Gaussian 09 GINC-KIMIK2024 CBGUSER 000229136 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 280.0525999999998 0 1 AuxInfo=1/0/N:10,11,12,7,8,13,9,6,5,14,17,16,4,15,1,3,2/CRV:3.3,7.3,14.3,16.1/rA:40BrOO1CCCCCC3CCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7;s8;s9s10;s11;s13;s2s3s14;s2;s1s16;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1556.inp" -scrdir="/scratch/" chk=000229136.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 000229136 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 10 10 10 11 11 11 12 13 13 13 14 14 14 16 16 16 17 17 17 15 16 15 5 6 9 18 8 19 20 7 21 22 10 25 26 11 23 24 12 27 12 28 29 13 30 31 32 14 33 34 15 35 36 17 37 38 39 40 1.9617 1.3912 1.451 1.2045 1.5434 1.5437 1.5096 1.1215 1.5337 1.1076 1.1069 1.5337 1.1047 1.1066 1.5366 1.1071 1.1052 1.535 1.1073 1.1077 1.3364 1.0886 1.5003 1.108 1.1107 1.5332 1.1073 1.1075 1.0892 1.5326 1.1082 1.1106 1.4999 1.1137 1.1119 1.5181 1.1068 1.1096 1.106 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 5 6 6 9 4 4 4 8 8 19 4 4 4 7 7 21 6 6 6 10 10 25 5 5 5 11 11 23 4 4 12 7 7 7 12 12 28 8 8 8 13 13 30 9 9 10 11 11 11 14 14 33 13 13 13 15 15 35 2 2 3 2 2 2 17 17 37 1 1 1 16 16 39 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 6 9 18 9 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 25 26 25 26 26 11 23 24 23 24 24 12 27 27 12 28 29 28 29 29 13 30 31 30 31 31 10 32 32 14 33 34 33 34 34 15 35 36 35 36 36 3 14 14 17 37 38 37 38 38 16 39 40 39 40 40 117.7879 111.2984 110.2867 108.6582 111.2074 108.2942 106.9431 112.354 109.4235 109.649 109.4658 110.165 105.5557 110.7556 110.0561 109.8072 110.1892 109.7063 106.2251 110.9078 109.7834 110.1563 109.6284 110.0645 106.1896 111.3215 109.8919 109.9574 109.9554 109.8037 105.7621 123.5256 115.1759 121.2804 112.4721 109.7643 109.8351 110.0689 108.597 105.8845 111.1415 109.8732 109.7674 110.0611 110.0275 105.8343 123.6763 121.5098 114.8077 111.2 110.1777 110.2942 109.8702 109.6018 105.5441 111.0739 110.7548 111.0208 108.1182 110.4767 105.2038 121.4131 107.6591 130.9194 107.7209 103.0182 109.9856 112.0706 113.1012 110.4203 110.6364 106.5069 107.4557 111.4404 111.8422 108.7329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 16 16 15 15 15 6 6 6 9 9 9 18 18 18 5 5 5 9 9 9 18 18 18 5 5 6 6 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 25 25 25 26 26 26 5 5 5 23 23 23 24 24 24 4 4 27 27 7 7 28 28 29 29 8 8 8 30 30 30 31 31 31 11 11 11 33 33 33 34 34 34 13 13 35 35 36 36 2 2 2 37 37 37 38 38 38 2 2 2 2 2 4 4 4 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 3 14 17 37 38 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 12 27 12 27 12 27 11 23 24 11 23 24 11 23 24 10 25 26 10 25 26 10 25 26 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 10 32 10 32 9 32 9 32 9 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 2 3 2 3 2 3 1 39 40 1 39 40 1 39 40 -10.7109 170.2354 -100.0927 141.3035 23.5841 68.0436 -170.1485 -54.8178 -168.0355 -46.2276 69.1031 -51.1154 70.6925 -173.9768 170.03 -67.8795 48.7131 46.6329 168.7234 -74.684 -70.594 51.4965 168.0891 -142.3001 39.2303 -18.3267 163.2037 99.7196 -78.75 177.816 55.7538 -60.2689 56.0322 -66.03 177.9473 -59.6134 178.3244 62.3017 -60.4897 60.8132 177.4072 177.4977 -61.1995 55.3946 60.8868 -177.8104 -61.2163 43.259 166.1622 -77.8114 -78.135 44.7683 160.7947 165.4156 -71.6812 44.3452 179.6472 -58.2903 57.6991 -58.3274 63.7352 179.7245 57.643 179.7056 -64.305 2.1915 -178.7583 -179.4291 -0.3789 -14.7552 166.1368 -137.4874 43.4047 107.0214 -72.0865 179.713 57.6442 -58.4784 57.7597 -64.3091 179.5683 -58.4903 179.4409 63.3183 175.4808 55.32 -61.1721 -62.2721 177.5671 61.075 53.2702 -66.8906 176.6172 147.5026 -31.4286 -90.7842 90.2847 23.844 -155.0871 63.6339 -54.6655 -176.6121 176.2617 57.9622 -63.9843 -58.1282 -176.4277 61.6258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 240 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 40 40 40 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= 10878 NPrTT= 53386 LenC2= 8755 LenP2D= 27575. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 1.51D-03 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00101 0.00263 0.00291 0.00322 0.00325 0.00420 0.00499 0.00511 0.00567 0.01202 0.01313 0.01781 0.02010 0.02986 0.03053 0.03420 0.03453 0.03482 0.03545 0.03808 0.03850 0.04224 0.04309 0.04670 0.04757 0.04772 0.04786 0.04800 0.04928 0.05089 0.05300 0.05320 0.05507 0.05661 0.05858 0.05927 0.06252 0.07738 0.08038 0.08130 0.08287 0.08334 0.08385 0.08545 0.09325 0.09673 0.10024 0.11081 0.12053 0.12164 0.12195 0.12244 0.12369 0.13190 0.13781 0.14871 0.15210 0.15660 0.15995 0.16017 0.16141 0.18180 0.19440 0.21331 0.21482 0.21754 0.21854 0.21969 0.22016 0.22179 0.23036 0.24525 0.25442 0.27140 0.28026 0.28099 0.28338 0.28813 0.28992 0.29120 0.29125 0.29801 0.30916 0.31415 0.31712 0.32064 0.32261 0.32399 0.32443 0.32533 0.32559 0.32781 0.32816 0.32849 0.32864 0.32880 0.32889 0.32901 0.32917 0.32949 0.32954 0.32993 0.33060 0.33124 0.33178 0.33277 0.34633 0.34936 0.35507 0.37448 0.51880 0.55953 0.92204 RFO step: Lambda=-1.52803726D-08. 1 2 3 0.00142378 0.00000150 0.00000000 0.00000068 0.00000003 0.00000003 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 D102 D103 D104 D105 D106 D107 D108 3.82950 2.66592 2.79922 2.36080 2.93928 2.93215 2.87937 2.10728 2.92024 2.09893 2.09709 2.92178 2.09072 2.09808 2.92405 2.09484 2.09172 2.91988 2.09881 2.09400 2.56911 2.08049 2.87098 2.09515 2.10006 2.91854 2.09835 2.09837 2.07798 2.91318 2.09336 2.09070 2.86794 2.09699 2.08962 2.87165 2.09443 2.08567 2.07860 2.08105 2.04448 1.96464 1.92859 1.86446 1.93072 1.88607 1.88599 1.99167 1.89711 1.90106 1.89903 1.91350 1.85662 1.94686 1.92473 1.89736 1.91977 1.90587 1.86730 1.93777 1.90266 1.92768 1.90447 1.92254 1.86713 1.97260 1.90628 1.91745 1.90775 1.89976 1.85636 2.17062 2.03004 2.08246 1.94710 1.92446 1.92032 1.91447 1.90991 1.84483 1.96712 1.90776 1.90612 1.91591 1.90866 1.85486 2.15222 2.08419 2.04677 1.96016 1.91474 1.91825 1.91081 1.90469 1.85202 1.97450 1.92407 1.95024 1.86724 1.89680 1.84465 2.14542 1.91959 2.21807 1.89607 1.87263 1.91373 1.90361 1.97182 1.90338 1.95019 1.83599 1.83939 1.95687 1.93984 1.93566 -0.07606 3.05109 -2.40946 1.81803 -0.24688 1.07981 -3.08062 -1.06457 -3.03509 -0.91234 1.10371 -0.98762 1.13513 -3.13201 2.94011 -1.20444 0.83761 0.77301 2.91164 -1.32950 -1.28837 0.85027 2.89231 -2.42125 0.70877 -0.23364 2.89637 1.82778 -1.32539 3.05097 0.92324 -1.10668 0.92928 -1.19846 3.05482 -1.09461 3.06084 1.03093 -1.07734 1.02120 3.06787 3.06436 -1.12028 0.92640 1.02016 3.11870 -1.11781 0.77723 2.90907 -1.34594 -1.32024 0.81160 2.83977 2.91817 -1.23317 0.79500 3.10674 -1.04092 0.98164 -1.04954 1.08598 3.10854 0.97128 3.10680 -1.15382 -0.03613 3.11049 3.11736 -0.01921 -0.24080 2.89587 -2.37838 0.75829 1.88839 -1.25813 3.12850 0.99925 -1.03077 0.99757 -1.13168 3.12148 -1.03102 3.12291 1.09289 3.03599 0.94612 -1.09969 -1.11570 3.07761 1.03180 0.90436 -1.18551 3.05186 2.88605 -0.27074 -1.27498 1.85142 0.70925 -2.44754 1.24063 -0.81566 -2.99318 -3.00665 1.22025 -0.95727 -0.88692 -2.94321 1.16246 0.00000 -0.00006 0.00002 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -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 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-0.00007 -0.00008 -0.00009 -0.00005 -0.00006 -0.00007 -0.00007 -0.00009 -0.00009 -0.00007 -0.00008 -0.00009 0.00006 0.00007 0.00009 0.00008 0.00008 0.00010 0.00008 0.00008 0.00010 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 -0.00002 0.00001 -0.00005 -0.00001 -0.00003 -0.00007 -0.00004 -0.00007 -0.00005 -0.00008 0.00014 0.00013 0.00015 0.00014 0.00013 0.00015 0.00016 0.00015 0.00017 -0.00004 -0.00003 0.00000 -0.00004 -0.00004 0.00000 -0.00003 -0.00003 0.00001 0.00012 0.00016 0.00017 0.00020 0.00007 0.00010 -0.00013 -0.00014 -0.00013 -0.00018 -0.00019 -0.00017 -0.00018 -0.00019 -0.00017 0.00004 -0.00016 0.00014 0.00007 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00010 0.00008 -0.00002 -0.00002 0.00002 0.00000 -0.00006 -0.00002 -0.00005 0.00007 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00004 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00002 -0.00004 -0.00002 0.00005 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00005 -0.00011 0.00006 0.00001 0.00005 0.00010 -0.00014 0.00012 -0.00030 -0.00010 -0.00002 0.00008 0.00019 0.00003 -0.00007 0.00004 -0.00003 0.00001 0.00001 -0.00035 -0.00031 0.00336 0.00348 0.00348 -0.00005 -0.00013 -0.00012 0.00002 -0.00005 -0.00005 -0.00008 -0.00015 -0.00015 -0.00008 -0.00010 -0.00009 -0.00012 -0.00014 -0.00013 -0.00006 -0.00008 -0.00007 0.00004 0.00007 0.00015 0.00017 0.00012 0.00015 -0.00066 -0.00063 -0.00062 -0.00057 -0.00054 -0.00054 -0.00056 -0.00053 -0.00053 -0.00005 -0.00007 -0.00006 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 0.00019 0.00018 0.00023 0.00020 0.00020 0.00024 0.00019 0.00019 0.00023 0.00032 0.00029 0.00029 0.00030 0.00027 0.00027 0.00029 0.00026 0.00026 -0.00001 0.00006 -0.00004 0.00003 -0.00015 -0.00022 -0.00017 -0.00024 -0.00019 -0.00026 -0.00011 -0.00008 -0.00005 -0.00006 -0.00003 0.00000 -0.00007 -0.00003 -0.00001 0.00051 0.00065 0.00062 0.00048 0.00063 0.00060 0.00046 0.00060 0.00057 -0.00231 -0.00226 -0.00239 -0.00235 -0.00241 -0.00237 0.00022 0.00030 0.00031 -0.00008 0.00001 0.00001 0.00021 0.00029 0.00029 3.82954 2.66576 2.79936 2.36087 2.93926 2.93213 2.87935 2.10731 2.92023 2.09893 2.09708 2.92176 2.09071 2.09808 2.92400 2.09484 2.09172 2.91990 2.09881 2.09399 2.56909 2.08048 2.87100 2.09515 2.10006 2.91853 2.09834 2.09836 2.07796 2.91314 2.09337 2.09070 2.86795 2.09703 2.08961 2.87164 2.09440 2.08565 2.07859 2.08106 2.04459 1.96472 1.92857 1.86443 1.93075 1.88607 1.88593 1.99165 1.89706 1.90113 1.89901 1.91352 1.85662 1.94684 1.92471 1.89739 1.91977 1.90587 1.86729 1.93776 1.90265 1.92768 1.90445 1.92255 1.86714 1.97264 1.90627 1.91745 1.90771 1.89977 1.85637 2.17064 2.03002 2.08247 1.94706 1.92449 1.92032 1.91446 1.90990 1.84485 1.96707 1.90774 1.90617 1.91592 1.90868 1.85485 2.15219 2.08418 2.04681 1.96017 1.91473 1.91827 1.91079 1.90472 1.85200 1.97450 1.92406 1.95028 1.86713 1.89686 1.84465 2.14547 1.91968 2.21793 1.89619 1.87234 1.91363 1.90360 1.97191 1.90356 1.95022 1.83592 1.83943 1.95684 1.93985 1.93567 -0.07641 3.05078 -2.40611 1.82151 -0.24340 1.07976 -3.08074 -1.06470 -3.03507 -0.91239 1.10365 -0.98770 1.13498 -3.13216 2.94004 -1.20454 0.83752 0.77289 2.91150 -1.32963 -1.28843 0.85019 2.89224 -2.42120 0.70884 -0.23350 2.89655 1.82790 -1.32524 3.05031 0.92261 -1.10730 0.92871 -1.19899 3.05428 -1.09518 3.06031 1.03040 -1.07740 1.02112 3.06781 3.06435 -1.12032 0.92637 1.02014 3.11866 -1.11784 0.77742 2.90925 -1.34572 -1.32004 0.81180 2.84001 2.91837 -1.23298 0.79523 3.10706 -1.04064 0.98193 -1.04924 1.08625 3.10882 0.97157 3.10706 -1.15356 -0.03615 3.11054 3.11732 -0.01918 -0.24095 2.89565 -2.37855 0.75804 1.88821 -1.25838 3.12839 0.99917 -1.03082 0.99751 -1.13171 3.12148 -1.03109 3.12288 1.09289 3.03650 0.94678 -1.09907 -1.11522 3.07824 1.03240 0.90482 -1.18491 3.05243 2.88375 -0.27300 -1.27737 1.84907 0.70684 -2.44990 1.24085 -0.81535 -2.99287 -3.00672 1.22026 -0.95726 -0.88671 -2.94292 1.16275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000006 0.006033 0.001424 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.374884e-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 10 10 10 11 11 11 12 13 13 13 14 14 14 16 16 16 17 17 17 15 16 15 5 6 9 18 8 19 20 7 21 22 10 25 26 11 23 24 12 27 12 28 29 13 30 31 32 14 33 34 15 35 36 17 37 38 39 40 2.0265 1.4107 1.4813 1.2493 1.5554 1.5516 1.5237 1.1151 1.5453 1.1107 1.1097 1.5461 1.1064 1.1103 1.5473 1.1085 1.1069 1.5451 1.1106 1.1081 1.3595 1.1009 1.5193 1.1087 1.1113 1.5444 1.1104 1.1104 1.0996 1.5416 1.1078 1.1064 1.5176 1.1097 1.1058 1.5196 1.1083 1.1037 1.0999 1.1012 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 5 5 5 6 6 9 4 4 4 8 8 19 4 4 4 7 7 21 6 6 6 10 10 25 5 5 5 11 11 23 4 4 12 7 7 7 12 12 28 8 8 8 13 13 30 9 9 10 11 11 11 14 14 33 13 13 13 15 15 35 2 2 3 2 2 2 17 17 37 1 1 1 16 16 39 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 6 9 18 9 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 25 26 25 26 26 11 23 24 23 24 24 12 27 27 12 28 29 28 29 29 13 30 31 30 31 31 10 32 32 14 33 34 33 34 34 15 35 36 35 36 36 3 14 14 17 37 38 37 38 38 16 39 40 39 40 40 117.1403 112.5655 110.5003 106.8256 110.6223 108.064 108.0593 114.1141 108.6965 108.9229 108.8066 109.6356 106.3768 111.5468 110.279 108.7105 109.9946 109.1984 106.9881 111.0261 109.0142 110.4479 109.118 110.1533 106.9784 113.0216 109.222 109.862 109.306 108.8485 106.3618 124.3675 116.3128 119.3164 111.5603 110.2632 110.0261 109.6911 109.4297 105.7008 112.7076 109.3066 109.2128 109.7737 109.3584 106.2754 123.313 119.4151 117.2714 112.3087 109.7068 109.9075 109.4815 109.1309 106.113 113.1306 110.2412 111.7403 106.9848 108.6788 105.6904 122.9237 109.9842 127.0862 108.6369 107.294 109.6484 109.069 112.9771 109.0556 111.7377 105.1944 105.3893 112.1203 111.1444 110.9051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 16 16 15 15 15 6 6 6 9 9 9 18 18 18 5 5 5 9 9 9 18 18 18 5 5 6 6 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 25 25 25 26 26 26 5 5 5 23 23 23 24 24 24 4 4 27 27 7 7 28 28 29 29 8 8 8 30 30 30 31 31 31 11 11 11 33 33 33 34 34 34 13 13 35 35 36 36 2 2 2 37 37 37 38 38 2 2 2 2 2 4 4 4 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 15 15 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 3 14 17 37 38 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 12 27 12 27 12 27 11 23 24 11 23 24 11 23 24 10 25 26 10 25 26 10 25 26 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 10 32 10 32 9 32 9 32 9 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 2 3 2 3 2 3 1 39 40 1 39 40 1 39 -4.358 174.8145 -138.052 104.1655 -14.1449 61.8688 -176.5065 -60.9956 -173.8979 -52.2732 63.2377 -56.5863 65.0384 -179.4507 168.456 -69.0093 47.9915 44.2901 166.8247 -76.1745 -73.818 48.7166 165.7174 -138.7274 40.6095 -13.3868 165.95 104.7242 -75.939 174.8076 52.8975 -63.408 53.2436 -68.6665 175.028 -62.7168 175.3732 59.0677 -61.7273 58.5104 175.7762 175.5751 -64.1872 53.0786 58.4507 178.6884 -64.0458 44.5319 166.6776 -77.1169 -75.6442 46.5015 162.707 167.199 -70.6554 45.5501 178.003 -59.6406 56.2436 -60.1342 62.2222 178.1065 55.6503 178.0067 -66.1091 -2.0701 178.2177 178.6116 -1.1005 -13.7967 165.9212 -136.2711 43.4467 108.1968 -72.0853 179.2498 57.2527 -59.0587 57.1564 -64.8407 178.8479 -59.0733 178.9296 62.6182 173.9497 54.2089 -63.0075 -63.9251 176.3341 59.1177 51.8161 -67.9247 174.8589 165.3586 -15.5121 -73.0508 106.0786 40.6372 -140.2334 71.0828 -46.7337 -171.4966 -172.2683 69.9153 -54.8477 -50.8168 -168.6332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.0525999999998 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84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21278 0.76942 1.28321 1.36865 1.01366 0.46431 0.55361 0.23949 0.02693 0.02690 0.02664 1.13236 0.85930 0.94924 0.88354 0.98919 1.23503 1.21564 0.15040 0.42834 0.40674 1.13244 0.85921 0.97441 0.83235 1.28288 1.06309 1.06911 0.42267 0.24171 0.31069 1.17430 0.81409 0.72498 0.56545 0.87180 0.88266 0.87707 0.01923 0.03953 0.04937 1.17430 0.81415 0.72398 0.63689 0.86344 0.87947 0.91696 0.05923 0.14323 0.23969 1.17428 0.81423 0.72280 0.62804 0.88181 0.91055 0.87356 0.11846 0.20554 0.12507 1.17427 0.81424 0.72190 0.62911 0.86028 0.88374 0.92020 0.06102 0.14644 0.22903 1.17427 0.81420 0.72309 0.61731 0.86591 0.88131 0.91841 0.04787 0.14140 0.21697 1.17441 0.81403 0.75159 0.50076 0.91123 0.83675 0.85748 0.02725 0.17595 0.20181 1.17426 0.81425 0.72589 0.63327 0.90169 0.88236 0.89634 0.16678 0.10645 0.13633 1.17428 0.81420 0.72327 0.61766 0.86739 0.88067 0.91557 0.04246 0.13880 0.19944 1.17441 0.81414 0.75011 0.51592 0.92851 0.83797 0.83812 0.08898 0.15486 0.11055 1.17427 0.81424 0.72278 0.61829 0.85067 0.88550 0.92988 0.04607 0.12495 0.22636 1.17422 0.81416 0.72463 0.65072 0.86710 0.89274 0.93644 0.07328 0.15002 0.22785 1.17461 0.81385 0.80832 0.23424 0.86002 0.84097 0.75898 0.04645 0.10802 0.11334 1.17438 0.81418 0.74754 0.59651 0.72626 0.92692 0.94935 0.05517 0.11460 0.19042 1.17440 0.81417 0.72848 0.78677 0.90914 0.94608 0.76263 0.19483 0.22261 0.10737 0.50985 0.29191 0.51624 0.28656 0.51451 0.27336 0.51790 0.26894 0.51400 0.28685 0.51474 0.29053 0.51615 0.26555 0.51477 0.27892 0.51623 0.27767 0.52133 0.26720 0.51319 0.27776 0.51060 0.28006 0.51519 0.29079 0.51467 0.28754 0.52102 0.27381 0.51361 0.27750 0.51036 0.26032 0.50384 0.24952 0.50583 0.24663 0.51152 0.25172 0.50287 0.23249 0.50636 0.20501 0.50749 0.21708 0.7476 0.7616 -2.1775 2.4250 -96.2381 -116.8003 -116.0470 2.8998 -16.2335 1.4654 13.4570 -7.1052 -6.3518 2.8998 -16.2335 1.4654 45.6901 -3.4086 -66.9968 -51.3666 -10.9433 -94.0451 -63.9398 -0.7314 -29.8824 9.2655 -13447.4622 -543.3137 -768.2123 -115.7880 -929.5786 8.6714 27.3747 -314.1254 26.7115 -2684.6877 -2836.8701 -215.9482 -2.4545 -107.6195 -22.6720 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.0525999999998 AuxInfo=1/0/N:10,11,12,7,8,13,9,6,5,14,17,16,4,15,1,3,2/CRV:3.3,7.3,14.3,16.1/rA:40BrOO1CCCCCC3CCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7;s8;s9s10;s11;s13;s2s3s14;s2;s1s16;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.365582 0.000000 4.463288 2.338100 0.000000 11.073969 8.878662 7.925665 0.000000 9.680096 7.535024 6.819601 1.555401 0.000000 11.240011 9.293120 8.016186 1.551629 2.584388 0.000000 12.757934 10.801586 9.448372 2.561296 3.944255 1.546139 0.000000 8.585965 6.298606 5.364493 2.602173 1.545324 3.142798 4.627202 0.000000 12.165959 10.049294 9.288428 1.523695 2.529999 2.528750 2.867182 3.928098 0.000000 13.540236 11.685925 10.534355 3.054396 4.386266 2.549817 1.547341 5.452651 2.534791 0.000000 7.244416 4.958274 4.436741 3.976871 2.577412 4.595274 6.111023 1.545136 5.099145 6.820759 0.000000 13.222696 11.252277 10.377142 2.551199 3.725786 2.872215 2.535779 5.065297 1.359513 1.519260 6.295981 0.000000 6.242682 3.767282 2.924866 5.173538 3.954927 5.548081 7.045612 2.571983 6.452829 7.964948 1.544427 7.612221 0.000000 4.950503 2.399349 2.480031 6.505364 5.140383 6.970268 8.492439 3.944945 7.660454 9.314136 2.563063 8.854701 1.541588 0.000000 4.099490 1.410742 1.249281 7.725048 6.462111 8.024616 9.516770 5.123152 8.980268 10.470775 3.921192 10.140806 2.553010 1.517648 0.000000 2.949044 1.481282 2.780012 10.180800 8.890231 10.486570 11.973300 7.581129 11.410150 12.935859 6.322597 12.588396 5.010933 3.781972 2.467977 0.000000 2.026484 2.437642 4.081266 11.195223 9.818061 11.523171 13.041083 8.618923 12.339978 13.908370 7.252225 13.507891 6.095106 4.709065 3.626679 1.519610 0.000000 11.365152 8.913632 7.921971 1.115126 2.160299 2.173499 2.901670 2.787182 2.149095 3.609205 4.196301 3.152928 5.234057 6.612070 7.761546 10.186594 11.297440 0.000000 9.851720 7.557712 7.146623 2.181862 1.110706 3.528974 4.726758 2.174475 2.698988 4.981391 2.761634 4.025642 4.221885 5.216253 6.627566 8.973455 9.859039 2.508020 0.000000 9.481845 7.681649 7.038174 2.184100 1.109730 2.828428 4.178471 2.184504 2.790472 4.402664 2.848703 3.773774 4.263837 5.298804 6.644788 9.037178 9.837074 3.080768 1.777704 0.000000 10.766217 8.762276 7.290646 2.195802 2.912540 1.106360 2.187322 2.891758 3.478808 3.508522 4.364838 3.935297 5.039978 6.532731 7.435180 9.870632 10.984064 2.439561 3.909651 3.306974 0.000000 10.864310 9.211465 7.983835 2.178408 2.724054 1.110256 2.179953 3.334329 2.897936 2.771979 4.581011 3.113548 5.573465 6.894031 7.964321 10.402236 11.334087 3.077188 3.739972 2.515460 1.781707 0.000000 9.050096 6.462060 5.447755 2.793456 2.179830 3.422448 4.739112 1.110641 4.175197 5.705570 2.180755 5.338640 2.816713 4.241531 5.286209 7.693739 8.856404 2.517444 2.559601 3.097339 3.007542 3.921046 0.000000 8.517987 6.486368 5.218226 2.883860 2.186203 2.832254 4.333875 1.108098 4.299308 5.319731 2.172927 5.232719 2.773101 4.217369 5.197555 7.656240 8.708066 3.189163 3.093974 2.514849 2.342055 2.881798 1.776171 0.000000 13.216050 11.034186 9.666786 2.781619 4.279012 2.176290 1.108543 4.869770 3.110850 2.178693 6.402746 2.907598 7.275243 8.759225 9.753474 12.195636 13.340794 2.683142 4.925010 4.755720 2.540552 3.091737 4.728023 4.699950 0.000000 13.000663 11.202282 9.679566 3.522419 4.765437 2.193521 1.106892 5.247704 3.930178 2.190813 6.709382 3.482080 7.496474 8.958807 9.870368 12.294410 13.369639 3.858340 5.652281 4.900919 2.490469 2.550234 5.386938 4.741679 1.780644 0.000000 12.175747 9.995019 9.481773 2.240741 2.729252 3.522470 3.960019 4.199179 1.100949 3.526950 5.133303 2.127459 6.574164 7.640432 9.037783 11.406698 12.279652 2.673368 2.441108 2.996089 4.391956 3.823945 4.433952 4.795878 4.108248 5.030012 0.000000 14.620295 12.704669 11.512855 3.965490 5.384710 3.502347 2.193581 6.434886 3.325867 1.108706 7.840571 2.161597 8.962118 10.338589 11.479076 13.946568 14.952672 4.322363 5.903036 5.473846 4.349972 3.830488 6.578886 6.315526 2.437892 2.606539 4.212709 0.000000 13.471005 11.870531 10.715640 3.658938 4.754420 2.943565 2.192483 5.810839 3.174763 1.111304 7.079491 2.160187 8.222160 9.513894 10.659546 13.102763 13.999090 4.412445 5.431737 4.514265 3.893321 2.736344 6.237768 5.557493 3.086114 2.446034 4.111126 1.769486 0.000000 7.550457 5.049409 4.954143 4.241679 2.819163 5.167747 6.614589 2.180584 5.173304 7.200067 1.110400 6.465707 2.185998 2.790301 4.237595 6.485368 7.368833 4.343269 2.544740 3.212623 5.058537 5.251851 2.523679 3.090076 6.808159 7.338455 4.980602 8.179712 7.545905 0.000000 6.941654 5.125643 4.758272 4.275681 2.790986 4.781349 6.313082 2.179373 5.235061 6.868466 1.110407 6.339735 2.180639 2.798966 4.178690 6.489438 7.232258 4.747061 3.041431 2.609228 4.691751 4.508308 3.095680 2.540628 6.774757 6.866965 5.260272 7.940411 6.962245 1.776823 0.000000 14.004025 12.071751 11.322088 3.538857 4.563428 3.963447 3.531554 5.994327 2.127409 2.246836 7.123007 1.099619 8.508101 9.676896 11.016508 13.441663 14.308682 4.089385 4.683309 4.524916 5.033649 4.108653 6.285385 6.236705 3.837391 4.396976 2.438702 2.511496 2.673740 7.192308 7.105755 0.000000 6.846687 4.019476 3.027223 5.278859 4.253319 5.704282 7.113749 2.798835 6.619915 8.141348 2.183165 7.807025 1.107759 2.177768 2.836060 5.158344 6.410645 5.103694 4.454467 4.803396 5.091804 5.934260 2.587340 3.080981 7.177347 7.582015 6.747887 9.067896 8.527719 2.552180 3.097715 8.729788 0.000000 6.151202 4.096910 2.697947 5.322834 4.244949 5.381161 6.859393 2.815566 6.679902 7.869424 2.184695 7.716911 1.106352 2.172190 2.736507 5.149119 6.234507 5.469367 4.758605 4.430113 4.757984 5.310089 3.167701 2.559831 7.171231 7.155086 6.963061 8.873141 8.035183 3.102058 2.533322 8.669690 1.769581 0.000000 4.523766 2.732103 3.072476 6.683094 5.233646 7.103850 8.649061 4.229949 7.732746 9.350193 2.773896 8.872977 2.188967 1.109682 2.125691 4.074700 4.690304 6.963991 5.335280 5.159159 6.774526 6.858836 4.771881 4.435647 9.041847 9.097305 7.695419 10.415327 9.432136 3.068475 2.550039 9.645425 3.100259 2.567859 0.000000 5.356608 2.507633 3.253721 6.736477 5.341116 7.418860 8.918380 4.291569 7.786319 9.664464 2.864070 9.052904 2.205008 1.105781 2.144978 3.967155 4.823653 6.760358 5.185419 5.588598 7.060682 7.422950 4.465830 4.803228 9.109350 9.490826 7.620110 10.664788 9.939204 2.641047 3.211104 9.809696 2.535688 3.104765 1.765740 0.000000 3.934085 2.097303 3.315826 10.596976 9.351847 10.974641 12.432525 8.019434 11.837312 13.433442 6.809372 13.054622 5.478767 4.328848 3.060995 1.108325 2.153623 10.493258 9.366678 9.610120 10.328989 10.989919 7.990156 8.169530 12.563601 12.787347 11.800871 14.411618 13.679859 6.862728 7.119501 13.910019 5.418122 5.726329 4.812851 4.318268 0.000000 3.074764 2.124092 2.322331 10.137960 8.928276 10.284165 11.739273 7.544627 11.440366 12.778259 6.417153 12.559878 5.000671 3.998988 2.521003 1.103687 2.199262 10.154082 9.142992 9.064539 9.592367 10.185082 7.658991 7.464999 11.979168 11.966400 11.542612 13.779126 12.914314 6.752524 6.584891 13.463544 5.139760 4.909294 4.303722 4.438921 1.801458 0.000000 2.546557 2.615788 4.687030 11.252507 9.819792 11.714641 13.246642 8.722666 12.309010 14.029277 7.276578 13.513660 6.271811 4.783392 3.970729 2.185842 1.099947 11.357826 9.743092 9.834001 11.254867 11.531455 8.970946 8.937901 13.537519 13.655290 12.151266 15.077047 14.139907 7.240114 7.235276 14.256728 6.605674 6.577743 4.712278 4.672736 2.583337 3.113285 0.000000 2.550260 3.404383 4.795425 12.198870 10.850270 12.484052 13.988383 9.608771 13.376647 14.901031 8.280572 14.539625 7.059377 5.728414 4.533696 2.174685 1.101244 12.271907 10.910649 10.887248 11.898738 12.307219 9.803118 9.658023 14.271324 14.280585 13.336764 15.937935 14.992779 8.414465 8.289249 15.358835 7.303656 7.142070 5.757859 5.850897 2.471217 2.601968 1.813026 0.000000 1.0159718 0.0643905 0.0633336 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= 206 206 206 206 206 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 10878 NPrTT= 53386 LenC2= 8620 LenP2D= 27089. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 1.55D-03 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 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= 205 205 205 205 205 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -709.753747184628 -709.797174327368 -0.043427142740 -710.054246279510 -0.257071952142 -709.164037066696 0.890209212813 -710.061975005013 -0.897937938317 -710.160631106028 -0.098656101014 -710.161693023098 -0.001061917070 -710.161809592285 -0.000116569187 -710.161823651269 -0.000014058984 -710.161823819998 -0.000000168729 -710.161823859578 -0.000000039580 -710.161823865280 -0.000000005702 -710.161823866197 -0.000000000918 -710.161823866251 -0.000000000053 -710.161823866252 -0.000000000001 -710.161823866 15 6.982849621020e+02 -3.873369069112e+03 1.352477716734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086539. IVT= 162501 IEndB= 162501 NGot= 939524096 MDV= 659617565 LenX= 659617565 LenY= 659570035 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.94133316e-01 2.99653615e-01 -8.56682227e-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 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002457985 0.004827833 0.019328993 0.000975720 0.014656132 -0.014770039 -0.006432423 -0.054958556 0.040423208 0.002466907 0.000325353 0.000315849 -0.001761365 -0.003517025 -0.003489888 0.002036920 -0.004606129 -0.001079497 -0.001686055 -0.005263324 0.004421779 0.000190252 0.004570866 0.001276602 0.013289997 -0.003007676 -0.006769482 -0.005212675 -0.005023983 0.007003106 -0.000212847 -0.005440647 0.000687498 -0.018558514 0.003451143 0.005701468 -0.000881678 0.000500883 0.004372864 -0.007793450 0.003658281 -0.000678560 -0.001853238 0.044583744 -0.035236523 0.004547572 -0.007585726 -0.005738907 0.016993550 0.002298514 -0.014165888 0.002881929 0.002814195 0.002940412 0.000907024 -0.000345347 -0.002426962 -0.000636316 0.000074896 0.002093279 0.000272476 -0.001437355 0.000093713 -0.000421990 0.002722683 0.000055227 -0.000148072 -0.000047641 -0.002159832 0.001433524 0.001084280 0.000599906 0.000608239 0.000219949 -0.001648921 -0.000747560 -0.000706750 0.001384397 -0.000973160 0.005413744 -0.006182413 -0.000887067 0.000647841 0.000304387 -0.001011631 -0.000264276 0.000905025 -0.000227665 -0.000001708 -0.002056449 0.000194351 0.000112006 0.001916605 -0.002488678 0.006700813 -0.004238088 -0.000110649 0.001051885 -0.001008412 0.000119467 0.002054326 -0.001470422 -0.000403150 -0.003459154 0.000012816 0.002198153 -0.004224122 0.004007864 0.006545370 -0.001011192 0.003985344 0.002310378 0.003303433 -0.000074824 -0.001789457 -0.003023303 0.000819314 -0.001276204 -0.001148885 0.000545452 0.054958556 0.009448185 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -710.175637358178 -710.175670426449 -0.000033068271 -710.175670344376 0.000000082074 -710.175670544674 -0.000000200298 -710.175670629495 -0.000000084821 -710.175670632286 -0.000000002791 -710.175670632496 -0.000000000209 -710.175670632528 -0.000000000032 -710.175670633 8 6.976107003253e+02 -3.825434555299e+03 1.328851858643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086539. IVT= 162501 IEndB= 162501 NGot= 939524096 MDV= 659617565 LenX= 659617565 LenY= 659570035 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810417 -18.765884 -10.033120 -9.974016 -9.965860 -9.914695 -9.896743 -9.895221 -9.891775 -9.890330 -9.889517 -9.887382 -9.886687 -9.886609 -9.886343 -9.883796 -1.010921 -0.936668 -0.764665 -0.752371 -0.734036 -0.707483 -0.690739 -0.664644 -0.659147 -0.620569 -0.585858 -0.558244 -0.533888 -0.526656 -0.511171 -0.506714 -0.454906 -0.451517 -0.446930 -0.431007 -0.428001 -0.412198 -0.404040 -0.403625 -0.385387 -0.382157 -0.377236 -0.370765 -0.358092 -0.346287 -0.340521 -0.338603 -0.334911 -0.329828 -0.315050 -0.312194 -0.306590 -0.290424 -0.289735 -0.287339 -0.277616 -0.273827 -0.263949 -0.259943 -0.252384 -0.246748 -0.244027 -0.233492 -0.201511 -0.060980 -0.048821 -0.007479 0.035534 0.040613 0.047184 0.052282 0.081781 0.092118 0.098986 0.108734 0.111464 0.112220 0.118113 0.120303 0.122588 0.134814 0.137960 0.141401 0.146442 0.147265 0.156340 0.158163 0.160777 0.163717 0.173464 0.177526 0.181060 0.182401 0.186521 0.188997 0.193599 0.200197 0.205167 0.209343 0.216829 0.225523 0.229630 0.235628 0.240440 0.249536 0.261587 0.265422 0.265786 0.273695 0.280851 0.282889 0.289040 0.296634 0.301879 0.302729 0.307859 0.311500 0.319106 0.331794 0.338932 0.343541 0.351704 0.360119 0.374541 0.378747 0.381260 0.386627 0.392823 0.404446 0.410076 0.416070 0.427710 0.441212 0.449921 0.452913 0.462607 0.463609 0.474598 0.477880 0.483413 0.489452 0.503041 0.507092 0.514915 0.525341 0.537576 0.550343 0.559584 0.566982 0.586352 0.641634 0.664463 0.675720 0.702133 0.715364 0.729421 0.774101 0.816338 0.822237 0.846040 0.863426 0.880995 0.887934 0.892544 0.919945 0.923971 0.936113 0.941104 0.960444 0.985746 0.991381 1.002162 1.005570 1.009518 1.034621 1.064382 1.072511 1.084219 1.087427 1.105780 1.119383 1.125935 1.139547 1.156021 1.175224 1.183878 1.194427 1.201171 1.210371 1.232768 1.274171 1.310320 1.338485 1.377015 1.417476 1.484635 1.556836 1.615968 1.714512 6.163845 22.391287 22.434252 22.451406 22.533322 22.563509 22.578960 22.589607 22.623822 22.654664 22.672978 22.674879 22.689628 22.702828 22.736073 41.487965 41.538706 29.115849 29.117071 15.957380 15.958592 15.958174 15.955732 15.958512 15.957999 15.958016 15.958090 15.956641 15.957891 15.956165 15.957664 15.958344 15.957893 2.485084 2.802756 1.006734 1.336954 1.342564 1.331906 1.291986 1.425815 1.508011 1.490671 1.516557 1.471141 1.315706 1.458773 1.391179 1.404588 1.234687 1.136639 1.314076 0.952401 0.917409 1.954681 1.209396 0.997723 1.269845 1.156868 1.246129 1.281003 1.197291 1.279425 1.241589 1.107188 1.238264 1.203296 1.359306 1.255252 1.918892 1.337374 1.186764 1.263666 1.098989 1.094356 2.191920 1.460443 1.328007 0.778492 0.826406 2.390923 1.156213 1.299030 2.242539 1.343943 0.435573 0.531666 1.744814 0.786248 0.988209 1.125356 1.112458 1.018462 1.199850 1.040380 1.054943 1.089505 1.162920 1.118419 1.395453 1.224937 1.169472 1.062449 1.060675 1.267327 1.466376 1.213783 1.252177 1.357456 1.211541 1.286039 1.266876 1.296052 1.244435 1.614173 1.418510 1.299814 1.489313 1.445925 1.354182 1.484475 1.322176 1.382480 1.438068 1.316676 1.653707 1.196267 1.278843 1.452091 1.423689 1.373365 1.163282 1.558379 1.326082 1.770298 1.508768 1.409558 1.493412 1.719139 1.766741 1.928125 1.448459 1.732519 1.929760 1.814873 1.705978 1.731934 1.577213 1.755284 1.581201 1.826113 2.122061 2.006014 1.450462 2.096655 1.707641 1.837961 1.911169 2.115247 1.876114 3.145808 2.219243 2.194536 1.779537 1.926430 1.827818 2.215904 2.132562 2.101702 2.256068 2.065166 2.211650 2.037777 2.485149 2.259313 2.746534 2.674892 2.690496 2.922767 2.627219 2.994068 2.847483 2.908639 2.866079 3.061821 3.038078 3.065278 3.051947 3.004798 2.856503 2.889113 2.561051 3.076046 2.963862 2.646495 2.650642 2.626105 2.607779 2.583204 2.617546 2.641342 2.720007 2.643330 2.692756 2.737824 2.643381 2.696536 2.672435 2.817837 2.820522 2.712973 2.837291 2.861676 2.854447 2.894914 4.985650 5.329666 2.996095 57.406629 57.406384 57.403438 57.414777 57.409659 57.379783 57.413334 57.408690 57.395037 57.388452 57.380593 57.382725 57.375498 57.385649 105.850936 105.841060 6.976107003253D+02 PT4316.400S Sat Jan 6 00:13:49 2018 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 Br O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.014396 -0.249776 -0.188564 -0.018484 -0.451330 -0.454314 -0.440226 -0.400741 -0.251266 -0.437620 -0.373729 -0.213557 -0.393022 -0.511157 0.241196 -0.295324 -0.646490 0.198247 0.197198 0.212126 0.213160 0.199151 0.194735 0.218305 0.206305 0.206095 0.211473 0.209054 0.209344 0.194016 0.197784 0.205168 0.208891 0.229320 0.246639 0.247539 0.236762 0.264643 0.288625 0.275427 0.00000 -9.91469 -9.89674 -9.89522 -9.89177 -9.89033 -9.88952 -9.88738 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-0.15371 -0.13690 -0.36157 1.06987 0.09632 -0.13674 0.08861 -0.06530 -0.61061 0.17145 0.09915 -0.22935 -0.32026 -0.18202 0.05917 0.09075 -0.05855 -0.05888 0.04749 0.08585 -0.03470 -0.03258 -0.09880 -0.17863 0.15811 0.20173 0.02176 -0.03758 0.08684 0.01202 -0.02855 -0.00455 -0.07191 -0.01511 -0.10097 -0.14076 -0.07612 0.02201 0.02084 -0.20249 -0.07673 -0.15163 0.01886 -0.45911 0.66756 0.58475 0.07688 0.43726 0.09862 0.72645 0.24036 -0.69560 0.04936 -0.29324 0.08078 0.03829 -0.11929 -0.20296 0.72050 0.77146 -0.64684 -0.56359 -0.00354 -0.36430 1.75796 1.21771 -0.89170 0.64057 0.52420 0.19537 0.05840 0.15487 -0.03782 -0.19089 0.41789 0.05446 -0.07532 -0.03125 0.06813 -0.15608 0.00266 0.08450 -0.10331 -0.02982 0.01616 -0.04838 0.04699 -0.18634 0.01170 -0.02209 -0.11702 -0.00146 0.00341 -0.10220 -0.01681 -0.00298 0.00129 0.00073 -0.00038 -0.00055 -0.00050 -0.00061 0.00078 -0.00246 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21381 0.76769 1.34512 1.30005 1.00781 0.54281 0.50912 0.25156 0.02759 0.02830 0.02452 1.13242 0.85927 0.95187 0.89778 0.96735 1.20642 1.23883 0.14669 0.41437 0.44731 1.13254 0.85916 0.97738 0.85526 1.30292 1.04684 1.02675 0.45309 0.24346 0.34003 1.17432 0.81409 0.72470 0.57627 0.86190 0.87695 0.88207 0.02429 0.02684 0.06598 1.17432 0.81417 0.72363 0.64055 0.85476 0.87744 0.91612 0.05762 0.14587 0.23831 1.17429 0.81424 0.72219 0.63837 0.87587 0.90580 0.87509 0.11026 0.20040 0.13460 1.17430 0.81425 0.72175 0.63719 0.85536 0.87800 0.92036 0.06613 0.14508 0.22104 1.17429 0.81421 0.72260 0.62459 0.85826 0.88019 0.91808 0.04587 0.14184 0.21087 1.17446 0.81408 0.75122 0.51974 0.89203 0.84585 0.84244 0.03620 0.16190 0.19816 1.17428 0.81426 0.72525 0.64249 0.90134 0.86987 0.89699 0.16994 0.08944 0.15261 1.17430 0.81421 0.72237 0.62670 0.86000 0.87921 0.91420 0.04412 0.14155 0.19543 1.17446 0.81417 0.75023 0.53289 0.90616 0.85057 0.82109 0.10045 0.13237 0.12582 1.17428 0.81425 0.72306 0.62007 0.84186 0.88621 0.93278 0.04555 0.12140 0.21904 1.17424 0.81416 0.72554 0.65242 0.85805 0.89613 0.93415 0.07597 0.15765 0.22728 1.17471 0.81390 0.80906 0.25883 0.84511 0.83550 0.73271 0.04182 0.08501 0.14347 1.17440 0.81420 0.74775 0.60070 0.72963 0.89326 0.97023 0.02793 0.08333 0.20170 1.17445 0.81418 0.73005 0.79859 0.92595 0.90987 0.75759 0.18121 0.19023 0.15373 0.51234 0.29035 0.51443 0.29219 0.51302 0.27690 0.51699 0.26763 0.51250 0.29378 0.51327 0.29761 0.51566 0.26821 0.51378 0.28278 0.51507 0.28156 0.51604 0.28221 0.51253 0.27798 0.51029 0.28033 0.51386 0.29573 0.51338 0.29293 0.51610 0.28529 0.51308 0.27837 0.51137 0.26248 0.50495 0.24256 0.50759 0.24545 0.51042 0.25697 0.50363 0.22432 0.50735 0.19978 0.50772 0.21957 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 Br O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.018383 -0.262310 -0.237429 -0.027398 -0.442782 -0.451120 -0.433450 -0.390802 -0.236070 -0.436462 -0.372090 -0.208210 -0.378517 -0.515593 0.259892 -0.243124 -0.635826 0.197306 0.193385 0.210079 0.215388 0.193722 0.189122 0.216137 0.203440 0.203365 0.201741 0.209492 0.209377 0.190412 0.193694 0.198620 0.208552 0.226148 0.252493 0.246969 0.232609 0.272052 0.292868 0.272703 0.00000 2.21940562e-01 7.05854782e-02 -9.10449667e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5641 0.1794 -2.3141 2.3886 -98.7689 -119.2560 -115.0150 -2.3227 -17.4085 -0.0705 12.2444 -8.2427 -4.0017 -2.3227 -17.4085 -0.0705 -6.2375 -30.8847 -65.9926 -75.5652 -62.0389 -105.9339 -69.6977 -11.2232 -30.0578 0.1985 -15080.6808 -729.4204 -702.5407 -671.2282 -1173.4450 -238.2727 -35.2408 -357.9184 -24.3807 -3012.7517 -3058.8092 -226.1959 -90.9559 -126.5833 -92.6182 0 -710.1756706 7.089E-9 1.561E-5 9.1034036,-6.1282343,-2.9751693,-1.7268588,-12.942778,-0.0523995 C01 [X(C14H23Br1O2)] 0.2219406 0.0705855 -0.9104497 @ -0.000000497 -0.000000799 0.000003186 -0.000070955 -0.000028645 0.000009311 -0.000002298 -0.000044441 0.000019274 0.000005119 0.000002616 0.000011680 -0.000006752 0.000002223 0.000006066 -0.000004948 -0.000001980 -0.000002955 -0.000002797 0.000008371 -0.000001803 -0.000003670 0.000000163 0.000001070 -0.000002808 -0.000002336 0.000007693 0.000004131 -0.000015132 0.000003803 0.000004976 0.000003820 -0.000000980 0.000003204 0.000006865 0.000000193 0.000015967 0.000012799 -0.000005978 -0.000036233 -0.000033742 0.000007655 0.000057648 0.000086606 -0.000053073 0.000042026 -0.000012633 0.000019291 -0.000005311 -0.000002064 -0.000009540 -0.000002563 0.000000115 -0.000007337 -0.000000908 0.000001311 0.000005200 0.000002890 0.000000021 0.000000605 -0.000002703 -0.000000273 -0.000002425 0.000000244 -0.000004488 0.000001047 0.000000654 0.000000890 -0.000001361 0.000001064 0.000003658 -0.000004443 0.000000392 0.000002469 -0.000002341 0.000000597 -0.000003621 -0.000003120 -0.000001239 -0.000000701 0.000006698 0.000000750 0.000001405 0.000001427 0.000003737 -0.000002799 0.000001093 -0.000002115 0.000002528 0.000004937 0.000002169 -0.000000902 0.000000567 0.000004639 -0.000003427 0.000002922 0.000000842 0.000000464 0.000000632 -0.000003746 -0.000004577 -0.000004023 0.000010559 0.000009097 0.000003153 0.000001058 0.000010845 -0.000001178 -0.000006573 0.000007398 -0.000008905 -0.000005414 0.000002962 -0.000008897 -0.000001753 -0.000000882 0.000005461 0.000000616 -0.000003186 -0.000004606 280.0525999999998 AuxInfo=1/0/N:10,11,12,7,8,13,9,6,5,14,17,16,4,15,1,3,2/CRV:3.3,7.3,14.3,16.1/rA:40BrOO1CCCCCC3CCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7;s8;s9s10;s11;s13;s2s3s14;s2;s1s16;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000229136 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H23BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.0525999999998 0 1 AuxInfo=1/0/N:10,11,12,7,8,13,9,6,5,14,17,16,4,15,1,3,2/CRV:3.3,7.3,14.3,16.1/rA:40BrOO1CCCCCC3CCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7;s8;s9s10;s11;s13;s2s3s14;s2;s1s16;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2491.inp" -scrdir="/scratch/" chk=000229136-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 000229136 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000315 0.000074 0.115306 0.026831 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.201776e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1088.7963121632 217 495 217 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 40 40 40 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 0 280.0525999999998 AuxInfo=1/0/N:10,11,12,7,8,13,9,6,5,14,17,16,4,15,1,3,2/CRV:3.3,7.3,14.3,16.1/rA:40BrOO1CCCCCC3CCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7;s8;s9s10;s11;s13;s2s3s14;s2;s1s16;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.365582 0.000000 4.463288 2.338100 0.000000 11.073969 8.878661 7.925665 0.000000 9.680096 7.535024 6.819601 1.555401 0.000000 11.240010 9.293119 8.016186 1.551629 2.584388 0.000000 12.757934 10.801586 9.448372 2.561296 3.944255 1.546139 0.000000 8.585964 6.298606 5.364492 2.602173 1.545324 3.142798 4.627202 0.000000 12.165958 10.049294 9.288428 1.523694 2.529998 2.528749 2.867182 3.928098 0.000000 13.540236 11.685925 10.534355 3.054397 4.386266 2.549818 1.547342 5.452652 2.534792 0.000000 7.244416 4.958274 4.436741 3.976870 2.577412 4.595273 6.111023 1.545135 5.099145 6.820759 0.000000 13.222696 11.252277 10.377142 2.551200 3.725786 2.872215 2.535779 5.065297 1.359513 1.519260 6.295981 0.000000 6.242683 3.767283 2.924866 5.173538 3.954927 5.548080 7.045612 2.571982 6.452829 7.964948 1.544427 7.612221 0.000000 4.950503 2.399348 2.480031 6.505364 5.140384 6.970268 8.492439 3.944945 7.660454 9.314136 2.563063 8.854701 1.541589 0.000000 4.099490 1.410742 1.249281 7.725048 6.462111 8.024615 9.516770 5.123151 8.980267 10.470775 3.921192 10.140807 2.553010 1.517647 0.000000 2.949044 1.481282 2.780013 10.180800 8.890231 10.486570 11.973300 7.581129 11.410150 12.935859 6.322597 12.588396 5.010933 3.781972 2.467978 0.000000 2.026484 2.437642 4.081266 11.195223 9.818062 11.523171 13.041083 8.618922 12.339978 13.908370 7.252226 13.507891 6.095106 4.709065 3.626679 1.519610 0.000000 11.365151 8.913632 7.921971 1.115126 2.160299 2.173498 2.901669 2.787182 2.149095 3.609206 4.196301 3.152929 5.234056 6.612070 7.761546 10.186594 11.297440 0.000000 9.851720 7.557712 7.146623 2.181861 1.110706 3.528974 4.726758 2.174475 2.698987 4.981391 2.761635 4.025642 4.221884 5.216253 6.627566 8.973456 9.859039 2.508020 0.000000 9.481845 7.681649 7.038174 2.184100 1.109731 2.828428 4.178470 2.184505 2.790471 4.402664 2.848703 3.773774 4.263837 5.298804 6.644788 9.037178 9.837075 3.080768 1.777704 0.000000 10.766216 8.762276 7.290646 2.195802 2.912540 1.106360 2.187322 2.891759 3.478808 3.508523 4.364838 3.935297 5.039977 6.532731 7.435180 9.870632 10.984064 2.439561 3.909651 3.306974 0.000000 10.864310 9.211465 7.983834 2.178409 2.724054 1.110257 2.179954 3.334329 2.897936 2.771979 4.581011 3.113548 5.573464 6.894031 7.964321 10.402236 11.334087 3.077188 3.739972 2.515460 1.781707 0.000000 9.050096 6.462060 5.447755 2.793456 2.179830 3.422447 4.739112 1.110641 4.175197 5.705570 2.180755 5.338640 2.816713 4.241532 5.286209 7.693740 8.856405 2.517443 2.559601 3.097339 3.007542 3.921046 0.000000 8.517987 6.486368 5.218226 2.883860 2.186203 2.832254 4.333875 1.108098 4.299308 5.319732 2.172927 5.232719 2.773101 4.217369 5.197555 7.656240 8.708066 3.189163 3.093975 2.514849 2.342056 2.881797 1.776172 0.000000 13.216050 11.034186 9.666786 2.781620 4.279013 2.176290 1.108543 4.869771 3.110850 2.178693 6.402746 2.907598 7.275243 8.759226 9.753474 12.195637 13.340794 2.683142 4.925010 4.755721 2.540552 3.091737 4.728023 4.699951 0.000000 13.000663 11.202282 9.679566 3.522419 4.765437 2.193521 1.106892 5.247704 3.930178 2.190813 6.709382 3.482080 7.496474 8.958807 9.870368 12.294410 13.369640 3.858340 5.652281 4.900919 2.490469 2.550234 5.386938 4.741679 1.780644 0.000000 12.175748 9.995019 9.481773 2.240741 2.729252 3.522470 3.960019 4.199179 1.100949 3.526950 5.133304 2.127459 6.574164 7.640433 9.037784 11.406698 12.279652 2.673368 2.441108 2.996089 4.391956 3.823945 4.433952 4.795878 4.108248 5.030012 0.000000 14.620294 12.704669 11.512854 3.965490 5.384710 3.502347 2.193581 6.434887 3.325868 1.108707 7.840571 2.161597 8.962118 10.338589 11.479076 13.946568 14.952672 4.322363 5.903036 5.473846 4.349972 3.830488 6.578885 6.315526 2.437891 2.606539 4.212708 0.000000 13.471004 11.870531 10.715640 3.658939 4.754420 2.943565 2.192484 5.810839 3.174764 1.111304 7.079491 2.160188 8.222160 9.513894 10.659546 13.102764 13.999090 4.412445 5.431737 4.514265 3.893321 2.736345 6.237767 5.557493 3.086114 2.446034 4.111126 1.769486 0.000000 7.550456 5.049409 4.954143 4.241679 2.819162 5.167746 6.614588 2.180584 5.173304 7.200067 1.110400 6.465707 2.185998 2.790302 4.237595 6.485368 7.368834 4.343269 2.544740 3.212623 5.058537 5.251851 2.523679 3.090076 6.808159 7.338455 4.980602 8.179712 7.545905 0.000000 6.941654 5.125643 4.758272 4.275681 2.790987 4.781348 6.313082 2.179373 5.235061 6.868466 1.110407 6.339735 2.180639 2.798966 4.178690 6.489438 7.232258 4.747061 3.041431 2.609228 4.691751 4.508308 3.095681 2.540628 6.774758 6.866965 5.260273 7.940411 6.962246 1.776823 0.000000 14.004025 12.071751 11.322088 3.538856 4.563428 3.963447 3.531554 5.994327 2.127409 2.246836 7.123007 1.099618 8.508100 9.676896 11.016508 13.441663 14.308682 4.089385 4.683309 4.524915 5.033649 4.108653 6.285385 6.236705 3.837390 4.396976 2.438702 2.511497 2.673741 7.192308 7.105755 0.000000 6.846686 4.019475 3.027222 5.278859 4.253319 5.704282 7.113749 2.798834 6.619915 8.141348 2.183164 7.807026 1.107758 2.177767 2.836060 5.158344 6.410645 5.103695 4.454467 4.803397 5.091805 5.934260 2.587341 3.080981 7.177348 7.582015 6.747887 9.067896 8.527719 2.552179 3.097714 8.729788 0.000000 6.151202 4.096910 2.697946 5.322835 4.244950 5.381161 6.859393 2.815566 6.679903 7.869425 2.184695 7.716911 1.106352 2.172190 2.736507 5.149119 6.234507 5.469367 4.758606 4.430114 4.757984 5.310089 3.167701 2.559831 7.171232 7.155087 6.963062 8.873142 8.035183 3.102059 2.533322 8.669690 1.769581 0.000000 4.523766 2.732103 3.072477 6.683094 5.233646 7.103849 8.649060 4.229948 7.732746 9.350192 2.773896 8.872977 2.188968 1.109682 2.125692 4.074701 4.690305 6.963991 5.335280 5.159159 6.774526 6.858835 4.771881 4.435647 9.041847 9.097305 7.695420 10.415327 9.432136 3.068475 2.550039 9.645424 3.100259 2.567859 0.000000 5.356608 2.507634 3.253721 6.736477 5.341116 7.418859 8.918380 4.291568 7.786319 9.664463 2.864070 9.052904 2.205008 1.105781 2.144978 3.967156 4.823654 6.760358 5.185418 5.588598 7.060682 7.422949 4.465830 4.803228 9.109351 9.490826 7.620110 10.664788 9.939204 2.641046 3.211104 9.809696 2.535688 3.104765 1.765740 0.000000 3.934084 2.097303 3.315826 10.596976 9.351847 10.974641 12.432525 8.019433 11.837312 13.433442 6.809372 13.054622 5.478767 4.328848 3.060995 1.108325 2.153623 10.493257 9.366678 9.610120 10.328989 10.989918 7.990156 8.169529 12.563601 12.787347 11.800871 14.411618 13.679859 6.862728 7.119501 13.910019 5.418122 5.726328 4.812851 4.318268 0.000000 3.074764 2.124092 2.322332 10.137960 8.928276 10.284165 11.739273 7.544627 11.440366 12.778260 6.417154 12.559879 5.000672 3.998988 2.521003 1.103687 2.199261 10.154082 9.142992 9.064540 9.592368 10.185082 7.658992 7.465000 11.979169 11.966400 11.542613 13.779127 12.914314 6.752525 6.584891 13.463544 5.139760 4.909294 4.303722 4.438922 1.801458 0.000000 2.546556 2.615788 4.687030 11.252506 9.819792 11.714641 13.246641 8.722665 12.309009 14.029277 7.276578 13.513660 6.271811 4.783391 3.970729 2.185842 1.099947 11.357826 9.743091 9.834001 11.254867 11.531454 8.970946 8.937901 13.537519 13.655290 12.151266 15.077047 14.139907 7.240114 7.235275 14.256728 6.605674 6.577742 4.712278 4.672736 2.583337 3.113285 0.000000 2.550261 3.404383 4.795426 12.198870 10.850270 12.484052 13.988383 9.608771 13.376647 14.901031 8.280573 14.539625 7.059377 5.728414 4.533696 2.174685 1.101244 12.271906 10.910649 10.887248 11.898739 12.307219 9.803119 9.658023 14.271324 14.280586 13.336765 15.937935 14.992779 8.414465 8.289249 15.358835 7.303655 7.142070 5.757860 5.850898 2.471217 2.601968 1.813027 0.000000 C14H23BrO2 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 0 280.0525999999998 AuxInfo=1/0/N:10,11,12,7,8,13,9,6,5,14,17,16,4,15,1,3,2/CRV:3.3,7.3,14.3,16.1/rA:40BrOO1CCCCCC3CCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7;s8;s9s10;s11;s13;s2s3s14;s2;s1s16;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0159718 0.0643905 0.0633336 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= 10878 NPrTT= 53386 LenC2= 8620 LenP2D= 27089. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 1.55D-03 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 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= 205 205 205 205 205 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -709.779361928238 -709.776525437268 0.002836490970 -710.023511529350 -0.246986092082 -709.067354075387 0.956157453963 -710.081285112234 -1.013931036847 -710.173797373349 -0.092512261115 -710.175383506809 -0.001586133460 -710.175629614776 -0.000246107967 -710.175650739740 -0.000021124963 -710.175651109814 -0.000000370074 -710.175651309683 -0.000000199869 -710.175651328525 -0.000000018842 -710.175651330515 -0.000000001990 -710.175651330799 -0.000000000284 -710.175651330803 -0.000000000004 -710.175651331 15 6.976107658212e+02 -3.825434656412e+03 1.328851927097e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=285086903. IVT= 162865 IEndB= 162865 NGot= 939524096 MDV= 659617201 LenX= 659617201 LenY= 659569671 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523475 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=284935934. 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 121 vectors produced by pass 0 Test12= 9.88D-15 1.00D-09 XBig12= 1.87D+02 6.97D+00. AX will form 121 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.88D-15 1.00D-09 XBig12= 6.64D+01 3.05D+00. 120 vectors produced by pass 2 Test12= 9.88D-15 1.00D-09 XBig12= 1.68D-01 4.89D-02. 120 vectors produced by pass 3 Test12= 9.88D-15 1.00D-09 XBig12= 6.43D-05 8.39D-04. 55 vectors produced by pass 4 Test12= 9.88D-15 1.00D-09 XBig12= 4.77D-09 6.13D-06. 3 vectors produced by pass 5 Test12= 9.88D-15 1.00D-09 XBig12= 4.15D-13 5.46D-08. 1 vectors produced by pass 6 Test12= 9.88D-15 1.00D-09 XBig12= 2.11D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 540 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.003 -15.401 148.593 -7.429 3.106 142.313 275.058 -30.027 265.308 -21.608 11.672 256.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2343.200S Sat Jan 6 00:23:50 2018 -18.81042 -18.76588 -10.03312 -9.97402 -9.96586 -9.91469 -9.89674 -9.89522 -9.89178 -9.89033 -9.88951 -9.88739 -9.88669 -9.88661 -9.88634 -9.88379 -1.01092 -0.93667 -0.76466 -0.75236 -0.73404 -0.70748 -0.69074 -0.66464 -0.65914 -0.62057 -0.58586 -0.55824 -0.53388 -0.52666 -0.51117 -0.50671 -0.45491 -0.45152 -0.44693 -0.43100 -0.42800 -0.41220 -0.40404 -0.40363 -0.38539 -0.38216 -0.37724 -0.37076 -0.35809 -0.34629 -0.34052 -0.33860 -0.33491 -0.32983 -0.31505 -0.31219 -0.30659 -0.29042 -0.28974 -0.28734 -0.27762 -0.27383 -0.26395 -0.25994 -0.25238 -0.24674 -0.24403 -0.23349 -0.20151 -0.06098 -0.04882 -0.00748 0.03560 0.04059 0.04718 0.05227 0.08178 0.09212 0.09899 0.10872 0.11146 0.11222 0.11812 0.12030 0.12259 0.13482 0.13796 0.14140 0.14644 0.14726 0.15634 0.15817 0.16077 0.16372 0.17346 0.17753 0.18106 0.18240 0.18652 0.18900 0.19360 0.20019 0.20517 0.20935 0.21683 0.22551 0.22963 0.23563 0.24044 0.24953 0.26159 0.26541 0.26579 0.27367 0.28086 0.28289 0.28905 0.29663 0.30187 0.30272 0.30785 0.31150 0.31910 0.33180 0.33893 0.34355 0.35171 0.36014 0.37456 0.37878 0.38127 0.38665 0.39284 0.40443 0.41006 0.41607 0.42773 0.44121 0.44991 0.45294 0.46260 0.46361 0.47459 0.47791 0.48339 0.48946 0.50303 0.50709 0.51493 0.52532 0.53758 0.55034 0.55958 0.56698 0.58635 0.64163 0.66446 0.67573 0.70214 0.71536 0.72944 0.77411 0.81633 0.82223 0.84602 0.86342 0.88100 0.88793 0.89256 0.91994 0.92398 0.93612 0.94111 0.96045 0.98575 0.99139 1.00217 1.00557 1.00952 1.03461 1.06438 1.07251 1.08422 1.08743 1.10578 1.11938 1.12593 1.13955 1.15603 1.17523 1.18388 1.19443 1.20117 1.21038 1.23276 1.27416 1.31031 1.33850 1.37700 1.41746 1.48463 1.55684 1.61594 1.71452 6.16379 22.39129 22.43425 22.45141 22.53332 22.56351 22.57896 22.58961 22.62382 22.65466 22.67298 22.67488 22.68963 22.70283 22.73608 41.48797 41.53871 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 Br O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.018320 -0.262258 -0.237398 -0.027269 -0.442756 -0.451184 -0.433401 -0.390930 -0.235933 -0.436489 -0.372081 -0.208291 -0.378457 -0.515586 0.259828 -0.243198 -0.635944 0.197235 0.193376 0.210082 0.215368 0.193719 0.189142 0.216170 0.203421 0.203375 0.201703 0.209476 0.209386 0.190416 0.193689 0.198639 0.208544 0.226134 0.252498 0.246963 0.232635 0.272104 0.292880 0.272710 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 Br O O C C C C C C C C C C C C C C -0.018320 -0.262258 -0.237398 0.169966 -0.039298 -0.042097 -0.026605 0.014382 -0.034230 -0.017627 0.012025 -0.009652 0.056220 -0.016125 0.259828 0.261541 -0.070353 0.00000 1.60495945e-01 -6.88835720e-01 -6.19052370e-01 2.15002544e+02 -1.54009992e+01 1.48592871e+02 -7.42863864e+00 3.10623833e+00 1.42313362e+02 -22.0741 -7.8785 -0.0007 -0.0006 0.0006 2.3988 7.2818 14.9064 17.1430 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.1721 14.7282 15.6330 24.9002 39.2362 52.0552 64.3590 86.5880 109.8452 124.2440 147.2775 162.5480 165.6188 195.8385 246.0902 256.1417 292.2101 322.0233 357.8276 362.6439 410.2871 446.9779 482.1602 496.9073 535.1798 536.6163 549.6205 670.4165 679.8779 720.2799 722.9509 742.4643 785.8603 788.7905 823.1593 862.5531 874.0454 879.2503 928.0920 934.1023 939.0523 954.3022 974.2361 975.5180 1009.0703 1020.8127 1038.0013 1053.5599 1070.6561 1076.4620 1081.0488 1087.1854 1097.2289 1103.1877 1109.7870 1125.6244 1147.0436 1174.2061 1198.3489 1208.0764 1215.5072 1225.6370 1228.8836 1247.1339 1263.0601 1272.8908 1274.1653 1289.9123 1293.3845 1297.2143 1311.1513 1326.8028 1334.8790 1336.7813 1341.8328 1351.4875 1359.3919 1366.8209 1385.7073 1428.3820 1438.9642 1455.8474 1458.2608 1462.2622 1463.2678 1467.7878 1470.9824 1473.2787 1484.5415 1655.8375 1669.1220 2910.7539 2950.0076 2951.3161 2951.9752 2962.2046 2966.5205 2976.4480 2978.9789 2989.5692 2990.6179 2993.6326 3003.4107 3004.9235 3031.2239 3033.7938 3040.3458 3041.5691 3058.3527 3063.1988 3074.4401 3079.1380 3111.7747 3144.8708 3.5738 12.5815 5.6165 5.1424 3.8106 1.8840 3.7196 3.3562 3.0580 1.9565 2.3982 5.0040 3.9825 3.7019 2.8202 1.7588 3.0610 2.5087 3.7867 3.6901 3.1532 2.2927 3.2886 3.7817 3.4064 2.7194 2.9252 2.4608 2.7173 1.4529 1.1611 1.2655 2.4167 2.2432 1.4316 2.2818 1.9264 2.2572 2.6677 2.6136 1.5043 2.2937 1.6463 1.2487 3.2017 1.5889 2.9176 2.5024 2.3292 2.2482 1.8835 2.3663 2.2967 2.3256 1.5771 1.6640 1.2138 1.3628 1.4068 1.1577 1.3078 1.3400 1.2195 1.2870 1.2834 1.1913 1.1919 1.0773 1.1678 1.2829 1.2804 1.4243 1.4338 1.7543 1.4723 1.4286 1.5803 1.6974 1.5402 1.1098 1.0840 1.0887 1.0784 1.0687 1.0771 1.0871 1.0921 1.0923 1.0996 9.7729 6.9426 1.0810 1.0593 1.0633 1.0593 1.0613 1.0628 1.0642 1.0647 1.0717 1.0646 1.0811 1.1009 1.0928 1.1006 1.0971 1.0996 1.1036 1.0592 1.1015 1.0838 1.0991 1.0979 1.1097 0.0006 0.0016 0.0008 0.0019 0.0035 0.0030 0.0091 0.0148 0.0217 0.0178 0.0306 0.0779 0.0644 0.0837 0.1006 0.0680 0.1540 0.1533 0.2857 0.2859 0.3127 0.2699 0.4505 0.5502 0.5748 0.4614 0.5206 0.6516 0.7400 0.4441 0.3575 0.4110 0.8794 0.8223 0.5715 1.0002 0.8671 1.0281 1.3539 1.3436 0.7816 1.2307 0.9207 0.7001 1.9208 0.9755 1.8521 1.6365 1.5731 1.5349 1.2969 1.6479 1.6291 1.6675 1.1445 1.2422 0.9409 1.1071 1.1903 0.9955 1.1384 1.1860 1.0851 1.1794 1.2063 1.1372 1.1401 1.0561 1.1510 1.2719 1.2969 1.4773 1.5053 1.8470 1.5619 1.5374 1.7206 1.8683 1.7425 1.3340 1.3224 1.3595 1.3512 1.3464 1.3588 1.3800 1.3923 1.3969 1.4279 15.7873 11.3959 5.3960 5.4313 5.4568 5.4389 5.4866 5.5105 5.5549 5.5667 5.6435 5.6101 5.7085 5.8511 5.8136 5.9580 5.9494 5.9886 6.0151 5.8373 6.0893 6.0358 6.1397 6.2638 6.4662 0.1983 0.6540 0.3393 0.4906 0.8952 0.8813 0.8966 1.1936 0.5592 0.0731 1.0495 0.6229 1.3431 2.8956 2.4853 0.2535 14.8350 0.8440 4.3265 2.5081 12.4760 0.9087 5.1080 0.5920 17.7700 0.0443 3.7573 19.3009 9.4363 7.6236 21.9694 0.7970 5.5899 1.0910 3.9555 6.9076 17.9643 6.4296 19.0938 34.0372 0.7759 7.0534 11.1927 0.1089 31.6869 4.5010 7.5187 33.5170 18.8974 40.9888 2.8571 19.5200 158.9327 1.3944 54.5698 90.4894 7.2287 0.5596 4.4522 0.7251 23.3170 13.9206 2.4429 10.7913 11.2891 19.5625 30.7384 0.9636 0.5148 10.3687 0.2798 18.1434 4.7261 1.6953 2.0352 3.2209 4.8646 19.5380 0.3245 10.5586 22.8197 8.8050 2.2469 0.9802 16.5197 7.7763 3.7240 4.5923 18.8123 162.5908 4.0078 22.9995 0.4360 44.4168 17.9479 72.9249 31.8707 25.1220 5.2407 21.7801 25.6736 29.5196 1.1864 53.3385 26.9660 57.1361 29.4042 84.0187 20.1479 69.7297 12.0861 6.5330 58.8143 5.7667 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.02 0.07 0.01 0.01 -0.07 0.00 -0.09 -0.08 0.00 -0.03 0.05 -0.02 -0.11 -0.04 0.06 0.15 -0.01 0.08 0.20 0.06 0.01 -0.01 0.00 -0.03 -0.13 0.04 0.04 0.08 0.00 -0.01 -0.08 -0.06 -0.02 -0.09 0.01 0.01 0.00 -0.03 0.00 -0.06 -0.07 0.00 -0.04 -0.07 0.01 0.00 -0.07 0.00 0.05 -0.03 0.00 -0.02 0.19 -0.06 -0.24 0.01 -0.01 -0.11 -0.18 0.09 0.24 0.03 0.06 0.15 -0.16 0.01 0.00 0.12 0.03 0.10 -0.05 0.08 0.20 0.21 0.12 0.33 0.03 -0.07 -0.25 0.04 0.04 0.09 0.07 0.03 0.11 -0.13 -0.03 -0.18 -0.01 -0.01 -0.09 -0.17 -0.04 -0.17 -0.01 0.01 0.01 0.06 0.02 0.08 -0.07 0.01 -0.07 -0.12 -0.03 -0.10 -0.04 0.03 0.02 -0.12 0.00 -0.05 -0.07 0.00 0.10 -0.03 0.00 0.04 -0.04 0.20 0.08 -0.05 -0.02 0.24 0.08 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