Gaussian 09 GINC-KIMIK2035 CBGUSER 000131601 EM64L-G09RevD.01 16-Jul-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 431.0920609999997 0 1 AuxInfo=1/0/N:19,20,16,17,11,12,14,15,25,23,24,27,9,10,13,22,26,21,18,1,8,7,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1,24.1,27.4/rA:47BrP4OOO1O1NN1CC3C3C3C3C3C3CCC3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s9;s10;s10;;s11s13;s12s13;s3;s4;s6s7s13;s16;s17;s7;s21;s21;s22;s23;s1s24s25;s8s22;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s7;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3025.inp" -scrdir="/scratch/" chk=000131601.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131601 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 79 31 16 16 16 16 14 14 12 12 12 12 12 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 78.9183361 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 2 3 4 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 3 4 5 9 16 17 18 18 21 44 27 10 28 29 11 12 14 30 15 31 14 15 18 32 33 19 34 35 20 36 37 38 39 40 41 42 43 22 23 24 27 25 45 26 46 26 47 1.8899 1.6188 1.6188 1.5019 1.7826 1.4164 1.4165 1.2416 1.4018 1.4165 1.0148 1.1583 1.5018 1.0965 1.0958 1.3898 1.3898 1.3949 1.0835 1.3951 1.0865 1.395 1.395 1.4543 1.0859 1.0869 1.5139 1.0946 1.0899 1.5138 1.0943 1.0929 1.0951 1.095 1.0936 1.0951 1.095 1.0936 1.3859 1.3865 1.395 1.4326 1.3951 1.0786 1.3949 1.0884 1.3949 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 3 3 3 4 4 5 2 2 18 18 21 2 2 2 10 10 28 9 9 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 3 3 3 19 19 34 4 4 4 20 20 36 6 6 7 16 16 16 38 38 39 17 17 17 41 41 42 7 7 22 21 21 24 21 21 25 22 22 26 23 23 26 1 1 24 2 2 2 2 2 2 3 4 7 7 7 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 5 9 5 9 9 16 17 21 44 44 10 28 29 28 29 29 11 12 12 14 30 30 15 31 31 15 18 18 13 32 32 13 33 33 19 34 35 34 35 35 20 36 37 36 37 37 7 13 13 38 39 40 39 40 40 41 42 43 42 43 43 22 23 23 24 27 27 25 45 45 26 46 46 26 47 47 24 25 25 103.7875 113.4865 105.2966 114.445 105.0132 113.7732 120.9063 119.0588 128.5013 117.4873 113.9352 113.5187 109.0386 110.9376 108.1609 109.8759 104.9087 119.6454 119.617 120.7376 119.6242 121.7528 118.6194 119.6333 120.9788 119.3878 119.9817 120.0081 120.0102 120.0194 117.1585 122.783 120.0038 118.7728 121.2228 109.0018 108.9116 111.3487 109.2759 110.2473 108.0189 109.0083 109.2719 109.9835 110.4294 109.1596 108.9789 125.041 119.0665 115.8816 110.5336 110.6808 110.9473 106.9259 108.8091 108.8313 110.6254 110.6043 110.9532 106.8872 108.8378 108.8188 120.7168 118.031 121.2522 119.3902 121.8855 118.7243 119.362 125.7382 114.8999 119.9873 120.0311 119.9816 119.9978 119.1687 120.8336 120.0063 119.983 120.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 8 8 27 27 22 22 2 2 -1 -2 179.9953 estimate D2E/DX2|estimate D2E/DX2 180.0055 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 4 5 9 3 5 9 3 3 3 4 4 4 5 5 5 2 2 2 2 2 2 21 21 44 44 18 18 44 44 2 2 28 28 29 29 9 9 12 12 9 9 11 11 10 10 30 30 10 10 31 31 15 15 18 18 14 14 18 18 14 14 15 15 3 3 3 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 7 7 23 23 7 7 22 22 21 21 27 27 21 21 45 45 22 22 46 46 23 23 47 47 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 16 16 16 17 17 17 18 18 18 18 21 21 21 21 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 16 16 16 17 17 17 10 28 29 10 28 29 10 28 29 19 34 35 20 36 37 6 13 6 13 22 23 22 23 11 12 11 12 11 12 14 30 14 30 15 31 15 31 13 32 13 32 13 33 13 33 11 32 11 32 12 33 12 33 6 7 6 7 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 24 27 24 27 25 45 25 45 26 46 26 46 26 47 26 47 1 25 1 25 1 24 1 24 -50.0985 -174.9336 60.0003 170.3118 -65.4725 60.0044 64.8835 -174.4678 -59.4156 174.1012 -65.25 49.8021 -60.0033 60.6454 175.6976 -179.9981 60.8554 -58.1559 179.9948 59.2277 -60.3593 0.0043 -178.7808 176.6117 -2.1734 179.9536 -0.0095 3.2462 -176.7169 -89.9592 90.0011 148.8985 -31.1413 34.9128 -145.127 179.9746 -0.7194 0.0148 179.3208 -179.9814 -0.08 -0.0216 179.8798 0.0086 -177.7802 -179.3192 2.892 0.0051 -179.7213 -179.8979 0.3757 -0.025 177.6348 -179.9764 -2.3166 0.0181 179.7376 179.9696 -0.3109 154.1428 -26.9953 -25.8087 153.0533 60.3137 -57.9602 -178.8866 179.233 60.959 -59.9673 -62.1935 179.5326 58.6062 59.1119 -59.1237 -179.9869 179.1669 60.9314 -59.9318 -61.0435 -179.2791 59.8577 -179.9861 0.0137 -0.0242 179.9756 179.9744 -0.0312 0.0115 -179.9941 0.0139 -179.9939 -179.9859 0.0063 0.0116 179.9908 -179.9834 -0.0042 179.9958 0.0088 0.0035 -179.9834 179.9914 -0.0217 0.0126 179.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 282 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 47 47 47 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= 21115 NPrTT= 106181 LenC2= 16103 LenP2D= 48376. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 319 RedAO= T EigKep= 5.21D-04 NBF= 319 NBsUse= 319 1.00D-06 EigRej= -1.00D+00 NBFU= 319 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00115 0.00139 0.00199 0.00322 0.00366 0.00523 0.00574 0.00791 0.01131 0.01497 0.01624 0.01692 0.01803 0.02008 0.02037 0.02148 0.02153 0.02156 0.02157 0.02158 0.02162 0.02173 0.02177 0.02183 0.02202 0.02224 0.02236 0.02250 0.02293 0.04641 0.05015 0.05228 0.05539 0.05570 0.05675 0.05741 0.05776 0.05792 0.05829 0.05862 0.06699 0.06930 0.07682 0.09109 0.09400 0.10467 0.10981 0.12442 0.13164 0.13287 0.13402 0.13632 0.15362 0.15438 0.15709 0.15885 0.15976 0.15996 0.15997 0.16000 0.16009 0.16014 0.16029 0.16067 0.16197 0.16241 0.16658 0.17791 0.18835 0.20962 0.21418 0.21746 0.22026 0.22404 0.22730 0.23066 0.23413 0.23567 0.24105 0.24540 0.24773 0.24999 0.25065 0.25343 0.25933 0.26730 0.30369 0.30981 0.31661 0.33305 0.33982 0.34055 0.34115 0.34215 0.34243 0.34272 0.34323 0.34342 0.34401 0.34455 0.34690 0.34774 0.34944 0.34996 0.35109 0.35157 0.35244 0.35323 0.35632 0.35803 0.36105 0.37681 0.39880 0.40708 0.42250 0.42551 0.42723 0.43239 0.43676 0.43979 0.44772 0.45615 0.46393 0.46450 0.46662 0.47121 0.47170 0.47606 0.48185 0.50859 0.59740 0.71668 0.86663 1.27257 RFO step: Lambda=-1.85966361D-08. 1 2 0.00130500 0.00000083 0.00000045 0.00000000 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 R41 R42 R43 R44 R45 R46 R47 R48 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 A77 A78 A79 A80 A81 A82 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 3.69930 3.28925 3.29524 3.00529 3.56503 2.81570 2.82522 2.39630 2.65567 2.66400 1.93537 2.26382 2.86206 2.08795 2.08264 2.67778 2.68534 2.66416 2.07193 2.65615 2.07089 2.68402 2.68281 2.84266 2.07336 2.06836 2.88450 2.09209 2.09620 2.88310 2.09177 2.08990 2.08406 2.08420 2.09003 2.08474 2.08530 2.08960 2.71629 2.68482 2.68261 2.71382 2.66215 2.06146 2.65271 2.06507 2.66939 2.06678 1.84098 1.93654 1.88248 2.02616 1.72293 2.03407 2.09491 2.06318 2.23702 2.03289 2.01312 1.97394 1.81015 1.87443 1.95026 1.96225 1.88398 2.10049 2.10917 2.07352 2.10945 2.09091 2.08282 2.10090 2.08683 2.09521 2.07269 2.17017 2.04013 2.09951 2.05459 2.12861 2.11011 2.11297 2.06008 1.85163 1.91059 1.90755 1.95422 1.93728 1.90167 1.85753 1.89890 1.89865 1.95147 1.95820 1.89742 2.13950 2.12914 2.01450 1.92761 1.92909 1.92213 1.89073 1.89648 1.89699 1.93096 1.93510 1.91736 1.89343 1.89327 1.89271 2.05531 2.15850 2.06937 2.10861 2.07867 2.09588 2.09962 2.07484 2.10872 2.07915 2.08686 2.11717 2.10039 2.08459 2.09820 2.08379 2.09018 2.10922 3.08863 3.13767 -0.81922 -3.02694 1.00886 -1.57117 0.58059 2.76824 1.01551 3.13152 -1.15973 2.92589 -1.24128 0.75065 -1.17520 0.94082 2.93275 3.02651 0.91479 -1.16676 -2.94450 1.23321 -0.83116 -0.06120 3.09017 3.06079 -0.07102 -3.11757 0.02159 0.04344 -3.10059 -2.12332 1.02304 2.12502 -1.01180 0.00336 -3.13347 -3.12209 0.01526 0.01483 -3.13101 3.12667 -0.03837 -0.01023 3.10792 -0.00314 -3.11256 -3.14051 0.03326 -0.00608 3.12717 -3.12412 0.00913 -0.01309 3.09493 -3.13263 -0.02461 0.01772 -3.11578 3.13890 0.00540 2.89537 -0.25594 -0.22454 2.90733 1.03090 -1.06118 3.12566 3.11424 1.02216 -1.07419 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0.00003 0.00010 0.00001 0.00007 0.00004 0.00000 0.00001 -0.00003 0.00001 0.00004 -0.00006 -0.00003 -0.00001 -0.00002 0.00004 0.00002 -0.00002 -0.00001 -0.00005 -0.00003 -0.00001 0.00017 -0.00008 -0.00002 -0.00015 0.00010 -0.00004 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00010 0.00001 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00005 -0.00002 0.00000 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 0.00001 0.00000 0.00007 -0.00009 -0.00012 0.00000 0.00010 0.00006 0.00001 0.00009 -0.00001 0.00005 -0.00003 -0.00001 0.00008 0.00005 -0.00011 -0.00005 0.00006 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00004 0.00013 -0.00008 0.00001 -0.00011 0.00011 0.00004 -0.00002 -0.00002 -0.00007 -0.00003 -0.00008 0.00000 0.00008 0.00008 0.00009 0.00001 -0.00005 -0.00007 -0.00007 0.00009 -0.00003 -0.00002 0.00006 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00006 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 -0.00001 0.00026 0.00028 0.00035 -0.00100 -0.00106 -0.00092 -0.00095 -0.00104 -0.00092 -0.00087 -0.00096 -0.00084 -0.00077 -0.00086 -0.00074 -0.00073 -0.00068 -0.00071 0.00107 0.00109 0.00101 0.00037 0.00028 0.00029 0.00021 -0.00042 -0.00042 -0.00035 -0.00034 -0.00148 -0.00131 -0.00150 -0.00132 -0.00146 -0.00129 0.00011 -0.00012 -0.00006 -0.00029 -0.00007 -0.00006 0.00010 0.00012 -0.00006 -0.00026 0.00017 -0.00003 -0.00002 0.00006 -0.00004 0.00004 0.00014 0.00034 -0.00005 0.00016 -0.00010 -0.00018 0.00008 0.00000 0.00131 0.00139 0.00113 0.00121 -0.00003 -0.00003 -0.00003 -0.00010 -0.00010 -0.00011 0.00007 0.00007 0.00006 0.00017 0.00014 0.00014 0.00020 0.00017 0.00017 0.00021 0.00018 0.00018 -0.00002 -0.00004 -0.00003 -0.00005 0.00000 0.00003 0.00001 0.00004 0.00003 -0.00001 0.00004 0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00004 -0.00004 3.69930 3.28942 3.29515 3.00527 3.56487 2.81581 2.82518 2.39631 2.65564 2.66400 1.93536 2.26382 2.86216 2.08796 2.08265 2.67780 2.68531 2.66418 2.07193 2.65616 2.07089 2.68403 2.68281 2.84270 2.07337 2.06837 2.88448 2.09210 2.09616 2.88315 2.09175 2.08990 2.08407 2.08420 2.09002 2.08474 2.08530 2.08961 2.71628 2.68482 2.68261 2.71382 2.66216 2.06146 2.65272 2.06508 2.66940 2.06678 1.84105 1.93645 1.88236 2.02615 1.72303 2.03412 2.09492 2.06326 2.23701 2.03293 2.01309 1.97393 1.81023 1.87448 1.95015 1.96220 1.88404 2.10047 2.10919 2.07351 2.10945 2.09092 2.08281 2.10090 2.08685 2.09520 2.07265 2.17030 2.04004 2.09952 2.05448 2.12872 2.11016 2.11295 2.06005 1.85156 1.91056 1.90747 1.95422 1.93736 1.90175 1.85762 1.89891 1.89860 1.95140 1.95813 1.89751 2.13947 2.12912 2.01456 1.92763 1.92908 1.92216 1.89072 1.89646 1.89699 1.93096 1.93512 1.91730 1.89345 1.89328 1.89273 2.05529 2.15853 2.06937 2.10861 2.07867 2.09588 2.09962 2.07485 2.10871 2.07915 2.08687 2.11717 2.10039 2.08459 2.09820 2.08379 2.09018 2.10921 3.08858 3.13767 -0.81895 -3.02667 1.00921 -1.57217 0.57953 2.76731 1.01456 3.13049 -1.16065 2.92502 -1.24224 0.74981 -1.17597 0.93996 2.93201 3.02578 0.91411 -1.16747 -2.94343 1.23431 -0.83015 -0.06084 3.09045 3.06109 -0.07081 -3.11799 0.02117 0.04308 -3.10094 -2.12481 1.02173 2.12352 -1.01313 0.00190 -3.13475 -3.12198 0.01514 0.01477 -3.13130 3.12659 -0.03842 -0.01013 3.10804 -0.00320 -3.11282 -3.14033 0.03324 -0.00610 3.12723 -3.12416 0.00918 -0.01295 3.09527 -3.13267 -0.02445 0.01762 -3.11596 3.13897 0.00539 2.89669 -0.25454 -0.22341 2.90854 1.03087 -1.06120 3.12563 3.11413 1.02206 -1.07429 -1.03943 -3.13150 1.05533 1.06028 -1.04133 -3.13309 3.13162 1.03000 -1.06175 -1.01444 -3.11605 1.07538 -3.14113 0.00779 0.00276 -3.13150 -3.13909 0.00468 0.00005 -3.13936 -0.00296 3.14079 3.13124 -0.00820 -0.00265 3.14089 3.13672 -0.00293 -3.14108 0.00033 -0.00169 3.13973 -3.13929 0.00247 0.00033 -3.14108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.006269 0.001305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.902790e-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 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 2 3 4 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 3 4 5 9 16 17 18 18 21 44 27 10 28 29 11 12 14 30 15 31 14 15 18 32 33 19 34 35 20 36 37 38 39 40 41 42 43 22 23 24 27 25 45 26 46 26 47 1.9576 1.7406 1.7438 1.5903 1.8865 1.49 1.495 1.2681 1.4053 1.4097 1.0242 1.198 1.5145 1.1049 1.1021 1.417 1.421 1.4098 1.0964 1.4056 1.0959 1.4203 1.4197 1.5043 1.0972 1.0945 1.5264 1.1071 1.1093 1.5257 1.1069 1.1059 1.1028 1.1029 1.106 1.1032 1.1035 1.1058 1.4374 1.4207 1.4196 1.4361 1.4088 1.0909 1.4038 1.0928 1.4126 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 A80 3 3 3 4 4 5 2 2 18 18 21 2 2 2 10 10 28 9 9 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 3 3 3 19 19 34 4 4 4 20 20 36 6 6 7 16 16 16 38 38 39 17 17 17 41 41 42 7 7 22 21 21 24 21 21 25 22 22 26 23 23 26 1 1 24 2 2 2 2 2 2 3 4 7 7 7 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 5 9 5 9 9 16 17 21 44 44 10 28 29 28 29 29 11 12 12 14 30 30 15 31 31 15 18 18 13 32 32 13 33 33 19 34 35 34 35 35 20 36 37 36 37 37 7 13 13 38 39 40 39 40 40 41 42 43 42 43 43 22 23 23 24 27 27 25 45 45 26 46 46 26 47 47 24 25 25 105.4804 110.9554 107.8583 116.0903 98.7168 116.5434 120.0296 118.2113 128.172 116.4759 115.3435 113.0984 103.7142 107.3972 111.7417 112.4287 107.9439 120.3492 120.8466 118.8037 120.8625 119.8004 119.3367 120.373 119.5665 120.0469 118.7562 124.3417 116.8907 120.2933 117.7196 121.9604 120.9006 121.064 118.0338 106.0905 109.4685 109.2944 111.9684 110.9978 108.9576 106.4286 108.7991 108.7846 111.8109 112.1966 108.7142 122.5843 121.9907 115.4225 110.4441 110.5288 110.1302 108.3306 108.6602 108.6897 110.6361 110.8732 109.8567 108.4856 108.4764 108.4442 117.7604 123.673 118.5664 120.8143 119.0992 120.0851 120.2996 118.8797 120.8206 119.1264 119.5686 121.3049 120.3434 119.4384 120.2181 119.3923 119.7582 120.8495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 8 27 22 2 -1 176.9653 -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 4 5 9 3 5 9 3 3 3 4 4 4 5 5 5 2 2 2 2 2 2 21 21 44 44 18 18 44 44 2 2 28 28 29 29 9 9 12 12 9 9 11 11 10 10 30 30 10 10 31 31 15 15 18 18 14 14 18 18 14 14 15 15 3 3 3 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 7 7 23 23 7 7 22 22 21 21 27 27 21 21 45 45 22 22 46 46 23 23 47 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 16 16 16 17 17 17 18 18 18 18 21 21 21 21 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 16 16 16 17 17 17 10 28 29 10 28 29 10 28 29 19 34 35 20 36 37 6 13 6 13 22 23 22 23 11 12 11 12 11 12 14 30 14 30 15 31 15 31 13 32 13 32 13 33 13 33 11 32 11 32 12 33 12 33 6 7 6 7 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 24 27 24 27 25 45 25 45 26 46 26 46 26 47 26 47 1 25 1 25 1 24 1 -46.9376 -173.4309 57.8033 -90.0215 33.2653 158.6084 58.1842 179.4231 -66.4479 167.641 -71.1201 43.0089 -67.3338 53.9051 168.0341 173.406 52.4134 -66.8503 -168.7076 70.6578 -47.6221 -3.5067 177.0538 175.3705 -4.0691 -178.6235 1.2369 2.4886 -177.6509 -121.6575 58.6158 121.7548 -57.9719 0.1923 -179.5344 -178.8825 0.8742 0.8497 -179.3936 179.1448 -2.1983 -0.5861 178.0708 -0.18 -178.3364 -179.9378 1.9058 -0.3484 179.1737 -178.9989 0.5233 -0.7498 177.3266 -179.4863 -1.4099 1.0152 -178.521 179.8455 0.3092 165.8927 -14.664 -12.8653 166.5779 59.0662 -60.8009 179.0872 178.4327 58.5656 -61.5463 -59.5586 -179.4256 60.4625 60.7398 -59.6719 -179.5211 179.4169 59.0053 -60.8439 -58.1351 -178.5467 61.6041 -179.9723 0.4483 0.16 -179.4194 -179.857 0.2667 0.0024 -179.8739 -0.1712 179.9545 179.404 -0.4703 -0.152 179.9578 179.7219 -0.1683 -179.9704 0.0197 -0.0983 179.8917 -179.8678 0.1422 0.0215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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8.648755 7.150224 6.495693 6.657320 4.382434 5.114838 5.318473 9.747264 11.727989 2.943534 9.767703 13.146298 1.386535 2.416029 0.000000 2.855558 11.060029 10.590147 12.458676 11.332496 5.310668 3.705135 3.483226 10.039490 8.626879 7.652698 8.490219 6.125664 6.327212 7.317866 10.665689 13.202374 4.937434 10.476804 14.500730 2.400957 1.395036 2.790055 0.000000 2.855234 10.928502 10.652872 12.450162 10.879775 4.115145 3.683725 5.380312 10.032532 8.536243 7.841797 8.046358 5.774273 6.453303 6.700253 11.041476 13.120454 4.338458 10.978201 14.534094 2.401199 2.789795 1.395112 2.416135 0.000000 1.889921 11.619260 11.230059 13.090051 11.721398 5.207367 4.188650 4.821806 10.660325 9.193061 8.347163 8.866931 6.519101 6.969806 7.584399 11.457855 13.802858 5.164997 11.300120 15.164313 2.772359 2.415983 2.416178 1.394881 1.394882 0.000000 5.281235 9.362438 8.818910 10.623453 9.893686 5.149567 2.866225 1.158250 8.264428 6.986108 5.853425 7.172247 4.962935 4.702948 6.268511 8.682304 11.392643 4.259378 8.527361 12.587274 2.463876 1.432597 3.736246 2.432986 4.222159 3.715630 0.000000 13.025841 2.378061 3.650395 2.951914 3.017546 6.757424 6.987123 8.774547 1.096502 2.117596 3.332532 2.606407 4.739308 4.484546 3.974986 4.191444 2.901155 6.166409 5.593511 4.282692 8.390451 9.212428 9.076810 10.578912 10.461029 11.144119 8.880037 0.000000 12.758831 2.403044 2.936968 2.855341 3.669917 7.035478 6.726801 7.876602 1.095835 2.138988 2.653757 3.335359 4.767182 4.016913 4.496571 2.919052 3.339024 6.195173 4.288434 4.436595 8.122666 8.736641 9.020444 10.130904 10.376681 10.876792 8.171274 1.738235 0.000000 10.699687 3.611122 3.103241 4.667044 4.616609 5.645136 4.823699 5.729404 2.730018 2.165758 1.083481 3.406983 3.388604 2.137199 3.873215 2.923641 5.571019 4.603616 3.495081 6.683636 6.151160 6.635158 7.177058 8.018585 8.472528 8.841589 6.014486 3.692855 2.497150 0.000000 11.553829 3.593172 4.658015 4.795265 3.302606 4.852139 5.752944 8.401070 2.717080 2.160172 3.404769 1.086462 3.396724 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1.420748 2.457169 0.000000 2.915479 11.431779 11.039194 12.790023 11.871606 5.376942 3.747470 3.584793 10.243466 8.810665 7.780430 8.652725 6.205020 6.417617 7.454020 11.021830 14.146082 5.006931 11.130122 15.172250 2.484316 1.419577 2.844101 0.000000 2.927891 11.253415 10.909537 12.801808 11.370849 4.230385 3.767760 5.451593 10.301333 8.790690 8.070376 8.253570 5.947660 6.665980 6.889138 11.195670 14.033435 4.472345 11.265006 15.214052 2.454116 2.819201 1.408752 2.449395 0.000000 1.957587 11.965031 11.575098 13.428046 12.238302 5.302388 4.247408 4.913970 10.893772 9.409962 8.520303 9.053269 6.644885 7.117216 7.750185 11.698830 14.725221 5.266907 11.753792 15.835319 2.839170 2.434259 2.447562 1.403756 1.412580 0.000000 5.384357 9.683924 9.341929 10.865091 10.362207 5.085403 2.792443 1.197961 8.341592 7.030224 5.826606 7.200985 4.869436 4.606450 6.257050 9.152372 12.286762 4.181639 9.417259 13.183619 2.477141 1.436090 3.766710 2.474153 4.255229 3.750062 0.000000 13.350446 2.401695 3.827259 2.957542 3.090584 6.995001 7.164699 8.607405 1.104897 2.180449 3.292126 2.872116 4.879727 4.502364 4.199180 4.431130 4.217240 6.347420 5.869607 4.948561 8.566438 9.363222 9.385732 10.770070 10.776495 11.396739 8.895410 0.000000 13.119311 2.452931 3.165421 2.752782 3.824032 7.236717 6.974615 7.890412 1.102085 2.186798 2.658846 3.479478 4.891909 4.066389 4.638687 3.173524 4.245859 6.384128 4.640688 4.897371 8.370549 8.988432 9.351276 10.406263 10.706970 11.175236 8.336328 1.784851 0.000000 10.948926 4.187327 4.150445 4.982635 5.368751 5.841622 4.987877 5.535025 2.750300 2.180446 1.096417 3.439401 3.443232 2.168948 3.911021 3.863260 6.454669 4.751332 4.855284 7.211283 6.317703 6.759451 7.450138 8.164135 8.729269 9.036032 6.011045 3.540852 2.401448 0.000000 11.838305 3.108852 3.989494 4.653478 2.695827 4.882822 5.865465 8.346804 2.760570 2.181063 3.436493 1.095869 3.448916 3.920827 2.172345 5.122674 5.603146 4.664244 6.112852 6.811313 7.169196 8.288044 7.632041 9.604841 9.032942 9.919988 8.250589 2.816713 3.833311 4.346561 0.000000 8.495445 5.978700 5.699763 7.149570 6.785542 4.106308 2.666662 3.542067 4.695189 3.433898 2.151822 3.921222 2.207003 1.097175 3.454618 5.591213 8.561388 2.866756 6.121312 9.492537 3.910921 4.330524 5.117625 5.734419 6.333497 6.585946 3.727618 5.390209 4.715799 2.457592 5.016602 0.000000 9.548951 5.324936 5.628958 6.972873 4.992547 2.467242 4.015408 7.144733 4.733213 3.451186 3.908855 2.182042 2.161974 3.426323 1.094531 6.568588 7.991923 2.641309 7.201746 9.245210 5.108506 6.403917 5.304627 7.587401 6.674150 7.688232 6.723302 4.973969 5.615158 5.005156 2.519099 4.352529 0.000000 14.565690 2.982410 2.131975 2.729993 4.386733 8.857716 8.717364 9.552851 3.705492 4.523694 4.797989 5.529110 6.769628 5.963562 6.558780 1.107085 3.544308 8.122499 2.195428 4.299658 10.014678 10.611632 10.911559 11.959027 12.211684 12.685340 9.992567 4.550663 3.261267 4.419852 5.726230 6.415559 7.423542 0.000000 12.798254 3.092952 2.131390 3.600421 4.517168 7.342257 6.987197 7.776721 3.067036 3.339653 3.231904 4.445189 5.201614 4.278798 5.248555 1.109260 4.799191 6.504681 2.184910 5.678744 8.266214 8.818286 9.218827 10.164571 10.499201 10.919957 8.192323 4.125611 2.633598 2.840561 4.950338 4.643697 6.201355 1.803885 0.000000 16.775363 3.090946 3.379091 2.127670 3.546664 10.277980 10.737548 12.177171 4.692208 5.880752 6.801734 6.414505 8.427220 8.018905 7.685467 3.837827 1.106915 9.821674 4.660219 2.192683 12.089425 12.927222 12.784700 14.298504 14.156889 14.854676 12.487855 4.962595 4.754555 6.754724 6.026783 8.769694 8.276938 3.237872 4.693136 0.000000 16.737507 2.906345 3.991160 2.126745 2.804361 9.959028 10.614921 12.304980 4.349565 5.587715 6.757092 5.896627 8.190264 7.963614 7.240547 4.830094 1.105926 9.592136 5.895073 2.196727 11.989446 12.917842 12.619390 14.301674 14.020418 14.796797 12.552690 4.238016 4.687237 6.884342 5.280475 8.849440 7.719794 4.413702 5.466433 1.798297 0.000000 12.622023 4.348123 2.645782 5.188905 5.228103 7.372749 7.359514 8.558768 4.992998 4.862796 4.780486 5.429396 5.836020 5.293074 5.877809 2.173054 5.944696 6.802503 1.102836 7.086028 8.443793 9.096665 9.148229 10.300866 10.332556 10.854645 8.738355 6.058329 4.943441 4.748671 5.840554 5.586537 6.576117 3.106823 2.527428 5.418130 6.469913 0.000000 14.398257 4.289528 2.661686 4.648128 5.139156 8.882138 9.011583 10.185559 5.420031 5.747560 5.951535 6.356744 7.267834 6.724740 7.077768 2.174181 5.012277 8.359977 1.102909 6.060247 10.152960 10.832311 10.844565 12.062181 12.059701 12.617594 10.431788 6.369465 5.312281 5.828835 6.525295 7.119568 7.746244 2.536003 3.101226 4.247353 5.636238 1.788219 0.000000 13.741186 4.939403 3.388700 5.203682 6.125274 8.845665 8.505443 9.094915 5.497230 5.707723 5.501601 6.587428 7.058420 6.228457 7.198497 2.171442 5.907151 8.117642 1.105995 6.732920 9.603068 10.066649 10.465144 11.279927 11.622638 11.991594 9.485493 6.534011 5.100906 5.111751 7.017278 6.372045 8.022440 2.550388 2.530083 5.335472 6.685247 1.794434 1.794824 0.000000 17.762853 4.261505 5.403783 2.671698 4.802454 11.325410 11.562553 12.655514 4.914361 6.411587 7.357129 7.105441 9.250101 8.724487 8.507463 5.675038 2.175106 10.739643 6.941413 1.103197 12.971447 13.709649 13.800321 15.127228 15.196474 15.806721 13.111671 4.597094 4.784136 7.170363 6.696707 9.473627 9.170026 4.907713 6.057630 3.106917 2.537266 7.718494 6.875245 7.429522 0.000000 17.787602 4.383238 4.965427 2.666405 5.266248 11.597261 11.664178 12.518980 5.209023 6.657730 7.386822 7.530964 9.450025 8.763874 8.879365 4.854831 2.178322 10.934766 5.927771 1.103492 13.052920 13.706996 13.941247 15.112812 15.312030 15.849962 13.037647 5.260614 4.838162 7.034309 7.290819 9.387908 9.634539 3.881825 5.363527 2.541134 3.111664 6.858956 5.793643 6.241942 1.790730 0.000000 18.760109 4.916655 5.688814 3.394426 5.278077 12.224464 12.599548 13.814639 6.059487 7.487749 8.445018 8.094059 10.255592 9.778436 9.470420 5.965103 2.167134 11.716879 6.945453 1.105770 13.993660 14.779269 14.758396 16.184287 16.152406 16.812739 14.233313 5.938239 5.976576 8.279854 7.619778 10.527679 10.071606 5.128479 6.619190 2.538536 2.548598 7.798104 6.604565 7.434949 1.792474 1.792351 0.000000 6.671929 7.570034 7.359500 8.876475 8.119464 3.226574 1.024153 2.718338 6.291695 4.881286 3.844475 4.903079 2.547543 2.491469 3.933698 7.412985 10.256900 2.075361 7.829929 11.245891 2.066934 2.541764 3.374806 3.958027 4.520885 4.745099 2.325044 6.831180 6.473080 4.329962 5.939438 1.946066 4.457219 8.292185 6.526431 10.487977 10.425251 7.150240 8.783349 8.114790 11.173171 11.220130 12.266898 0.000000 5.106867 9.412713 9.173842 11.031699 9.372657 2.152158 2.737934 5.700516 8.595533 7.086623 6.614269 6.351528 4.259120 5.283918 4.952499 9.662188 12.187730 2.768496 9.825801 13.425647 2.169244 3.443947 1.090878 3.934967 2.179297 3.440506 4.642192 9.032734 9.146391 7.446603 7.030963 5.279129 4.593878 10.681338 9.065493 12.325824 12.086065 8.907658 10.542831 10.342456 13.412475 13.619053 14.319927 3.742745 0.000000 3.032217 12.149980 11.730214 13.431910 12.686433 6.410582 4.613569 3.576177 10.899856 9.515078 8.396667 9.475507 7.037850 7.086249 8.339416 11.598995 14.819320 5.942924 11.693242 15.786250 3.469559 2.177249 3.936837 1.092790 3.446020 2.181477 2.694621 11.436602 10.971260 8.663064 10.462508 6.295000 8.548854 12.500659 10.697765 14.973856 15.032132 10.901033 12.660477 11.752289 15.733943 15.666588 16.818000 4.639684 5.027685 0.000000 3.030063 11.870235 11.531860 13.471538 11.863732 4.657227 4.656719 6.545186 11.015345 9.500926 8.887008 8.839518 6.649113 7.499242 7.445354 11.909352 14.647924 5.146816 11.937984 15.877570 3.441038 3.912894 2.166855 3.438194 1.093694 2.178682 5.348917 11.466485 11.492225 9.608873 9.534318 7.258680 7.086164 12.945731 11.275016 14.752870 14.574214 10.971331 12.674115 12.347896 15.871996 16.026164 16.783715 5.490651 2.505252 4.349267 0.000000 0.4731094 0.0350013 0.0343085 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= 297 297 297 297 297 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 21115 NPrTT= 106181 LenC2= 15725 LenP2D= 46969. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 319 RedAO= T EigKep= 5.56D-04 NBF= 319 NBsUse= 319 1.00D-06 EigRej= -1.00D+00 NBFU= 319 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= 293 293 293 293 293 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1498.74449363669 -1498.46531626260 0.279177374084 -1499.12094102269 -0.655624760090 -1499.32921923845 -0.208278215760 -1499.42390127741 -0.094682038960 -1499.43200661666 -0.008105339251 -1499.43344411163 -0.001437494971 -1499.43391119278 -0.000467081147 -1499.43393747303 -0.000026280246 -1499.43394645695 -0.000008983919 -1499.43394742113 -0.000000964179 -1499.43394771760 -0.000000296474 -1499.43394776957 -0.000000051974 -1499.43394777430 -0.000000004730 -1499.43394777511 -0.000000000809 -1499.43394777524 -0.000000000129 -1499.43394778 16 1.486325609111e+03 -8.365209385839e+03 2.950144915212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 327755 IEndB= 327755 NGot= 939524096 MDV= 939315062 LenX= 939315062 LenY= 939212860 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. Fock matrices will be formed incrementally for 20 cycles. -9.47804228e-01 8.29446926e-01 -1.83049808e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 15 8 8 8 8 7 7 6 6 6 6 6 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 0.025426547 0.000923252 0.002449416 0.021824877 -0.001055299 -0.014009083 0.016177979 0.016519801 0.037705899 -0.039666727 0.042230346 -0.001457477 0.003042124 -0.075935590 0.046414463 0.020071901 -0.032638340 0.014653225 0.009390187 0.008601106 -0.003093164 -0.039573648 0.068553242 -0.032781551 0.020768731 -0.000762807 -0.038915625 -0.022990630 0.005537290 -0.004126070 0.010649383 0.008971081 0.001815336 0.006362080 -0.012813648 0.000544328 -0.000655531 0.013700933 -0.004675279 -0.009353946 0.013805588 -0.001106848 -0.005634418 -0.014700168 -0.001271068 -0.010148120 0.033893694 0.000322169 -0.023087647 -0.014446971 -0.017181156 0.005784601 0.010888993 -0.005964637 0.004636576 -0.002275997 0.005469195 -0.002869313 0.005332476 0.003389684 -0.049695267 -0.026250635 0.006680154 0.003726958 0.024570409 -0.010029961 0.028234548 -0.017854460 0.010782257 0.018658841 0.007567869 -0.001198721 0.003111512 -0.006511204 0.003060446 -0.007665312 0.003717165 -0.002409516 0.034592097 -0.066222545 0.031449423 -0.004487372 -0.004563406 -0.000169898 -0.002712664 0.006386051 -0.000184075 -0.004769966 0.006209254 0.000125042 -0.004646046 -0.003144250 -0.000346843 0.005691682 0.003786096 0.002202687 0.006259075 -0.002650980 0.001978009 -0.007996829 0.002407839 -0.004139939 0.006809325 0.000862595 -0.011291859 -0.000359482 -0.009135427 0.001886934 0.005850009 -0.002406222 -0.009944914 0.006393399 -0.000423215 0.000884405 -0.004143110 -0.000112479 0.003703860 -0.000728944 0.006467481 -0.003030174 0.001013066 0.005148372 -0.003651488 -0.003313605 -0.001352139 0.004691434 -0.002987970 -0.004201307 -0.004647926 -0.006814314 0.003939274 -0.003827197 -0.013977650 -0.000648490 -0.001169118 0.000774948 0.003185650 -0.001228056 0.003028067 -0.003100279 0.001643278 0.075935590 0.017586712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1499.49581121289 -1499.49631871577 -0.000507502880 -1499.49631485345 0.000003862320 -1499.49632053191 -0.000005678458 -1499.49632102526 -0.000000493352 -1499.49632115325 -0.000000127985 -1499.49632116042 -0.000000007169 -1499.49632116124 -0.000000000826 -1499.49632116157 -0.000000000331 -1499.49632116160 -0.000000000028 -1499.49632116 10 1.483869968766e+03 -8.223475056589e+03 2.881145204886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 327755 IEndB= 327755 NGot= 939524096 MDV= 939315062 LenX= 939315062 LenY= 939212860 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-1.23233 0.08944 1.20633 -1.39703 1.73576 1.32950 -0.49886 0.14338 0.00890 0.72828 -0.06980 0.00791 -0.00339 0.02194 -0.02659 -0.75377 -0.04741 0.00390 -0.03181 0.09259 -0.04778 -0.09308 -0.04557 -0.03223 0.00241 -0.03489 0.00954 0.00131 0.01186 0.06258 0.02348 0.03881 0.00799 -0.06454 0.00101 -0.00595 -0.05297 -0.00162 0.00086 0.00102 0.02613 -0.00399 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.21490 0.78723 0.93618 1.37153 1.34903 0.18038 0.53871 0.53462 0.00757 0.02484 0.02070 0.74230 1.22723 0.95512 1.02575 1.03934 0.30972 1.82881 1.83101 1.82884 0.16579 0.16448 0.16575 0.54667 0.57854 0.54864 0.33172 0.12110 0.29189 1.13248 0.85932 0.94027 0.96748 1.29235 0.97360 1.12064 0.50717 0.25301 0.44839 1.13246 0.85937 0.93597 0.97070 0.95817 1.22780 1.20447 0.26205 0.49928 0.48881 1.13272 0.85905 0.96536 1.01460 1.18243 0.94896 1.18050 0.50101 0.35349 0.48420 1.13251 0.85918 0.97251 0.86687 1.30780 1.04539 1.02497 0.43347 0.27352 0.33902 1.15911 0.83111 0.82038 0.76078 0.97099 1.04789 1.10826 0.14429 0.26498 0.37391 1.16045 0.82960 0.95200 0.77743 0.86360 0.93775 0.89842 0.20642 0.18781 0.21251 1.17419 0.81414 0.70301 0.87341 0.87221 0.95473 0.88729 0.10928 0.34531 0.20075 1.17441 0.81402 0.75594 0.38526 0.87636 0.91457 0.78300 -0.13214 -0.25732 0.15254 1.17439 0.81401 0.75141 0.56119 0.90918 0.91907 0.78477 0.11094 0.19022 0.24412 1.17438 0.81399 0.75152 0.58616 0.93109 0.91656 0.76909 0.08166 0.11512 0.19504 1.17434 0.81389 0.75059 0.48878 0.88885 0.91460 0.80571 -0.04463 -0.23567 0.19209 1.17437 0.81399 0.74980 0.57154 0.92222 0.91513 0.77603 0.11935 0.05711 0.22383 1.17440 0.81396 0.75441 0.58095 0.91348 0.93618 0.75632 0.03438 0.17389 0.20504 1.17445 0.81423 0.74874 0.60958 0.96749 0.66795 0.93307 0.17470 0.02064 0.11604 1.17446 0.81427 0.74938 0.60210 0.69284 0.95202 0.92160 0.01472 0.16791 0.12552 1.17453 0.81393 0.78995 0.25021 0.89877 0.81455 0.77378 0.10206 0.10948 0.13640 1.17423 0.81436 0.72732 0.67892 0.93872 0.91176 0.86601 0.23838 0.18517 0.12183 1.17423 0.81437 0.72741 0.67496 0.89200 0.92362 0.90068 0.16106 0.21103 0.17577 1.17438 0.81397 0.76468 0.33872 0.82256 0.90655 0.84015 -0.07666 -0.04505 0.10782 1.17424 0.81397 0.74779 0.42183 0.91934 0.86604 0.86134 -0.11819 -0.03466 0.14922 1.17435 0.81405 0.75497 0.54585 0.91853 0.90312 0.80492 0.03851 0.17484 0.18604 1.17438 0.81396 0.75527 0.55965 0.90180 0.90268 0.80990 0.02735 0.16800 0.16666 1.17441 0.81403 0.75824 0.54124 0.91482 0.88416 0.80654 -0.03201 0.10517 0.19531 1.17449 0.81404 0.74443 0.67398 0.76746 0.91412 0.85555 -0.01726 0.10867 0.20428 1.17458 0.81355 0.78591 0.34587 0.82407 0.87349 0.83645 0.24445 0.18351 0.19133 0.50063 0.19298 0.50530 0.21682 0.51554 0.24727 0.50936 0.21031 0.51700 0.26741 0.50879 0.21320 0.51358 0.25920 0.51724 0.27647 0.51535 0.27037 0.51207 0.24578 0.50777 0.25381 0.50820 0.25806 0.50692 0.28749 0.50852 0.26076 0.50900 0.26509 0.50663 0.28073 0.49192 0.16696 0.50126 0.17365 0.50955 0.21440 0.51078 0.23175 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Br P O O O O N N C C C C C 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 0.034302 1.297322 -0.494712 -0.539076 -0.622319 -0.255252 -0.481713 -0.025991 -0.934322 0.533358 -0.459293 -0.334603 0.251452 -0.323373 -0.343014 -0.226898 -0.214806 0.136344 -0.656690 -0.655135 0.352881 0.199088 -0.315176 -0.279622 -0.161903 -0.239739 -0.273198 0.306391 0.277878 0.237195 0.280333 0.215589 0.278009 0.227222 0.206289 0.214284 0.242148 0.238420 0.233744 0.205590 0.230715 0.225908 0.212646 0.341113 0.325086 0.276052 0.257475 0.00000 -1.08528269e+00 1.32120462e+00 -6.37257384e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7585 3.3582 -1.6197 4.6379 -155.4848 -183.4523 -181.0040 -20.8168 11.3854 9.1656 17.8290 -10.1386 -7.6903 -20.8168 11.3854 9.1656 -362.6267 1.7418 34.6642 -43.8009 64.2105 -11.6543 -50.1629 -9.1144 26.5853 -25.5231 -26335.4429 -2044.9640 -1282.5752 -372.2673 -338.8647 -305.6767 109.1146 -483.2212 64.3166 -5154.4687 -5047.7436 -570.0908 86.5975 -88.8973 -112.4772 0 -1499.4963212 8.757E-9 1.067E-5 13.2553932,-7.5378206,-5.7175726,-15.476796,8.4647298,6.8144117 C01 [X(C19H20Br1N2O4P1)] -1.0852827 1.3212046 -0.6372574 @ 0.000000466 0.000001532 -0.000006692 -0.000002439 -0.000055476 -0.000042489 0.000005076 -0.000001189 0.000033643 0.000012101 -0.000009668 0.000022689 0.000008082 0.000036770 -0.000000588 0.000001527 0.000001149 -0.000002806 -0.000006206 -0.000000426 -0.000003204 -0.000004010 0.000003196 -0.000007034 -0.000050200 0.000007732 -0.000000396 0.000020000 -0.000020634 0.000007771 0.000004548 0.000009952 0.000000846 -0.000018112 0.000012635 -0.000004411 -0.000002290 -0.000005472 -0.000000125 -0.000007056 -0.000000094 -0.000006684 0.000013185 0.000005157 0.000007660 0.000007549 0.000033476 -0.000008353 0.000005839 0.000017397 0.000001618 0.000004038 -0.000004349 0.000000238 0.000002053 -0.000001905 0.000001109 -0.000017992 -0.000005578 0.000000512 0.000003347 0.000000988 -0.000003199 -0.000004968 -0.000003337 0.000000010 -0.000005350 -0.000000766 -0.000004234 -0.000000719 0.000003673 -0.000008722 0.000000465 0.000000037 -0.000003998 0.000007426 -0.000000347 -0.000001668 0.000004161 -0.000001934 -0.000005125 0.000010653 -0.000009980 0.000006555 0.000001353 -0.000000057 0.000005145 0.000001020 -0.000001272 -0.000001456 0.000000833 -0.000002767 0.000005066 -0.000001582 0.000003002 -0.000003444 -0.000001878 -0.000001922 -0.000000467 0.000001026 -0.000002601 0.000005167 -0.000006143 -0.000006742 0.000000628 0.000001633 0.000006324 0.000004955 0.000003148 -0.000007619 -0.000003611 0.000002386 0.000002438 0.000002710 0.000000111 -0.000000270 0.000004306 0.000001674 0.000001982 0.000001617 -0.000000094 -0.000002250 0.000005439 0.000002390 -0.000001902 0.000007437 -0.000003187 -0.000002055 0.000004817 0.000001297 0.000000813 -0.000000446 0.000002793 0.000001473 -0.000000502 0.000000524 0.000000429 -0.000006062 0.000001521 0.000000454 -0.000004224 431.0920609999997 AuxInfo=1/0/N:19,20,16,17,11,12,14,15,25,23,24,27,9,10,13,22,26,21,18,1,8,7,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1,24.1,27.4/rA:47BrP4OOO1O1NN1CC3C3C3C3C3C3CCC3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s9;s10;s10;;s11s13;s12s13;s3;s4;s6s7s13;s16;s17;s7;s21;s21;s22;s23;s1s24s25;s8s22;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s7;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000131601 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H20BrN2O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 431.0920609999997 0 1 AuxInfo=1/0/N:19,20,16,17,11,12,14,15,25,23,24,27,9,10,13,22,26,21,18,1,8,7,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1,24.1,27.4/rA:47BrP4OOO1O1NN1CC3C3C3C3C3C3CCC3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s9;s10;s10;;s11s13;s12s13;s3;s4;s6s7s13;s16;s17;s7;s21;s21;s22;s23;s1s24s25;s8s22;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s7;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8115.inp" -scrdir="/scratch/" chk=000131601-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 000131601 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 79 31 16 16 16 16 14 14 12 12 12 12 12 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 78.9183361 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000255 0.000045 0.092471 0.025189 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.675334e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2358.9635455059 319 735 319 101 101 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 431.0920609999997 AuxInfo=1/0/N:19,20,16,17,11,12,14,15,25,23,24,27,9,10,13,22,26,21,18,1,8,7,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1,24.1,27.4/rA:47BrP4OOO1O1NN1CC3C3C3C3C3C3CCC3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s9;s10;s10;;s11s13;s12s13;s3;s4;s6s7s13;s16;s17;s7;s21;s21;s22;s23;s1s24s25;s8s22;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s7;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.907183 0.000000 13.473496 1.740596 0.000000 15.375940 1.743764 2.773198 0.000000 14.158497 1.590330 2.745690 2.830028 0.000000 7.126172 7.336205 7.238770 8.975661 7.241050 0.000000 6.204913 7.783246 7.565195 9.215892 8.147679 2.345705 0.000000 6.454160 9.472777 9.143398 10.499619 10.309823 5.836463 3.491200 0.000000 12.850488 1.886529 2.933027 2.756231 2.961347 6.583233 6.648447 8.045030 0.000000 11.367268 2.845110 3.367356 4.139764 3.552772 5.100296 5.164724 6.867294 1.514537 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3.801805 1.504272 2.586642 2.492018 7.167001 9.614956 0.000000 13.546791 4.069919 2.410548 4.555134 5.126000 8.206533 8.126776 9.126809 4.841705 5.039764 5.051827 5.779575 6.472953 5.804268 6.439837 1.526410 5.234385 7.574310 0.000000 17.784723 4.059576 4.910593 2.419300 4.648418 11.347529 11.614419 12.743699 5.042803 6.499157 7.410138 7.199743 9.300994 8.764147 8.580514 5.128831 1.525672 10.779161 6.250446 0.000000 4.796725 9.158606 8.867262 10.609951 9.475711 2.960490 1.409726 3.538421 8.057565 6.571581 5.719231 6.255378 3.823813 4.312335 5.003539 9.051224 11.916490 2.531998 9.275318 13.013306 0.000000 4.244165 10.048381 9.700726 11.385601 10.530000 4.379382 2.437431 2.633130 8.830332 7.407488 6.364490 7.306816 4.864660 5.007364 6.163264 9.691021 12.752215 3.786480 9.885336 13.762537 1.437396 0.000000 4.252404 9.860004 9.568379 11.413852 9.975668 2.876379 2.495363 4.896200 8.913288 7.400334 6.733877 6.845032 4.551100 5.341434 5.482894 9.904435 12.641450 3.067066 10.052691 13.823037 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14.779269 14.758396 16.184287 16.152406 16.812740 14.233314 5.938240 5.976576 8.279854 7.619779 10.527679 10.071606 5.128479 6.619190 2.538536 2.548598 7.798104 6.604565 7.434949 1.792475 1.792351 0.000000 6.671930 7.570033 7.359500 8.876475 8.119463 3.226574 1.024152 2.718339 6.291695 4.881286 3.844474 4.903078 2.547543 2.491469 3.933697 7.412985 10.256900 2.075360 7.829928 11.245891 2.066933 2.541764 3.374805 3.958027 4.520885 4.745099 2.325045 6.831180 6.473080 4.329962 5.939438 1.946066 4.457219 8.292186 6.526431 10.487977 10.425251 7.150240 8.783349 8.114790 11.173171 11.220130 12.266899 0.000000 5.106866 9.412713 9.173843 11.031699 9.372657 2.152159 2.737934 5.700517 8.595534 7.086623 6.614269 6.351528 4.259121 5.283918 4.952499 9.662188 12.187731 2.768496 9.825801 13.425648 2.169244 3.443947 1.090878 3.934967 2.179296 3.440506 4.642192 9.032734 9.146391 7.446603 7.030963 5.279129 4.593879 10.681339 9.065493 12.325824 12.086066 8.907658 10.542831 10.342456 13.412475 13.619053 14.319927 3.742745 0.000000 3.032218 12.149979 11.730215 13.431909 12.686432 6.410583 4.613569 3.576177 10.899856 9.515078 8.396667 9.475507 7.037850 7.086249 8.339416 11.598995 14.819320 5.942924 11.693242 15.786250 3.469559 2.177249 3.936837 1.092790 3.446020 2.181477 2.694620 11.436601 10.971259 8.663064 10.462507 6.295000 8.548855 12.500659 10.697764 14.973856 15.032131 10.901033 12.660476 11.752288 15.733942 15.666588 16.818000 4.639684 5.027685 0.000000 3.030063 11.870234 11.531861 13.471538 11.863732 4.657227 4.656719 6.545187 11.015345 9.500926 8.887008 8.839518 6.649113 7.499243 7.445354 11.909353 14.647925 5.146816 11.937985 15.877570 3.441039 3.912894 2.166856 3.438195 1.093694 2.178682 5.348918 11.466485 11.492225 9.608874 9.534318 7.258681 7.086165 12.945731 11.275016 14.752870 14.574214 10.971332 12.674115 12.347896 15.871996 16.026164 16.783715 5.490651 2.505252 4.349267 0.000000 C19H20BrN2O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 431.0920609999997 AuxInfo=1/0/N:19,20,16,17,11,12,14,15,25,23,24,27,9,10,13,22,26,21,18,1,8,7,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1,24.1,27.4/rA:47BrP4OOO1O1NN1CC3C3C3C3C3C3CCC3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s9;s10;s10;;s11s13;s12s13;s3;s4;s6s7s13;s16;s17;s7;s21;s21;s22;s23;s1s24s25;s8s22;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s7;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4731093 0.0350013 0.0343085 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= 21115 NPrTT= 106181 LenC2= 15725 LenP2D= 46969. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 319 RedAO= T EigKep= 5.56D-04 NBF= 319 NBsUse= 319 1.00D-06 EigRej= -1.00D+00 NBFU= 319 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= 293 293 293 293 293 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1498.82209443657 -1498.32711212356 0.494982313014 -1499.05664099063 -0.729528867066 -1499.30462246356 -0.247981472932 -1499.47534999336 -0.170727529805 -1499.48812148116 -0.012771487794 -1499.49525577644 -0.007134295287 -1499.49626658112 -0.001010804681 -1499.49633135394 -0.000064772812 -1499.49635844148 -0.000027087538 -1499.49636010879 -0.000001667313 -1499.49636048249 -0.000000373706 -1499.49636058715 -0.000000104653 -1499.49636060720 -0.000000020049 -1499.49636060996 -0.000000002763 -1499.49636061015 -0.000000000194 -1499.49636061015 0.000000000006 -1499.49636061 17 1.483869709881e+03 -8.223474229042e+03 2.881144613045e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 328279 IEndB= 328279 NGot= 939524096 MDV= 939314538 LenX= 939314538 LenY= 939212336 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523303 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 9.02D+02 1.55D+01. AX will form 144 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 2.15D+02 3.09D+00. 141 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 1.60D+00 1.66D-01. 141 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.43D-03 3.64D-03. 109 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 3.68D-07 6.42D-05. 17 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 4.12D-11 5.64D-07. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 6.73D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 695 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 494.655 2.497 249.829 30.904 -31.395 168.795 721.907 -4.532 568.341 75.108 -127.397 300.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6924.100S 2017-07-16T10:23:59.000+02:00 -76.49215 -18.79392 -18.79001 -18.76143 -18.74301 -14.07012 -14.04372 -10.03230 -9.99762 -9.98334 -9.97743 -9.97598 -9.96569 -9.96146 -9.95423 -9.95015 -9.94638 -9.94441 -9.94355 -9.93947 -9.93523 -9.93383 -9.92627 -9.92417 -9.89949 -9.89855 -6.46330 -4.68046 -4.67970 -4.67769 -0.97670 -0.96314 -0.92752 -0.89740 -0.87718 -0.86334 -0.82409 -0.80875 -0.77190 -0.74567 -0.73231 -0.70860 -0.70201 -0.69865 -0.69289 -0.66889 -0.62467 -0.61639 -0.58785 -0.57510 -0.57144 -0.56409 -0.54408 -0.53767 -0.52516 -0.50128 -0.48848 -0.47289 -0.45490 -0.45226 -0.44063 -0.43727 -0.43295 -0.42760 -0.42103 -0.41947 -0.41611 -0.40959 -0.40094 -0.39551 -0.38312 -0.38192 -0.37506 -0.37088 -0.36352 -0.35821 -0.35675 -0.35242 -0.34353 -0.34224 -0.34103 -0.33879 -0.33441 -0.32809 -0.32763 -0.32302 -0.32236 -0.31312 -0.30938 -0.28979 -0.27004 -0.26946 -0.26155 -0.25875 -0.25419 -0.25073 -0.24744 -0.23959 -0.23292 -0.22976 -0.22028 -0.10994 -0.09515 -0.06597 -0.06462 -0.06040 -0.04195 -0.03913 -0.00792 0.00376 0.00508 0.02748 0.03646 0.03895 0.04591 0.04764 0.05151 0.06151 0.06923 0.07979 0.08216 0.08520 0.09037 0.09524 0.09728 0.11301 0.11395 0.11911 0.12976 0.13113 0.13481 0.13818 0.14196 0.14911 0.15275 0.15703 0.15967 0.16185 0.16546 0.16939 0.17091 0.17336 0.17729 0.18451 0.18735 0.18784 0.19386 0.20120 0.20666 0.21987 0.22720 0.23463 0.23707 0.24514 0.25002 0.25439 0.25579 0.26047 0.26314 0.26399 0.26815 0.27055 0.27585 0.27733 0.28170 0.28509 0.28642 0.29472 0.30196 0.31401 0.31502 0.31988 0.32517 0.32890 0.33089 0.33819 0.33892 0.34281 0.35233 0.35652 0.35803 0.36353 0.36555 0.37284 0.37490 0.37571 0.37784 0.38502 0.38759 0.39061 0.39876 0.41208 0.41462 0.41741 0.42092 0.42603 0.42931 0.43714 0.44048 0.44630 0.45136 0.45816 0.47100 0.47707 0.48769 0.49400 0.50229 0.50989 0.51625 0.52813 0.53354 0.54899 0.56115 0.56937 0.58448 0.58573 0.59013 0.60757 0.61878 0.62802 0.63184 0.64745 0.65684 0.67030 0.67968 0.68814 0.72664 0.73587 0.74092 0.75271 0.75370 0.76969 0.77846 0.78122 0.79782 0.81088 0.82257 0.82698 0.84398 0.85106 0.85849 0.86808 0.89222 0.91139 0.92271 0.92506 0.92935 0.93357 0.94367 0.94704 0.95110 0.97125 0.98249 0.98586 0.99827 1.00670 1.02457 1.03142 1.04221 1.05461 1.05713 1.06642 1.07189 1.07633 1.08642 1.09168 1.11252 1.11466 1.13346 1.14485 1.14869 1.16421 1.20049 1.23088 1.23910 1.25275 1.26570 1.29945 1.30584 1.35575 1.36487 1.39752 1.43084 1.46568 1.51030 1.56429 1.71277 1.71966 4.67311 4.74280 4.78402 6.27311 7.55933 22.24530 22.31136 22.46970 22.47692 22.48959 22.49597 22.54781 22.55194 22.56194 22.60408 22.60762 22.61607 22.62712 22.63913 22.64927 22.66702 22.70685 22.74428 22.76798 31.46866 31.48630 41.44869 41.48139 41.53315 41.54339 166.64337 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Br P O O O O N N C C C C C 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 0.034289 1.296965 -0.494583 -0.538942 -0.622242 -0.255237 -0.481637 -0.025989 -0.934210 0.533249 -0.459229 -0.334594 0.251534 -0.323403 -0.343035 -0.226951 -0.214863 0.136299 -0.656729 -0.655110 0.352848 0.199155 -0.315192 -0.279658 -0.161908 -0.239721 -0.273225 0.306370 0.277864 0.237189 0.280331 0.215580 0.278014 0.227247 0.206301 0.214305 0.242161 0.238430 0.233764 0.205603 0.230710 0.225899 0.212640 0.341094 0.325067 0.276078 0.257470 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br P O O O O N N C C C C C C C C C C C C C C C C C C C 0.034289 1.296965 -0.494583 -0.538942 -0.622242 -0.255237 -0.140543 -0.025989 -0.349976 0.533249 -0.222040 -0.054263 0.251534 -0.107823 -0.065021 0.206597 0.241602 0.136299 0.021068 0.014139 0.352848 0.199155 0.009876 -0.003580 0.095562 -0.239721 -0.273225 0.00000 -1.10798977e+00 1.36148286e+00 -4.97541351e-01 4.94654752e+02 2.49687801e+00 2.49828796e+02 3.09035308e+01 -3.13948865e+01 1.68795230e+02 -4.5176 -1.0192 -0.0009 -0.0002 0.0008 3.2684 6.2551 13.1927 19.0409 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.8900 13.0644 18.9072 21.8729 30.9910 38.2796 47.9816 57.5917 61.6731 64.0994 73.5694 98.4795 102.6258 113.4638 123.4235 126.7298 136.1619 157.7164 184.0824 205.4349 217.8659 232.4372 242.7936 255.5911 276.5510 281.8012 293.3394 315.2766 326.1376 344.8697 353.6951 357.8317 391.3109 395.0781 401.3648 425.4514 453.1158 492.5124 497.8967 510.0020 571.9055 588.6068 611.1050 619.5075 631.0930 643.2930 665.9624 675.8134 691.7693 713.7235 744.0799 761.1674 770.8740 806.3339 811.2528 813.4667 828.7643 843.1945 856.6164 864.5832 871.1067 877.9589 879.0638 896.3857 899.7885 958.2506 996.8990 1003.1995 1010.3485 1017.2551 1025.1923 1039.6614 1066.8273 1082.4846 1103.5861 1104.6810 1114.3438 1125.1399 1130.4683 1137.7652 1160.1866 1186.9904 1204.7834 1221.1313 1250.8788 1254.7549 1255.3664 1257.3223 1260.7923 1296.0971 1325.1345 1354.8034 1356.8430 1360.7601 1379.8988 1390.7015 1394.4452 1394.7850 1411.8437 1424.2279 1455.5876 1456.7277 1458.6896 1476.7801 1478.5294 1488.4346 1493.6443 1495.0185 1509.6089 1561.7079 1572.7638 1599.6111 1614.5194 1621.4857 2160.3454 2966.3016 2989.9171 2994.5737 2995.8147 3025.6889 3034.1377 3053.7948 3090.6273 3092.7729 3099.1180 3106.6221 3111.9121 3113.8394 3138.6234 3141.3551 3167.4381 3168.9053 3177.8352 3197.5458 3499.1175 5.9173 5.5777 5.5854 2.7988 6.3576 4.1283 2.5974 5.4275 1.9821 3.7978 6.8117 5.4421 7.0837 11.0179 5.9421 5.1502 6.0386 6.2230 8.0674 3.7803 7.5571 1.3823 1.3561 3.9888 3.0876 5.0805 4.5426 4.8708 7.1532 3.7683 9.3552 4.6537 4.1495 4.6379 2.8374 7.3851 5.6532 4.1676 4.8822 4.5364 7.2015 5.4877 5.0220 6.3068 6.5995 6.6057 1.5403 6.0479 3.2356 3.7808 4.2387 4.7707 4.8576 1.0906 3.2201 1.2152 1.6805 5.0341 1.3946 1.6129 6.2758 3.1896 3.0767 1.4366 1.9650 1.4181 1.3177 1.3794 3.2645 2.7197 2.7582 5.9284 3.2343 2.5547 2.1844 2.1153 2.1546 1.5981 1.4197 1.4480 1.1675 1.7720 1.1926 2.1021 3.3045 1.1594 1.4561 1.1479 1.4907 1.8979 1.3726 1.2680 7.1588 1.2562 4.6942 4.6614 1.2461 1.2419 2.7318 1.1891 2.5477 1.0417 1.0406 1.0528 1.0478 1.0800 1.1316 2.4015 2.5780 7.3366 4.6264 6.9004 3.9814 6.2768 12.6202 1.0574 1.0519 1.0414 1.0368 1.0605 1.1053 1.1073 1.0983 1.0981 1.1017 1.1022 1.1017 1.0875 1.0952 1.0917 1.0956 1.0914 1.0938 1.0954 1.0759 0.0001 0.0006 0.0012 0.0008 0.0036 0.0036 0.0035 0.0106 0.0044 0.0092 0.0217 0.0311 0.0440 0.0836 0.0533 0.0487 0.0660 0.0912 0.1611 0.0940 0.2113 0.0440 0.0471 0.1535 0.1391 0.2377 0.2303 0.2853 0.4483 0.2641 0.6895 0.3511 0.3744 0.4265 0.2693 0.7876 0.6839 0.5956 0.7131 0.6952 1.3878 1.1202 1.1050 1.4261 1.5486 1.6106 0.4025 1.6275 0.9123 1.1347 1.3827 1.6285 1.7008 0.4178 1.2486 0.4738 0.6801 2.1088 0.6029 0.7103 2.8058 1.4485 1.4008 0.6801 0.9373 0.7672 0.7715 0.8179 1.9634 1.6582 1.7080 3.7755 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