9624 57.92 -58.0601 -58.0489 179.9087 63.9285 57.9408 -64.1015 179.9183 179.9869 -58.0112 58.0048 57.9836 179.9855 -63.9986 -57.9676 64.0342 -179.9498 179.9612 57.9954 -57.9577 -58.0573 179.9768 64.0238 58.0356 -63.9302 -179.8833 179.9996 57.9805 -57.9964 57.9683 -64.0508 179.9723 -57.992 179.9889 64.0119 179.8571 57.8177 -58.3317 -58.1752 179.7855 63.6361 57.8015 -64.2379 179.6128 179.9958 58.0041 -58.0005 -57.9841 -179.9757 64.0196 57.9933 -63.9983 179.997 179.4521 57.7498 -58.563 -58.693 179.6047 63.2918 57.7765 -63.9258 179.7613 -179.991 -58.006 58.0161 -57.8916 64.0935 -179.8845 57.8957 179.8808 -64.0972 169.697 -69.1625 58.1651 -68.1493 52.9912 -179.6811 47.1996 168.3401 -64.3323 179.9958 60.0774 -60.074 57.9237 -61.9947 177.8539 -57.9235 -177.842 62.0067 100.2697 -19.4331 -140.5603 -81.4266 158.8706 37.7434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 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 41 41 41 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= 10585 NPrTT= 51436 LenC2= 8116 LenP2D= 25312. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 1.18D-03 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00219 0.00301 0.00306 0.00308 0.00308 0.00310 0.00321 0.00327 0.00382 0.00408 0.00879 0.02513 0.03405 0.03407 0.03411 0.03414 0.03427 0.03458 0.03479 0.03529 0.03690 0.04375 0.04746 0.04768 0.04770 0.04770 0.04776 0.04783 0.04795 0.04811 0.04860 0.05163 0.05480 0.05558 0.05628 0.06093 0.07520 0.08126 0.08324 0.08392 0.08410 0.08427 0.08427 0.08440 0.08441 0.08443 0.11813 0.12020 0.12173 0.12253 0.12261 0.12278 0.12282 0.12287 0.12289 0.12295 0.13674 0.15462 0.15816 0.15977 0.16000 0.16011 0.16366 0.21382 0.21895 0.21904 0.21907 0.21909 0.21910 0.21924 0.21981 0.22324 0.22712 0.23977 0.24195 0.25109 0.27099 0.28949 0.28983 0.28994 0.28997 0.29003 0.29015 0.29145 0.29623 0.30020 0.31035 0.32031 0.32556 0.32658 0.32725 0.32738 0.32812 0.32852 0.32854 0.32858 0.32873 0.32890 0.32894 0.32900 0.32907 0.32909 0.32913 0.32913 0.32918 0.32926 0.32938 0.33182 0.33308 0.33690 0.34139 0.34178 0.35496 0.37487 0.51567 0.90434 RFO step: Lambda=-1.01530123D-08. 1 2 0.00069498 0.00000049 0.00000015 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.83126 2.83289 2.62520 2.36627 2.91988 2.92011 2.09780 2.09829 2.91965 2.09818 2.09822 2.92017 2.09821 2.09836 2.92030 2.09677 2.09764 2.92025 2.09847 2.09811 2.92330 2.09788 2.09748 2.92105 2.09847 2.09829 2.89759 2.09065 2.09208 2.91780 2.09625 2.09655 2.08869 2.08293 2.08943 2.09114 2.09108 2.86573 2.07456 2.07376 2.03196 1.97743 1.90732 1.90732 1.90750 1.90648 1.85371 1.97757 1.90636 1.90636 1.90721 1.90806 1.85422 1.97897 1.90680 1.90733 1.90654 1.90654 1.85346 1.97414 1.90933 1.90744 1.90635 1.90766 1.85514 1.97881 1.90688 1.90710 1.90646 1.90699 1.85341 1.96658 1.90560 1.90422 1.91289 1.91303 1.85835 1.97870 1.90833 1.90819 1.90558 1.90558 1.85327 1.94410 1.91495 1.91645 1.90752 1.90476 1.87470 1.97273 1.90504 1.90482 1.91214 1.91152 1.85378 1.93672 1.89266 1.80498 1.94357 1.95403 1.92643 1.94702 1.93736 1.93673 1.88118 1.88128 1.87744 2.17535 1.92364 2.18401 1.91771 1.84195 1.83979 1.95725 1.93040 1.97044 1.46186 -0.67808 -2.72337 0.06727 -3.09359 3.12670 0.99623 -1.02492 -1.02505 3.12767 1.10652 0.99656 -1.13390 3.12813 3.13772 -1.01458 1.00646 1.00638 3.13727 -1.12488 -1.01487 1.11602 3.13705 3.13275 1.00358 -1.02094 -1.02044 3.13357 1.10905 1.00214 -1.12704 3.13162 3.13483 1.00409 -1.01679 1.00380 -1.12694 3.13536 -1.01665 3.13580 1.11491 3.12043 0.99068 -1.03381 -1.03191 3.12152 1.09704 0.99106 -1.13869 3.12002 3.14089 1.01031 -1.01182 -1.01133 3.14128 1.11915 1.00926 -1.12132 3.13973 3.13212 1.01761 -1.03901 -1.02543 -3.13994 1.08661 1.00816 -1.10635 3.12020 3.14074 -1.00990 1.00914 -1.01034 1.12221 3.14125 1.00881 3.14136 -1.12279 3.05924 -1.11378 1.05233 -1.10509 1.00507 -3.11201 0.94037 3.05053 -1.06654 -3.13639 1.04844 -1.03834 1.01823 -1.08013 3.11628 -1.00855 -3.10691 1.08950 1.53870 -0.50401 -2.72050 -1.62227 2.61820 0.40171 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 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-0.00043 -0.00045 -0.00046 -0.00044 -0.00046 0.00017 0.00013 0.00015 0.00014 0.00010 0.00012 0.00014 0.00010 0.00012 -0.00034 -0.00040 -0.00033 -0.00036 -0.00042 -0.00035 -0.00031 -0.00037 -0.00030 -0.00004 -0.00005 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00033 -0.00024 -0.00039 -0.00024 -0.00015 -0.00030 0.00009 -0.00003 0.00000 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00016 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00011 0.00004 -0.00002 0.00005 -0.00001 0.00005 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00005 -0.00005 -0.00001 0.00001 -0.00006 0.00006 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00007 0.00003 0.00004 0.00003 -0.00008 -0.00005 0.00000 0.00004 0.00005 0.00020 0.00018 0.00014 0.00000 -0.00005 0.00053 0.00047 0.00049 0.00050 0.00044 0.00047 0.00050 0.00044 0.00047 0.00002 0.00006 0.00004 0.00004 0.00008 0.00006 0.00004 0.00009 0.00006 0.00032 0.00036 0.00034 0.00036 0.00041 0.00038 0.00034 0.00038 0.00036 0.00020 0.00018 0.00018 0.00016 0.00013 0.00014 0.00018 0.00015 0.00015 0.00042 0.00045 0.00046 0.00038 0.00042 0.00043 0.00038 0.00042 0.00043 -0.00012 -0.00010 -0.00009 -0.00009 -0.00007 -0.00006 -0.00010 -0.00008 -0.00007 -0.00072 -0.00073 -0.00081 -0.00072 -0.00074 -0.00082 -0.00073 -0.00075 -0.00083 0.00009 0.00006 0.00008 0.00007 0.00004 0.00007 0.00006 0.00003 0.00006 -0.00093 -0.00094 -0.00091 -0.00092 -0.00093 -0.00089 -0.00083 -0.00085 -0.00081 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00003 -0.00004 -0.00005 -0.00003 -0.00006 0.00001 -0.00008 -0.00012 -0.00004 -0.00014 3.83135 2.83285 2.62520 2.36631 2.91988 2.92011 2.09779 2.09829 2.91965 2.09817 2.09821 2.92017 2.09820 2.09835 2.92032 2.09675 2.09764 2.92024 2.09847 2.09811 2.92334 2.09787 2.09748 2.92105 2.09847 2.09828 2.89761 2.09062 2.09207 2.91781 2.09625 2.09655 2.08867 2.08294 2.08942 2.09112 2.09106 2.86557 2.07456 2.07375 2.03199 1.97742 1.90731 1.90733 1.90749 1.90650 1.85371 1.97760 1.90637 1.90635 1.90724 1.90802 1.85420 1.97898 1.90682 1.90731 1.90656 1.90653 1.85345 1.97411 1.90933 1.90747 1.90633 1.90767 1.85515 1.97881 1.90690 1.90709 1.90648 1.90697 1.85340 1.96662 1.90560 1.90420 1.91284 1.91306 1.85836 1.97869 1.90833 1.90820 1.90557 1.90560 1.85326 1.94399 1.91500 1.91644 1.90756 1.90475 1.87475 1.97272 1.90505 1.90484 1.91212 1.91153 1.85378 1.93677 1.89261 1.80497 1.94359 1.95397 1.92649 1.94701 1.93735 1.93671 1.88119 1.88130 1.87745 2.17528 1.92367 2.18406 1.91774 1.84187 1.83975 1.95725 1.93043 1.97049 1.46206 -0.67790 -2.72323 0.06728 -3.09364 3.12723 0.99670 -1.02443 -1.02454 3.12812 1.10699 0.99707 -1.13346 3.12859 3.13774 -1.01452 1.00649 1.00642 3.13735 -1.12483 -1.01482 1.11611 3.13712 3.13307 1.00394 -1.02061 -1.02007 3.13398 1.10943 1.00247 -1.12666 3.13198 3.13503 1.00427 -1.01661 1.00396 -1.12681 3.13550 -1.01648 3.13595 1.11507 3.12085 0.99113 -1.03335 -1.03153 3.12194 1.09747 0.99145 -1.13827 3.12044 3.14077 1.01021 -1.01192 -1.01142 3.14121 1.11908 1.00916 -1.12140 3.13966 3.13141 1.01688 -1.03983 -1.02615 -3.14068 1.08580 1.00743 -1.10710 3.11938 3.14083 -1.00984 1.00922 -1.01027 1.12225 3.14131 1.00887 3.14139 -1.12273 3.05832 -1.11472 1.05143 -1.10601 1.00414 -3.11290 0.93954 3.04969 -1.06735 -3.13645 1.04838 -1.03839 1.01818 -1.08017 3.11625 -1.00859 -3.10695 1.08947 1.53864 -0.50400 -2.72058 -1.62240 2.61815 0.40156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000005 0.002722 0.000695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.887086e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 16 13 15 15 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 35 36 37 38 39 16 40 41 2.0274 1.4991 1.3892 1.2522 1.5451 1.5453 1.1101 1.1104 1.545 1.1103 1.1103 1.5453 1.1103 1.1104 1.5454 1.1096 1.11 1.5453 1.1105 1.1103 1.5469 1.1102 1.1099 1.5458 1.1105 1.1104 1.5333 1.1063 1.1071 1.544 1.1093 1.1094 1.1053 1.1022 1.1057 1.1066 1.1066 1.5165 1.0978 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 2 2 2 11 11 35 12 12 12 37 37 38 2 2 3 1 1 1 15 15 40 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 11 35 36 35 36 36 37 38 39 38 39 39 3 16 16 15 40 41 40 41 41 116.423 113.2983 109.2811 109.2811 109.292 109.2335 106.2099 113.3063 109.2265 109.2265 109.275 109.324 106.239 113.3865 109.2519 109.2818 109.2369 109.2368 106.1956 113.1098 109.3968 109.288 109.2257 109.3008 106.2919 113.3773 109.2564 109.2687 109.2323 109.2624 106.1924 112.6765 109.1826 109.1039 109.6006 109.6085 106.4759 113.3709 109.3392 109.3313 109.1817 109.1817 106.1844 111.3886 109.7188 109.8047 109.2928 109.1346 107.4123 113.0291 109.1507 109.1383 109.5576 109.5222 106.2136 110.9656 108.4416 103.4177 111.3586 111.9577 110.3764 111.556 111.0027 110.9667 107.7837 107.7894 107.5696 124.6387 110.2166 125.1347 109.8768 105.5357 105.4124 112.1421 110.6037 112.8978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 13 13 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 2 2 2 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 13 13 13 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 11 35 36 3 16 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 2 35 36 2 35 36 2 35 36 37 38 39 37 38 39 37 38 39 1 40 41 1 40 83.7586 -38.8511 -156.0374 3.8543 -177.2498 179.1465 57.0798 -58.7238 -58.7308 179.2025 63.3989 57.0988 -64.9678 179.2285 179.7782 -58.1309 57.6657 57.6615 179.7523 -64.4511 -58.1476 63.9432 179.7398 179.4936 57.5007 -58.4958 -58.4667 179.5404 63.5439 57.4183 -64.5746 179.4289 179.6125 57.5304 -58.2577 57.5133 -64.5689 179.6431 -58.25 179.6679 63.8799 178.7872 56.7615 -59.2328 -59.1241 178.8502 62.8559 56.7838 -65.2419 178.7637 179.9596 57.8866 -57.9731 -57.9449 179.9821 64.1224 57.8263 -64.2468 179.8936 179.4575 58.305 -59.531 -58.753 -179.9056 62.2584 57.7631 -63.3895 178.7745 179.9512 -57.8629 57.8195 -57.8881 64.2978 179.9802 57.8006 179.9865 -64.3311 175.2818 -63.8147 60.2943 -63.3173 57.5862 -178.3048 53.8793 174.7828 -61.1082 -179.7021 60.071 -59.4925 58.3401 -61.8867 178.5497 -57.7858 -178.0126 62.4239 88.1613 -28.8777 -155.8731 -92.9495 150.0115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.0418999999998 AuxInfo=1/0/N:14,12,10,8,6,4,5,7,9,11,13,16,15,1,3,2/CRV:13.3,15.1/rA:41BrOO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s2s11;s12;s2s3;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.539337 0.000000 3.482596 2.269368 0.000000 9.146868 7.491485 7.816716 0.000000 8.385493 6.283453 6.744114 1.534708 0.000000 10.649902 8.801077 9.152016 1.534667 2.536026 0.000000 6.855340 4.958373 5.409951 2.535072 1.534560 3.900354 0.000000 11.541298 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7.043538 4.444188 4.787112 7.941160 7.742324 2.580528 3.131234 9.285702 9.464341 3.093511 2.533499 10.472337 10.322781 1.774448 0.000000 5.290526 2.125383 2.476880 6.712372 5.315096 7.859855 4.269950 9.233473 2.841839 10.424275 2.192551 11.782288 1.105285 12.989863 2.588649 4.047477 6.824063 7.059056 5.512822 5.197480 7.993452 7.783219 4.442006 4.798301 9.487582 9.315663 3.191841 2.615712 10.370158 10.525407 2.508812 3.095526 11.844124 11.979777 0.000000 5.462983 2.056474 3.778561 6.699646 5.287748 7.828310 4.264993 9.214156 2.821133 10.389910 2.197726 11.757944 1.102238 12.953712 3.281213 4.421292 7.055420 6.828054 5.171355 5.458206 7.746565 7.944181 4.798743 4.460042 9.308319 9.477689 2.601307 3.140728 10.480210 10.327873 3.100031 2.536615 11.962938 11.829403 1.812448 0.000000 16.491940 15.010823 15.208004 7.362702 8.671911 6.099830 9.943054 4.781676 11.245727 3.540455 12.516201 2.204781 13.787580 1.105681 15.561549 16.807877 7.467694 7.464958 8.781923 8.796015 6.263224 6.269726 10.025300 10.018838 4.938175 4.940079 11.322521 11.344355 3.820991 3.817974 12.593613 12.584758 2.532115 2.528157 13.935544 13.905118 0.000000 16.005755 14.263373 14.364322 6.728900 7.864759 5.321299 9.247370 4.286820 10.424515 2.846621 11.787498 2.198484 12.958052 1.106583 14.795151 16.123690 6.853851 7.077485 7.975515 7.792900 5.496568 5.207129 9.346210 9.502711 4.816934 4.475463 10.496150 10.374724 2.620156 3.168502 11.879242 11.994879 2.547046 3.108434 12.990124 13.070651 1.787300 0.000000 16.010275 14.230526 14.615219 6.721512 7.858216 5.315791 9.235514 4.282688 10.416004 2.841545 11.770420 2.198003 12.946207 1.106551 14.901246 16.182710 7.073208 6.841377 7.770348 7.990023 5.195120 5.498432 9.499438 9.319291 4.472359 4.813571 10.340439 10.523046 3.162138 2.613779 11.990470 11.839357 3.108376 2.549552 13.108684 12.941631 1.787340 1.785564 0.000000 2.551054 2.494294 3.303568 9.954667 8.815255 11.349154 7.393093 12.525819 6.323755 13.902118 4.858177 15.101036 3.980414 16.459320 2.181708 1.097811 9.970193 9.923616 9.009527 9.043875 11.493921 11.532499 7.402886 7.357133 12.499125 12.541360 6.604940 6.630873 14.056434 14.018949 4.853189 4.809702 15.111581 15.076247 4.369471 4.361310 17.304233 16.630709 16.593424 0.000000 2.548972 3.297883 2.655012 10.230062 9.155731 11.639350 7.729096 12.766765 6.752132 14.160133 5.316384 15.319950 4.582718 16.695062 2.162224 1.097387 10.059098 10.320186 9.542213 9.241350 11.940112 11.713818 7.492322 7.857619 12.835960 12.632844 7.276920 6.853718 14.226321 14.407105 4.949785 5.516530 15.206219 15.374854 4.630854 5.278996 17.516509 16.790716 16.939816 1.829464 0.000000 0.9726237 0.0596569 0.0572903 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= 194 194 194 195 195 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 10585 NPrTT= 51436 LenC2= 8032 LenP2D= 25013. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 1.19D-03 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 194 194 194 194 194 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -672.868617969536 -672.920472407888 -0.051854438352 -673.167902681165 -0.247430273277 -672.074385129129 1.093517552036 -673.191012380470 -1.116627251341 -673.314720402892 -0.123708022422 -673.318443644903 -0.003723242011 -673.318777377523 -0.000333732620 -673.318809551444 -0.000032173921 -673.318810124035 -0.000000572591 -673.318810234515 -0.000000110480 -673.318810244784 -0.000000010269 -673.318810246079 -0.000000001296 -673.318810246116 -0.000000000036 -673.318810246126 -0.000000000010 -673.318810246 15 6.615671708798e+02 -3.555070492625e+03 1.223688804181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048846. IVT= 154727 IEndB= 154727 NGot= 939524096 MDV= 689239209 LenX= 689239209 LenY= 689194247 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.43677010e-01 -5.66460073e-01 -7.37582743e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003841340 0.023688812 0.003451421 0.010436004 0.005244373 -0.018037025 -0.017609451 -0.018859302 0.067095972 -0.000369541 -0.006263997 -0.001883860 0.000637915 0.006069580 0.002058534 0.000447852 0.006367141 0.002076621 0.000018024 -0.005261226 -0.001163513 -0.000601974 -0.006187084 -0.001906220 0.000645631 0.003016493 0.001647001 -0.000805125 0.005925549 0.001957216 -0.000043462 0.000399505 0.002906541 -0.001086151 -0.000528913 -0.000031227 0.000130112 -0.000591594 -0.005797762 -0.005649528 0.002373488 0.001033787 0.018622713 0.012148777 -0.051359405 0.024557527 -0.017345342 -0.004924320 0.000079548 -0.000695881 0.001796727 -0.000077629 0.000656683 -0.001962944 -0.000069015 0.000618954 -0.001983690 0.000125658 -0.000596375 0.001867634 -0.000053609 0.000610955 -0.001987936 0.000117743 -0.000693835 0.001937434 0.000130771 -0.000897604 0.001333584 0.000016920 0.000405841 -0.001921268 -0.000104184 0.000726459 -0.001962592 0.000057566 -0.000626762 0.001912069 -0.000196165 0.000517452 -0.001610373 -0.000380701 -0.000377283 0.001339222 0.000074566 -0.000825749 0.002092690 -0.000097270 0.000596506 -0.002170261 -0.000432239 -0.003089464 -0.001514461 0.000100980 -0.002705226 -0.002453280 0.000912896 -0.000450859 0.001086639 0.000787805 0.000379058 -0.001235811 -0.002738394 -0.001404794 0.000896120 -0.006645396 -0.002712887 0.002552869 -0.006130764 0.003425567 0.001378168 0.000510056 -0.005410375 0.004222323 0.000056353 -0.001813857 -0.006638994 -0.005805455 0.001029826 0.006107880 -0.005729251 0.003137392 -0.000205512 0.067095972 0.009468200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -673.329732323090 -673.329747596835 -0.000015273746 -673.329747600358 -0.000000003522 -673.329747614929 -0.000000014571 -673.329747617338 -0.000000002409 -673.329747618873 -0.000000001535 -673.329747618950 -0.000000000077 -673.329747618935 0.000000000015 -673.329747619 8 6.609348770498e+02 -3.525000130406e+03 1.209016848309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048846. IVT= 154727 IEndB= 154727 NGot= 939524096 MDV= 689239209 LenX= 689239209 LenY= 689194247 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= 22366 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 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 -18.817665 -18.774398 -10.045653 -9.971234 -9.960329 -9.901480 -9.899153 -9.891473 -9.888201 -9.885880 -9.885501 -9.884711 -9.883668 -9.883134 -9.877278 -1.019779 -0.943186 -0.768077 -0.738371 -0.724302 -0.706465 -0.684623 -0.664786 -0.639489 -0.607423 -0.572970 -0.538738 -0.520248 -0.509859 -0.508751 -0.504259 -0.467520 -0.441531 -0.428800 -0.423749 -0.417639 -0.402523 -0.396099 -0.385776 -0.382677 -0.377907 -0.366288 -0.360854 -0.351940 -0.343716 -0.336014 -0.333095 -0.319105 -0.314260 -0.303925 -0.299213 -0.294109 -0.290538 -0.283319 -0.280164 -0.275432 -0.272945 -0.269632 -0.268198 -0.259888 -0.253297 -0.249164 -0.237448 -0.101892 -0.020978 0.037084 0.047027 0.048150 0.058845 0.080763 0.085293 0.090977 0.092546 0.096722 0.109227 0.112810 0.119202 0.133315 0.135281 0.136455 0.141474 0.147383 0.149803 0.152349 0.155496 0.164704 0.167568 0.168067 0.175305 0.180417 0.181430 0.187673 0.189793 0.194289 0.195625 0.197653 0.200000 0.206027 0.213062 0.222171 0.231374 0.232479 0.237538 0.243350 0.245826 0.255310 0.263101 0.268181 0.274410 0.280920 0.293854 0.296510 0.302253 0.304226 0.306759 0.308421 0.310373 0.322540 0.335619 0.341526 0.345542 0.348960 0.366362 0.373674 0.379607 0.381418 0.387388 0.407130 0.416580 0.420071 0.425415 0.429823 0.454040 0.457576 0.464340 0.468623 0.478173 0.483738 0.499815 0.505659 0.508007 0.521323 0.531897 0.540922 0.552034 0.553697 0.576897 0.602146 0.647810 0.690692 0.719010 0.763190 0.791191 0.824461 0.834947 0.841881 0.867341 0.870067 0.900480 0.914139 0.933537 0.957095 0.963910 0.968125 0.983438 0.990625 0.998501 1.002498 1.015478 1.021714 1.026030 1.068791 1.085585 1.089474 1.094663 1.110168 1.122073 1.132504 1.137940 1.155576 1.172471 1.174010 1.177133 1.180322 1.192169 1.208232 1.214728 1.255926 1.315751 1.336816 1.388183 1.468389 1.554586 1.628077 1.708943 6.182778 22.353461 22.471680 22.517960 22.555361 22.563945 22.583299 22.609749 22.634500 22.654615 22.669129 22.681130 22.690007 22.693835 41.493472 41.509507 29.115825 29.117148 15.957733 15.956672 15.958754 15.957112 15.958200 15.958092 15.958096 15.958121 15.958936 15.958136 15.958208 15.958206 15.957729 2.488806 2.818943 0.887132 1.327935 1.333434 1.361938 1.367731 1.358264 1.434015 1.494922 1.519651 1.478511 1.219732 1.261131 1.408578 1.459744 1.313398 1.280930 1.013907 1.345691 1.036082 1.078216 1.646245 1.088457 1.170478 1.084511 1.108177 1.164468 1.256086 1.221457 1.232874 1.338411 1.430089 1.294003 1.302424 1.473741 1.377648 1.111217 1.190360 1.060893 1.175911 1.038409 1.009885 2.026442 1.100712 1.345163 1.155835 2.087889 1.722286 1.791766 1.533904 0.786573 0.470065 0.687083 0.990245 0.986478 0.971581 1.045642 1.032965 1.203796 1.094299 1.407235 1.109752 1.205858 1.119738 1.029540 1.069817 1.128243 1.231695 1.407181 1.254676 1.196923 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.21563 0.76995 1.34399 0.92090 1.37684 0.54202 0.18927 0.55283 0.02274 0.02504 0.02521 1.13242 0.85927 0.95418 0.89133 1.08266 1.19602 1.13206 0.29189 0.40821 0.28919 1.13255 0.85914 0.97822 0.85951 1.19526 1.07168 1.10315 0.39049 0.36040 0.27346 1.17431 0.81421 0.72350 0.61942 0.85907 0.88049 0.91196 0.05019 0.14716 0.20497 1.17431 0.81421 0.72345 0.61960 0.85891 0.88097 0.91178 0.04939 0.14860 0.20222 1.17431 0.81421 0.72357 0.61862 0.85923 0.88072 0.91097 0.04978 0.14887 0.20123 1.17431 0.81421 0.72364 0.62135 0.85650 0.88007 0.91549 0.04816 0.14248 0.20867 1.17431 0.81422 0.72385 0.61797 0.85967 0.88052 0.91099 0.04674 0.14803 0.19667 1.17430 0.81423 0.72232 0.62691 0.85293 0.88406 0.91611 0.04891 0.14604 0.19034 1.17432 0.81423 0.72487 0.61175 0.85882 0.88000 0.91030 0.04137 0.14408 0.19340 1.17427 0.81422 0.72559 0.61806 0.84939 0.88510 0.93544 0.03648 0.12533 0.20952 1.17431 0.81428 0.72447 0.60705 0.85291 0.88264 0.91312 0.04579 0.14837 0.19375 1.17446 0.81410 0.74888 0.63480 0.72345 0.86518 0.98246 0.03470 0.12790 0.21323 1.17427 0.81436 0.72497 0.68414 0.88092 0.90254 0.91499 0.16356 0.20517 0.23158 1.17464 0.81408 0.81013 0.19997 0.84462 0.78573 0.80972 0.06491 0.10560 0.04093 1.17440 0.81412 0.72479 0.88052 0.90232 0.71404 0.99777 0.17158 0.09573 0.29561 0.51378 0.29065 0.51375 0.29270 0.51387 0.29305 0.51371 0.29093 0.51380 0.29462 0.51372 0.29372 0.51354 0.28455 0.51354 0.28976 0.51360 0.29702 0.51363 0.29600 0.51361 0.29398 0.51312 0.28614 0.51349 0.29871 0.51356 0.29905 0.51158 0.25432 0.51159 0.27236 0.51417 0.29061 0.51413 0.29117 0.50998 0.25503 0.51548 0.25771 0.51140 0.27333 0.51093 0.27931 0.51096 0.27958 0.50538 0.19252 0.50477 0.19226 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 Br O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.015595 -0.237228 -0.223871 -0.385283 -0.383435 -0.381504 -0.384882 -0.372960 -0.376156 -0.353137 -0.373409 -0.356688 -0.319167 -0.696493 0.349680 -0.770887 0.195571 0.193551 0.193083 0.195351 0.191576 0.192559 0.201911 0.196706 0.189390 0.190363 0.192403 0.200740 0.187800 0.187393 0.234098 0.216053 0.195220 0.194698 0.234990 0.226818 0.215267 0.209761 0.209460 0.302100 0.302965 0.00000 -3.11671261e-01 -5.66309771e-01 -7.20212111e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7922 -1.4394 -1.8306 2.4598 -108.8484 -113.8317 -114.2084 -7.9884 -7.4878 0.7623 3.4478 -1.5355 -1.9123 -7.9884 -7.4878 0.7623 76.8819 -144.0266 -48.9909 -31.6939 -82.0008 -39.4487 -38.5574 -47.0367 -13.9123 6.4657 -18272.3224 -1167.4976 -404.1546 -1180.9395 -235.4373 -933.7075 -109.1870 -196.7069 -95.3865 -3558.6104 -3321.8179 -265.3728 -29.3596 -62.3428 -293.7555 0 -673.3297476 3.608E-9 1.096E-5 2.5633178,-1.1416061,-1.4217117,-5.9391947,-5.566979,0.5667219 C01 [X(C13H25Br1O2)] -0.3116713 -0.5663098 -0.7202121 @ -0.000003222 0.000012616 0.000020792 -0.000003965 -0.000006607 0.000009000 -0.000007293 -0.000024856 -0.000006582 -0.000001394 0.000000221 0.000003003 0.000001356 0.000001545 -0.000005351 -0.000000177 0.000001252 -0.000000569 -0.000005909 0.000003585 0.000005606 -0.000001465 -0.000000148 0.000005710 -0.000004613 -0.000008103 -0.000013374 0.000000071 -0.000001023 0.000000656 0.000010615 0.000020609 0.000005012 0.000005200 0.000002282 0.000008505 -0.000001983 -0.000004415 -0.000004973 -0.000009487 -0.000005081 0.000002890 0.000039632 0.000030937 -0.000019198 -0.000025792 -0.000065126 0.000006947 0.000000700 -0.000008328 0.000003311 -0.000000681 0.000004390 0.000012189 -0.000000808 0.000009875 -0.000005125 -0.000000218 -0.000000721 -0.000014690 -0.000000389 0.000008981 -0.000003294 0.000000043 -0.000001097 -0.000012795 0.000002246 -0.000009787 -0.000000097 0.000000089 0.000005627 0.000010926 -0.000000130 0.000004521 0.000014745 0.000000169 -0.000009077 0.000006119 0.000000419 0.000016886 -0.000008983 -0.000001557 -0.000004003 -0.000017467 -0.000000399 -0.000001801 -0.000010324 -0.000000431 0.000009373 -0.000000641 -0.000002525 -0.000008894 -0.000002740 0.000001257 0.000003484 0.000006408 -0.000000840 -0.000010497 0.000009218 -0.000000281 0.000003488 0.000016527 0.000006422 0.000006576 -0.000012901 -0.000000182 0.000015195 -0.000015843 0.000004574 -0.000004063 0.000007780 0.000001580 0.000000534 -0.000008572 0.000001561 0.000011974 0.000005413 -0.000001199 0.000008292 0.000002013 -0.000000993 -0.000008618 0.000000750 268.0418999999998 AuxInfo=1/0/N:14,12,10,8,6,4,5,7,9,11,13,16,15,1,3,2/CRV:13.3,15.1/rA:41BrOO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s2s11;s12;s2s3;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000229703 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H25BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.0418999999998 0 1 AuxInfo=1/0/N:14,12,10,8,6,4,5,7,9,11,13,16,15,1,3,2/CRV:13.3,15.1/rA:41BrOO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s2s11;s12;s2s3;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21557.inp" -scrdir="/scratch/" chk=000229703-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 000229703 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000282 0.000066 0.153218 0.026873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.469008e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 981.7186761043 211 479 211 63 63 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 41 41 41 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 0 268.0418999999998 AuxInfo=1/0/N:14,12,10,8,6,4,5,7,9,11,13,16,15,1,3,2/CRV:13.3,15.1/rA:41BrOO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s2s11;s12;s2s3;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.519801 0.000000 3.667261 2.339934 0.000000 9.350794 7.651954 7.980717 0.000000 8.533378 6.413279 6.847389 1.545131 0.000000 10.863136 8.979050 9.305081 1.545259 2.581464 0.000000 6.994535 5.071226 5.545255 2.581379 1.545015 3.964151 0.000000 11.803969 10.234280 10.490996 2.582901 3.965200 1.545287 5.164256 0.000000 6.405222 3.871790 4.537194 3.962483 2.578652 5.160107 1.545358 6.508257 0.000000 13.288246 11.553246 11.817955 3.966133 5.164285 2.582823 6.510816 1.545328 7.742918 0.000000 4.874670 2.498673 3.353585 5.155145 3.957881 6.502234 2.573800 7.737968 1.546946 9.069110 0.000000 14.303137 12.816923 13.031289 5.166012 6.511839 3.966448 7.747340 2.583119 9.075263 1.545754 10.320996 0.000000 4.774158 1.499100 2.786702 6.472457 5.123072 7.704487 3.929810 9.038380 2.544457 10.287265 1.533340 11.612041 0.000000 15.759603 14.125104 14.350499 6.507688 7.741241 5.159783 9.072708 3.961803 10.319864 2.576964 11.637669 1.544034 12.864181 0.000000 2.915612 1.389195 1.252178 8.227089 7.069106 9.595050 5.683288 10.791834 4.611015 12.146272 3.212113 13.364395 2.455728 14.703344 0.000000 2.027416 2.384446 2.460346 9.482785 8.400131 10.902719 6.950577 12.038551 5.970453 13.437065 4.483094 14.604426 3.781795 15.982069 1.516479 0.000000 9.167836 7.757847 7.789412 1.110106 2.180031 2.180283 2.816604 2.810199 4.252898 4.255210 5.282681 5.284128 6.658995 6.689290 8.153678 9.390087 0.000000 9.194035 7.713121 8.255652 1.110370 2.180228 2.179721 2.803940 2.813182 4.249837 4.252819 5.263146 5.284360 6.650844 6.686361 8.359307 9.506542 1.775795 0.000000 8.944291 6.573685 7.320772 2.179473 1.110309 2.802905 2.180000 4.248773 2.810909 5.273671 4.243702 6.684688 5.241489 7.810811 7.408942 8.721812 3.095175 2.540535 0.000000 8.896700 6.610830 6.774285 2.179489 1.110329 2.815788 2.180651 4.255009 2.803460 5.288766 4.251785 6.694890 5.238939 7.826641 7.159345 8.576807 2.529727 3.095430 1.776264 0.000000 11.180158 9.088953 9.655520 2.179924 2.811554 1.110323 4.248361 2.179755 5.277702 2.808138 6.675234 4.252091 7.780112 5.273586 9.843215 11.146116 3.095644 2.533335 2.575242 3.145590 0.000000 11.158625 9.124694 9.258128 2.180371 2.808414 1.110402 4.255323 2.179813 5.277199 2.813928 6.688676 4.255508 7.784135 5.279816 9.667363 11.045602 2.538017 3.095685 3.119511 2.585808 1.775830 0.000000 6.732130 5.219953 5.261005 2.808545 2.181021 4.256186 1.109561 5.283731 2.179107 6.695690 2.808164 7.829953 4.223459 9.209008 5.567866 6.812783 2.587407 3.119221 3.096129 2.540511 4.786699 4.458170 0.000000 6.796532 5.167155 5.944065 2.814801 2.179958 4.250828 1.110024 5.285016 2.180424 6.688122 2.791034 7.827492 4.218634 9.200410 5.881195 6.991678 3.150990 2.580136 2.531382 3.096007 4.433770 4.788238 1.776037 0.000000 11.676332 10.278685 10.698643 2.808765 4.252613 2.180114 5.277077 1.110464 6.686381 2.179837 7.808681 2.811680 9.166174 4.250480 10.890496 12.054518 3.127533 2.581827 4.446802 4.788777 2.537791 3.095586 5.451332 5.161898 0.000000 11.664097 10.316255 10.347753 2.814569 4.254208 2.180131 5.288547 1.110273 6.690649 2.180086 7.826138 2.811152 9.174657 4.250817 10.738322 11.968722 2.585092 3.142247 4.784605 4.443400 3.095460 2.533222 5.172445 5.476080 1.775801 0.000000 6.960023 4.142498 5.226909 4.244200 2.796126 5.264082 2.178987 6.677658 1.110152 7.806509 2.185792 9.192459 2.779627 10.362620 5.124728 6.426763 4.781430 4.446230 2.570147 3.108120 5.145374 5.433863 3.093781 2.541993 6.808764 7.032844 0.000000 6.865319 4.186491 4.410147 4.250404 2.814230 5.286320 2.177804 6.690118 1.109938 7.830976 2.185734 9.209357 2.771761 10.388264 4.736426 6.204376 4.435098 4.784205 3.150778 2.581866 5.473911 5.167669 2.523098 3.093952 7.040596 6.809004 1.778576 0.000000 13.535956 11.670622 11.785814 4.257220 5.284134 2.812732 6.695734 2.181223 7.824658 1.110465 9.207504 2.179554 10.350490 2.803239 12.207955 13.557902 4.453846 4.790208 5.449867 5.172812 3.130394 2.587009 6.830513 7.045369 3.096392 2.537225 7.924231 7.754664 0.000000 13.546352 11.637739 12.095287 4.253492 5.283329 2.813245 6.686904 2.181048 7.821468 1.110366 9.192948 2.179481 10.343422 2.802514 12.342242 13.633822 4.788937 4.442605 5.156573 5.473022 2.581342 3.140606 7.044090 6.804092 2.535859 3.096339 7.726681 7.959379 1.775782 0.000000 4.467118 2.769047 2.849678 5.282141 4.256944 6.695902 2.808492 7.829062 2.184462 9.214888 1.106325 10.394619 2.167033 11.756677 2.986118 4.247113 5.174727 5.443261 4.787657 4.461342 7.040553 6.833847 2.587352 3.115131 7.935651 7.759682 3.100466 2.541427 9.320156 9.467297 0.000000 4.612827 2.691651 3.996147 5.288108 4.252529 6.687415 2.819805 7.829462 2.186131 9.203779 1.107080 10.390716 2.165553 11.744018 3.564597 4.560798 5.487496 5.160874 4.431344 4.790905 6.795191 7.045209 3.160003 2.580808 7.742502 7.969367 2.535560 3.101714 9.470599 9.280662 1.783986 0.000000 14.185917 12.879999 12.913805 5.283247 6.689132 4.251547 7.828291 2.809401 9.204336 2.178279 10.384800 1.109289 11.715834 2.182037 13.318802 14.544612 5.165685 5.464573 7.034783 6.813402 4.783985 4.444105 7.752965 7.955507 3.133083 2.580617 9.450971 9.293355 2.533426 3.093399 10.340097 10.494222 0.000000 14.195282 12.849767 13.196174 5.279825 6.688117 4.251589 7.820298 2.808928 9.201212 2.178235 10.371446 1.109447 11.709162 2.181697 13.441423 14.614849 5.456573 5.162333 6.809930 7.043538 4.444188 4.787112 7.941159 7.742324 2.580528 3.131235 9.285702 9.464341 3.093511 2.533499 10.472337 10.322781 1.774447 0.000000 5.290526 2.125383 2.476880 6.712372 5.315097 7.859855 4.269951 9.233474 2.841839 10.424276 2.192551 11.782287 1.105285 12.989863 2.588650 4.047477 6.824062 7.059057 5.512823 5.197479 7.993452 7.783219 4.442007 4.798302 9.487583 9.315663 3.191841 2.615713 10.370158 10.525407 2.508813 3.095527 11.844124 11.979777 0.000000 5.462982 2.056474 3.778561 6.699645 5.287748 7.828310 4.264993 9.214156 2.821132 10.389910 2.197725 11.757944 1.102238 12.953712 3.281213 4.421292 7.055419 6.828054 5.171356 5.458205 7.746565 7.944181 4.798743 4.460042 9.308320 9.477689 2.601307 3.140729 10.480210 10.327873 3.100031 2.536615 11.962937 11.829403 1.812448 0.000000 16.491940 15.010824 15.208004 7.362703 8.671911 6.099830 9.943054 4.781676 11.245727 3.540455 12.516202 2.204782 13.787580 1.105681 15.561549 16.807878 7.467694 7.464958 8.781923 8.796016 6.263224 6.269726 10.025300 10.018839 4.938176 4.940079 11.322522 11.344355 3.820992 3.817974 12.593613 12.584759 2.532116 2.528158 13.935544 13.905118 0.000000 16.005754 14.263373 14.364322 6.728900 7.864758 5.321298 9.247369 4.286819 10.424515 2.846620 11.787497 2.198484 12.958051 1.106582 14.795151 16.123690 6.853851 7.077485 7.975514 7.792900 5.496567 5.207128 9.346209 9.502711 4.816933 4.475462 10.496150 10.374723 2.620156 3.168502 11.879241 11.994879 2.547046 3.108434 12.990124 13.070651 1.787300 0.000000 16.010274 14.230526 14.615219 6.721512 7.858215 5.315791 9.235513 4.282688 10.416004 2.841544 11.770421 2.198003 12.946207 1.106550 14.901246 16.182710 7.073209 6.841376 7.770347 7.990024 5.195120 5.498432 9.499437 9.319290 4.472358 4.813571 10.340439 10.523046 3.162138 2.613779 11.990469 11.839357 3.108375 2.549551 13.108684 12.941631 1.787340 1.785563 0.000000 2.551054 2.494294 3.303567 9.954666 8.815254 11.349154 7.393092 12.525819 6.323754 13.902118 4.858176 15.101035 3.980413 16.459319 2.181707 1.097811 9.970192 9.923616 9.009526 9.043874 11.493920 11.532498 7.402886 7.357133 12.499125 12.541360 6.604940 6.630873 14.056433 14.018948 4.853188 4.809702 15.111580 15.076247 4.369470 4.361309 17.304233 16.630708 16.593423 0.000000 2.548972 3.297883 2.655012 10.230061 9.155731 11.639351 7.729096 12.766765 6.752131 14.160133 5.316383 15.319949 4.582718 16.695062 2.162224 1.097387 10.059098 10.320186 9.542213 9.241349 11.940112 11.713818 7.492322 7.857619 12.835961 12.632845 7.276920 6.853718 14.226321 14.407105 4.949785 5.516530 15.206219 15.374855 4.630854 5.278995 17.516509 16.790716 16.939815 1.829463 0.000000 C13H25BrO2 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 0 268.0418999999998 AuxInfo=1/0/N:14,12,10,8,6,4,5,7,9,11,13,16,15,1,3,2/CRV:13.3,15.1/rA:41BrOO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s2s11;s12;s2s3;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9726239 0.0596569 0.0572903 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= 10585 NPrTT= 51436 LenC2= 8032 LenP2D= 25013. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 1.19D-03 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 194 194 194 194 194 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -672.892296072988 -672.881669656312 0.010626416675 -673.104787012150 -0.223117355838 -672.455958800736 0.648828211414 -673.277872098312 -0.821913297575 -673.325144935924 -0.047272837613 -673.329394215018 -0.004249279094 -673.329647458241 -0.000253243222 -673.329671509492 -0.000024051252 -673.329672840868 -0.000001331376 -673.329672934148 -0.000000093279 -673.329672948092 -0.000000013944 -673.329672949018 -0.000000000926 -673.329672949126 -0.000000000108 -673.329672949141 -0.000000000015 -673.329672949 15 6.609351923543e+02 -3.525000787408e+03 1.209017246000e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=255049202. IVT= 155083 IEndB= 155083 NGot= 939524096 MDV= 689238853 LenX= 689238853 LenY= 689193891 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523471 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=254906252. 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.32D-15 1.00D-09 XBig12= 1.65D+02 4.60D+00. AX will form 126 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.32D-15 1.00D-09 XBig12= 5.02D+01 1.48D+00. 123 vectors produced by pass 2 Test12= 9.32D-15 1.00D-09 XBig12= 1.82D-01 8.71D-02. 121 vectors produced by pass 3 Test12= 9.32D-15 1.00D-09 XBig12= 6.24D-05 1.18D-03. 52 vectors produced by pass 4 Test12= 9.32D-15 1.00D-09 XBig12= 3.61D-09 8.83D-06. 3 vectors produced by pass 5 Test12= 9.32D-15 1.00D-09 XBig12= 1.78D-13 4.47D-08. 1 vectors produced by pass 6 Test12= 9.32D-15 1.00D-09 XBig12= 7.45D-17 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 549 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.706 2.883 156.316 1.252 -2.779 129.313 232.216 8.641 262.963 -0.074 -9.157 251.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2072.300S Fri Jan 5 05:45:34 2018 -18.81766 -18.77440 -10.04565 -9.97123 -9.96033 -9.90147 -9.89915 -9.89147 -9.88820 -9.88588 -9.88550 -9.88471 -9.88366 -9.88313 -9.87728 -1.01978 -0.94318 -0.76806 -0.73837 -0.72430 -0.70646 -0.68462 -0.66478 -0.63949 -0.60742 -0.57297 -0.53874 -0.52024 -0.50986 -0.50875 -0.50426 -0.46752 -0.44153 -0.42880 -0.42375 -0.41763 -0.40252 -0.39609 -0.38577 -0.38267 -0.37790 -0.36629 -0.36085 -0.35194 -0.34371 -0.33601 -0.33309 -0.31910 -0.31426 -0.30392 -0.29921 -0.29411 -0.29054 -0.28332 -0.28016 -0.27543 -0.27294 -0.26963 -0.26820 -0.25987 -0.25329 -0.24915 -0.23744 -0.10188 -0.02098 0.03707 0.04703 0.04807 0.05884 0.08076 0.08529 0.09097 0.09254 0.09672 0.10922 0.11281 0.11920 0.13331 0.13528 0.13645 0.14147 0.14737 0.14980 0.15234 0.15549 0.16470 0.16757 0.16806 0.17530 0.18042 0.18143 0.18768 0.18979 0.19429 0.19563 0.19766 0.20001 0.20603 0.21306 0.22218 0.23137 0.23247 0.23754 0.24335 0.24583 0.25529 0.26311 0.26818 0.27441 0.28092 0.29385 0.29650 0.30226 0.30420 0.30676 0.30842 0.31038 0.32254 0.33562 0.34152 0.34554 0.34896 0.36635 0.37368 0.37961 0.38143 0.38739 0.40712 0.41658 0.42014 0.42543 0.42983 0.45404 0.45757 0.46434 0.46870 0.47823 0.48376 0.49982 0.50568 0.50804 0.52133 0.53189 0.54094 0.55204 0.55370 0.57689 0.60215 0.64780 0.69069 0.71900 0.76316 0.79119 0.82446 0.83496 0.84188 0.86734 0.87006 0.90048 0.91414 0.93355 0.95710 0.96392 0.96813 0.98344 0.99063 0.99851 1.00250 1.01548 1.02172 1.02604 1.06879 1.08559 1.08947 1.09466 1.11017 1.12208 1.13250 1.13794 1.15558 1.17248 1.17401 1.17714 1.18033 1.19218 1.20823 1.21474 1.25594 1.31576 1.33682 1.38819 1.46839 1.55459 1.62810 1.70894 6.18280 22.35346 22.47169 22.51797 22.55537 22.56395 22.58331 22.60976 22.63451 22.65463 22.66914 22.68114 22.69002 22.69385 41.49347 41.50951 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 Br O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.015708 -0.237228 -0.223867 -0.385260 -0.383419 -0.381494 -0.384845 -0.372935 -0.376158 -0.353148 -0.373378 -0.356623 -0.319141 -0.696516 0.349695 -0.771025 0.195564 0.193538 0.193076 0.195337 0.191572 0.192549 0.201901 0.196688 0.189377 0.190358 0.192398 0.200726 0.187796 0.187392 0.234091 0.216036 0.195208 0.194681 0.234979 0.226806 0.215264 0.209760 0.209463 0.302106 0.302966 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 Br O O C C C C C C C C C C C C C 0.015708 -0.237228 -0.223867 0.003842 0.004994 0.002627 0.013744 0.006800 0.016966 0.022041 0.076750 0.033266 0.142645 -0.062029 0.349695 -0.165953 0.00000 -4.02147993e-01 -6.58059386e-01 -5.84347107e-01 2.03705784e+02 2.88259376e+00 1.56316453e+02 1.25160142e+00 -2.77932591e+00 1.29312586e+02 -5.8576 -4.2158 -0.0010 0.0003 0.0008 7.3532 13.6557 16.4360 32.1938 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4070 16.0453 32.1848 35.0819 41.9056 49.4708 62.6237 75.4839 92.6802 96.9686 114.1771 127.1235 147.9358 148.8549 150.6240 169.6540 197.9995 228.3120 269.8823 277.3071 303.8882 374.8424 390.4506 446.8383 476.1464 490.6858 530.4770 641.1801 720.0318 723.0651 724.5083 731.9732 748.8132 770.5841 785.5481 818.1014 868.1005 887.8476 898.1755 927.2438 948.5214 981.9617 983.7812 997.8084 1020.3824 1028.3102 1043.3330 1058.8796 1077.1843 1078.2874 1081.4301 1084.4875 1090.0085 1124.0632 1168.4410 1185.5013 1206.7338 1211.2375 1218.5572 1234.4272 1239.0468 1241.0669 1265.4694 1269.5649 1279.7370 1283.5084 1288.0149 1292.5683 1297.4995 1298.5959 1300.6507 1325.5469 1345.5268 1354.2240 1356.5970 1358.1523 1369.9955 1388.0216 1426.6782 1453.0204 1459.7806 1460.2032 1463.7483 1464.4638 1467.9098 1472.4590 1476.5968 1477.7414 1483.0288 1487.4327 1489.5570 1634.1982 2948.6251 2949.0881 2950.5859 2953.2431 2954.8427 2959.5516 2964.9723 2967.7437 2971.0996 2981.5985 2985.8434 2991.6762 2993.2462 2999.1592 3009.2481 3021.4713 3022.2179 3032.5690 3041.0951 3056.0425 3067.3228 3070.0664 3084.6969 3105.2372 3181.9148 3.7179 6.3220 5.4422 2.6099 2.9218 2.8125 2.8314 2.1420 2.6619 3.0328 2.0124 2.0045 2.0733 4.7491 2.0601 4.9158 4.8055 1.1286 2.7492 3.4449 4.0378 3.1143 3.3523 3.6371 3.1346 3.6753 5.3719 4.6875 1.0605 1.1247 5.1223 1.0890 1.1169 1.4449 2.0619 1.2819 1.2571 1.9014 1.7766 1.2868 5.1450 4.4371 1.2466 4.2320 3.8820 1.0830 3.4270 3.0298 2.3949 2.3437 2.1367 1.7984 1.9993 2.9795 1.7832 1.7240 1.2774 1.4805 1.6128 1.5717 1.3202 1.3433 1.2698 1.2875 1.0192 1.1531 1.0831 1.1016 1.1528 1.1311 1.2193 1.3591 1.4438 1.6803 1.6049 1.6255 1.3735 1.2176 1.1174 1.0962 1.0748 1.0731 1.0679 1.0706 1.0776 1.0816 1.0436 1.0826 1.0898 1.0945 1.0968 9.5351 1.0586 1.0587 1.0592 1.0591 1.0591 1.0592 1.0589 1.0585 1.0365 1.0962 1.0974 1.0930 1.0659 1.1005 1.1034 1.1041 1.0588 1.1048 1.1045 1.1035 1.1007 1.0992 1.0556 1.1081 1.1125 0.0003 0.0010 0.0033 0.0019 0.0030 0.0041 0.0065 0.0072 0.0135 0.0168 0.0155 0.0191 0.0267 0.0620 0.0275 0.0834 0.1110 0.0347 0.1180 0.1561 0.2197 0.2578 0.3011 0.4279 0.4187 0.5214 0.8907 1.1354 0.3239 0.3464 1.5842 0.3438 0.3690 0.5055 0.7497 0.5055 0.5582 0.8831 0.8444 0.6518 2.7273 2.5208 0.7108 2.4825 2.3814 0.6747 2.1979 2.0015 1.6373 1.6056 1.4723 1.2462 1.3995 2.2180 1.4344 1.4276 1.0960 1.2797 1.4110 1.4111 1.1941 1.2190 1.1981 1.2227 0.9835 1.1192 1.0587 1.0843 1.1435 1.1238 1.2153 1.4070 1.5401 1.8156 1.7402 1.7666 1.5188 1.3821 1.3400 1.3636 1.3494 1.3481 1.3481 1.3528 1.3681 1.3817 1.3406 1.3928 1.4122 1.4267 1.4339 15.0032 5.4230 5.4248 5.4329 5.4424 5.4482 5.4662 5.4845 5.4930 5.3911 5.7415 5.7642 5.7639 5.6268 5.8325 5.8870 5.9390 5.6978 5.9862 6.0184 6.0723 6.1013 6.1043 5.9182 6.2953 6.6365 0.1490 0.1161 0.7324 0.5800 0.2413 0.4914 0.5437 0.2687 0.1432 0.1063 0.1979 0.0141 0.0640 0.4477 0.0224 0.4026 1.3194 0.0017 13.2309 1.5015 2.4133 0.4877 4.0303 2.3941 1.4266 3.0522 22.2414 16.2491 16.7451 0.0131 0.4257 7.0180 0.8380 7.2005 1.4310 1.5039 1.1262 5.0825 2.1496 4.1965 72.6241 2.3217 0.6491 13.6230 0.9864 0.5457 3.8892 1.3897 0.8501 13.3643 2.7132 64.0864 69.1995 7.0771 1.3386 0.6425 27.0216 4.9895 123.5558 90.0648 1.1449 10.3838 1.9624 6.1910 0.2756 1.2917 0.1687 1.5540 0.4688 1.5424 0.5804 0.7855 1.2371 0.2532 0.0833 0.5120 0.9455 11.1832 19.8663 9.4274 0.0451 0.1761 0.1068 0.2620 0.6690 0.9958 11.8997 1.8751 2.2046 1.9033 40.9146 175.4403 0.0614 0.1655 0.5278 0.3546 5.7302 5.8617 56.5722 218.2769 36.8066 0.2427 0.1785 2.4943 17.5730 1.3874 0.2439 4.6914 43.4173 1.0905 205.2007 57.2964 98.4811 54.9208 7.2069 26.2419 0.4516 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.01 -0.01 -0.03 0.04 -0.05 0.08 -0.06 -0.05 -0.03 0.03 0.16 -0.02 0.04 0.13 -0.02 0.02 0.07 -0.02 0.05 0.16 -0.04 0.00 0.08 -0.02 0.05 0.10 -0.03 -0.02 -0.07 -0.02 0.05 0.08 -0.06 -0.04 -0.07 -0.03 0.05 -0.02 -0.05 -0.06 -0.24 0.03 -0.02 -0.07 0.02 -0.03 -0.10 -0.06 -0.03 0.20 0.00 0.08 0.21 0.00 0.08 0.10 -0.02 0.01 0.10 0.03 0.07 0.03 -0.05 -0.03 0.02 -0.02 0.00 0.19 -0.02 0.09 0.20 0.01 0.06 0.14 -0.11 -0.07 0.13 -0.04 0.09 0.08 0.00 0.02 0.07 -0.08 -0.08 -0.13 0.04 0.05 -0.12 0.02 0.00 0.11 -0.04 0.10 0.12 -0.14 -0.12 -0.01 0.01 0.03 0.00 0.00 0.00 -0.05 -0.08 0.09 -0.04 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