Gaussian 09 GINC-KIMIK2065 CBGUSER 000299627 EM64L-G09RevD.01 19-Apr-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 292.0665999999998 0 1 AuxInfo=1/0/N:14,13,7,17,12,8,11,6,18,16,10,9,5,15,1,4,3,2/CRV:1.3,2.3,4.3,5.3,7.3,9.3,11.3,12.3,14.3,18.1/rA:35BrO1NNCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5;s8s9;s9;s10;s11;s12s13;s2s3s4;s4;s16;s1s17;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s4;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16346.inp" -scrdir="/scratch/" chk=000299627.chk nprocshared=4 mem=3GB #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 000299627 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 79 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 16 16 16 17 17 18 18 15 5 15 26 15 16 31 6 9 19 7 20 21 8 22 23 10 24 25 10 11 12 13 27 14 28 14 29 30 17 32 33 18 34 35 1.9065 1.2252 1.4989 1.4116 1.0198 1.4264 1.4863 1.0205 1.54 1.5175 1.1289 1.5304 1.108 1.1086 1.5328 1.1067 1.107 1.5042 1.1091 1.1124 1.4044 1.4049 1.4067 1.3941 1.0954 1.3944 1.088 1.4001 1.088 1.0888 1.5106 1.1138 1.1208 1.3296 1.0902 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 15 15 15 16 3 3 3 6 6 9 5 5 5 7 7 20 6 6 6 8 8 22 7 7 7 10 10 24 5 5 10 8 8 9 9 9 13 10 10 14 11 11 14 12 12 13 2 2 3 4 4 4 17 17 32 16 16 18 1 1 17 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 15 26 26 16 31 31 6 9 19 9 19 19 7 20 21 20 21 21 8 22 23 22 23 23 10 24 25 24 25 25 10 11 11 9 12 12 13 27 27 14 28 28 14 29 29 13 30 30 3 4 4 17 32 33 32 33 33 18 34 34 17 35 35 117.9922 114.2668 119.05 116.5087 117.8542 113.7703 108.1948 110.2421 107.4325 112.9131 108.8492 109.0531 112.0274 109.9703 108.507 110.4123 109.8997 105.8182 110.9081 110.2357 109.9981 109.9677 109.8392 105.7669 113.3753 109.5135 109.6175 110.3357 108.1664 105.5249 122.1962 118.0924 119.7108 122.0443 118.5483 119.3776 120.5712 119.4075 120.0212 120.5088 119.8264 119.6646 119.7607 120.0876 120.1516 120.0683 119.9898 119.9417 122.7815 122.0653 115.1531 112.9267 107.3729 108.5812 110.8854 110.2254 106.6008 121.1962 115.662 123.1413 122.1217 112.903 124.9735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 26 26 26 5 5 26 26 16 16 31 31 15 15 15 31 31 31 3 3 3 9 9 9 19 19 19 3 3 6 6 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 24 24 25 25 5 5 11 11 5 5 10 10 8 8 9 9 9 9 27 27 10 10 28 28 11 11 29 29 4 4 32 32 33 33 16 16 34 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 5 5 5 5 5 5 15 15 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 6 9 19 6 9 19 2 4 2 4 2 3 2 3 17 32 33 17 32 33 7 20 21 7 20 21 7 20 21 10 11 10 11 10 11 8 22 23 8 22 23 8 22 23 10 24 25 10 24 25 10 24 25 9 12 9 12 9 12 8 12 8 12 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 18 34 18 34 18 34 1 35 1 35 148.7923 -87.2896 31.4269 -63.7675 60.1507 178.8672 -12.1771 167.9455 -158.0361 22.0864 -11.6678 168.2106 -152.2942 27.5842 -80.375 157.0836 42.1861 61.828 -60.7134 -175.6108 79.1769 -44.0069 -159.3145 -43.1213 -166.3051 78.3873 -164.3724 72.4438 -42.8638 -106.0759 73.6601 15.0675 -165.1965 136.2031 -44.0609 59.6355 -62.3995 -178.6528 -177.4305 60.5345 -55.7187 -61.0692 176.8958 60.6426 -46.2374 -169.937 74.7362 75.9539 -47.7457 -163.0725 -168.0422 68.2582 -47.0685 18.6209 -163.3813 141.8698 -40.1324 -103.167 74.8309 -2.8298 179.1885 177.4384 -0.5434 -179.2452 0.6278 0.4976 -179.6294 -177.8607 1.9897 0.1918 -179.9578 -0.0919 179.9708 -179.9641 0.0986 0.214 -179.9394 -179.6366 0.21 -0.2645 179.8888 179.6728 -0.1739 74.8502 -105.4022 -164.5931 15.1544 -46.7876 132.9599 -179.8586 -0.3843 0.4132 179.8875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 210 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 35 35 35 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= 10011 NPrTT= 50184 LenC2= 9082 LenP2D= 29528. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 5.67D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00168 0.00218 0.00516 0.00594 0.00752 0.00950 0.01107 0.01173 0.01383 0.01431 0.01587 0.01806 0.02056 0.02073 0.02115 0.02123 0.02125 0.02140 0.02807 0.02898 0.03034 0.03706 0.04234 0.04401 0.04818 0.05073 0.05377 0.05731 0.05853 0.06272 0.06541 0.06899 0.07435 0.07870 0.08096 0.09524 0.09957 0.10053 0.11946 0.12758 0.13497 0.14659 0.15269 0.15897 0.15962 0.15997 0.16001 0.16032 0.16119 0.17381 0.18186 0.19039 0.19340 0.21319 0.21852 0.21991 0.22265 0.22378 0.23335 0.23444 0.24572 0.25425 0.26897 0.28176 0.28301 0.28693 0.30111 0.30800 0.31275 0.31718 0.32084 0.32319 0.32413 0.32695 0.32821 0.32862 0.32941 0.33061 0.33933 0.34236 0.34519 0.34872 0.34993 0.35043 0.35133 0.36747 0.39503 0.40449 0.41541 0.44085 0.44135 0.44585 0.45653 0.46114 0.46580 0.48287 0.61144 0.73079 RFO step: Lambda=-9.86619974D-08. 1 2 0.00139715 0.00000099 0.00000061 0.00000020 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 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 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 3.70856 2.40748 2.80916 2.62749 1.92884 2.65002 2.78533 1.92908 2.92677 2.89458 2.09055 2.91288 2.08615 2.09571 2.91723 2.09526 2.08942 2.88482 2.09209 2.09869 2.68950 2.68206 2.68337 2.66328 2.07334 2.66401 2.07408 2.67579 2.07030 2.07093 2.89032 2.08777 2.08238 2.55215 2.07404 2.06598 2.11089 2.05545 2.11431 2.08056 2.10031 2.07191 1.94957 1.89411 1.84498 1.96620 1.88832 1.91672 1.93937 1.89291 1.89776 1.95076 1.90961 1.87149 1.91791 1.90806 1.92916 1.92433 1.91858 1.86520 1.97235 1.93391 1.89500 1.91315 1.89370 1.85123 2.12472 2.07236 2.08602 2.12390 2.08716 2.07190 2.11646 2.07263 2.09409 2.12018 2.07517 2.08784 2.08317 2.09944 2.10057 2.08864 2.09623 2.09832 2.14059 2.12809 2.01436 1.97249 1.89518 1.86427 1.91973 1.91836 1.89142 2.11256 2.06247 2.10757 2.14591 1.96007 2.17669 1.46939 -2.63579 -0.58055 -1.74776 0.43024 2.48549 -0.00181 3.12131 -3.06529 0.05783 -0.11271 3.04722 -2.98860 0.17133 -1.49416 2.65402 0.61762 1.38607 -0.74893 -2.78534 1.33297 -0.81785 -2.84747 -0.80429 -2.95511 1.29846 -2.92654 1.20583 -0.82379 -1.88947 1.23791 0.27867 -2.87713 2.38473 -0.77108 1.10229 -1.01186 -3.06031 -3.06363 1.10541 -0.94304 -0.99344 -3.10759 1.12715 -0.84027 -2.99523 1.26152 1.26408 -0.89088 -2.91732 -2.96718 1.16105 -0.86539 0.32463 -2.83988 2.49100 -0.67351 -1.77790 1.34078 -0.03846 3.12586 3.11746 -0.00141 -3.12944 0.01565 -0.00174 -3.13984 -3.11639 0.02522 0.00297 -3.13861 0.00337 -3.13384 3.14142 0.00422 -0.00137 3.14041 3.14022 -0.00119 -0.00181 3.13960 3.13540 -0.00638 1.64627 -1.45887 -2.51569 0.66234 -0.43453 2.74351 -3.10678 -0.00265 -0.00257 3.10156 0.00001 0.00001 0.00001 -0.00005 0.00006 0.00002 -0.00003 0.00003 -0.00004 0.00001 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00007 -0.00004 -0.00003 -0.00003 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00002 0.00002 0.00005 0.00007 -0.00012 0.00030 -0.00019 0.00026 -0.00029 0.00002 -0.00010 0.00015 -0.00004 -0.00011 -0.00005 -0.00004 0.00009 0.00134 0.00129 0.00148 -0.00107 -0.00111 -0.00093 -0.00057 -0.00048 0.00191 0.00200 0.00002 -0.00008 -0.00069 -0.00079 0.00119 0.00150 0.00157 0.00192 0.00223 0.00230 -0.00024 -0.00002 -0.00010 -0.00021 0.00001 -0.00007 -0.00034 -0.00011 -0.00020 0.00015 -0.00023 0.00018 -0.00019 0.00012 -0.00025 0.00026 0.00028 0.00020 -0.00002 0.00000 -0.00008 0.00008 0.00010 0.00003 -0.00024 -0.00043 -0.00033 -0.00026 -0.00045 -0.00035 -0.00021 -0.00039 -0.00030 0.00027 0.00050 0.00045 0.00068 0.00052 0.00074 -0.00023 -0.00046 0.00015 -0.00008 0.00032 0.00031 -0.00004 -0.00005 -0.00006 -0.00014 0.00016 0.00008 0.00009 -0.00001 0.00010 0.00000 -0.00011 -0.00006 -0.00004 0.00001 -0.00001 -0.00006 0.00008 0.00003 -0.00138 -0.00155 -0.00163 -0.00180 -0.00192 -0.00209 -0.00034 -0.00023 -0.00016 -0.00005 3.70863 2.40748 2.80924 2.62744 1.92900 2.65006 2.78525 1.92913 2.92663 2.89463 2.09069 2.91289 2.08621 2.09564 2.91727 2.09528 2.08945 2.88485 2.09208 2.09869 2.68954 2.68209 2.68341 2.66333 2.07333 2.66407 2.07409 2.67580 2.07032 2.07096 2.89032 2.08775 2.08240 2.55215 2.07405 2.06596 2.11135 2.05519 2.11395 2.08052 2.10051 2.07191 1.94965 1.89407 1.84493 1.96614 1.88820 1.91692 1.93935 1.89275 1.89788 1.95068 1.90967 1.87158 1.91779 1.90809 1.92920 1.92436 1.91858 1.86523 1.97232 1.93401 1.89478 1.91326 1.89376 1.85121 2.12474 2.07230 2.08606 2.12383 2.08729 2.07185 2.11645 2.07275 2.09398 2.12021 2.07517 2.08780 2.08314 2.09945 2.10059 2.08864 2.09620 2.09834 2.14064 2.12816 2.01423 1.97279 1.89498 1.86453 1.91945 1.91838 1.89132 2.11271 2.06244 2.10746 2.14585 1.96003 2.17678 1.47073 -2.63450 -0.57907 -1.74882 0.42913 2.48456 -0.00238 3.12083 -3.06338 0.05983 -0.11269 3.04714 -2.98929 0.17054 -1.49297 2.65552 0.61919 1.38799 -0.74671 -2.78304 1.33273 -0.81787 -2.84757 -0.80450 -2.95510 1.29838 -2.92687 1.20571 -0.82399 -1.88932 1.23768 0.27886 -2.87732 2.38485 -0.77133 1.10255 -1.01159 -3.06011 -3.06364 1.10541 -0.94311 -0.99335 -3.10749 1.12718 -0.84052 -2.99566 1.26118 1.26382 -0.89133 -2.91767 -2.96739 1.16065 -0.86569 0.32490 -2.83938 2.49145 -0.67283 -1.77738 1.34152 -0.03869 3.12540 3.11760 -0.00149 -3.12912 0.01596 -0.00178 -3.13989 -3.11645 0.02508 0.00313 -3.13852 0.00346 -3.13385 3.14152 0.00422 -0.00148 3.14035 3.14018 -0.00118 -0.00182 3.13954 3.13548 -0.00635 1.64490 -1.46042 -2.51733 0.66054 -0.43644 2.74142 -3.10712 -0.00288 -0.00273 3.10151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000015 0.006182 0.001397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.247801e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 16 16 16 17 17 18 18 15 5 15 26 15 16 31 6 9 19 7 20 21 8 22 23 10 24 25 10 11 12 13 27 14 28 14 29 30 17 32 33 18 34 35 1.9625 1.274 1.4865 1.3904 1.0207 1.4023 1.4739 1.0208 1.5488 1.5317 1.1063 1.5414 1.1039 1.109 1.5437 1.1088 1.1057 1.5266 1.1071 1.1106 1.4232 1.4193 1.42 1.4093 1.0972 1.4097 1.0976 1.416 1.0956 1.0959 1.5295 1.1048 1.1019 1.3505 1.0975 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 15 15 15 16 3 3 3 6 6 9 5 5 5 7 7 20 6 6 6 8 8 22 7 7 7 10 10 24 5 5 10 8 8 9 9 9 13 10 10 14 11 11 14 12 12 13 2 2 3 4 4 4 17 17 32 16 16 18 1 1 17 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 15 26 26 16 31 31 6 9 19 9 19 19 7 20 21 20 21 21 8 22 23 22 23 23 10 24 25 24 25 25 10 11 11 9 12 12 13 27 27 14 28 28 14 29 29 13 30 30 3 4 4 17 32 33 32 33 33 18 34 34 17 35 35 120.9452 117.7684 121.1413 119.2074 120.3391 118.7118 111.7021 108.5243 105.7098 112.6551 108.193 109.8201 111.1178 108.4559 108.7338 111.7704 109.4126 107.2284 109.8882 109.3237 110.533 110.2562 109.9264 106.8682 113.0073 110.8046 108.5755 109.6156 108.5009 106.0679 121.7378 118.7372 119.5201 121.6903 119.5856 118.7114 121.264 118.753 119.9827 121.4775 118.8982 119.6243 119.3566 120.289 120.354 119.6701 120.1049 120.225 122.6465 121.9306 115.414 113.0156 108.5857 106.815 109.9926 109.914 108.3704 121.0407 118.1711 120.7548 122.9514 112.3036 124.7151 -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 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 15 15 15 26 26 26 5 5 26 26 16 16 31 31 15 15 15 31 31 31 3 3 3 9 9 9 19 19 19 3 3 6 6 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 24 24 25 25 5 5 11 11 5 5 10 10 8 8 9 9 9 9 27 27 10 10 28 28 11 11 29 29 4 4 32 32 33 33 16 16 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 5 5 5 5 5 5 15 15 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 6 9 19 6 9 19 2 4 2 4 2 3 2 3 17 32 33 17 32 33 7 20 21 7 20 21 7 20 21 10 11 10 11 10 11 8 22 23 8 22 23 8 22 23 10 24 25 10 24 25 10 24 25 9 12 9 12 9 12 8 12 8 12 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 18 34 18 34 18 34 1 35 1 84.1898 -151.0199 -33.2633 -100.1391 24.6512 142.4078 -0.1036 178.8379 -175.628 3.3134 -6.4576 174.5926 -171.234 9.8162 -85.6088 152.0643 35.3867 79.4162 -42.9106 -159.5882 76.3738 -46.8592 -163.1478 -46.0822 -169.3152 74.3961 -167.6782 69.0888 -47.1998 -108.2585 70.9271 15.9667 -164.8477 136.6347 -44.1797 63.1566 -57.9755 -175.3426 -175.5328 63.3351 -54.032 -56.9197 -178.0518 64.5811 -48.144 -171.6139 72.2795 72.4263 -51.0435 -167.1501 -170.007 66.5231 -49.5835 18.6 -162.713 142.7238 -38.5892 -101.866 76.8209 -2.2036 179.0983 178.6171 -0.081 -179.3037 0.8966 -0.0997 -179.8994 -178.5558 1.4449 0.1703 -179.829 0.193 -179.5558 179.9904 0.2415 -0.0782 179.9324 179.9211 -0.0683 -0.1036 179.8858 179.645 -0.3656 94.3246 -83.5873 -144.1387 37.9495 -24.8966 157.1916 -178.0053 -0.1517 -0.1474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.0665999999998 AuxInfo=1/0/N:14,13,7,17,12,8,11,6,18,16,10,9,5,15,1,4,3,2/CRV:1.3,2.3,4.3,5.3,7.3,9.3,11.3,12.3,14.3,18.1/rA:35BrO1NNCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5;s8s9;s9;s10;s11;s12s13;s2s3s4;s4;s16;s1s17;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s4;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.817357 0.000000 5.922613 2.316569 0.000000 4.933257 2.321868 2.395586 0.000000 6.732252 2.804883 1.498880 3.763899 0.000000 7.314703 4.147349 2.461645 4.831966 1.539987 0.000000 8.509311 5.220977 3.154067 5.427727 2.545859 1.530372 0.000000 9.578541 5.697858 3.891114 6.099850 3.011729 2.523071 1.532828 0.000000 7.964469 3.484387 2.474573 4.391130 1.517532 2.548371 2.896110 2.544909 0.000000 9.218999 4.857066 3.474001 5.465266 2.558583 2.894704 2.538049 1.504188 1.404397 0.000000 8.022522 3.235880 3.132159 4.391576 2.506860 3.829908 4.294459 3.824344 1.404857 2.429332 0.000000 10.353702 5.762599 4.648204 6.345163 3.837591 4.294974 3.819985 2.502726 2.426778 1.406662 2.790761 0.000000 9.300492 4.483462 4.396227 5.448063 3.800883 4.967647 5.151118 4.313065 2.430881 2.810024 1.394055 2.420964 0.000000 10.390233 5.611523 5.021769 6.338069 4.320228 5.152945 4.957637 3.793363 2.803587 2.431977 2.416927 1.394382 1.400144 0.000000 5.043554 1.225167 1.411617 1.426374 2.495085 3.714173 4.552530 5.167423 3.260400 4.483517 3.337365 5.470681 4.578695 5.510513 0.000000 4.268475 2.766030 3.736838 1.486338 4.971836 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.21216 0.77967 1.08904 1.26926 1.31666 0.28894 0.47719 0.49692 0.01713 0.01898 0.02219 1.13240 0.85930 0.96277 0.85166 1.20390 1.14101 1.08249 0.42510 0.37068 0.26102 1.15923 0.83104 0.82577 0.74132 1.03627 1.08390 0.96761 0.27295 0.32919 0.14153 1.15926 0.83104 0.82869 0.73814 1.03826 1.03193 1.00789 0.29421 0.24080 0.20806 1.17434 0.81403 0.72435 0.66680 0.83412 0.89923 0.86280 0.04222 0.07243 0.16511 1.17426 0.81419 0.72085 0.64828 0.91595 0.86291 0.89318 0.18657 0.09719 0.13864 1.17426 0.81424 0.72156 0.62667 0.86660 0.91200 0.88969 0.08378 0.22490 0.14218 1.17422 0.81418 0.72170 0.64878 0.89092 0.87837 0.92074 0.14627 0.11416 0.23543 1.17433 0.81380 0.75145 0.40343 0.89347 0.92018 0.79971 -0.14088 -0.07643 0.16465 1.17435 0.81381 0.75382 0.40865 0.91269 0.90669 0.78498 -0.13096 -0.05636 0.16348 1.17435 0.81396 0.75349 0.55212 0.93355 0.92098 0.77762 0.15623 0.06627 0.23721 1.17434 0.81401 0.75153 0.53511 0.91685 0.92505 0.79469 0.16934 0.06157 0.24703 1.17437 0.81411 0.75317 0.52331 0.90578 0.93845 0.78315 -0.00658 0.16504 0.21392 1.17438 0.81412 0.75497 0.52069 0.91873 0.92508 0.77910 0.11659 0.03947 0.20578 1.17447 0.81439 0.79582 0.13417 0.83001 0.81999 0.85488 0.08730 0.13224 0.05372 1.17431 0.81428 0.73078 0.67720 0.82157 0.86243 0.95408 0.05085 0.13210 0.26190 1.17442 0.81414 0.75929 0.41511 0.89465 0.79907 0.91390 0.08237 0.16865 -0.01273 1.17454 0.81407 0.75618 0.71695 0.81460 0.79322 0.94876 0.14724 0.20971 0.14440 0.50147 0.21954 0.51135 0.26129 0.51263 0.27709 0.51654 0.29002 0.51447 0.26279 0.51305 0.26393 0.51009 0.26177 0.49887 0.22016 0.51243 0.20149 0.52090 0.24121 0.51994 0.24743 0.52011 0.25037 0.50001 0.22095 0.51117 0.26021 0.49999 0.23838 0.51464 0.23690 0.50155 0.18483 1.9916 -1.5315 -3.7083 4.4793 -121.9898 -110.2437 -114.0721 -3.7348 10.1404 -0.8987 -6.5546 5.1915 1.3631 -3.7348 10.1404 -0.8987 283.5499 -10.3445 -62.9104 75.5117 1.1885 -79.5292 45.1227 -12.9965 -16.5331 12.4052 -8519.7038 -1525.2025 -624.8387 414.1873 493.1273 386.7196 4.9398 374.3284 1.2847 -1579.3874 -1479.0022 -373.3724 -54.7590 136.3778 108.6119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.0665999999998 AuxInfo=1/0/N:14,13,7,17,12,8,11,6,18,16,10,9,5,15,1,4,3,2/CRV:1.3,2.3,4.3,5.3,7.3,9.3,11.3,12.3,14.3,18.1/rA:35BrO1NNCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5;s8s9;s9;s10;s11;s12s13;s2s3s4;s4;s16;s1s17;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s4;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.089521 0.000000 6.353165 2.338247 0.000000 5.110598 2.340801 2.360788 0.000000 7.111753 2.849260 1.486543 3.749399 0.000000 6.707751 3.421142 2.512219 4.510250 1.548779 0.000000 7.261465 4.650295 3.175263 5.147304 2.548522 1.541429 0.000000 8.776289 5.673130 3.913669 6.131685 3.031341 2.525487 1.543729 0.000000 8.549047 4.241241 2.450080 4.749334 1.531744 2.563694 2.916233 2.576574 0.000000 9.239120 5.409564 3.478245 5.786066 2.581729 2.908323 2.560412 1.526580 1.423223 0.000000 9.382667 4.696385 3.099338 5.060177 2.539897 3.863322 4.326775 3.869488 1.419284 2.455710 0.000000 10.599217 6.656333 4.649789 6.866055 3.868721 4.321220 3.861255 2.547015 2.446144 1.419979 2.804719 0.000000 10.721933 6.096180 4.383492 6.274118 3.850534 5.016282 5.204646 4.378187 2.465121 2.852172 1.409346 2.443053 0.000000 11.277712 6.955007 5.025774 7.085876 4.371179 5.199322 5.013998 3.855638 2.840178 2.468647 2.438824 1.409734 1.415966 0.000000 5.355292 1.273983 1.390408 1.402332 2.503742 3.292669 4.197289 5.163692 3.713204 4.826532 4.172518 6.013533 5.509790 6.308736 0.000000 4.361818 2.806047 3.720000 1.473933 4.982442 5.601854 6.352591 7.461630 6.113078 7.190902 6.382222 8.307796 7.624265 8.507555 2.481176 0.000000 2.925503 3.450201 4.453719 2.504927 5.622113 5.847548 6.474380 7.782290 6.890466 7.804447 7.410721 9.024670 8.688712 9.425926 3.288309 1.529492 0.000000 1.962486 3.388694 4.842302 3.356826 5.736719 5.706100 6.473363 7.877907 7.156733 8.048878 7.801767 9.363842 9.152540 9.862443 3.654995 2.508701 1.350538 0.000000 7.192634 2.483537 2.079473 3.939987 1.106273 2.166206 3.482113 3.929052 2.172372 3.381054 2.734643 4.550998 4.103467 4.847935 2.586058 4.978839 5.719062 5.713501 0.000000 5.655418 2.902483 2.649287 4.132714 2.167936 1.103944 2.203846 3.500931 3.492172 3.968261 4.687923 5.387534 5.937912 6.228292 2.971076 5.011950 5.050714 4.751700 2.539585 0.000000 7.373132 4.015912 3.436940 5.450335 2.175290 1.109001 2.177664 2.733852 2.920159 3.143810 4.135759 4.451075 5.200589 5.328545 4.141758 6.468016 6.721451 6.436660 2.402448 1.781514 0.000000 6.875883 4.559716 2.844473 4.548533 2.767970 2.176340 1.108766 2.190357 3.155902 2.923309 4.456623 4.135128 5.332920 5.198012 3.854803 5.789006 5.886526 6.067549 3.812718 2.560284 3.092030 0.000000 7.196323 5.283077 4.111940 5.873328 3.511109 2.189541 1.105675 2.183818 3.978585 3.502610 5.396774 4.707056 6.244237 5.953629 4.959429 6.952820 6.851029 6.697493 4.328586 2.519056 2.552737 1.778578 0.000000 9.303604 6.545242 4.625880 6.710260 3.976905 3.492596 2.196082 1.107084 3.400688 2.165828 4.571831 2.712136 4.858290 4.092021 5.903362 8.067112 8.327454 8.507248 4.947060 4.363781 3.787149 2.487084 2.578366 0.000000 9.287095 6.180922 4.698881 6.958069 3.572660 2.854098 2.169969 1.110580 3.162209 2.154019 4.387316 2.949194 4.829913 4.240831 5.866648 8.228451 8.512308 8.464785 4.263143 3.823461 2.616551 3.087098 2.437707 1.771898 0.000000 6.838938 3.251374 1.020696 2.551269 2.159967 3.125565 3.339956 3.892637 2.556762 3.371490 3.096982 4.370320 4.174483 4.712146 2.107823 4.019838 4.778016 5.376807 2.930694 3.393062 4.100289 2.755190 4.322764 4.397233 4.834136 0.000000 9.090159 4.189430 3.022024 4.625429 2.710509 4.202274 4.940991 4.745411 2.171696 3.443131 1.097166 3.901847 2.176122 3.435699 3.779783 5.819391 6.979211 7.384031 2.555164 4.837383 4.499258 5.014580 6.002696 5.516382 5.253267 3.179624 0.000000 11.230283 7.569076 5.531421 7.735511 4.751837 4.941704 4.206584 2.728980 3.437830 2.174232 3.902274 1.097557 3.436713 2.172933 6.911879 9.184449 9.802430 10.121297 5.493064 6.005251 5.015708 4.504584 4.868986 2.516513 2.975571 5.205002 4.999398 0.000000 11.427935 6.668487 5.123954 6.777165 4.717757 5.989298 6.268191 5.473660 3.455988 3.947706 2.178071 3.438782 1.095558 2.184731 6.112542 8.055271 9.240445 9.763846 4.816011 6.858389 6.157783 6.356824 7.318971 5.933780 5.900881 4.906865 2.510206 4.345268 0.000000 12.343605 8.027088 6.083533 8.075817 5.467046 6.262500 5.985820 4.723329 3.936041 3.457799 3.435073 2.176724 2.183623 1.095888 7.360028 9.499286 10.447151 10.925282 5.922639 7.303830 6.352016 6.154264 6.875291 4.795820 5.032790 5.706811 4.346155 2.501956 2.521270 0.000000 5.579837 3.247365 2.548816 1.020824 4.033059 4.788543 5.133649 6.032480 4.800617 5.685904 5.111131 6.664995 6.190346 6.894177 2.110639 2.158754 2.980929 4.007088 4.446964 4.535314 5.812108 4.363810 5.883439 6.459498 6.964395 2.321823 4.815390 7.473088 6.704004 7.830036 0.000000 5.053384 3.793331 4.446161 2.105012 5.796424 6.541797 7.202746 8.228883 6.772704 7.855119 6.885203 8.867060 8.027479 8.953733 3.340899 1.104799 2.171497 3.338114 5.818796 6.028543 7.438070 6.552038 7.851350 8.767692 9.059149 4.557805 6.277168 9.752097 8.354188 9.887602 2.427103 0.000000 4.597119 2.430818 3.937374 2.080017 4.991620 5.668545 6.647752 7.723329 6.186313 7.380690 6.365115 8.513380 7.655538 8.643759 2.577061 1.101947 2.168357 2.646481 4.743907 5.063777 6.395258 6.247237 7.259591 8.446021 8.388426 4.440422 5.675320 9.447476 8.029267 9.650767 2.982797 1.789479 0.000000 3.061188 4.410296 5.030016 3.060764 6.285382 6.452961 6.857807 8.168758 7.460552 8.260026 8.013731 9.436521 9.223620 9.877707 4.036987 2.264720 1.097536 2.131782 6.527554 5.687832 7.398833 6.137397 7.184088 8.586846 8.967341 5.166433 7.659676 10.149965 9.790352 10.865758 3.196501 2.512418 3.119038 0.000000 2.583622 2.837440 4.704506 3.528751 5.390788 5.375903 6.363491 7.724398 6.869136 7.841122 7.479474 9.176018 8.869302 9.638195 3.471363 2.792362 2.168158 1.093268 5.181024 4.412190 5.965388 6.129653 6.610454 8.468603 8.207515 5.409038 7.002643 9.976361 9.461542 10.717474 4.362259 3.740050 2.509788 3.132757 0.000000 0.7603906 0.1072436 0.0978971 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= 209 211 211 211 212 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10011 NPrTT= 50184 LenC2= 8986 LenP2D= 29056. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 6.29D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 211 211 211 211 211 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -740.469982685338 -740.468142903212 0.001839782127 -740.710052726144 -0.241909822932 -740.664879684147 0.045173041997 -740.805003350552 -0.140123666405 -740.820220703949 -0.015217353397 -740.821300295679 -0.001079591730 -740.821479704284 -0.000179408604 -740.821489515335 -0.000009811051 -740.821490884663 -0.000001369328 -740.821491050436 -0.000000165773 -740.821491076320 -0.000000025884 -740.821491077482 -0.000000001163 -740.821491077579 -0.000000000097 -740.821491077609 -0.000000000030 -740.821491077602 0.000000000008 -740.821491078 16 7.287958335192e+02 -4.213677298623e+03 1.496909464020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794425. IVT= 159875 IEndB= 159875 NGot= 402653184 MDV= 132897500 LenX= 132897500 LenY= 132850834 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.83562345e-01 -6.02549500e-01 -1.45896497e+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 35 8 7 7 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 -0.016365474 -0.010066334 0.008690331 -0.005167675 0.029625175 0.055440161 -0.003205592 0.012873847 0.008513150 0.002364079 -0.000474031 0.011749223 -0.013199272 -0.007674239 0.008320415 -0.003309516 -0.004322377 0.008332737 0.001170479 -0.007602585 -0.002033467 0.005233560 -0.010647574 -0.002691194 -0.005508069 -0.001770995 0.004491957 0.005804168 -0.004244338 -0.003558770 -0.007544837 0.007460514 0.004284399 0.001594264 -0.000163200 -0.001143277 -0.000925618 0.009410332 0.001807294 0.010089497 0.006279311 -0.002093923 0.003330996 -0.031418703 -0.061642204 0.012456054 0.015701845 -0.004196415 0.000705635 0.010595676 -0.021324490 0.006588500 -0.001675180 0.018668137 0.001928059 -0.001784099 -0.016243049 0.000026497 0.003433096 0.000008805 0.002724839 -0.000216333 -0.000958359 -0.001000496 0.001306442 -0.001861166 -0.000153302 0.000327990 -0.000165080 0.000425535 0.001057385 0.001188286 -0.001783326 -0.001070218 -0.000595165 -0.001761565 0.000103213 -0.004324350 -0.000235523 -0.000888466 0.000438129 0.004656305 -0.003432108 -0.002379221 -0.000056837 0.005117375 0.001234191 0.004224368 0.002875685 -0.000839786 0.003531468 -0.003258019 -0.003431716 -0.000385958 -0.003455887 0.004922080 -0.000092071 -0.010023828 -0.007028726 -0.006123167 -0.003333845 0.000539536 -0.000036007 0.001354474 -0.002118472 0.061642204 0.011039233 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -740.834778406233 -740.834855505722 -0.000077099490 -740.834853935595 0.000001570127 -740.834856114782 -0.000002179187 -740.834856139250 -0.000000024468 -740.834856154641 -0.000000015391 -740.834856155329 -0.000000000688 -740.834856155411 -0.000000000082 -740.834856155442 -0.000000000031 -740.834856155 9 7.282162438349e+02 -4.162457800597e+03 1.471613994790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794425. IVT= 159875 IEndB= 159875 NGot= 402653184 MDV= 132897500 LenX= 132897500 LenY= 132850834 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= 23220 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 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 -18.723506 -14.024811 -14.019182 -10.020877 -9.949983 -9.947123 -9.941523 -9.919649 -9.917203 -9.914716 -9.908667 -9.907190 -9.906309 -9.905184 -9.901916 -9.895397 -9.889830 -0.952218 -0.850274 -0.835377 -0.783916 -0.761800 -0.734281 -0.706875 -0.691678 -0.671296 -0.650265 -0.620194 -0.575977 -0.556215 -0.545786 -0.538793 -0.524486 -0.508689 -0.495043 -0.459477 -0.439111 -0.428348 -0.423203 -0.416599 -0.409192 -0.399984 -0.395758 -0.381388 -0.371526 -0.364644 -0.351981 -0.350582 -0.344338 -0.335444 -0.331442 -0.325344 -0.313758 -0.311277 -0.292872 -0.291744 -0.279787 -0.275867 -0.248074 -0.230446 -0.225910 -0.220172 -0.213807 -0.208740 -0.200589 -0.045348 -0.042632 -0.039327 -0.038035 0.010454 0.036345 0.044466 0.053519 0.064821 0.081188 0.083289 0.098080 0.102486 0.107874 0.113268 0.115351 0.122316 0.128981 0.131921 0.136840 0.142116 0.146214 0.151631 0.160436 0.166661 0.168928 0.173159 0.185658 0.191902 0.196232 0.210867 0.213754 0.216589 0.222164 0.233533 0.246631 0.248479 0.250408 0.259529 0.264491 0.281884 0.283389 0.289840 0.295874 0.306936 0.312662 0.313712 0.321529 0.330750 0.341435 0.343323 0.346361 0.348685 0.353131 0.359525 0.368717 0.375430 0.380521 0.385575 0.395326 0.398671 0.403433 0.407523 0.409456 0.419949 0.422890 0.429861 0.431325 0.446162 0.457642 0.463200 0.469074 0.478658 0.483027 0.500566 0.502923 0.517285 0.533034 0.539917 0.551616 0.563292 0.568274 0.590550 0.604912 0.610514 0.625386 0.635916 0.668235 0.680344 0.702352 0.716401 0.744251 0.756042 0.784714 0.787935 0.799993 0.817137 0.825830 0.846546 0.863841 0.892078 0.904256 0.924588 0.931100 0.940214 0.969446 0.973878 0.995555 1.015655 1.042988 1.050139 1.081179 1.091918 1.095486 1.100975 1.117296 1.146222 1.166676 1.176842 1.181601 1.205557 1.230026 1.231738 1.267702 1.295768 1.316977 1.405355 1.408802 1.473039 1.476088 1.549190 1.729664 6.646777 22.317903 22.367013 22.400782 22.530018 22.565238 22.579281 22.580854 22.630076 22.667209 22.673011 22.679862 22.703138 22.710983 22.791740 31.477367 31.525168 41.574427 29.118011 22.046243 22.045597 15.960144 15.957829 15.958913 15.958578 15.956298 15.954750 15.953752 15.955836 15.955674 15.954524 15.954518 15.956869 15.958057 15.956926 2.314597 2.210855 1.832232 1.516608 0.922571 1.417351 1.372422 1.535694 1.574899 1.575250 1.567222 1.540458 1.450476 1.440564 1.582932 1.305624 1.372707 1.415125 1.151764 1.308198 1.168031 1.172646 1.109802 1.186150 1.293443 1.270829 1.292216 1.245942 1.332919 1.389277 1.614619 1.308203 1.550832 1.270769 1.273193 1.087989 1.353967 1.126286 0.860639 1.419907 1.436292 0.748216 1.280610 1.351253 1.233970 1.869412 1.960376 1.890267 1.418439 1.401463 1.393162 1.436588 2.205119 1.045544 0.504582 0.286813 0.504635 1.358554 1.476216 1.147725 1.267934 1.289466 1.146932 1.166751 1.260388 1.450554 1.133244 1.105363 1.143894 1.399553 1.367024 1.158953 1.348768 1.124378 1.294150 1.336488 1.466323 1.434776 1.654146 1.523392 1.493539 1.246670 1.204518 1.183047 1.212696 1.416784 1.399413 1.353187 1.365937 1.475969 1.392222 1.276660 1.572323 1.547536 1.659453 1.550045 1.574634 1.512507 1.774349 1.838630 1.831047 1.485378 1.861049 1.693192 1.947027 1.599766 1.964654 1.595713 1.919416 1.957388 1.929512 1.748884 1.929326 2.206181 2.100920 2.052291 1.905811 1.851550 1.315469 1.563662 1.663256 2.190225 2.273759 2.344742 2.171647 1.953391 2.805381 2.507568 1.946353 2.129693 2.187570 2.162183 2.222728 2.354738 2.664707 2.188283 2.304195 2.444717 2.350212 2.427556 2.396419 2.268802 2.372070 2.639787 2.945766 2.381165 2.728813 2.777267 2.992402 2.925636 2.923467 2.919789 2.938464 3.000703 2.932104 2.910085 2.857585 2.859837 2.951365 2.802407 2.708554 2.818811 2.644208 2.688379 2.777836 2.685694 2.682378 2.702201 2.801384 3.123118 2.701989 3.006132 2.754772 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-2.15044 -1.52429 -1.74740 1.07035 0.32366 -1.14577 0.32879 -0.48113 0.01422 0.40398 0.04126 0.22249 -0.74605 -0.03020 -0.04925 0.03423 0.00160 -0.04047 0.00731 0.00099 -0.00743 0.04736 -0.00010 -0.00301 -0.00351 -0.00464 0.00033 -0.01557 0.01417 0.00437 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.21356 0.77533 1.20818 1.08729 1.36559 0.43079 0.31322 0.54880 0.01924 0.01699 0.02334 1.13250 0.85923 0.96783 0.86250 1.23816 1.11512 1.03387 0.43006 0.42392 0.26168 1.15914 0.83117 0.81959 0.71497 0.97276 1.16141 0.98059 0.15415 0.46017 0.18541 1.15914 0.83120 0.82018 0.70621 0.96290 1.18309 0.96642 0.17085 0.45311 0.14197 1.17435 0.81400 0.72778 0.64872 0.82877 0.89251 0.87469 0.00659 0.08427 0.12517 1.17429 0.81418 0.72290 0.64258 0.93081 0.84817 0.88437 0.23748 0.06133 0.11803 1.17428 0.81426 0.72134 0.63255 0.85633 0.91361 0.89039 0.07114 0.21444 0.14326 1.17425 0.81418 0.72167 0.65840 0.88363 0.87170 0.92285 0.12593 0.14308 0.23598 1.17436 0.81381 0.74686 0.46480 0.88632 0.91242 0.79364 -0.10466 -0.10392 0.18011 1.17441 0.81384 0.75377 0.44139 0.90217 0.89618 0.77776 -0.12441 -0.05673 0.15333 1.17439 0.81401 0.75275 0.54866 0.91091 0.91861 0.78391 0.12167 0.12041 0.23901 1.17438 0.81403 0.75086 0.55299 0.90408 0.91948 0.79330 0.11671 0.11494 0.24557 1.17440 0.81415 0.75349 0.52892 0.89774 0.92706 0.78336 0.02371 0.14493 0.20332 1.17442 0.81415 0.75492 0.53297 0.91583 0.90822 0.77966 0.15042 0.00312 0.20994 1.17449 0.81446 0.79293 0.11478 0.85259 0.78833 0.85471 0.07972 0.14163 0.05697 1.17430 0.81428 0.73287 0.66941 0.76514 0.89755 0.98075 0.04799 0.14646 0.24133 1.17447 0.81415 0.76085 0.42778 0.80802 0.84782 0.92458 0.13975 0.00184 0.08262 1.17463 0.81411 0.75900 0.70388 0.77905 0.76917 0.96597 0.20340 0.10987 0.21448 0.51065 0.21351 0.51231 0.24086 0.51250 0.28398 0.51335 0.28273 0.51465 0.26867 0.51352 0.26413 0.51057 0.26102 0.49560 0.20884 0.51568 0.23347 0.51639 0.24989 0.51604 0.25492 0.51617 0.25568 0.49831 0.22025 0.51358 0.25862 0.50693 0.23226 0.51163 0.25098 0.50412 0.20535 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 Br O N N 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 -0.002353 -0.324869 -0.439360 -0.395073 -0.176834 -0.434137 -0.431596 -0.551676 0.236265 0.268296 -0.384307 -0.386349 -0.251089 -0.243651 0.329393 -0.470085 0.018123 -0.493539 0.275836 0.246828 0.203517 0.203927 0.216685 0.222351 0.228416 0.295562 0.250854 0.233718 0.229036 0.228148 0.281435 0.227798 0.260812 0.237394 0.290524 0.00000 1.17791393e+00 5.11773547e-01 -1.47632588e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9940 1.3008 -3.7524 4.9736 -125.5672 -110.3795 -114.4024 -9.8018 5.5343 -3.2919 -8.7842 6.4035 2.3807 -9.8018 5.5343 -3.2919 307.4415 68.4135 -5.9677 74.4676 66.9887 -32.7207 42.1322 23.3187 2.1308 13.0573 -9740.2013 -1547.6736 -407.5901 -471.8056 -62.5565 -310.2799 13.8995 26.5072 -9.6181 -1724.9837 -1601.7192 -332.9669 -7.8848 15.8434 -139.0177 0 -740.8348562 9.868E-9 3.003E-5 -6.5308214,4.7608583,1.769963,-7.2873717,4.1146094,-2.4474415 C01 [X(C14H17Br1N2O1)] 1.1779139 0.5117735 -1.4763259 @ -0.000006597 -0.000010317 -0.000009724 0.000014026 0.000016552 0.000016491 -0.000128455 -0.000056153 0.000130921 -0.000015759 0.000029816 -0.000013953 0.000063427 -0.000041612 -0.000086769 0.000076006 0.000020824 0.000059510 -0.000019091 0.000001345 -0.000006888 0.000002851 0.000011689 -0.000009961 0.000012122 -0.000005401 0.000012172 0.000006309 -0.000033858 0.000006460 -0.000042488 -0.000016526 0.000008501 0.000003448 0.000005898 -0.000011008 0.000010254 0.000021943 0.000001984 0.000003145 0.000011734 0.000003710 0.000020904 -0.000013561 -0.000036558 0.000044746 -0.000069579 -0.000003513 -0.000003262 0.000036518 0.000027034 0.000006990 0.000025476 -0.000007577 -0.000056650 0.000003559 0.000034317 -0.000028361 0.000012030 -0.000012193 -0.000012959 0.000003336 -0.000020451 -0.000004464 0.000004376 -0.000002876 0.000003125 -0.000009039 -0.000000116 0.000005680 -0.000007357 0.000007007 -0.000015904 -0.000006499 0.000002880 0.000037989 0.000042444 -0.000046177 0.000018536 0.000009502 -0.000003098 0.000005228 0.000002623 0.000000849 0.000000359 0.000004895 0.000004528 0.000010675 0.000001288 0.000001303 0.000004137 0.000024734 -0.000029005 -0.000000431 -0.000017040 -0.000006730 -0.000013704 0.000021083 0.000003407 0.000000616 -0.000007503 -0.000007049 -0.000002447 -0.000017220 -0.000007427 292.0665999999998 AuxInfo=1/0/N:14,13,7,17,12,8,11,6,18,16,10,9,5,15,1,4,3,2/CRV:1.3,2.3,4.3,5.3,7.3,9.3,11.3,12.3,14.3,18.1/rA:35BrO1NNCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5;s8s9;s9;s10;s11;s12s13;s2s3s4;s4;s16;s1s17;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s4;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000299627 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H17BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.0665999999998 0 1 AuxInfo=1/0/N:14,13,7,17,12,8,11,6,18,16,10,9,5,15,1,4,3,2/CRV:1.3,2.3,4.3,5.3,7.3,9.3,11.3,12.3,14.3,18.1/rA:35BrO1NNCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5;s8s9;s9;s10;s11;s12s13;s2s3s4;s4;s16;s1s17;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s4;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17685.inp" -scrdir="/scratch/" chk=000299627-Freq.chk nprocshared=4 mem=3GB #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 000299627 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 79 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 (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| 0.000201 0.000066 0.152928 0.029154 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.365474e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1221.7927490599 215 495 215 65 65 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 35 35 35 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 0 292.0665999999998 AuxInfo=1/0/N:14,13,7,17,12,8,11,6,18,16,10,9,5,15,1,4,3,2/CRV:1.3,2.3,4.3,5.3,7.3,9.3,11.3,12.3,14.3,18.1/rA:35BrO1NNCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5;s8s9;s9;s10;s11;s12s13;s2s3s4;s4;s16;s1s17;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s4;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.089521 0.000000 6.353165 2.338247 0.000000 5.110598 2.340801 2.360788 0.000000 7.111754 2.849260 1.486544 3.749399 0.000000 6.707751 3.421142 2.512219 4.510249 1.548780 0.000000 7.261465 4.650295 3.175263 5.147304 2.548522 1.541428 0.000000 8.776289 5.673130 3.913669 6.131684 3.031341 2.525486 1.543729 0.000000 8.549048 4.241241 2.450081 4.749334 1.531744 2.563693 2.916234 2.576574 0.000000 9.239121 5.409564 3.478246 5.786067 2.581729 2.908323 2.560412 1.526579 1.423224 0.000000 9.382667 4.696384 3.099338 5.060177 2.539896 3.863321 4.326776 3.869488 1.419284 2.455711 0.000000 10.599217 6.656333 4.649788 6.866054 3.868720 4.321219 3.861255 2.547015 2.446144 1.419979 2.804719 0.000000 10.721933 6.096180 4.383493 6.274118 3.850533 5.016281 5.204646 4.378187 2.465121 2.852172 1.409346 2.443053 0.000000 11.277711 6.955007 5.025774 7.085875 4.371178 5.199321 5.013997 3.855637 2.840177 2.468646 2.438824 1.409734 1.415966 0.000000 5.355292 1.273983 1.390408 1.402332 2.503742 3.292669 4.197289 5.163692 3.713204 4.826532 4.172518 6.013532 5.509790 6.308735 0.000000 4.361818 2.806047 3.720000 1.473933 4.982442 5.601854 6.352591 7.461630 6.113078 7.190903 6.382221 8.307795 7.624265 8.507555 2.481176 0.000000 2.925502 3.450200 4.453719 2.504927 5.622113 5.847548 6.474380 7.782290 6.890466 7.804448 7.410721 9.024670 8.688712 9.425925 3.288309 1.529493 0.000000 1.962486 3.388693 4.842302 3.356826 5.736720 5.706101 6.473363 7.877907 7.156733 8.048879 7.801767 9.363841 9.152540 9.862443 3.654995 2.508701 1.350538 0.000000 7.192634 2.483537 2.079474 3.939987 1.106273 2.166206 3.482113 3.929052 2.172372 3.381054 2.734643 4.550998 4.103467 4.847934 2.586058 4.978840 5.719062 5.713501 0.000000 5.655419 2.902483 2.649288 4.132714 2.167937 1.103944 2.203845 3.500930 3.492173 3.968261 4.687923 5.387534 5.937912 6.228292 2.971077 5.011950 5.050715 4.751700 2.539585 0.000000 7.373132 4.015912 3.436941 5.450334 2.175290 1.109001 2.177664 2.733852 2.920159 3.143810 4.135759 4.451074 5.200589 5.328544 4.141758 6.468016 6.721451 6.436660 2.402448 1.781514 0.000000 6.875883 4.559716 2.844473 4.548533 2.767971 2.176340 1.108767 2.190357 3.155903 2.923310 4.456623 4.135128 5.332920 5.198012 3.854804 5.789006 5.886526 6.067549 3.812718 2.560284 3.092030 0.000000 7.196324 5.283076 4.111940 5.873327 3.511109 2.189540 1.105675 2.183818 3.978585 3.502610 5.396774 4.707055 6.244237 5.953629 4.959430 6.952820 6.851029 6.697493 4.328586 2.519056 2.552737 1.778578 0.000000 9.303604 6.545241 4.625880 6.710260 3.976904 3.492595 2.196082 1.107084 3.400688 2.165827 4.571831 2.712136 4.858290 4.092021 5.903362 8.067111 8.327453 8.507248 4.947059 4.363780 3.787148 2.487083 2.578365 0.000000 9.287095 6.180921 4.698882 6.958069 3.572660 2.854097 2.169969 1.110580 3.162209 2.154018 4.387316 2.949194 4.829912 4.240831 5.866648 8.228451 8.512308 8.464785 4.263142 3.823461 2.616551 3.087098 2.437708 1.771897 0.000000 6.838938 3.251373 1.020695 2.551269 2.159966 3.125564 3.339956 3.892637 2.556761 3.371490 3.096981 4.370319 4.174483 4.712145 2.107823 4.019838 4.778017 5.376807 2.930693 3.393062 4.100288 2.755190 4.322764 4.397232 4.834135 0.000000 9.090159 4.189429 3.022024 4.625428 2.710508 4.202274 4.940990 4.745411 2.171696 3.443131 1.097166 3.901847 2.176122 3.435699 3.779782 5.819390 6.979210 7.384030 2.555164 4.837383 4.499258 5.014580 6.002696 5.516381 5.253266 3.179623 0.000000 11.230283 7.569076 5.531421 7.735511 4.751836 4.941703 4.206584 2.728980 3.437829 2.174231 3.902274 1.097557 3.436713 2.172933 6.911879 9.184448 9.802430 10.121297 5.493064 6.005251 5.015707 4.504584 4.868985 2.516513 2.975570 5.205002 4.999398 0.000000 11.427935 6.668488 5.123954 6.777165 4.717756 5.989298 6.268191 5.473660 3.455988 3.947706 2.178071 3.438782 1.095558 2.184732 6.112541 8.055271 9.240445 9.763846 4.816011 6.858389 6.157783 6.356824 7.318971 5.933780 5.900881 4.906865 2.510206 4.345268 0.000000 12.343605 8.027088 6.083534 8.075817 5.467046 6.262500 5.985820 4.723329 3.936041 3.457799 3.435073 2.176724 2.183624 1.095888 7.360028 9.499287 10.447152 10.925282 5.922639 7.303830 6.352016 6.154265 6.875291 4.795820 5.032790 5.706811 4.346155 2.501956 2.521270 0.000000 5.579837 3.247364 2.548815 1.020823 4.033060 4.788543 5.133649 6.032480 4.800618 5.685905 5.111131 6.664995 6.190346 6.894177 2.110639 2.158754 2.980929 4.007088 4.446964 4.535315 5.812108 4.363810 5.883440 6.459499 6.964395 2.321824 4.815390 7.473088 6.704004 7.830037 0.000000 5.053383 3.793331 4.446160 2.105012 5.796423 6.541797 7.202746 8.228882 6.772704 7.855120 6.885202 8.867060 8.027479 8.953733 3.340899 1.104799 2.171497 3.338113 5.818796 6.028543 7.438070 6.552038 7.851350 8.767691 9.059148 4.557805 6.277168 9.752097 8.354188 9.887603 2.427102 0.000000 4.597119 2.430818 3.937373 2.080017 4.991620 5.668545 6.647751 7.723329 6.186313 7.380690 6.365115 8.513380 7.655538 8.643758 2.577061 1.101947 2.168357 2.646482 4.743907 5.063777 6.395258 6.247237 7.259591 8.446020 8.388426 4.440421 5.675319 9.447476 8.029267 9.650767 2.982796 1.789478 0.000000 3.061187 4.410295 5.030016 3.060764 6.285382 6.452961 6.857807 8.168757 7.460552 8.260026 8.013731 9.436521 9.223620 9.877707 4.036987 2.264720 1.097537 2.131782 6.527554 5.687833 7.398832 6.137397 7.184088 8.586846 8.967341 5.166434 7.659675 10.149965 9.790352 10.865758 3.196501 2.512418 3.119038 0.000000 2.583622 2.837440 4.704507 3.528752 5.390789 5.375904 6.363492 7.724398 6.869136 7.841123 7.479474 9.176018 8.869302 9.638195 3.471363 2.792362 2.168158 1.093268 5.181025 4.412191 5.965388 6.129654 6.610454 8.468603 8.207516 5.409038 7.002643 9.976362 9.461543 10.717475 4.362259 3.740049 2.509789 3.132757 0.000000 C14H17BrN2O 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 0 292.0665999999998 AuxInfo=1/0/N:14,13,7,17,12,8,11,6,18,16,10,9,5,15,1,4,3,2/CRV:1.3,2.3,4.3,5.3,7.3,9.3,11.3,12.3,14.3,18.1/rA:35BrO1NNCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5;s8s9;s9;s10;s11;s12s13;s2s3s4;s4;s16;s1s17;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s4;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7603907 0.1072436 0.0978971 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= 10011 NPrTT= 50184 LenC2= 8986 LenP2D= 29056. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 6.29D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 211 211 211 211 211 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -740.489958709864 -740.406753294752 0.083205415112 -740.695376926660 -0.288623631908 -740.677522214960 0.017854711700 -740.788182305987 -0.110660091027 -740.833477165988 -0.045294860001 -740.834479247256 -0.001002081267 -740.834840057938 -0.000360810682 -740.834849313037 -0.000009255099 -740.834850040685 -0.000000727649 -740.834850133986 -0.000000093301 -740.834850149827 -0.000000015841 -740.834850153241 -0.000000003414 -740.834850153556 -0.000000000315 -740.834850153582 -0.000000000025 -740.834850153546 0.000000000036 -740.834850154 16 7.282164514870e+02 -4.162458394307e+03 1.471614343607e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=274794781. IVT= 160231 IEndB= 160231 NGot= 402653184 MDV= 132897144 LenX= 132897144 LenY= 132850478 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652615 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=274645078. 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 107 vectors produced by pass 0 Test12= 9.75D-15 1.00D-09 XBig12= 3.23D+02 6.49D+00. AX will form 107 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.75D-15 1.00D-09 XBig12= 6.31D+01 2.39D+00. 105 vectors produced by pass 2 Test12= 9.75D-15 1.00D-09 XBig12= 2.78D-01 6.01D-02. 105 vectors produced by pass 3 Test12= 9.75D-15 1.00D-09 XBig12= 7.17D-05 8.45D-04. 67 vectors produced by pass 4 Test12= 9.75D-15 1.00D-09 XBig12= 1.36D-08 9.59D-06. 4 vectors produced by pass 5 Test12= 9.75D-15 1.00D-09 XBig12= 1.18D-12 1.01D-07. 3 vectors produced by pass 6 Test12= 9.75D-15 1.00D-09 XBig12= 6.34D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 496 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.263 21.493 179.440 14.233 -1.214 123.029 352.355 43.418 327.317 47.247 -0.840 243.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2486.400S 2018-04-19T19:00:22.000+02:00 -18.72349 -14.02481 -14.01919 -10.02087 -9.94997 -9.94712 -9.94152 -9.91965 -9.91720 -9.91471 -9.90866 -9.90719 -9.90630 -9.90517 -9.90192 -9.89540 -9.88983 -0.95221 -0.85027 -0.83538 -0.78391 -0.76179 -0.73428 -0.70687 -0.69167 -0.67129 -0.65026 -0.62019 -0.57598 -0.55622 -0.54578 -0.53879 -0.52448 -0.50869 -0.49504 -0.45947 -0.43911 -0.42834 -0.42320 -0.41660 -0.40919 -0.39999 -0.39576 -0.38139 -0.37152 -0.36464 -0.35198 -0.35058 -0.34434 -0.33544 -0.33144 -0.32534 -0.31375 -0.31127 -0.29287 -0.29173 -0.27979 -0.27587 -0.24807 -0.23044 -0.22591 -0.22017 -0.21379 -0.20873 -0.20059 -0.04534 -0.04262 -0.03931 -0.03803 0.01047 0.03637 0.04447 0.05361 0.06490 0.08119 0.08329 0.09808 0.10250 0.10788 0.11327 0.11535 0.12231 0.12896 0.13193 0.13684 0.14212 0.14621 0.15162 0.16045 0.16667 0.16893 0.17315 0.18567 0.19191 0.19624 0.21087 0.21376 0.21659 0.22215 0.23354 0.24665 0.24846 0.25044 0.25956 0.26450 0.28194 0.28338 0.28987 0.29588 0.30696 0.31268 0.31372 0.32152 0.33078 0.34143 0.34334 0.34638 0.34870 0.35313 0.35953 0.36871 0.37546 0.38053 0.38557 0.39534 0.39866 0.40341 0.40754 0.40948 0.41994 0.42287 0.42988 0.43134 0.44619 0.45767 0.46323 0.46911 0.47870 0.48301 0.50057 0.50295 0.51734 0.53304 0.53991 0.55163 0.56329 0.56830 0.59054 0.60491 0.61055 0.62537 0.63596 0.66829 0.68037 0.70235 0.71643 0.74422 0.75603 0.78474 0.78796 0.80007 0.81713 0.82585 0.84656 0.86384 0.89208 0.90424 0.92460 0.93111 0.94021 0.96944 0.97390 0.99557 1.01565 1.04301 1.05016 1.08116 1.09193 1.09551 1.10098 1.11730 1.14623 1.16667 1.17685 1.18160 1.20557 1.23007 1.23175 1.26771 1.29577 1.31695 1.40535 1.40880 1.47304 1.47612 1.54915 1.72970 6.64678 22.31791 22.36702 22.40079 22.53002 22.56524 22.57929 22.58086 22.63007 22.66721 22.67302 22.67986 22.70314 22.71099 22.79175 31.47736 31.52516 41.57444 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 Br O N N 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 -0.002323 -0.324900 -0.439444 -0.395162 -0.176670 -0.434233 -0.431554 -0.551778 0.236372 0.268273 -0.384349 -0.386305 -0.251064 -0.243742 0.329508 -0.470050 0.017852 -0.493194 0.275843 0.246830 0.203547 0.203916 0.216686 0.222358 0.228446 0.295557 0.250841 0.233703 0.229008 0.228167 0.281429 0.227832 0.260819 0.237406 0.290372 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 Br O N N C C C C C C C C C C C C C C -0.002323 -0.324900 -0.143886 -0.113732 0.099173 0.016145 -0.010952 -0.100974 0.236372 0.268273 -0.133508 -0.152602 -0.022056 -0.015575 0.329508 0.018601 0.255258 -0.202822 0.00000 -1.23125080e+00 -3.80435319e-01 -1.47231255e+00 2.38262511e+02 2.14930016e+01 1.79440350e+02 1.42334621e+01 -1.21398793e+00 1.23028583e+02 -9.2356 -2.3084 -0.0006 -0.0002 0.0002 4.4222 10.1417 12.5524 36.2171 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9755 12.4719 36.0893 53.3327 63.3732 85.4165 107.5462 142.3746 153.6538 175.2171 214.9202 241.1293 248.9316 289.6018 302.0214 318.0328 333.2538 370.6990 408.5731 434.9375 466.6220 487.3975 500.4879 530.6074 562.6089 586.8216 633.1575 656.3400 690.1317 714.9985 725.6505 742.1867 773.7359 784.3477 813.1427 845.4365 876.2814 887.6384 905.4203 924.7079 940.1780 956.3981 969.5378 990.9420 991.8534 1021.9813 1035.2529 1050.8439 1082.7242 1097.1504 1114.1977 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