Gaussian 09 GINC-KIMIK2073 CBGUSER 000093548 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.10569999999984 0 1 AuxInfo=1/0/N:18,10,11,16,17,14,15,8,9,19,13,12,7,1,6,3,4,5,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:34BrSO1O1OO1CCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s7;s8;s9s10;s5s6s7;s2;s13;s13;s14;s15;s5;s1s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16247.inp" -scrdir="/scratch/" chk=000093548.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093548 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 79 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 18 19 3 4 7 13 12 18 12 8 9 12 10 20 21 11 22 23 11 24 25 26 27 14 15 16 28 17 29 19 30 19 31 32 33 34 1.8899 1.4717 1.4704 1.7761 1.7799 1.361 1.4312 1.2227 1.5397 1.5372 1.5011 1.525 1.0942 1.0944 1.5227 1.0973 1.095 1.517 1.0938 1.0965 1.0938 1.0961 1.3778 1.378 1.3949 1.0852 1.3949 1.0847 1.3949 1.0871 1.3949 1.087 1.0932 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 12 2 2 2 8 8 9 7 7 7 10 10 20 7 7 7 11 11 22 8 8 8 11 11 24 9 9 9 10 10 26 5 5 6 2 2 14 13 13 16 13 13 17 14 14 19 15 15 19 5 5 5 32 32 33 1 1 16 2 2 2 2 2 2 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 4 7 13 7 13 13 18 8 9 12 9 12 12 10 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 6 7 7 14 15 15 16 28 28 17 29 29 19 30 30 19 31 31 32 33 34 33 34 34 16 17 17 118.8138 109.8002 105.6678 108.3602 106.867 106.6473 115.3993 110.7065 110.953 107.5959 105.9633 111.0454 110.6172 105.4058 112.4884 115.0496 107.1269 109.9793 106.553 104.9441 112.4688 114.0055 107.1231 110.9071 107.2238 103.5499 112.3337 110.0665 112.4069 110.2586 108.1879 103.0657 112.3017 110.4386 112.3464 110.4565 108.1995 126.9613 111.4654 121.5732 118.7654 118.756 122.4786 118.7611 122.2785 118.9597 118.767 122.5311 118.7011 120.0002 119.0777 120.922 119.9917 119.0897 120.9186 108.1234 110.2296 110.2021 108.7618 108.7432 110.7151 119.9876 120.0109 120.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 13 13 13 3 3 4 4 7 7 18 18 12 12 12 2 2 2 9 9 9 12 12 12 2 2 2 8 8 8 12 12 12 2 2 8 8 9 9 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 2 2 15 15 2 2 14 14 13 13 28 28 13 13 29 29 14 14 30 30 15 15 31 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 12 12 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 12 8 9 12 8 9 12 14 15 14 15 14 15 6 7 32 33 34 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 5 6 5 6 5 6 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 16 28 16 28 17 29 17 29 19 30 19 30 19 31 19 31 1 17 1 17 1 16 1 16 -52.5262 64.8336 -174.0349 176.2341 -66.4061 54.7254 61.5052 178.865 -60.0035 -153.1831 26.7526 -25.7304 154.2053 90.0045 -90.0598 0.0002 179.9763 -179.9438 61.2866 -61.2126 129.8041 13.4013 -108.864 9.4224 -106.9804 130.7543 -110.7423 132.855 10.5897 -104.0439 139.8426 17.5019 16.1773 -99.9362 137.7232 136.6208 20.5072 -101.8334 -88.6872 91.2904 150.0158 -30.0067 32.6545 -147.368 -31.5542 -153.0812 86.3001 88.4508 -33.0762 -153.6949 -156.1294 82.3436 -38.2752 -35.7453 -156.8802 82.2484 83.9993 -37.1356 -158.007 -159.2978 79.5673 -41.304 41.6925 162.7971 -76.2887 163.1704 -75.725 45.1892 -76.0279 45.0766 165.9909 179.9517 -0.3348 0.0185 179.732 -179.9451 -0.272 -0.0119 179.6612 -0.0222 179.9071 -179.7454 0.1839 0.009 179.9423 -179.6768 0.2566 179.9856 0.0199 0.0576 -179.9081 -179.9789 -0.0132 0.089 -179.9453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 54056 LenC2= 10100 LenP2D= 32462. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 7.11D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00299 0.00536 0.00681 0.00746 0.00849 0.01710 0.01808 0.02105 0.02134 0.02154 0.02159 0.02171 0.02190 0.02205 0.02267 0.02299 0.02390 0.03270 0.04083 0.04122 0.04569 0.05017 0.05162 0.05497 0.05661 0.06120 0.06381 0.06813 0.06954 0.07046 0.07153 0.07473 0.07863 0.08747 0.08875 0.09446 0.10115 0.10419 0.10841 0.11152 0.12528 0.13021 0.15718 0.15798 0.15939 0.16000 0.16015 0.16059 0.16210 0.17085 0.18426 0.18679 0.20947 0.21406 0.22416 0.22516 0.23217 0.23816 0.24985 0.25018 0.25918 0.26311 0.26961 0.27402 0.27954 0.29617 0.30183 0.30304 0.33836 0.34059 0.34102 0.34217 0.34308 0.34332 0.34343 0.34379 0.34393 0.34442 0.34468 0.35153 0.35169 0.35365 0.35418 0.36512 0.38561 0.42812 0.43397 0.43877 0.46529 0.46957 0.49008 0.49456 0.52225 0.86255 0.94246 RFO step: Lambda=-1.14131739D-07. 1 2 3 0.00145907 0.00000158 0.00000000 0.00000182 0.00000127 0.00000127 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 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 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 3.70115 3.09754 3.09062 4.02620 3.58012 2.61299 2.80469 2.37756 2.91193 2.91034 2.85642 2.93873 2.09188 2.08398 2.92869 2.08918 2.08575 2.92902 2.08546 2.09132 2.08524 2.08935 2.65709 2.65389 2.67069 2.06673 2.67124 2.06962 2.66978 2.06590 2.66831 2.06598 2.07551 2.08349 2.08300 2.10158 1.85284 1.85268 1.89995 1.88158 1.86236 2.02200 1.88671 1.82586 1.72261 1.89374 2.02481 2.08101 1.82049 1.93956 1.93794 1.90581 2.00162 1.85977 1.82476 1.88912 1.96842 1.94631 1.96545 1.86982 1.80643 1.95418 1.92213 1.97622 1.92308 1.88162 1.80836 1.95819 1.91168 1.97239 1.92604 1.88643 2.16078 1.94610 2.17533 2.07315 2.05217 2.15618 2.05972 2.11537 2.10808 2.06386 2.09694 2.12217 2.07976 2.09723 2.10619 2.07635 2.10072 2.10612 1.82806 1.92621 1.89979 1.94742 1.94042 1.91969 2.07636 2.07638 2.13043 -1.48570 0.52990 2.68360 2.51130 -1.75629 0.39741 0.48501 2.50060 -1.62888 -3.01375 0.06782 -0.73991 2.34167 1.29862 -1.90299 -0.12504 2.97103 3.07243 0.97422 -1.13412 2.19008 0.13869 -1.92813 0.21940 -1.83198 2.38439 -2.17906 2.05274 -0.01407 -1.80146 2.40515 0.33960 0.20922 -1.86734 2.35028 2.57989 0.50332 -1.56223 -1.62106 1.47456 2.65304 -0.53453 0.33750 -2.85007 -0.56244 -2.69681 1.49304 1.51206 -0.62231 -2.71564 -2.68583 1.46298 -0.63035 -0.55746 -2.69059 1.49766 1.47998 -0.65314 -2.74808 -2.70046 1.44960 -0.64533 0.69769 2.82134 -1.34741 2.81730 -1.34224 0.77220 -1.35713 0.76651 2.88095 3.09013 -0.05653 0.01237 -3.13430 -3.08670 0.03291 -0.00822 3.11139 -0.00574 3.13661 3.14090 0.00007 -0.00245 3.13633 -3.12173 0.01705 -3.14134 -0.00456 -0.00051 3.13627 -3.13764 0.00876 0.00677 -3.13002 0.00001 -0.00013 -0.00002 -0.00006 0.00006 0.00004 0.00005 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00007 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 -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 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00023 -0.00013 -0.00058 0.00007 0.00012 0.00003 0.00001 0.00010 0.00028 -0.00005 -0.00011 -0.00002 0.00000 -0.00014 -0.00007 0.00000 -0.00007 0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00008 -0.00017 0.00007 -0.00003 0.00006 -0.00003 -0.00017 0.00010 0.00009 0.00006 -0.00011 -0.00018 0.00011 -0.00009 -0.00014 0.00004 0.00002 0.00006 0.00010 0.00001 0.00010 -0.00015 0.00009 -0.00010 0.00005 -0.00002 0.00006 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00004 0.00006 -0.00006 -0.00003 -0.00003 -0.00015 0.00020 -0.00005 0.00004 -0.00009 0.00006 -0.00004 -0.00012 0.00017 -0.00002 -0.00001 0.00004 0.00000 0.00004 -0.00004 -0.00004 0.00005 0.00000 -0.00002 -0.00005 0.00009 0.00000 0.00003 -0.00004 0.00000 -0.00005 0.00005 0.00016 0.00012 0.00030 0.00020 0.00016 0.00034 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-0.00014 -0.00009 -0.00018 0.00006 0.00015 0.00003 0.00013 3.70120 3.09719 3.09045 4.02543 3.58037 2.61314 2.80483 2.37757 2.91218 2.91046 2.85637 2.93852 2.09188 2.08395 2.92861 2.08911 2.08578 2.92901 2.08546 2.09132 2.08522 2.08936 2.65702 2.65390 2.67072 2.06673 2.67123 2.06961 2.66973 2.06589 2.66832 2.06596 2.07550 2.08349 2.08297 2.10157 1.85272 1.85267 1.89990 1.88168 1.86249 2.02174 1.88685 1.82601 1.72288 1.89368 2.02439 2.08106 1.82042 1.93942 1.93804 1.90580 2.00161 1.85986 1.82478 1.88921 1.96812 1.94652 1.96529 1.86997 1.80638 1.95428 1.92211 1.97625 1.92303 1.88159 1.80853 1.95823 1.91174 1.97227 1.92600 1.88633 2.16062 1.94640 2.17521 2.07313 2.05207 2.15632 2.05964 2.11528 2.10826 2.06379 2.09692 2.12225 2.07974 2.09728 2.10617 2.07629 2.10080 2.10610 1.82801 1.92609 1.89998 1.94740 1.94054 1.91957 2.07634 2.07631 2.13052 -1.48596 0.52970 2.68363 2.51118 -1.75635 0.39758 0.48473 2.50040 -1.62887 -3.01308 0.06871 -0.73920 2.34258 1.29938 -1.90202 -0.12456 2.97173 3.07577 0.97768 -1.13056 2.19122 0.13994 -1.92698 0.22033 -1.83095 2.38531 -2.17772 2.05419 -0.01273 -1.80262 2.40371 0.33809 0.20827 -1.86859 2.34898 2.57828 0.50142 -1.56420 -1.62203 1.47380 2.65191 -0.53545 0.33691 -2.85045 -0.56296 -2.69739 1.49243 1.51135 -0.62308 -2.71644 -2.68644 1.46232 -0.63104 -0.55688 -2.68999 1.49832 1.48078 -0.65234 -2.74721 -2.69943 1.45064 -0.64423 0.69771 2.82145 -1.34753 2.81743 -1.34201 0.77219 -1.35705 0.76670 2.88089 3.09041 -0.05606 0.01243 -3.13404 -3.08696 0.03256 -0.00827 3.11125 -0.00571 3.13668 3.14073 -0.00006 -0.00251 3.13630 -3.12170 0.01711 -3.14139 -0.00470 -0.00060 3.13609 -3.13758 0.00891 0.00680 -3.12989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000017 0.009473 0.001459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.120050e-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 1 2 2 2 2 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 18 19 3 4 7 13 12 18 12 8 9 12 10 20 21 11 22 23 11 24 25 26 27 14 15 16 28 17 29 19 30 19 31 32 33 34 1.9586 1.6391 1.6355 2.1306 1.8945 1.3827 1.4842 1.2581 1.5409 1.5401 1.5116 1.5551 1.107 1.1028 1.5498 1.1055 1.1037 1.55 1.1036 1.1067 1.1035 1.1056 1.4061 1.4044 1.4133 1.0937 1.4136 1.0952 1.4128 1.0932 1.412 1.0933 1.0983 1.1025 1.1023 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 3 3 3 4 4 7 12 2 2 2 8 8 9 7 7 7 10 10 20 7 7 7 11 11 22 8 8 8 11 11 24 9 9 9 10 10 26 5 5 6 2 2 14 13 13 16 13 13 17 14 14 19 15 15 19 5 5 5 32 32 33 1 1 16 2 2 2 2 2 2 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 4 7 13 7 13 13 18 8 9 12 9 12 12 10 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 6 7 7 14 15 15 16 28 28 17 29 29 19 30 30 19 31 31 32 33 34 33 34 34 16 17 17 120.4118 106.1598 106.151 108.8591 107.8066 106.7054 115.8518 108.1007 104.6142 98.6984 108.5034 116.0128 119.233 104.3062 111.1284 111.0355 109.1949 114.6846 106.5567 104.5511 108.2386 112.7821 111.5153 112.6117 107.133 103.5007 111.9664 110.1299 113.2291 110.1841 107.8087 103.6114 112.1958 109.5313 113.0094 110.354 108.0847 123.8034 111.5034 124.6373 118.7829 117.5808 123.54 118.0134 121.2019 120.784 118.2502 120.1459 121.5914 119.1617 120.1624 120.6759 118.9658 120.3624 120.6716 104.7401 110.3635 108.8498 111.5789 111.1776 109.9899 118.9669 118.968 122.0646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 4 13 13 13 3 3 4 4 7 7 18 18 12 12 12 2 2 2 9 9 9 12 12 12 2 2 2 8 8 8 12 12 12 2 2 8 8 9 9 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 2 2 15 15 2 2 14 14 13 13 28 28 13 13 29 29 14 14 30 30 15 15 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 12 12 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 12 8 9 12 8 9 12 14 15 14 15 14 15 6 7 32 33 34 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 5 6 5 6 5 6 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 16 28 16 28 17 29 17 29 19 30 19 30 19 31 19 31 1 17 1 17 1 16 1 -85.1243 30.3608 153.759 143.8869 -100.628 22.7702 27.789 143.274 -93.3277 -172.6752 3.8861 -42.3935 134.1678 74.4055 -109.0332 -7.1641 170.2275 176.0374 55.8187 -64.9801 125.4822 7.9463 -110.4735 12.5709 -104.9649 136.6152 -124.8507 117.6134 -0.8064 -103.2163 137.8052 19.4575 11.9876 -106.9909 134.6614 147.8168 28.8383 -89.5094 -92.8798 84.4858 152.0078 -30.6265 19.3373 -163.2971 -32.2256 -154.5158 85.5451 86.6346 -35.6557 -155.5948 -153.887 83.8228 -36.1164 -31.9402 -154.1592 85.8098 84.7966 -37.4224 -157.4535 -154.7249 83.0561 -36.9749 39.9748 161.6506 -77.2008 161.4197 -76.9045 44.2441 -77.758 43.9178 165.0664 177.0514 -3.2391 0.7085 -179.582 -176.8551 1.8857 -0.4712 178.2695 -0.3287 179.7147 179.9605 0.0039 -0.1404 179.6986 -178.862 0.977 -179.9858 -0.2613 -0.0295 179.695 -179.7738 0.5018 0.3878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.10569999999984 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AuxInfo=1/0/N:18,10,11,16,17,14,15,8,9,19,13,12,7,1,6,3,4,5,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:34BrSO1O1OO1CCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s7;s8;s9s10;s5s6s7;s2;s13;s13;s14;s15;s5;s1s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.613627 0.000000 7.226413 1.639148 0.000000 7.257260 1.635484 2.841781 0.000000 9.144556 3.441122 4.541739 3.154869 0.000000 7.348800 3.403653 4.911870 3.416699 2.330371 0.000000 7.569474 2.130576 3.028218 3.076826 2.393535 2.455519 0.000000 6.893481 2.992296 3.691803 4.248542 3.738699 2.991074 1.540929 0.000000 8.829750 2.926943 3.082749 3.841369 2.806095 3.796821 1.540083 2.500522 0.000000 8.084826 4.075274 4.275066 5.402016 4.451740 4.255319 2.444810 1.555106 2.436163 0.000000 8.788104 3.741787 3.495279 5.025269 4.251645 4.771436 2.443986 2.438484 1.549796 1.549971 0.000000 7.909838 2.792530 4.105784 2.950064 1.382735 1.258149 1.511552 2.588879 2.632561 3.626827 3.802072 0.000000 4.720665 1.894516 2.829072 2.856404 4.819379 3.806318 3.232503 3.268419 4.385742 4.598697 4.776212 3.777788 0.000000 4.241601 2.851572 4.124585 3.247172 4.970529 3.422909 3.803749 3.778672 5.201052 5.283829 5.723700 3.850050 1.406074 0.000000 4.239927 2.832878 3.020251 3.993310 6.036959 5.107671 4.163930 3.899286 5.067849 4.960100 5.093545 5.002245 1.404379 2.476167 0.000000 2.917550 4.164660 5.237358 4.590883 6.324160 4.555930 5.067823 4.742123 6.466379 6.190742 6.798479 5.146255 2.416821 1.413269 2.846887 0.000000 2.916939 4.153549 4.423453 5.144959 7.192968 5.927262 5.346125 4.843161 6.362861 5.922065 6.281965 6.057650 2.418613 2.851291 1.413559 2.471395 0.000000 9.732976 4.501878 5.748832 3.742438 1.484180 2.749219 3.760443 4.995296 4.287592 5.821593 5.727766 2.429913 5.695708 5.545835 7.024097 6.828323 8.074307 0.000000 1.958562 4.655275 5.334991 5.365348 7.291430 5.675670 5.697475 5.180989 6.942556 6.452122 7.018388 6.093492 2.762107 2.437033 2.434166 1.412787 1.412011 7.967855 0.000000 5.991023 2.791993 3.326055 4.242423 4.507599 3.586986 2.197629 1.106974 3.142706 2.185342 2.895163 3.314621 2.569832 3.265125 2.920733 4.075185 3.810498 5.732560 4.282948 0.000000 6.732037 3.656799 4.628904 4.675710 3.898365 2.571782 2.193297 1.102794 3.355691 2.250983 3.411767 2.620502 3.623143 3.722863 4.382972 4.548010 5.106178 4.931746 5.154938 1.771240 0.000000 9.697915 3.799285 4.108938 4.409698 2.492398 3.882014 2.158670 3.126622 1.105548 2.903213 2.209268 2.702357 5.286843 5.933629 6.086126 7.223623 7.352032 3.881834 7.824969 3.980709 3.745180 0.000000 9.091678 2.757691 2.559407 3.502765 3.072121 4.381743 2.215067 3.360921 1.103729 3.399112 2.221587 3.173807 4.474550 5.422922 5.096944 6.733618 6.476625 4.471098 7.160058 3.770992 4.270654 1.777467 0.000000 7.900347 4.738627 4.760804 6.195865 5.526094 5.110304 3.398860 2.218144 3.422775 1.103578 2.229255 4.615150 4.942842 5.663621 5.027308 6.372497 5.820622 6.881823 6.424068 2.416454 2.779976 3.959173 4.277367 0.000000 8.850938 4.839256 5.195791 5.979977 4.425427 4.304579 2.904378 2.197193 2.821054 1.106677 2.193364 3.731959 5.441294 5.949724 5.943768 6.867281 6.866758 5.693275 7.261982 3.072571 2.478886 2.862342 3.890318 1.785964 0.000000 9.839458 4.753356 4.365861 5.939567 4.844960 5.628506 3.398064 3.424846 2.216208 2.226457 1.103461 4.610584 5.872553 6.821350 6.145533 7.896280 7.325216 6.289732 8.097099 3.945186 4.295042 2.461611 2.747226 2.726355 2.484964 0.000000 8.373352 3.554230 2.896351 4.992609 4.902109 5.312098 2.898324 2.818772 2.184038 2.194757 1.105635 4.383270 4.460372 5.597587 4.510520 6.597680 5.709944 6.379793 6.624082 2.849856 3.895822 3.086809 2.433300 2.492537 3.098356 1.788155 0.000000 5.102790 2.975386 4.495844 2.941804 4.306079 2.648518 3.643550 3.873982 5.105756 5.421654 5.861846 3.266840 2.183222 1.093668 3.462665 2.185308 3.944865 4.665448 3.436040 3.666161 3.668248 5.669369 5.361511 5.967742 5.925473 6.923932 5.917144 0.000000 5.112272 2.924969 2.493493 4.239186 6.247692 5.677201 4.273729 4.082177 4.855906 4.859577 4.728483 5.340590 2.171769 3.456751 1.095194 3.941507 2.195357 7.365523 3.440314 3.120193 4.787587 5.938707 4.751906 4.873997 5.920306 5.702202 3.958806 4.350285 0.000000 3.019762 5.029325 6.230710 5.238040 6.767618 4.807787 5.769065 5.445722 7.240083 6.926291 7.641698 5.608875 3.414807 2.178321 3.940073 1.093229 3.459084 7.074306 2.183362 4.904733 5.061904 7.901154 7.562360 7.131334 7.489957 8.728972 7.536820 2.522313 5.034718 0.000000 3.018984 5.012878 4.995183 6.077342 8.156041 6.963011 6.197813 5.603260 7.078080 6.502259 6.820255 7.034390 3.416991 3.944485 2.180753 3.459193 1.093268 9.099155 2.182648 4.517038 5.929852 8.108999 7.156384 6.248298 7.492673 7.804338 6.129010 5.038081 2.539970 4.358047 0.000000 10.745910 5.170933 6.223960 4.344423 2.058783 3.806746 4.449039 5.777106 4.641253 6.416813 6.124436 3.303689 6.559015 6.526329 7.843289 7.842647 8.967494 1.098312 8.944967 6.550078 5.818362 4.079172 4.682836 7.508873 6.236098 6.539146 6.800380 5.681016 8.081715 8.123182 9.966558 0.000000 9.838274 5.163285 6.502813 4.553712 2.134758 2.639708 4.145618 5.129883 4.808677 5.952449 6.113069 2.697461 6.121774 5.793230 7.468632 6.967326 8.411305 1.102533 8.172313 5.942730 4.839998 4.321956 5.198340 6.978880 5.670040 6.657048 6.861037 4.852021 7.903194 7.087258 9.455278 1.820050 0.000000 9.228463 4.285233 5.634896 3.211610 2.115402 2.829464 4.055485 5.295079 4.778782 6.327346 6.232087 2.740086 5.334486 5.064192 6.699566 6.312680 7.685290 1.102274 7.498769 5.859229 5.230639 4.592162 4.829367 7.341421 6.351039 6.913315 6.737734 4.130575 7.119000 6.508945 8.731697 1.815492 1.805961 0.000000 0.5112052 0.1239568 0.1170972 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= 225 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 54056 LenC2= 9963 LenP2D= 31537. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 8.44D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 223 223 223 224 224 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1214.73002128922 -1214.59231050939 0.137710779826 -1215.19022953530 -0.597919025901 -1215.25330528379 -0.063075748498 -1215.36619885658 -0.112893572781 -1215.38560178562 -0.019402929046 -1215.38841299316 -0.002811207534 -1215.38867706566 -0.000264072502 -1215.38870542810 -0.000028362441 -1215.38870651765 -0.000001089551 -1215.38870723292 -0.000000715273 -1215.38870729751 -0.000000064592 -1215.38870730065 -0.000000003135 -1215.38870730084 -0.000000000195 -1215.38870730084 0.000000000006 -1215.38870730082 0.000000000014 -1215.38870730 16 1.203937973349e+03 -6.247323998257e+03 2.128734350577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=353041354. IVT= 178689 IEndB= 178689 NGot= 402653184 MDV= 55695216 LenX= 55695216 LenY= 55642334 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.25003403e-01 7.64170628e-01 1.43401546e+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 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022643638 0.002921477 0.008417809 -0.043869146 0.020598570 0.066704809 0.020368015 -0.152290876 -0.032877103 0.024407777 0.108717324 -0.111410781 0.009738487 -0.005121066 -0.008945920 -0.028249394 0.026803006 0.032229375 0.039482853 0.013566110 0.049664403 -0.005114277 -0.009644692 0.012605985 0.016883597 -0.010646739 -0.011676309 0.004778008 -0.005107380 0.006686116 0.006803208 -0.009350113 -0.003763816 0.012331372 -0.021784894 -0.016025708 -0.007932002 0.003728703 0.011666012 -0.006317309 0.016811557 -0.001672722 -0.007437160 -0.015130669 0.007678035 -0.005229369 0.013966743 -0.003196652 -0.006323480 -0.012802506 0.005388214 -0.000089399 0.024661152 0.001392705 0.009334084 -0.001079682 -0.003436970 -0.004744527 -0.003323093 -0.006087841 -0.006245809 0.007704071 -0.002143499 -0.005087788 0.007519887 -0.000551049 -0.001591153 0.004423509 -0.006052819 -0.000755483 -0.004828275 0.004588578 0.003951222 0.003474178 0.004973753 0.006953270 -0.000512701 -0.001146948 -0.001682259 -0.005213499 -0.002891330 0.004937737 0.002348585 -0.004488052 0.004865593 -0.004683189 -0.002796641 -0.003404382 0.003628404 0.000351141 -0.003644288 -0.002891725 0.002151720 0.004012820 -0.001616705 -0.004749653 -0.002174716 0.002202220 0.007001607 -0.006312465 0.002952308 0.002413553 0.152290876 0.025948034 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1215.47030125974 -1215.47034803693 -0.000046777197 -1215.47033998275 0.000008054182 -1215.47034831824 -0.000008335493 -1215.47034860671 -0.000000288461 -1215.47034865599 -0.000000049282 -1215.47034865925 -0.000000003264 -1215.47034865991 -0.000000000656 -1215.47034865992 -0.000000000016 -1215.47034865995 -0.000000000027 -1215.47034866 10 1.201650430434e+03 -6.086832310757e+03 2.050392078025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=353041354. IVT= 178689 IEndB= 178689 NGot= 402653184 MDV= 55695216 LenX= 55695216 LenY= 55642334 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.280127 -18.823209 -18.776238 -18.767233 -18.763731 -10.045695 -9.989880 -9.978456 -9.970370 -9.956757 -9.949373 -9.948868 -9.948241 -9.947371 -9.920423 -9.913168 -9.909441 -9.902683 -7.872770 -5.893036 -5.891081 -5.888821 -1.025061 -0.962758 -0.945506 -0.875376 -0.829393 -0.792968 -0.775000 -0.719139 -0.712456 -0.700781 -0.666188 -0.655662 -0.626528 -0.591495 -0.565581 -0.555826 -0.531174 -0.505731 -0.494975 -0.471761 -0.466983 -0.452554 -0.436778 -0.430744 -0.423217 -0.419601 -0.416157 -0.412640 -0.395344 -0.392550 -0.386083 -0.372382 -0.365089 -0.354143 -0.348465 -0.346042 -0.342765 -0.327025 -0.317732 -0.315928 -0.308661 -0.303767 -0.294048 -0.272054 -0.270793 -0.266207 -0.251359 -0.247628 -0.244671 -0.239324 -0.237499 -0.230114 -0.121574 -0.087594 -0.076167 -0.062890 -0.043069 -0.020625 -0.015616 0.013655 0.032588 0.035425 0.042994 0.047763 0.065230 0.077579 0.089064 0.096788 0.099212 0.106092 0.119841 0.120904 0.132011 0.136725 0.141252 0.144061 0.151277 0.159943 0.165043 0.168948 0.176199 0.178043 0.187632 0.188475 0.199730 0.204382 0.212283 0.216568 0.229510 0.233945 0.240940 0.242755 0.256565 0.262997 0.273523 0.282781 0.291868 0.297705 0.300162 0.306042 0.311535 0.319524 0.332584 0.344098 0.346777 0.348954 0.358625 0.363317 0.369919 0.377519 0.379784 0.387402 0.391396 0.397588 0.409460 0.414377 0.423809 0.425875 0.430335 0.444234 0.450902 0.454198 0.474266 0.478818 0.484876 0.499666 0.507493 0.514664 0.526222 0.555127 0.566980 0.577639 0.583409 0.587488 0.597560 0.607777 0.637113 0.671513 0.680595 0.701271 0.716030 0.732284 0.739432 0.748885 0.772526 0.780592 0.801251 0.810114 0.833954 0.848064 0.864829 0.870937 0.889354 0.895654 0.913655 0.927816 0.956094 0.972039 0.988458 0.991242 1.012548 1.028386 1.041750 1.047583 1.056227 1.083507 1.092620 1.105348 1.125370 1.148850 1.161501 1.192421 1.204448 1.210191 1.244909 1.290154 1.322318 1.371104 1.423128 1.428515 1.449741 1.567832 1.685827 1.752887 5.103509 5.169911 5.196724 7.282306 7.566549 22.256732 22.381957 22.484952 22.500894 22.514551 22.535886 22.597651 22.605130 22.621619 22.660078 22.665170 22.674240 22.742815 41.426277 41.449811 41.505919 41.553578 191.689118 121.097730 29.115529 29.116873 29.118954 29.119083 15.956063 15.957572 15.956918 15.953344 15.958258 15.954434 15.954545 15.955020 15.954912 15.956471 15.956638 15.958167 15.957846 18.405019 17.466555 17.472404 17.476459 2.486267 2.598670 2.819306 2.850855 1.427814 1.404699 0.983316 1.632813 1.633896 1.546106 1.463785 1.704706 2.286355 1.491968 1.593735 1.682986 1.351743 1.532388 1.532438 1.221532 1.332797 1.397313 1.488844 1.347560 1.835843 1.572697 1.282849 1.574298 1.945811 1.802187 1.129701 1.027361 1.488491 1.382769 1.494718 1.500971 1.431642 1.343264 1.724113 1.422501 1.538022 1.017472 1.114035 1.705604 1.306114 1.192430 2.124095 1.880397 1.794688 2.180587 2.285636 2.096236 2.514157 1.883189 1.412769 1.452867 2.678735 2.575546 2.656228 2.537749 2.054021 0.328469 0.453398 0.432335 1.399478 1.493056 1.292736 1.253758 1.282066 1.238361 1.470058 1.190253 1.385210 1.370879 1.269277 1.340377 1.672003 1.450603 1.319312 1.115593 1.115670 1.423024 1.133876 1.192716 1.453935 1.468682 1.414357 1.521205 1.479714 1.370633 1.413936 1.396319 1.481279 1.566978 1.383024 1.534415 1.564226 1.592229 1.558514 1.536414 1.621116 1.571114 1.531708 1.585762 1.610488 1.505671 1.867206 1.942146 1.765963 2.057956 2.015409 1.682106 1.680748 2.091070 1.871989 2.180905 2.242586 2.337995 2.116180 1.648000 2.098783 1.449460 2.051176 2.206885 2.404285 2.074640 2.027848 1.898629 2.177380 2.266471 2.161078 2.728366 2.858335 2.391453 2.261959 2.308832 1.979616 2.463422 2.511788 2.480496 2.579344 2.061121 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0.14133 1.17445 0.81388 0.74736 0.58149 0.79141 0.93641 0.84007 0.04355 -0.03213 0.16154 1.17440 0.81402 0.75942 0.54180 0.88773 0.94663 0.77460 0.00451 0.16551 0.13742 1.17439 0.81404 0.75645 0.54636 0.89384 0.92461 0.79271 0.03659 0.11462 0.20901 1.17440 0.81408 0.75730 0.52667 0.89290 0.91331 0.80508 0.02353 0.05586 0.20761 1.17440 0.81409 0.75673 0.52386 0.88731 0.93047 0.79368 0.00103 0.13047 0.14839 1.17437 0.81430 0.75284 0.67950 0.98951 0.65924 0.98025 0.20852 0.05509 0.18551 1.17456 0.81401 0.75236 0.66393 0.77065 0.93503 0.80962 0.02672 0.05492 0.21155 0.51037 0.24406 0.50891 0.22083 0.50721 0.24249 0.50687 0.20904 0.51439 0.25415 0.51388 0.27057 0.51448 0.25607 0.51172 0.25357 0.50509 0.19694 0.50413 0.19410 0.51024 0.22569 0.51049 0.22587 0.51272 0.25084 0.50908 0.24882 0.50774 0.23082 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 Br S O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.041006 0.849235 -0.539579 -0.520898 -0.242753 -0.244061 -0.021435 -0.471573 -0.475644 -0.430588 -0.425535 0.223367 -0.058042 -0.206042 -0.262621 -0.170749 -0.160431 -0.499132 -0.213352 0.245570 0.270263 0.250305 0.284095 0.231465 0.215557 0.229453 0.234705 0.297970 0.301770 0.264065 0.263639 0.236436 0.242094 0.261438 0.00000 5.17997910e-01 -6.79023647e-02 1.43457276e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3166 -0.1726 3.6463 3.8806 -119.9502 -117.8085 -142.3255 6.0491 4.2341 -2.5404 6.7446 8.8862 -15.6308 6.0491 4.2341 -2.5404 165.6225 58.3360 13.5597 55.3055 29.1181 2.0394 40.3887 5.9145 -9.2462 -17.2765 -6339.9885 -1762.0283 -1167.4494 -538.0365 195.2982 -383.0028 66.7404 266.9447 105.0632 -1239.3137 -1254.2311 -551.3568 39.0073 74.5212 -189.5315 0 -1215.4703487 8.158E-9 3.158E-5 5.0144262,6.6066643,-11.6210905,4.4973933,3.1479348,-1.8887522 C01 [X(C13H15Br1O4S1)] 0.5179979 -0.0679024 1.4345728 @ -0.000005184 -0.000009014 -0.000003872 0.000114004 -0.000095986 -0.000007748 -0.000034060 0.000111487 0.000056715 0.000012615 -0.000011503 0.000012007 0.000069691 -0.000031883 0.000014350 -0.000031809 0.000005817 0.000014121 -0.000006942 0.000020577 -0.000129920 0.000025261 0.000001874 0.000061170 0.000011032 -0.000000104 0.000024278 -0.000045019 0.000008390 0.000010417 0.000007907 0.000036981 -0.000010824 -0.000013275 -0.000049927 -0.000014924 -0.000107063 -0.000008156 0.000026883 0.000035358 -0.000005341 -0.000015091 0.000020762 -0.000018174 -0.000016281 -0.000035578 -0.000020450 0.000006359 -0.000010824 -0.000010127 -0.000001384 -0.000023025 0.000058570 -0.000026595 0.000040946 0.000016017 -0.000014170 -0.000006211 0.000007052 -0.000006685 -0.000000356 -0.000005791 0.000000026 -0.000005691 0.000004339 0.000004498 -0.000016100 -0.000004063 -0.000000008 0.000005963 0.000005181 0.000004439 0.000002278 0.000008065 0.000001896 -0.000006756 0.000002310 0.000011261 0.000010610 0.000001035 -0.000001889 -0.000001825 -0.000007698 -0.000011231 0.000012794 -0.000000447 0.000002595 -0.000002507 -0.000010307 -0.000009031 0.000000609 -0.000001311 -0.000001259 -0.000007863 -0.000003807 -0.000000590 -0.000000716 -0.000000031 -0.000000179 -0.000009026 0.000006428 0.000020667 332.10569999999984 AuxInfo=1/0/N:18,10,11,16,17,14,15,8,9,19,13,12,7,1,6,3,4,5,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:34BrSO1O1OO1CCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s7;s8;s9s10;s5s6s7;s2;s13;s13;s14;s15;s5;s1s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000093548 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H15BrO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.10569999999984 0 1 AuxInfo=1/0/N:18,10,11,16,17,14,15,8,9,19,13,12,7,1,6,3,4,5,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:34BrSO1O1OO1CCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s7;s8;s9s10;s5s6s7;s2;s13;s13;s14;s15;s5;s1s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17479.inp" -scrdir="/scratch/" chk=000093548-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 000093548 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 79 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000292 0.000097 0.079552 0.029234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.732092e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1619.3194368206 229 523 229 74 74 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 34 34 34 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 0 332.10569999999984 AuxInfo=1/0/N:18,10,11,16,17,14,15,8,9,19,13,12,7,1,6,3,4,5,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:34BrSO1O1OO1CCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s7;s8;s9s10;s5s6s7;s2;s13;s13;s14;s15;s5;s1s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.613627 0.000000 7.226413 1.639149 0.000000 7.257260 1.635485 2.841782 0.000000 9.144556 3.441123 4.541740 3.154869 0.000000 7.348800 3.403653 4.911871 3.416699 2.330372 0.000000 7.569474 2.130576 3.028218 3.076826 2.393536 2.455519 0.000000 6.893481 2.992297 3.691804 4.248542 3.738700 2.991073 1.540929 0.000000 8.829751 2.926943 3.082749 3.841369 2.806095 3.796821 1.540084 2.500523 0.000000 8.084826 4.075274 4.275066 5.402016 4.451740 4.255319 2.444809 1.555106 2.436163 0.000000 8.788104 3.741786 3.495278 5.025269 4.251645 4.771435 2.443986 2.438484 1.549796 1.549971 0.000000 7.909838 2.792530 4.105785 2.950064 1.382736 1.258149 1.511552 2.588879 2.632561 3.626827 3.802072 0.000000 4.720666 1.894515 2.829071 2.856404 4.819379 3.806318 3.232502 3.268418 4.385742 4.598697 4.776211 3.777788 0.000000 4.241600 2.851572 4.124585 3.247172 4.970530 3.422910 3.803749 3.778672 5.201052 5.283829 5.723699 3.850050 1.406074 0.000000 4.239927 2.832878 3.020250 3.993311 6.036959 5.107671 4.163929 3.899286 5.067849 4.960100 5.093545 5.002246 1.404380 2.476167 0.000000 2.917550 4.164659 5.237358 4.590883 6.324160 4.555930 5.067822 4.742122 6.466379 6.190741 6.798478 5.146254 2.416821 1.413268 2.846887 0.000000 2.916940 4.153548 4.423453 5.144959 7.192968 5.927262 5.346124 4.843160 6.362860 5.922064 6.281965 6.057649 2.418613 2.851291 1.413559 2.471395 0.000000 9.732975 4.501878 5.748832 3.742438 1.484179 2.749219 3.760443 4.995296 4.287592 5.821593 5.727765 2.429912 5.695707 5.545835 7.024097 6.828322 8.074306 0.000000 1.958562 4.655275 5.334991 5.365348 7.291431 5.675670 5.697474 5.180988 6.942556 6.452122 7.018387 6.093492 2.762107 2.437033 2.434167 1.412787 1.412011 7.967854 0.000000 5.991024 2.791993 3.326054 4.242424 4.507600 3.586986 2.197629 1.106974 3.142705 2.185341 2.895162 3.314621 2.569832 3.265125 2.920733 4.075185 3.810498 5.732560 4.282948 0.000000 6.732037 3.656799 4.628905 4.675711 3.898366 2.571783 2.193297 1.102793 3.355691 2.250983 3.411766 2.620503 3.623143 3.722864 4.382972 4.548010 5.106178 4.931747 5.154938 1.771241 0.000000 9.697915 3.799285 4.108939 4.409698 2.492398 3.882014 2.158671 3.126622 1.105548 2.903213 2.209267 2.702357 5.286843 5.933629 6.086126 7.223622 7.352031 3.881834 7.824969 3.980709 3.745181 0.000000 9.091678 2.757691 2.559408 3.502765 3.072121 4.381743 2.215068 3.360922 1.103729 3.399113 2.221587 3.173807 4.474550 5.422923 5.096944 6.733618 6.476625 4.471097 7.160058 3.770993 4.270654 1.777467 0.000000 7.900347 4.738627 4.760804 6.195865 5.526094 5.110304 3.398859 2.218144 3.422774 1.103578 2.229255 4.615149 4.942842 5.663622 5.027308 6.372497 5.820622 6.881823 6.424068 2.416454 2.779976 3.959172 4.277367 0.000000 8.850939 4.839256 5.195792 5.979977 4.425427 4.304579 2.904378 2.197193 2.821054 1.106678 2.193364 3.731958 5.441294 5.949725 5.943769 6.867281 6.866758 5.693275 7.261982 3.072571 2.478886 2.862342 3.890318 1.785964 0.000000 9.839458 4.753356 4.365861 5.939567 4.844961 5.628506 3.398064 3.424846 2.216208 2.226457 1.103461 4.610585 5.872553 6.821350 6.145532 7.896279 7.325216 6.289733 8.097099 3.945186 4.295042 2.461612 2.747227 2.726354 2.484964 0.000000 8.373352 3.554231 2.896352 4.992609 4.902109 5.312098 2.898323 2.818772 2.184038 2.194756 1.105634 4.383270 4.460372 5.597587 4.510520 6.597679 5.709944 6.379793 6.624082 2.849855 3.895822 3.086809 2.433301 2.492536 3.098355 1.788155 0.000000 5.102790 2.975386 4.495844 2.941805 4.306080 2.648518 3.643550 3.873981 5.105757 5.421654 5.861846 3.266840 2.183222 1.093667 3.462666 2.185307 3.944865 4.665448 3.436040 3.666161 3.668249 5.669369 5.361511 5.967742 5.925473 6.923932 5.917144 0.000000 5.112272 2.924969 2.493493 4.239187 6.247693 5.677201 4.273728 4.082177 4.855906 4.859577 4.728482 5.340589 2.171769 3.456752 1.095193 3.941506 2.195357 7.365523 3.440314 3.120193 4.787587 5.938707 4.751907 4.873997 5.920306 5.702202 3.958806 4.350284 0.000000 3.019762 5.029325 6.230710 5.238040 6.767618 4.807787 5.769064 5.445721 7.240082 6.926290 7.641697 5.608875 3.414807 2.178321 3.940073 1.093229 3.459084 7.074305 2.183362 4.904733 5.061903 7.901154 7.562360 7.131333 7.489957 8.728971 7.536820 2.522313 5.034717 0.000000 3.018985 5.012878 4.995182 6.077342 8.156041 6.963011 6.197812 5.603259 7.078080 6.502258 6.820254 7.034390 3.416992 3.944485 2.180753 3.459193 1.093268 9.099154 2.182648 4.517037 5.929851 8.108999 7.156384 6.248298 7.492673 7.804338 6.129010 5.038080 2.539969 4.358047 0.000000 10.745910 5.170934 6.223961 4.344423 2.058782 3.806746 4.449040 5.777107 4.641253 6.416813 6.124436 3.303689 6.559015 6.526330 7.843289 7.842647 8.967493 1.098312 8.944967 6.550078 5.818362 4.079172 4.682836 7.508873 6.236098 6.539146 6.800381 5.681017 8.081715 8.123182 9.966558 0.000000 9.838273 5.163285 6.502814 4.553711 2.134757 2.639708 4.145618 5.129882 4.808677 5.952448 6.113068 2.697461 6.121773 5.793229 7.468632 6.967325 8.411304 1.102534 8.172313 5.942730 4.839998 4.321956 5.198340 6.978879 5.670039 6.657048 6.861037 4.852021 7.903194 7.087257 9.455277 1.820050 0.000000 9.228463 4.285232 5.634897 3.211610 2.115401 2.829464 4.055485 5.295078 4.778782 6.327346 6.232086 2.740086 5.334485 5.064192 6.699566 6.312680 7.685289 1.102274 7.498768 5.859229 5.230639 4.592162 4.829367 7.341421 6.351038 6.913315 6.737734 4.130575 7.119000 6.508944 8.731697 1.815492 1.805961 0.000000 C13H15BrO4S 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 0 332.10569999999984 AuxInfo=1/0/N:18,10,11,16,17,14,15,8,9,19,13,12,7,1,6,3,4,5,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:34BrSO1O1OO1CCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s7;s8;s9s10;s5s6s7;s2;s13;s13;s14;s15;s5;s1s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5112051 0.1239568 0.1170972 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= 54056 LenC2= 9963 LenP2D= 31537. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 8.44D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 222 223 224 224 224 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1214.78448768151 -1214.16119585482 0.623291826690 -1214.99989092079 -0.838695065971 -1214.48792958272 0.511961338071 -1215.30469569116 -0.816766108441 -1215.36492305390 -0.060227362733 -1215.46350537773 -0.098582323830 -1215.46724175971 -0.003736381980 -1215.46961509602 -0.002373336308 -1215.47022636955 -0.000611273534 -1215.47027691774 -0.000050548193 -1215.47028815696 -0.000011239216 -1215.47028891494 -0.000000757980 -1215.47028913565 -0.000000220713 -1215.47028916235 -0.000000026700 -1215.47028916720 -0.000000004846 -1215.47028916742 -0.000000000223 -1215.47028916750 -0.000000000085 -1215.47028916742 0.000000000082 -1215.47028917 19 1.201650458463e+03 -6.086832149135e+03 2.050391964684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=353041730. IVT= 179065 IEndB= 179065 NGot= 402653184 MDV= 55694840 LenX= 55694840 LenY= 55641958 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652611 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=352872986. 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 104 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.84D+02 1.23D+01. AX will form 104 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 3.14D+02 4.07D+00. 102 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 7.42D-01 1.79D-01. 102 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 6.74D-04 2.99D-03. 81 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.16D-07 6.12D-05. 11 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.03D-11 4.98D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 3.16D-15 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 505 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.582 -3.639 177.057 9.090 10.602 142.543 455.725 -13.240 395.141 30.277 55.227 319.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2909.100S 2017-06-30T07:38:37.000+02:00 -88.28013 -18.82321 -18.77626 -18.76724 -18.76372 -10.04570 -9.98989 -9.97845 -9.97037 -9.95676 -9.94937 -9.94887 -9.94824 -9.94737 -9.92042 -9.91315 -9.90943 -9.90267 -7.87277 -5.89304 -5.89108 -5.88883 -1.02507 -0.96276 -0.94551 -0.87538 -0.82939 -0.79295 -0.77500 -0.71914 -0.71246 -0.70078 -0.66618 -0.65566 -0.62653 -0.59150 -0.56558 -0.55583 -0.53117 -0.50573 -0.49497 -0.47175 -0.46698 -0.45256 -0.43678 -0.43074 -0.42322 -0.41960 -0.41616 -0.41264 -0.39534 -0.39255 -0.38608 -0.37238 -0.36509 -0.35415 -0.34847 -0.34604 -0.34276 -0.32702 -0.31773 -0.31593 -0.30866 -0.30377 -0.29404 -0.27206 -0.27080 -0.26621 -0.25136 -0.24764 -0.24467 -0.23933 -0.23749 -0.23012 -0.12158 -0.08760 -0.07618 -0.06289 -0.04307 -0.02064 -0.01561 0.01364 0.03259 0.03541 0.04295 0.04774 0.06522 0.07758 0.08907 0.09679 0.09922 0.10609 0.11981 0.12089 0.13203 0.13672 0.14126 0.14406 0.15128 0.15995 0.16505 0.16896 0.17620 0.17804 0.18766 0.18848 0.19973 0.20439 0.21227 0.21657 0.22955 0.23394 0.24096 0.24277 0.25655 0.26301 0.27352 0.28278 0.29187 0.29770 0.30018 0.30602 0.31153 0.31951 0.33259 0.34410 0.34681 0.34895 0.35862 0.36334 0.36994 0.37749 0.37974 0.38743 0.39139 0.39761 0.40946 0.41438 0.42382 0.42589 0.43035 0.44424 0.45092 0.45419 0.47427 0.47881 0.48489 0.49966 0.50751 0.51466 0.52622 0.55513 0.56695 0.57766 0.58342 0.58751 0.59757 0.60781 0.63707 0.67150 0.68061 0.70126 0.71601 0.73228 0.73941 0.74889 0.77248 0.78059 0.80125 0.81010 0.83397 0.84808 0.86483 0.87093 0.88936 0.89566 0.91366 0.92784 0.95610 0.97203 0.98847 0.99124 1.01254 1.02837 1.04176 1.04759 1.05623 1.08351 1.09261 1.10535 1.12536 1.14885 1.16149 1.19244 1.20446 1.21020 1.24493 1.29017 1.32231 1.37111 1.42314 1.42853 1.44973 1.56784 1.68582 1.75290 5.10350 5.16990 5.19675 7.28230 7.56654 22.25673 22.38196 22.48495 22.50089 22.51456 22.53589 22.59765 22.60514 22.62163 22.66008 22.66517 22.67425 22.74281 41.42628 41.44980 41.50591 41.55356 191.68912 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 Br S O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.041010 0.849220 -0.539575 -0.520895 -0.242852 -0.244063 -0.021366 -0.471702 -0.475643 -0.430400 -0.425540 0.223507 -0.058204 -0.205976 -0.262596 -0.170725 -0.160432 -0.499072 -0.213381 0.245600 0.270285 0.250289 0.284071 0.231425 0.215509 0.229432 0.234690 0.298030 0.301732 0.264064 0.263644 0.236433 0.242065 0.261417 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br S O O O O C C C C C C C C C C C C C 0.041010 0.849220 -0.539575 -0.520895 -0.242852 -0.244063 -0.021366 0.044184 0.058717 0.016534 0.038581 0.223507 -0.058204 0.092054 0.039136 0.093339 0.103212 0.240842 -0.213381 0.00000 3.01998151e-01 3.26054257e-01 -1.46047942e+00 2.78582243e+02 -3.63866302e+00 1.77057240e+02 9.08966822e+00 1.06018574e+01 1.42542559e+02 -12.0367 -4.1383 0.0012 0.0015 0.0019 5.9430 18.9051 32.8311 35.0791 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6945 32.5507 34.3093 46.5448 58.4424 92.6448 97.9702 111.0901 116.4009 153.3811 169.3480 182.2126 186.4564 202.0804 213.6490 235.9720 253.9334 277.7202 301.1120 319.8708 338.8773 357.1438 404.0067 406.9761 443.6638 468.8778 489.6023 514.5358 564.3237 610.4682 662.0204 685.8097 704.2519 707.9819 754.0847 795.3198 816.0245 828.8351 843.1862 859.6599 894.7353 907.3486 909.4565 922.0427 960.2737 963.0370 976.9886 982.6634 1019.9821 1043.3517 1052.2341 1055.8238 1059.8332 1108.7514 1114.6988 1141.1103 1144.6696 1156.6338 1160.7082 1183.1889 1216.5586 1233.2474 1255.8781 1285.8159 1287.6087 1299.9813 1313.3044 1326.8773 1373.4173 1375.5242 1419.1766 1443.0415 1448.0731 1451.9885 1461.9062 1463.9806 1474.4364 1482.2966 1561.2915 1586.0028 1596.4564 2995.6909 3001.4223 3009.6706 3010.3454 3012.1641 3067.6869 3070.0825 3077.8354 3088.3940 3117.4563 3151.6266 3157.2924 3166.0763 3176.6358 3182.7852 5.3412 4.5043 3.7615 4.3288 4.5765 1.6350 9.3137 2.0644 7.4853 3.0201 6.1038 8.3886 4.3615 6.3530 7.2060 5.0489 2.3830 4.1239 4.7826 3.3919 9.2323 6.3381 7.5852 3.1884 5.3003 3.6199 5.9202 4.2935 2.1432 7.1003 2.6889 7.2747 4.1163 5.2871 3.8610 14.6325 2.0227 1.3582 1.3301 1.9923 6.3525 2.3072 1.5883 15.9746 1.4197 1.9039 5.2710 1.4496 3.1243 6.4414 1.5735 1.8744 1.8723 1.3648 1.2808 2.2683 2.4886 1.4267 1.9176 1.1343 1.5070 1.5869 1.7792 1.2303 1.2318 1.3042 1.4232 1.5993 5.0816 3.8597 1.2009 1.0790 2.0311 1.0509 1.0535 1.0772 1.0842 1.0969 5.9473 8.1105 9.4284 1.0662 1.0623 1.0387 1.0500 1.0644 1.0999 1.0981 1.0993 1.1048 1.1052 1.0899 1.1052 1.0893 1.0960 1.0979 0.0010 0.0028 0.0026 0.0055 0.0092 0.0083 0.0527 0.0150 0.0598 0.0419 0.1031 0.1641 0.0893 0.1529 0.1938 0.1656 0.0905 0.1874 0.2555 0.2045 0.6247 0.4763 0.7294 0.3111 0.6147 0.4689 0.8361 0.6697 0.4021 1.5590 0.6943 2.0159 1.2029 1.5614 1.2936 5.4532 0.7936 0.5497 0.5572 0.8675 2.9963 1.1191 0.7740 8.0017 0.7713 1.0403 2.9643 0.8247 1.9151 4.1314 1.0265 1.2311 1.2391 0.9885 0.9377 1.7402 1.9212 1.1245 1.5222 0.9356 1.3141 1.4220 1.6534 1.1984 1.2033 1.2986 1.4462 1.6590 5.6475 4.3027 1.4251 1.3238 2.5094 1.3053 1.3265 1.3602 1.3887 1.4199 8.5416 12.0201 14.1580 5.6374 5.6382 5.5432 5.6064 5.6901 6.0986 6.0981 6.1353 6.2087 6.3281 6.3783 6.4912 6.4331 6.5159 6.5530 1.2227 0.5830 0.9200 1.3027 3.0578 0.0965 2.2735 0.4756 1.4707 1.0121 0.7230 0.6908 13.3214 4.0441 0.8521 0.5166 11.8126 3.9853 30.1851 2.1132 26.1263 0.6063 11.4174 2.5872 14.1065 2.7142 18.9181 106.9187 1.7122 0.7914 1.8914 50.5661 4.1626 3.1712 10.8424 81.1319 3.9939 22.2679 31.6093 2.2963 4.2709 10.4191 0.8103 58.9257 1.0334 4.7949 57.9411 6.7303 29.2710 74.8434 0.8596 5.1408 20.1240 5.4701 2.6145 154.8244 3.0442 28.5081 33.6522 10.3335 26.4030 67.9007 77.8737 3.4718 2.0245 2.9259 5.5586 3.0423 3.0900 21.1692 23.9865 39.4483 50.3938 16.4354 4.9843 24.3641 11.8869 9.8298 41.5728 3.1669 128.7183 3.3704 39.2230 46.8206 7.3756 7.6251 10.9778 19.7178 9.0484 32.0158 16.3915 5.4658 14.8511 3.0404 1.6687 5.5993 35 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.07 0.01 0.00 -0.07 -0.02 0.02 -0.11 0.04 -0.02 -0.11 -0.07 0.10 0.08 0.08 0.17 -0.07 0.02 0.00 -0.02 -0.03 -0.05 -0.11 -0.06 -0.08 0.07 -0.04 -0.13 -0.06 -0.08 -0.18 0.03 -0.08 0.10 -0.01 0.02 -0.01 -0.03 -0.01 -0.01 0.02 -0.10 0.00 -0.05 0.08 -0.02 0.05 -0.09 0.00 -0.02 0.09 0.18 0.10 0.15 -0.01 0.03 0.00 -0.08 -0.17 -0.08 0.01 -0.16 -0.04 -0.05 0.13 -0.01 -0.10 0.11 -0.03 -0.19 -0.12 -0.11 -0.10 -0.03 -0.06 -0.22 0.09 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