Gaussian 09 GINC-KIMIK2070 CBGUSER 000063961 EM64L-G09RevD.01 1-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 476.0368999999997 0 1 AuxInfo=1/0/N:17,27,25,26,23,24,16,15,22,9,10,20,21,11,19,18,14,13,12,2,1,6,8,7,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.2,26.1/rA:41BrBrOO1NN2N2N2CC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5s6;;s4s5s11;s6s11;s3s7s9;s11;;s10;s3s8s16;s1s13;s16;s2s15;s19s21;s20;s20;s23;s24;s25s26;s9;s9;s15;s16;s16;s17;s17;s17;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28200.inp" -scrdir="/scratch/" chk=000063961.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 000063961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 79 79 16 16 14 14 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 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 7 7 8 9 9 9 10 11 11 11 13 15 15 16 16 16 16 17 17 17 19 20 20 21 22 23 23 24 24 25 25 26 26 27 19 21 14 18 12 9 10 12 10 13 8 14 18 14 28 29 17 12 13 15 19 21 30 18 20 31 32 33 34 35 22 23 24 22 36 25 37 26 38 27 39 27 40 41 1.9013 1.8902 1.3456 1.3612 1.2279 1.4621 1.3935 1.4034 1.2965 1.4008 1.3824 1.2903 1.3125 1.5036 1.0961 1.0928 1.5103 1.4784 1.3972 1.3995 1.3995 1.3942 1.0872 1.4682 1.525 1.0977 1.0977 1.0922 1.0935 1.0946 1.3958 1.3785 1.3783 1.3931 1.088 1.3949 1.0856 1.3949 1.0858 1.3949 1.0862 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 9 9 10 10 8 7 5 5 5 14 14 28 5 5 6 12 12 13 4 4 5 6 6 11 3 3 7 11 11 21 18 18 18 20 20 31 10 10 10 33 33 34 3 3 8 1 1 13 16 16 23 2 2 15 19 19 21 20 20 25 20 20 26 23 23 27 24 24 27 25 25 26 3 5 5 5 6 7 8 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 18 10 12 12 13 14 18 14 28 29 28 29 29 6 17 17 13 15 15 5 11 11 11 19 19 7 9 9 21 30 30 20 31 32 31 32 32 33 34 35 34 35 35 8 16 16 13 22 22 23 24 24 15 22 22 21 36 36 25 37 37 26 38 38 27 39 39 27 40 40 26 41 41 99.7171 120.8726 117.8086 121.3188 118.3958 104.6983 105.8943 110.5221 109.5221 111.4338 108.2504 110.1055 106.8872 124.2097 118.1419 117.6484 118.6813 120.5456 120.7731 125.5528 119.2233 115.2238 122.1705 118.9528 118.8767 116.1178 115.4929 128.3891 119.7048 120.4736 119.8216 114.7328 109.1157 109.5764 109.0483 108.8412 105.0838 111.0126 109.8566 110.0433 109.761 108.0591 108.0418 113.5726 116.8348 129.5925 121.5563 117.8499 120.5939 118.7831 118.8058 122.4111 119.9788 119.9999 120.0213 120.0302 120.1296 119.8402 118.7899 121.6075 119.6025 118.7952 121.6312 119.5733 120.0102 120.0026 119.9871 120.0067 119.9963 119.9968 119.9869 120.0147 119.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 18 18 14 14 10 10 10 12 12 12 9 9 12 12 9 9 10 10 13 13 10 10 14 8 8 7 7 5 5 28 28 29 29 5 5 5 6 6 6 13 13 15 15 12 12 15 15 12 12 13 13 6 6 11 11 11 11 30 30 20 20 31 31 32 32 18 18 31 31 32 32 1 1 13 13 16 16 24 24 16 16 23 23 2 2 15 15 20 20 37 37 20 20 38 38 23 23 39 39 24 24 40 40 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 14 14 18 18 9 9 9 9 9 9 10 10 10 10 12 12 12 12 10 10 13 13 8 14 14 18 18 14 14 14 14 14 14 17 17 17 17 17 17 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 21 21 21 21 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 7 9 8 16 14 28 29 14 28 29 6 17 6 17 4 11 4 11 5 17 11 19 18 3 9 3 16 3 7 3 7 3 7 33 34 35 33 34 35 4 5 4 5 6 19 6 19 21 30 21 30 1 22 1 22 2 22 2 22 3 8 3 8 3 8 23 24 23 24 23 24 21 36 21 36 25 37 25 37 26 38 26 38 19 36 19 36 27 39 27 39 27 40 27 40 26 41 26 41 25 41 25 41 -0.0126 -179.864 -0.0051 -179.8772 -90.0454 150.7779 32.7243 90.0061 -29.1706 -147.2241 -179.9933 0.0519 -0.0467 179.9985 0.0663 -179.9732 -179.8819 0.0787 0.0051 179.9601 -0.0036 -179.9969 -0.0248 0.024 179.8529 0.0189 179.8709 -45.1639 135.0063 74.7799 -105.0498 -168.7049 11.4653 54.0211 -67.566 173.6002 -125.9367 112.4761 -6.3576 179.888 -0.0752 -0.095 179.9418 0.0403 -179.9663 -179.9767 0.0167 179.9665 -0.0675 -0.0161 179.9499 -0.0323 179.9959 179.9741 0.0022 -179.9852 -0.0036 0.0486 -179.9698 44.8452 -135.0028 -77.835 102.3171 167.6099 -12.238 90.0006 -89.9821 -147.2829 32.7344 -33.1591 146.8582 -179.9946 0.0224 -0.0218 179.9952 -179.9991 -0.1229 -0.0171 179.8591 179.9981 0.1648 0.0161 -179.8172 -179.996 -0.0129 0.0224 -179.9946 0.0139 179.9344 -179.8648 0.0557 -0.012 -179.8567 179.8248 -0.0199 -0.0104 179.9086 -179.9309 -0.0119 0.0094 -179.9096 179.8541 -0.0648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 90679 LenC2= 15831 LenP2D= 49267. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 300 RedAO= T EigKep= 4.37D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00112 0.00320 0.00514 0.00657 0.01305 0.01365 0.01590 0.01620 0.01777 0.01817 0.01886 0.01970 0.02073 0.02117 0.02123 0.02144 0.02152 0.02157 0.02158 0.02160 0.02165 0.02166 0.02196 0.02220 0.02261 0.02285 0.02329 0.02608 0.04096 0.04383 0.04649 0.05463 0.05905 0.06388 0.06643 0.06836 0.07312 0.09781 0.09968 0.12909 0.13041 0.14696 0.15323 0.15866 0.15967 0.15992 0.15999 0.16007 0.16015 0.16046 0.16134 0.17190 0.18169 0.18465 0.19910 0.21987 0.22060 0.22297 0.23334 0.23403 0.23557 0.23964 0.24365 0.24781 0.24928 0.24965 0.25001 0.25018 0.25047 0.25376 0.25961 0.26458 0.29635 0.30829 0.31442 0.31608 0.32916 0.33883 0.33947 0.33952 0.34145 0.34310 0.34407 0.34693 0.34782 0.35037 0.35139 0.35260 0.35272 0.35293 0.35306 0.35416 0.36411 0.36815 0.40247 0.41413 0.42228 0.42693 0.43149 0.43873 0.44955 0.45669 0.45759 0.46115 0.46379 0.46442 0.46498 0.47519 0.48702 0.49314 0.50541 0.50684 0.59768 0.65300 0.66848 0.89788 RFO step: Lambda=-5.02793437D-08. 1 2 0.00079005 0.00000051 0.00000043 0.00000008 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 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 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 3.67713 3.69732 2.66919 2.68378 2.39259 2.81736 2.67137 2.71314 2.50557 2.63986 2.73758 2.51575 2.51815 2.82866 2.08588 2.07741 2.85067 2.78582 2.70898 2.67841 2.70239 2.64312 2.06596 2.82552 2.89843 2.09111 2.08328 2.08723 2.09242 2.07633 2.65272 2.67579 2.68024 2.68233 2.06484 2.67218 2.07247 2.66890 2.07202 2.67063 2.07041 2.67344 2.07052 2.07036 1.79321 2.12660 2.02033 2.13623 2.08048 1.86284 1.86073 1.96945 1.85304 1.91820 1.91232 1.89471 1.91568 2.13913 2.07186 2.07204 2.08049 2.07454 2.12814 2.10771 2.17793 1.99755 2.13202 2.10402 2.04712 1.95601 2.08626 2.24091 2.06805 2.07330 2.14184 1.97300 1.89590 1.86411 1.92026 1.92807 1.87935 1.96819 1.94204 1.87721 1.87501 1.91114 1.88891 1.95193 2.07373 2.25740 2.09213 2.07272 2.11834 2.09637 2.10621 2.08061 2.09118 2.06939 2.12261 2.08210 2.09830 2.10279 2.10273 2.08961 2.09085 2.09994 2.09281 2.09040 2.09599 2.09081 2.09639 2.09861 2.08939 2.09519 2.08848 2.09746 2.09724 -0.00781 3.13189 0.01013 -3.11564 -1.41480 2.77338 0.70264 1.72033 -0.37468 -2.44542 3.10692 -0.05393 -0.02778 3.09456 0.03606 -3.10733 -3.11203 0.02776 0.00300 -3.11934 0.01917 -3.12965 0.00345 0.00303 -3.13646 -0.00866 3.11501 -1.33880 1.80056 0.72179 -2.42204 2.81368 -0.33015 0.94449 -1.16382 3.05338 -2.21560 1.95927 -0.10672 3.13352 -0.00619 -0.01387 3.12960 -0.01701 3.13159 3.13057 -0.00402 -3.13204 0.00925 0.00359 -3.13831 0.00867 -3.13287 -3.13980 0.00184 3.14043 -0.00091 -0.00084 3.14100 1.18390 -1.93871 -0.95264 2.20794 -2.97521 0.18537 1.91657 -1.22549 -2.24374 0.89739 -0.17111 2.97002 -3.14087 0.00019 0.00067 -3.14145 3.13729 -0.00728 -0.00384 3.13477 -3.13769 0.01137 0.00344 -3.13068 3.14066 -0.00041 -0.00118 3.14094 0.00171 -3.14078 -3.13690 0.00379 -0.00092 3.14073 3.13321 -0.00832 0.00085 3.14132 -3.13984 0.00064 -0.00124 3.14147 3.14029 -0.00018 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 -0.00006 -0.00004 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00002 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 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 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0.00015 0.00006 0.00010 0.00012 0.00007 0.00009 -0.00023 -0.00021 -0.00014 -0.00012 -0.00024 -0.00015 -0.00026 -0.00017 0.00121 0.00157 0.00134 0.00169 0.00118 0.00154 -0.00009 0.00020 -0.00018 0.00011 -0.00008 0.00021 0.00007 0.00002 0.00005 -0.00001 0.00016 0.00021 -0.00012 -0.00007 -0.00016 -0.00016 0.00013 0.00013 0.00019 0.00024 0.00009 0.00015 0.00003 0.00015 -0.00002 0.00010 -0.00004 -0.00016 -0.00004 -0.00016 0.00006 0.00004 -0.00006 -0.00008 -0.00005 -0.00003 0.00007 0.00009 -0.00001 -0.00003 0.00004 -0.00005 -0.00002 0.00004 -0.00001 -0.00007 -0.00002 -0.00001 0.00007 -0.00011 -0.00006 -0.00005 0.00002 -0.00005 -0.00004 0.00007 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00006 -0.00001 -0.00004 0.00000 0.00004 -0.00002 -0.00001 -0.00003 0.00004 0.00003 0.00000 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00011 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00008 -0.00015 0.00015 -0.00007 0.00026 -0.00013 -0.00006 0.00001 0.00005 -0.00006 -0.00001 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00007 -0.00011 0.00003 0.00002 -0.00001 -0.00001 -0.00007 0.00005 0.00003 -0.00002 -0.00005 0.00007 0.00003 -0.00008 -0.00001 0.00009 -0.00007 0.00004 0.00012 -0.00011 -0.00001 0.00001 0.00001 -0.00002 0.00007 -0.00012 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00005 0.00009 -0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00011 -0.00046 0.00020 0.00037 0.00043 0.00010 0.00011 0.00046 0.00013 0.00015 0.00007 0.00028 0.00004 0.00025 0.00010 0.00000 0.00013 0.00003 -0.00008 -0.00029 0.00004 0.00012 0.00014 -0.00002 0.00037 -0.00022 -0.00041 -0.00182 -0.00223 -0.00155 -0.00196 -0.00154 -0.00195 0.00027 0.00019 0.00020 0.00048 0.00039 0.00040 -0.00016 -0.00006 -0.00019 -0.00009 0.00003 -0.00004 0.00006 -0.00001 0.00012 0.00014 0.00009 0.00011 -0.00013 -0.00012 -0.00006 -0.00005 -0.00021 -0.00012 -0.00022 -0.00013 0.00152 0.00172 0.00156 0.00176 0.00143 0.00163 0.00024 0.00033 0.00024 0.00033 0.00028 0.00037 0.00004 0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00011 -0.00008 0.00002 0.00000 0.00012 0.00009 0.00015 0.00020 0.00006 0.00011 0.00002 0.00014 -0.00001 0.00011 -0.00003 -0.00016 0.00000 -0.00014 0.00007 0.00005 -0.00005 -0.00007 -0.00007 -0.00005 0.00007 0.00009 3.67712 3.69729 2.66923 2.68373 2.39256 2.81740 2.67135 2.71307 2.50555 2.63985 2.73765 2.51564 2.51808 2.82861 2.08590 2.07736 2.85063 2.78588 2.70898 2.67841 2.70241 2.64313 2.06597 2.82550 2.89849 2.09111 2.08324 2.08723 2.09246 2.07631 2.65271 2.67575 2.68029 2.68236 2.06485 2.67221 2.07243 2.66891 2.07202 2.67064 2.07041 2.67347 2.07052 2.07036 1.79310 2.12663 2.02031 2.13623 2.08049 1.86283 1.86066 1.96930 1.85318 1.91813 1.91258 1.89459 1.91562 2.13915 2.07191 2.07198 2.08047 2.07458 2.12812 2.10768 2.17795 1.99755 2.13201 2.10400 2.04715 1.95608 2.08616 2.24094 2.06806 2.07329 2.14183 1.97293 1.89595 1.86415 1.92024 1.92801 1.87942 1.96822 1.94196 1.87720 1.87510 1.91107 1.88894 1.95205 2.07362 2.25738 2.09214 2.07273 2.11831 2.09644 2.10608 2.08066 2.09119 2.06939 2.12260 2.08211 2.09831 2.10277 2.10272 2.08963 2.09083 2.09990 2.09291 2.09036 2.09597 2.09082 2.09640 2.09861 2.08936 2.09521 2.08850 2.09742 2.09726 -0.00792 3.13143 0.01033 -3.11527 -1.41437 2.77347 0.70275 1.72079 -0.37455 -2.44527 3.10699 -0.05364 -0.02774 3.09481 0.03616 -3.10733 -3.11190 0.02779 0.00293 -3.11962 0.01922 -3.12953 0.00359 0.00301 -3.13609 -0.00887 3.11460 -1.34062 1.79833 0.72024 -2.42400 2.81214 -0.33210 0.94476 -1.16363 3.05358 -2.21513 1.95967 -0.10632 3.13336 -0.00625 -0.01407 3.12951 -0.01698 3.13154 3.13063 -0.00403 -3.13191 0.00938 0.00368 -3.13821 0.00854 -3.13298 -3.13987 0.00179 3.14023 -0.00103 -0.00106 3.14087 1.18541 -1.93699 -0.95108 2.20970 -2.97378 0.18700 1.91681 -1.22515 -2.24350 0.89772 -0.17083 2.97039 -3.14083 0.00019 0.00069 -3.14147 3.13727 -0.00727 -0.00395 3.13469 -3.13767 0.01137 0.00356 -3.13059 3.14081 -0.00021 -0.00111 3.14105 0.00174 -3.14064 -3.13691 0.00390 -0.00095 3.14057 3.13321 -0.00846 0.00092 3.14137 -3.13989 0.00057 -0.00131 3.14142 3.14036 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.003568 0.000790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.393998e-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 1 2 3 3 4 5 5 5 6 6 7 7 8 9 9 9 10 11 11 11 13 15 15 16 16 16 16 17 17 17 19 20 20 21 22 23 23 24 24 25 25 26 26 27 19 21 14 18 12 9 10 12 10 13 8 14 18 14 28 29 17 12 13 15 19 21 30 18 20 31 32 33 34 35 22 23 24 22 36 25 37 26 38 27 39 27 40 41 1.9459 1.9565 1.4125 1.4202 1.2661 1.4909 1.4136 1.4357 1.3259 1.397 1.4487 1.3313 1.3325 1.4969 1.1038 1.0993 1.5085 1.4742 1.4335 1.4174 1.43 1.3987 1.0933 1.4952 1.5338 1.1066 1.1024 1.1045 1.1073 1.0987 1.4038 1.416 1.4183 1.4194 1.0927 1.4141 1.0967 1.4123 1.0965 1.4132 1.0956 1.4147 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 9 9 10 10 8 7 5 5 5 14 14 28 5 5 6 12 12 13 4 4 5 6 6 11 3 3 7 11 11 21 18 18 18 20 20 31 10 10 10 33 33 34 3 3 8 1 1 13 16 16 23 2 2 15 19 19 21 20 20 25 20 20 26 23 23 27 24 24 27 25 25 26 3 5 5 5 6 7 8 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 18 10 12 12 13 14 18 14 28 29 28 29 29 6 17 17 13 15 15 5 11 11 11 19 19 7 9 9 21 30 30 20 31 32 31 32 32 33 34 35 34 35 35 8 16 16 13 22 22 23 24 24 15 22 22 21 36 36 25 37 37 26 38 38 27 39 39 27 40 40 26 41 41 102.7435 121.8454 115.7563 122.3972 119.2025 106.733 106.6122 112.8409 106.1712 109.9049 109.5678 108.559 109.7601 122.5633 118.7086 118.7191 119.2031 118.8623 121.9337 120.7627 124.7861 114.4512 122.1559 120.5514 117.2914 112.0711 119.534 128.3947 118.4904 118.7914 122.7182 113.0443 108.627 106.8059 110.023 110.47 107.6786 112.7691 111.2709 107.5561 107.4299 109.5002 108.2263 111.8371 118.8161 129.3393 119.8702 118.7581 121.3717 120.1129 120.6767 119.2104 119.816 118.5672 121.6168 119.2955 120.2236 120.4808 120.4774 119.7257 119.7967 120.3178 119.9095 119.7714 120.0913 119.7944 120.1143 120.2416 119.713 120.0453 119.6611 120.1757 120.1632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 18 18 14 14 10 10 10 12 12 12 9 9 12 12 9 9 10 10 13 13 10 10 14 8 8 7 7 5 5 28 28 29 29 5 5 5 6 6 6 13 13 15 15 12 12 15 15 12 12 13 13 6 6 11 11 11 11 30 30 20 20 31 31 32 32 18 18 31 31 32 32 1 1 13 13 16 16 24 24 16 16 23 23 2 2 15 15 20 20 37 37 20 20 38 38 23 23 39 39 24 24 40 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 14 14 18 18 9 9 9 9 9 9 10 10 10 10 12 12 12 12 10 10 13 13 8 14 14 18 18 14 14 14 14 14 14 17 17 17 17 17 17 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 21 21 21 21 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 7 9 8 16 14 28 29 14 28 29 6 17 6 17 4 11 4 11 5 17 11 19 18 3 9 3 16 3 7 3 7 3 7 33 34 35 33 34 35 4 5 4 5 6 19 6 19 21 30 21 30 1 22 1 22 2 22 2 22 3 8 3 8 3 8 23 24 23 24 23 24 21 36 21 36 25 37 25 37 26 38 26 38 19 36 19 36 27 39 27 39 27 40 27 40 26 41 26 41 25 41 25 -0.4475 179.444 0.5804 -178.5132 -81.062 158.9028 40.2581 98.5676 -21.4676 -140.1123 178.0134 -3.0897 -1.5915 177.3054 2.0663 -178.0368 -178.3063 1.5906 0.172 -178.7248 1.0986 -179.3155 0.1976 0.1734 -179.7061 -0.496 178.4771 -76.7074 103.1643 41.3558 -138.7725 161.2121 -18.9161 54.1153 -66.682 174.9457 -126.9448 112.258 -6.1143 179.5376 -0.3546 -0.7949 179.313 -0.9746 179.4267 179.3684 -0.2302 -179.4525 0.5298 0.2056 -179.8122 0.497 -179.5001 -179.8975 0.1053 179.9336 -0.0523 -0.0479 179.9661 67.8323 -111.0798 -54.5822 126.5057 -170.4671 10.6208 109.8115 -70.2152 -128.5568 51.4166 -9.8037 170.1696 -179.9586 0.0112 0.0386 -179.9917 179.7536 -0.4169 -0.2201 179.6093 -179.7764 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 476.0368999999997 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5.310635 6.470910 5.066138 4.398389 5.348374 6.063397 5.505452 4.985988 6.208622 4.473254 5.765741 2.565909 6.858422 3.213373 7.045839 1.418323 6.650654 7.251392 2.444743 0.000000 9.135183 9.188363 5.367534 7.315299 7.290039 7.803940 6.468638 5.487206 7.456270 7.605695 7.421291 7.208032 7.699574 6.368079 7.732579 3.860687 8.148049 4.752586 8.256540 2.456747 8.275930 8.533802 1.414059 2.825412 0.000000 8.150248 7.071605 4.463035 5.419965 6.005660 6.736923 6.202727 5.591313 6.334845 6.600665 5.670299 5.509452 6.287014 5.604246 5.702640 3.864344 7.522545 4.510961 6.858222 2.455326 6.327383 6.884982 2.822326 1.412320 2.444892 0.000000 8.541224 7.956109 5.404336 6.690956 6.970321 7.411900 6.828213 6.058261 7.326862 7.359011 6.675472 6.628679 7.065489 6.460271 6.768454 4.374571 8.143746 5.150693 7.504288 2.840806 7.223084 7.584910 2.449637 2.451265 1.413239 1.414721 0.000000 7.490268 7.708479 2.690948 2.225022 2.087520 4.474273 3.325200 4.297132 1.103798 3.378475 3.928900 2.472140 4.695651 2.136752 4.865800 5.159857 3.952112 3.984675 6.096175 5.741364 6.199424 6.737806 6.985770 5.414057 7.806917 6.436715 7.570130 0.000000 7.151958 8.662134 3.389447 3.670023 2.132423 4.022126 2.695456 4.062823 1.099319 2.726429 4.518379 3.314667 4.756784 2.120515 5.755268 5.743290 2.613682 4.314108 6.165947 6.413181 6.924802 7.117259 7.458605 6.363428 8.333097 7.366959 8.295254 1.802040 0.000000 5.878375 3.062808 5.506644 2.556687 4.093023 4.642746 7.026221 7.571904 5.066648 4.859960 2.167184 2.676304 3.468547 5.793375 1.093260 7.253102 6.344870 6.759083 3.932621 6.770761 2.191921 3.464662 7.784282 5.571971 7.790728 5.579791 6.780605 4.739412 5.928848 0.000000 10.247018 9.826329 2.748197 5.545273 5.914963 7.705268 4.267003 3.271350 5.205918 6.847180 7.045220 5.999214 7.794727 3.998186 7.574264 1.106569 7.218911 2.125341 8.935497 2.176983 8.725214 9.359641 3.324035 2.817284 4.526822 4.166567 4.866500 5.150587 5.996502 7.256686 0.000000 10.328317 10.752997 3.390376 6.630881 6.411303 7.881218 4.041005 2.665777 5.740970 7.037001 7.733463 6.789133 8.196923 4.300726 8.444031 1.102424 7.127792 2.098606 9.298485 2.179563 9.490931 9.895473 2.643720 3.467361 4.053105 4.630460 4.867291 6.002981 6.375794 8.327987 1.783466 0.000000 6.042812 9.022739 4.028890 5.066020 2.816467 3.230115 2.533645 3.733344 2.808198 2.187516 4.860170 4.206507 4.433848 2.810632 6.257758 5.804812 1.104513 4.401350 5.638555 6.190745 7.113533 6.868067 6.816629 6.383331 7.550777 7.160120 7.710967 3.908128 2.544171 6.776205 6.479460 6.223499 0.000000 5.894690 8.936398 5.077623 5.106094 2.879808 3.132805 3.828795 5.213629 3.002616 2.171068 4.810574 4.220748 4.343564 3.758761 6.201228 7.214118 1.107261 5.765939 5.519567 7.638092 7.026405 6.754571 8.405035 7.627124 9.097523 8.382281 9.089684 3.905746 2.325406 6.742335 7.728163 7.734580 1.782873 0.000000 4.733831 8.677430 5.520782 5.726313 3.401097 2.482519 4.316410 5.446467 4.002268 2.117253 4.772300 4.612625 3.878456 4.398825 6.158293 7.337301 1.098746 6.014854 4.792295 7.472139 6.720967 6.157465 7.985979 7.483124 8.480574 8.007207 8.492906 5.019988 3.702786 6.904048 8.044506 7.805055 1.799278 1.787262 0.000000 2.988652 3.011172 8.358570 6.190559 6.128329 4.622869 9.131670 9.765709 7.595108 5.786824 3.911779 5.385894 3.459518 8.281743 3.446155 9.910895 7.063197 9.317244 2.169943 9.097145 2.186813 1.092667 9.584749 8.090978 9.163307 7.586594 8.173488 7.828816 8.165911 4.367892 10.323434 10.815152 7.786377 7.659775 6.937134 0.000000 9.991620 10.626740 4.819669 7.618676 7.287655 8.141255 5.442761 4.168760 7.061198 7.627707 8.104182 7.548607 8.356870 5.704606 8.698088 2.754844 7.820695 3.716930 9.177984 2.178927 9.467201 9.702337 1.096706 3.439524 2.177979 3.919021 3.441585 7.481443 7.775110 8.736986 3.595051 2.385224 6.990684 8.663723 8.239798 10.461428 0.000000 8.337037 7.188884 2.730614 3.891099 4.770503 6.219094 4.865615 4.413136 4.731944 5.726768 4.990520 4.310125 5.889414 4.039633 5.209909 2.772241 6.613877 3.143136 6.827504 2.182833 6.244539 6.991675 3.440150 1.096466 3.921842 2.175943 3.442525 4.615720 5.789282 4.874402 2.722041 3.828388 6.218448 7.269489 7.349528 7.900708 4.348098 0.000000 9.633988 9.954585 6.343936 8.349646 8.191179 8.518717 7.236377 6.207428 8.386196 8.384409 8.305743 8.170463 8.463307 7.264922 8.626080 4.732733 8.840583 5.621646 8.925820 3.446459 9.068172 9.219881 2.177051 3.921014 1.095613 3.439687 2.179753 8.802589 9.215302 8.747327 5.443296 4.732235 8.220489 9.826259 9.075026 9.771441 2.503440 5.017445 0.000000 7.908410 6.155217 4.944539 5.177580 6.061722 6.707465 6.811231 6.371813 6.545681 6.702534 5.313283 5.325036 6.041803 6.044441 5.090904 4.739165 7.793853 5.257070 6.487777 3.445429 5.624344 6.308693 3.917990 2.174659 3.439042 1.095673 2.180396 6.542191 7.613902 4.894317 4.906319 5.596481 7.574684 8.622388 8.276153 6.965377 5.014685 2.499849 4.347348 0.000000 8.610942 7.843488 6.399045 7.359372 7.680238 7.871632 7.801781 7.089221 8.180688 7.983395 7.091325 7.245533 7.414789 7.408143 7.038721 5.470156 8.833675 6.213910 7.654286 3.936392 7.294576 7.603115 3.443257 3.444014 2.180389 2.181590 1.095587 8.426498 9.154269 7.094761 5.941338 5.942118 8.480964 9.813434 9.095759 8.060139 4.347070 4.346679 2.513638 2.513801 0.000000 0.1499740 0.0758650 0.0642880 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= 285 285 285 287 287 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 90679 LenC2= 15298 LenP2D= 47148. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 300 RedAO= T EigKep= 4.97D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 283 283 283 283 284 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1126.72709083225 -1126.53208362780 0.195007204453 -1126.98571588037 -0.453632252575 -1127.05343466069 -0.067718780317 -1127.14217418763 -0.088739526946 -1127.15172261330 -0.009548425661 -1127.15408465895 -0.002362045655 -1127.15430730977 -0.000222650815 -1127.15435314679 -0.000045837020 -1127.15435635120 -0.000003204416 -1127.15435663722 -0.000000286021 -1127.15435672267 -0.000000085444 -1127.15435672715 -0.000000004482 -1127.15435672777 -0.000000000620 -1127.15435672777 -0.000000000005 -1127.15435672784 -0.000000000067 -1127.15435673 16 1.106158761066e+03 -7.267205862127e+03 2.707676604308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292232 IEndB= 292232 NGot= 402653184 MDV= 402467893 LenX= 402467893 LenY= 402377452 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. 6.50425987e-02 2.06792471e-01 2.98386391e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 35 8 8 7 7 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 0.004787183 -0.004630002 -0.015742729 0.012060994 0.016472719 0.012516264 0.013105055 0.017490272 0.009128935 -0.031097223 -0.001095259 0.048568156 -0.000811561 -0.007461087 0.005033940 0.018972491 0.011932637 -0.006577130 -0.010979427 -0.040413168 -0.011476895 -0.039985712 0.017462683 -0.012458002 -0.013352297 -0.001688274 0.003690491 -0.014378005 -0.017281321 -0.015573792 -0.006471476 -0.003280871 0.003705249 0.033126147 0.014318454 -0.023841635 -0.003582745 -0.014418595 -0.021150276 0.072955183 -0.059399378 0.019491272 -0.001024224 0.006487792 0.013076428 -0.011977528 0.017442869 -0.000960801 0.002216604 0.004083918 0.001437986 -0.031562089 0.050006560 -0.008172832 0.011477182 0.010414566 0.002324232 -0.030785623 -0.029625415 0.015589325 -0.013499065 -0.010386398 0.000831480 0.011750941 0.002931537 -0.012055031 0.001131204 0.005785767 -0.020676550 0.015799086 0.008657411 0.013514601 0.000756890 0.003880546 -0.013925059 0.009738549 0.004651328 0.009045587 0.009273837 0.008023242 -0.004358990 0.004554467 0.002564653 0.006397281 -0.001297007 -0.002015766 -0.002808328 -0.004532150 -0.001810856 0.003588571 -0.000457585 0.000527811 0.007115616 -0.003875846 -0.004752755 -0.002171925 -0.008977633 -0.002124754 -0.000276352 -0.002485521 -0.008843277 0.001364517 0.004068247 0.002490556 -0.000417298 0.002905703 0.001090874 -0.002322426 -0.005672278 -0.003299862 -0.002892433 -0.001534591 -0.003044453 0.005711386 0.000341152 0.002106695 -0.006275802 0.004673723 0.002565970 0.004124083 0.004644948 0.004182632 -0.002121114 0.072955183 0.015989750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1127.19034918405 -1127.19041177738 -0.000062593335 -1127.19041067823 0.000001099152 -1127.19041220820 -0.000001529971 -1127.19041223190 -0.000000023695 -1127.19041226527 -0.000000033372 -1127.19041226643 -0.000000001161 -1127.19041226662 -0.000000000191 -1127.19041226659 0.000000000030 -1127.19041226666 -0.000000000067 -1127.19041227 10 1.104248205982e+03 -7.070059082587e+03 2.610389137727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292232 IEndB= 292232 NGot= 402653184 MDV= 402467893 LenX= 402467893 LenY= 402377452 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.870056 -18.767547 -14.091392 -14.058007 -14.052316 -14.020478 -10.036311 -10.024258 -10.021295 -10.016917 -9.988463 -9.987884 -9.985900 -9.982580 -9.956599 -9.951405 -9.943748 -9.943498 -9.933335 -9.916887 -9.915976 -9.915503 -9.915346 -9.914934 -9.914177 -1.083902 -0.988107 -0.932303 -0.921736 -0.870148 -0.826386 -0.812062 -0.787634 -0.780816 -0.764782 -0.731187 -0.725015 -0.713780 -0.697396 -0.683885 -0.670198 -0.658770 -0.626865 -0.600540 -0.593926 -0.566944 -0.560889 -0.555485 -0.537399 -0.530415 -0.508405 -0.483285 -0.478063 -0.474689 -0.455515 -0.448297 -0.445066 -0.434639 -0.427688 -0.421338 -0.415555 -0.411106 -0.405860 -0.403978 -0.396236 -0.391562 -0.383488 -0.381582 -0.379860 -0.372047 -0.370509 -0.364265 -0.355307 -0.351939 -0.339227 -0.330006 -0.321193 -0.317174 -0.308973 -0.306991 -0.292342 -0.282843 -0.272250 -0.271120 -0.263288 -0.261260 -0.251437 -0.243935 -0.241539 -0.235592 -0.234850 -0.232241 -0.220536 -0.105028 -0.094737 -0.084798 -0.072497 -0.053367 -0.047943 -0.042131 -0.039433 -0.037253 -0.009208 0.029564 0.038144 0.039890 0.043279 0.048189 0.053744 0.055862 0.058449 0.078507 0.079577 0.084855 0.087583 0.094144 0.097821 0.104593 0.113748 0.117656 0.118023 0.127354 0.127967 0.129402 0.136422 0.137401 0.143897 0.150574 0.150882 0.156525 0.159634 0.167643 0.173524 0.181370 0.184841 0.186205 0.200826 0.202896 0.210251 0.213861 0.223995 0.234529 0.237189 0.246501 0.252310 0.256536 0.259269 0.264724 0.266065 0.271576 0.279036 0.281444 0.288682 0.295098 0.299070 0.304399 0.309122 0.315816 0.319647 0.327201 0.329750 0.335679 0.336918 0.342486 0.346332 0.350111 0.352089 0.357789 0.363635 0.364036 0.366471 0.372204 0.376081 0.378830 0.381107 0.382420 0.388671 0.392711 0.393720 0.396622 0.400365 0.412501 0.419529 0.421733 0.426656 0.429333 0.441679 0.443149 0.448553 0.450485 0.455349 0.462753 0.468202 0.472105 0.472750 0.476627 0.486030 0.495966 0.504476 0.506186 0.517092 0.525243 0.529659 0.540660 0.550478 0.562486 0.575149 0.583342 0.589084 0.597533 0.600594 0.613513 0.620224 0.635593 0.646211 0.654621 0.662720 0.665939 0.685545 0.693132 0.707622 0.720708 0.723048 0.733912 0.743167 0.768922 0.797079 0.807125 0.811810 0.824961 0.847702 0.860986 0.863718 0.872835 0.892155 0.904455 0.905755 0.917772 0.923376 0.933951 0.955052 0.966621 0.984492 0.987803 1.016081 1.021021 1.026554 1.050139 1.055521 1.062610 1.086454 1.099284 1.119167 1.125072 1.136884 1.157617 1.171677 1.176253 1.207178 1.226307 1.249408 1.250329 1.273854 1.303640 1.322480 1.353119 1.370561 1.439088 1.458147 1.492962 1.523119 1.686766 1.724093 7.488442 8.208821 22.264667 22.292241 22.409230 22.421596 22.442738 22.478778 22.530597 22.536139 22.544748 22.575055 22.602243 22.621310 22.628749 22.643181 22.655205 22.666108 22.677555 22.755888 22.768080 31.441464 31.468382 31.495966 31.537666 41.462293 41.547261 29.114571 29.117154 22.044877 22.046811 22.046870 22.044515 15.955336 15.953285 15.953718 15.957404 15.956250 15.956836 15.955751 15.953596 15.951878 15.953904 15.953194 15.955272 15.956068 15.955071 15.955987 15.954190 15.955823 15.956236 15.954907 2.294583 2.307568 2.111813 2.373913 1.920483 1.489754 1.911120 1.557557 0.908829 1.180985 1.486554 1.346680 1.581371 1.595471 1.606240 1.544824 1.699790 1.728206 1.767970 1.736690 1.648968 1.727081 1.465968 1.547446 1.402036 1.606595 1.320124 1.463931 1.107001 1.424651 1.357218 1.256683 1.594166 1.306874 1.359187 1.376142 1.479106 1.226497 1.551750 1.303505 1.609336 1.256495 1.284928 1.825531 1.251942 1.268493 1.367465 1.408460 1.369468 1.239328 1.003716 1.921486 1.515397 1.365297 1.174848 1.191064 1.886899 1.501766 0.857186 0.894401 1.354392 2.211514 1.173617 2.312573 1.142918 1.844502 1.216615 1.439633 1.732349 1.628136 2.079826 1.484389 1.755307 1.385815 1.437789 1.849671 1.874896 1.828496 0.641031 1.174195 0.551418 2.397904 0.534378 0.548801 0.414060 0.214695 1.887210 1.451145 1.452188 1.416032 1.884920 2.003946 1.380881 1.448893 1.445273 1.204963 1.271088 1.331727 1.410860 1.217778 1.405329 1.739707 1.237245 1.293617 1.449154 1.470639 1.309079 1.462915 1.303890 1.532291 1.920606 1.516568 1.463310 1.156075 1.310406 1.794354 1.899160 1.473743 1.323293 1.645653 1.580229 1.374955 1.521199 1.473046 1.369423 1.484853 1.453951 1.705990 1.535587 1.481606 1.534442 1.438190 1.829315 1.682606 1.942556 1.703176 1.678351 1.693380 1.802784 1.828776 1.899322 2.112358 1.688843 1.814339 1.630891 2.155852 2.017896 1.934715 1.974168 1.621619 1.989491 1.765915 2.030295 2.052097 1.734254 1.776935 1.711642 2.084492 1.780337 1.878060 1.637837 2.451615 2.333120 1.952010 2.024094 1.804167 1.719196 1.930212 1.626691 1.473502 1.952235 2.417327 1.884923 2.068831 2.170269 2.302101 2.238947 1.757707 2.315458 1.970686 2.675657 2.118521 2.502120 2.458174 2.265673 2.329002 2.430750 2.788294 2.120615 2.238652 1.951647 2.093873 2.198219 2.166603 2.355331 2.386358 2.215992 2.191805 2.303307 2.472018 2.428938 2.311359 2.589489 2.621983 2.590536 2.651758 2.367584 2.655811 2.792895 2.638408 2.634055 2.903194 2.783367 2.846002 2.922466 2.874119 2.890556 2.975766 2.880697 2.859144 3.021943 2.855773 2.920936 2.905561 2.866839 2.844052 2.744929 3.010144 2.672626 2.757827 2.695062 2.835000 2.884941 2.775923 2.770463 2.997134 2.786518 3.200509 2.908695 2.998268 3.228593 2.890780 4.135882 3.763693 3.165307 3.827960 5.331396 5.242697 3.390989 3.568374 57.405549 57.410030 57.409688 57.405170 57.406402 57.403855 57.393291 57.406513 57.405856 57.391776 57.403784 57.395449 57.391578 57.383218 57.395308 57.395778 57.390465 57.381130 57.382529 80.088805 80.073353 80.048022 80.068079 105.845507 105.842542 1.104248205982D+03 PT32067.900S Thu Jun 1 03:01:20 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Br Br O O N N 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 0.055082 0.051046 -0.156179 -0.220071 -0.180453 -0.007227 -0.075392 -0.093108 -0.532092 0.135224 0.151702 0.189048 0.248336 0.171875 -0.270382 -0.681926 -0.783014 0.196875 -0.414670 0.490625 -0.279898 -0.131681 -0.421759 -0.379124 -0.229896 -0.232940 -0.245364 0.295319 0.282723 0.288068 0.249533 0.258835 0.260867 0.236856 0.287144 0.274388 0.251271 0.252333 0.235061 0.234696 0.238271 0.00000 -14.02048 -10.03631 -10.02426 -10.02129 -10.01692 -9.98846 -9.98788 -9.98590 -9.98258 -9.95660 -9.95141 -9.94375 -9.94350 -9.93333 -9.91689 -9.91598 -9.91550 -9.91535 -9.91493 -9.91418 -1.08390 -0.98811 -0.93230 -0.92174 -0.87015 -0.82639 -0.81206 -0.78763 -0.78082 -0.76478 -0.73119 -0.72501 -0.71378 -0.69740 -0.68388 -0.67020 -0.65877 -0.62687 -0.60054 -0.59393 -0.56694 -0.56089 -0.55548 -0.53740 -0.53042 -0.50841 -0.48329 -0.47806 -0.47469 -0.45551 -0.44830 -0.44507 -0.43464 -0.42769 -0.42134 -0.41555 -0.41111 -0.40586 -0.40398 -0.39624 -0.39156 -0.38349 -0.38158 -0.37986 -0.37205 -0.37051 -0.36426 -0.35531 -0.35194 -0.33923 -0.33001 -0.32119 -0.31717 -0.30897 -0.30699 -0.29234 -0.28284 -0.27225 -0.27112 -0.26329 -0.26126 -0.25144 -0.24393 -0.24154 -0.23559 -0.23485 -0.23224 -0.22054 -0.10503 -0.09474 -0.08480 -0.07250 -0.05337 -0.04794 -0.04213 -0.03943 -0.03725 -0.00921 0.02956 0.03814 0.03989 0.04328 0.04819 0.05374 0.05586 0.05845 0.07851 0.07958 0.08486 0.08758 0.09414 0.09782 0.10459 0.11375 0.11766 0.11802 0.12735 0.12797 0.12940 0.13642 0.13740 0.14390 0.15057 0.15088 0.15652 0.15963 0.16764 0.17352 0.18137 0.18484 0.18621 0.20083 0.20290 0.21025 0.21386 0.22399 0.23453 0.23719 0.24650 0.25231 0.25654 0.25927 0.26472 0.26607 0.27158 0.27904 0.28144 0.28868 0.29510 0.29907 0.30440 0.30912 0.31582 0.31965 0.32720 0.32975 0.33568 0.33692 0.34249 0.34633 0.35011 0.35209 0.35779 0.36363 0.36404 0.36647 0.37220 0.37608 0.37883 0.38111 0.38242 0.38867 0.39271 0.39372 0.39662 0.40036 0.41250 0.41953 0.42173 0.42666 0.42933 0.44168 0.44315 0.44855 0.45048 0.45535 0.46275 0.46820 0.47211 0.47275 0.47663 0.48603 0.49597 0.50448 0.50619 0.51709 0.52524 0.52966 0.54066 0.55048 0.56249 0.57515 0.58334 0.58908 0.59753 0.60059 0.61351 0.62022 0.63559 0.64621 0.65462 0.66272 0.66594 0.68554 0.69313 0.70762 0.72071 0.72305 0.73391 0.74317 0.76892 0.79708 0.80713 0.81181 0.82496 0.84770 0.86099 0.86372 0.87284 0.89215 0.90446 0.90576 0.91777 0.92338 0.93395 0.95505 0.96662 0.98449 0.98780 1.01608 1.02102 1.02655 1.05014 1.05552 1.06261 1.08645 1.09928 1.11917 1.12507 1.13688 1.15762 1.17168 1.17625 1.20718 1.22631 1.24941 1.25033 1.27385 1.30364 1.32248 1.35312 1.37056 1.43909 1.45815 1.49296 1.52312 1.68677 1.72409 7.48844 8.20882 22.26467 22.29224 22.40923 22.42160 22.44274 22.47878 22.53060 22.53614 22.54475 22.57506 22.60224 22.62131 22.62875 22.64318 22.65520 22.66611 22.67755 22.75589 22.76808 31.44146 31.46838 31.49597 31.53767 41.46229 41.54726 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 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-0.83760 2.13529 -2.77678 -1.21320 0.10076 -0.67165 0.11170 0.11957 -0.13593 -0.22190 0.14625 -0.00222 -0.06820 -0.64979 -0.37257 0.31885 0.21975 -0.01290 -0.05249 -0.21829 0.01705 -0.70266 -0.30369 0.10599 -0.01721 -0.10548 -0.24943 -0.36820 0.36274 -0.84455 -0.36690 0.02552 0.16659 0.17968 -0.27499 0.05730 0.11461 0.17658 0.42630 -0.18418 -0.18973 1.03372 0.96158 0.12484 0.06557 -1.90602 0.77478 0.99266 -0.09036 1.13395 0.61645 1.01522 2.38657 1.16919 1.34139 -0.02341 -0.09223 0.24329 -0.03819 -0.36005 1.11614 -1.94297 0.05504 -0.05583 -0.00877 -0.00196 -0.00656 -0.02757 -0.08327 -0.01569 0.00564 0.06957 -0.00165 0.01790 -0.10725 -0.01234 0.02092 -0.00952 -0.03847 0.01561 0.05797 -0.00774 -0.01810 -0.00180 0.00127 -0.04387 -0.00663 -0.00265 -0.00329 -0.00150 -0.00544 0.00419 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.21485 0.79248 1.31621 1.33194 1.00422 0.47887 0.50239 0.24326 0.02844 0.02199 0.01127 1.21511 0.78892 1.23801 1.16837 1.25006 0.42916 0.38414 0.43529 0.01947 0.01420 0.01952 1.13248 0.85912 0.96642 0.89724 1.11911 1.08652 1.19724 0.30797 0.25935 0.39670 1.13252 0.85916 0.97255 0.86832 1.21206 1.12681 1.03715 0.39562 0.39488 0.25327 1.15929 0.83090 0.82952 0.73443 0.98365 1.06671 1.00959 0.19458 0.27945 0.12819 1.15971 0.83028 0.88604 0.74723 0.93585 0.92072 1.08848 0.02241 0.15282 0.27727 1.16013 0.82988 0.91622 0.82688 0.84767 1.01720 0.94432 0.10977 0.26334 0.21826 1.16015 0.82986 0.91977 0.82451 0.97357 0.83546 0.99608 0.26198 0.04005 0.27370 1.17420 0.81419 0.72638 0.73817 0.76641 0.94047 0.97412 0.03706 0.16730 0.16216 1.17449 0.81416 0.78451 0.28430 0.87119 0.83687 0.80911 0.07901 0.07937 0.09709 1.17429 0.81380 0.75099 0.46610 0.87662 0.85941 0.89148 0.04743 0.09693 -0.14595 1.17449 0.81386 0.78635 0.23056 0.87677 0.79034 0.83443 0.09736 0.13938 0.07811 1.17433 0.81384 0.76122 0.37758 0.88273 0.83005 0.87929 -0.07923 0.12818 0.01481 1.17451 0.81389 0.79759 0.26936 0.90103 0.75762 0.84919 0.00784 0.05956 0.11705 1.17435 0.81395 0.75367 0.55996 0.87123 0.82359 0.92828 0.03800 0.13060 0.17669 1.17417 0.81416 0.71953 0.75504 0.91639 0.84214 0.95713 0.16288 0.08512 0.23693 1.17414 0.81426 0.72303 0.73612 0.94665 0.88798 0.91943 0.20035 0.16209 0.21839 1.17459 0.81381 0.80303 0.28957 0.76489 0.92971 0.78769 0.10357 -0.06189 0.15165 1.17451 0.81383 0.73915 0.77779 0.88539 0.85640 0.78665 0.12224 0.19801 0.02670 1.17441 0.81402 0.75531 0.39083 0.86680 0.83348 0.87498 -0.09730 0.03380 -0.09510 1.17451 0.81398 0.74366 0.70729 0.86832 0.79651 0.86579 0.07201 0.14301 0.06391 1.17439 0.81399 0.75840 0.51860 0.91524 0.82883 0.87145 0.18569 0.10455 -0.03018 1.17441 0.81407 0.75362 0.54934 0.88858 0.85257 0.86750 0.22229 0.13723 0.14705 1.17439 0.81406 0.75266 0.55559 0.86800 0.85944 0.88536 0.07413 0.14120 0.22311 1.17442 0.81415 0.75664 0.51981 0.86767 0.85182 0.88268 0.04274 0.13699 0.17357 1.17442 0.81414 0.75609 0.52674 0.88664 0.84547 0.87017 0.17638 0.08773 0.09113 1.17443 0.81417 0.75611 0.53538 0.87588 0.86110 0.86402 0.10673 0.18041 0.06908 0.49643 0.21246 0.50750 0.22199 0.50494 0.20325 0.50496 0.24244 0.50652 0.24057 0.50126 0.21085 0.50467 0.26305 0.50472 0.21518 0.50812 0.21536 0.51562 0.24912 0.51346 0.23374 0.51558 0.25433 0.51537 0.25287 0.51544 0.25187 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Br Br O O N N 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 0.054085 0.037767 -0.222139 -0.252324 -0.216306 -0.020812 -0.133663 -0.115115 -0.500449 0.169885 0.168887 0.178350 0.217182 0.252353 -0.270318 -0.663489 -0.782439 0.243378 -0.380675 0.448756 -0.248966 -0.140970 -0.406659 -0.347935 -0.220484 -0.228917 -0.237305 0.291114 0.270508 0.291816 0.252595 0.252906 0.287886 0.232282 0.280107 0.276517 0.235259 0.252799 0.230097 0.231752 0.232685 0.00000 -4.34638643e-01 2.13103619e-01 3.22199780e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1047 0.5417 0.8190 1.4780 -178.1157 -161.9089 -181.1876 -4.3725 -4.2100 -9.2176 -4.3783 11.8285 -7.4502 -4.3725 -4.2100 -9.2176 -319.4358 -21.6569 7.9163 -93.1808 69.7561 27.5594 -118.6851 18.9199 0.8218 25.2392 -11236.6201 -4822.1130 -2273.9883 382.4900 -363.9795 574.5693 -325.2293 -231.2934 -159.0042 -2902.7851 -2260.3511 -1135.6522 -182.0100 -16.0697 132.6735 0 -1127.1904123 3.998E-9 2.043E-5 -3.2551418,8.7942011,-5.5390593,-3.2508819,-3.1299984,-6.8530555 C01 [X(C19H14Br2N4O2)] -0.4346386 0.2131036 0.3221998 @ 0.000000069 -0.000000176 -0.000000529 -0.000003427 0.000003364 -0.000007872 -0.000007287 0.000031660 0.000038312 0.000009712 -0.000013480 -0.000009122 0.000019087 0.000013294 -0.000009160 -0.000010123 -0.000000052 0.000009051 0.000069736 -0.000017392 0.000044576 -0.000026078 0.000057912 0.000017250 -0.000007071 0.000024151 0.000027479 0.000011834 -0.000013106 0.000018642 0.000007963 0.000002187 0.000001826 -0.000042449 -0.000001865 -0.000014134 -0.000006449 -0.000007149 -0.000003534 -0.000062071 -0.000027718 -0.000081152 0.000008593 0.000006497 -0.000011625 0.000006343 0.000001819 0.000020979 -0.000010460 0.000027106 -0.000009959 0.000041693 -0.000078653 -0.000034600 0.000005802 0.000004590 -0.000009244 -0.000028060 0.000014816 -0.000058525 -0.000001907 0.000005284 0.000013174 -0.000001615 -0.000004620 -0.000017335 -0.000013034 -0.000024067 0.000018295 0.000004779 -0.000013864 0.000028603 0.000007300 0.000008441 -0.000009879 0.000006714 -0.000006630 0.000004997 -0.000007986 0.000004228 -0.000007075 0.000005890 -0.000016519 0.000012136 -0.000006323 0.000019644 0.000000668 0.000003152 -0.000005039 0.000003308 -0.000002078 0.000002610 0.000004859 0.000009074 -0.000002636 0.000006160 0.000005781 0.000004969 -0.000011534 0.000010491 -0.000009001 0.000012873 -0.000008437 0.000003400 0.000001679 0.000001537 -0.000000581 0.000000325 0.000013064 0.000003535 0.000007401 0.000009810 0.000001683 0.000000056 -0.000004916 0.000002627 0.000001384 -0.000004540 -0.000000091 0.000004723 -0.000004115 -0.000001177 -0.000003477 476.0368999999997 AuxInfo=1/0/N:17,27,25,26,23,24,16,15,22,9,10,20,21,11,19,18,14,13,12,2,1,6,8,7,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.2,26.1/rA:41BrBrOO1NN2N2N2CC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5s6;;s4s5s11;s6s11;s3s7s9;s11;;s10;s3s8s16;s1s13;s16;s2s15;s19s21;s20;s20;s23;s24;s25s26;s9;s9;s15;s16;s16;s17;s17;s17;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000063961 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H14Br2N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 476.0368999999997 0 1 AuxInfo=1/0/N:17,27,25,26,23,24,16,15,22,9,10,20,21,11,19,18,14,13,12,2,1,6,8,7,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.2,26.1/rA:41BrBrOO1NN2N2N2CC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5s6;;s4s5s11;s6s11;s3s7s9;s11;;s10;s3s8s16;s1s13;s16;s2s15;s19s21;s20;s20;s23;s24;s25s26;s9;s9;s15;s16;s16;s17;s17;s17;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30050.inp" -scrdir="/scratch/" chk=000063961-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 000063961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 79 79 16 16 14 14 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 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000135 0.000046 0.095294 0.026928 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.194906e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2228.2313159846 300 694 300 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 476.0368999999997 AuxInfo=1/0/N:17,27,25,26,23,24,16,15,22,9,10,20,21,11,19,18,14,13,12,2,1,6,8,7,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.2,26.1/rA:41BrBrOO1NN2N2N2CC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5s6;;s4s5s11;s6s11;s3s7s9;s11;;s10;s3s8s16;s1s13;s16;s2s15;s19s21;s20;s20;s23;s24;s25s26;s9;s9;s15;s16;s16;s17;s17;s17;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.781740 0.000000 7.975100 8.278364 0.000000 6.619192 5.590104 3.411106 0.000000 5.447337 6.653134 3.210108 2.350292 0.000000 3.146761 6.195938 5.157109 4.162597 2.402908 0.000000 7.983700 9.687035 2.276081 4.846825 3.471805 5.028091 0.000000 8.771801 10.171602 2.280465 5.520391 4.527449 6.004575 1.448665 0.000000 6.881056 7.878612 2.513985 2.743384 1.490881 3.764596 2.547193 3.705122 0.000000 4.464548 6.952834 4.177453 3.643359 1.413627 1.325893 3.843560 4.956797 2.538716 0.000000 4.255734 4.236812 4.757336 2.430216 2.446777 2.477525 5.667672 6.428685 3.802915 2.807471 0.000000 5.438940 5.400483 3.567367 1.266102 1.435734 2.898240 4.556480 5.373999 2.478780 2.496902 1.474190 0.000000 2.933107 4.799156 5.398860 3.692671 2.768466 1.396955 5.819289 6.658702 4.258961 2.348798 1.433529 2.508071 0.000000 7.493834 8.567567 1.412477 3.533525 2.489147 4.463688 1.331279 2.231917 1.496863 3.281804 4.611354 3.372534 5.011262 0.000000 4.785337 2.916450 5.610124 2.887764 3.751051 3.775736 6.860399 7.483884 4.966697 4.224553 1.417353 2.489840 2.492649 5.722810 0.000000 9.604842 9.719156 2.509905 5.593807 5.575397 7.136545 3.705990 2.556825 4.982947 6.320087 6.763459 5.813464 7.333226 3.638305 7.413190 0.000000 5.250588 8.439361 4.610193 4.863357 2.514484 2.440445 3.468071 4.715880 2.926260 1.508509 4.315535 3.857191 3.732067 3.414670 5.732614 6.602158 0.000000 8.732772 9.382292 1.420196 4.809300 4.367365 6.028448 2.231163 1.332546 3.645863 5.070391 5.940044 4.873050 6.408244 2.212926 6.808937 1.495203 5.219330 0.000000 1.945856 4.232245 6.691157 4.872406 4.198361 2.455080 7.149625 7.910865 5.688673 3.658374 2.445394 3.798575 1.430043 6.391133 2.839737 8.443796 4.894659 7.635378 0.000000 9.002480 8.892780 3.153439 5.620499 5.727108 6.921453 4.569666 3.570141 5.525610 6.364283 6.394994 5.738081 6.927517 4.339808 6.878207 1.533785 6.866030 2.526566 7.848803 0.000000 4.227730 1.956540 6.834947 4.283691 4.866193 4.239712 7.978606 8.579422 6.200244 5.027337 2.420013 3.764369 2.842818 6.926845 1.398677 8.490192 6.500618 7.944445 2.436239 7.788220 0.000000 2.895723 2.915279 7.320562 5.118502 5.064025 3.742927 8.121736 8.784881 6.520604 4.819605 2.819130 4.293268 2.470962 7.230119 2.460209 8.971675 6.167262 8.326595 1.403757 8.245863 1.419429 0.000000 9.351002 9.604360 4.381851 6.850013 6.727257 7.574178 5.385848 4.262280 6.636524 7.142780 7.294986 6.814800 7.634624 5.397107 7.778398 2.556687 7.537432 3.541417 8.412280 1.415966 8.525084 8.831554 0.000000 8.392169 7.604589 3.214271 4.775539 5.310635 6.470911 5.066138 4.398389 5.348374 6.063397 5.505453 4.985988 6.208622 4.473254 5.765742 2.565909 6.858422 3.213373 7.045839 1.418323 6.650654 7.251392 2.444743 0.000000 9.135183 9.188363 5.367534 7.315300 7.290039 7.803941 6.468638 5.487206 7.456270 7.605695 7.421292 7.208032 7.699575 6.368080 7.732579 3.860688 8.148049 4.752586 8.256541 2.456748 8.275929 8.533802 1.414059 2.825411 0.000000 8.150248 7.071604 4.463035 5.419965 6.005659 6.736923 6.202727 5.591313 6.334844 6.600665 5.670300 5.509451 6.287014 5.604245 5.702639 3.864344 7.522545 4.510961 6.858222 2.455327 6.327383 6.884981 2.822326 1.412320 2.444892 0.000000 8.541224 7.956108 5.404336 6.690957 6.970321 7.411901 6.828213 6.058261 7.326861 7.359011 6.675473 6.628679 7.065489 6.460271 6.768454 4.374572 8.143746 5.150693 7.504288 2.840806 7.223084 7.584910 2.449638 2.451264 1.413239 1.414721 0.000000 7.490268 7.708479 2.690949 2.225022 2.087520 4.474273 3.325200 4.297132 1.103798 3.378476 3.928900 2.472140 4.695651 2.136752 4.865800 5.159857 3.952112 3.984675 6.096175 5.741365 6.199424 6.737806 6.985771 5.414057 7.806918 6.436716 7.570131 0.000000 7.151958 8.662135 3.389448 3.670023 2.132423 4.022126 2.695456 4.062823 1.099320 2.726429 4.518380 3.314668 4.756785 2.120515 5.755269 5.743290 2.613682 4.314107 6.165946 6.413181 6.924803 7.117259 7.458605 6.363428 8.333098 7.366959 8.295254 1.802041 0.000000 5.878375 3.062808 5.506644 2.556688 4.093023 4.642746 7.026221 7.571904 5.066649 4.859960 2.167184 2.676304 3.468546 5.793375 1.093260 7.253102 6.344870 6.759083 3.932620 6.770761 2.191920 3.464662 7.784282 5.571971 7.790729 5.579791 6.780605 4.739413 5.928849 0.000000 10.247018 9.826329 2.748197 5.545273 5.914962 7.705268 4.267002 3.271349 5.205917 6.847179 7.045220 5.999214 7.794727 3.998185 7.574264 1.106568 7.218910 2.125340 8.935496 2.176982 8.725213 9.359641 3.324035 2.817284 4.526822 4.166567 4.866500 5.150587 5.996502 7.256686 0.000000 10.328318 10.752998 3.390376 6.630881 6.411303 7.881219 4.041005 2.665778 5.740970 7.037002 7.733464 6.789133 8.196923 4.300726 8.444031 1.102425 7.127792 2.098606 9.298485 2.179563 9.490931 9.895473 2.643720 3.467361 4.053105 4.630460 4.867291 6.002981 6.375794 8.327988 1.783466 0.000000 6.042812 9.022739 4.028890 5.066020 2.816467 3.230115 2.533646 3.733345 2.808198 2.187516 4.860171 4.206507 4.433849 2.810632 6.257759 5.804812 1.104513 4.401350 5.638555 6.190745 7.113534 6.868068 6.816629 6.383332 7.550778 7.160120 7.710967 3.908128 2.544170 6.776206 6.479459 6.223500 0.000000 5.894690 8.936397 5.077622 5.106094 2.879808 3.132804 3.828795 5.213629 3.002615 2.171067 4.810574 4.220748 4.343564 3.758760 6.201228 7.214117 1.107261 5.765938 5.519566 7.638092 7.026405 6.754571 8.405035 7.627124 9.097523 8.382280 9.089684 3.905745 2.325406 6.742335 7.728162 7.734580 1.782872 0.000000 4.733831 8.677431 5.520782 5.726313 3.401097 2.482520 4.316411 5.446468 4.002268 2.117254 4.772301 4.612626 3.878457 4.398825 6.158294 7.337301 1.098746 6.014854 4.792295 7.472139 6.720968 6.157466 7.985979 7.483124 8.480574 8.007207 8.492906 5.019988 3.702787 6.904049 8.044506 7.805055 1.799278 1.787262 0.000000 2.988653 3.011171 8.358569 6.190559 6.128329 4.622869 9.131670 9.765710 7.595108 5.786825 3.911779 5.385894 3.459518 8.281743 3.446154 9.910895 7.063197 9.317244 2.169943 9.097145 2.186813 1.092667 9.584749 8.090978 9.163307 7.586593 8.173487 7.828816 8.165912 4.367891 10.323433 10.815153 7.786378 7.659775 6.937135 0.000000 9.991621 10.626740 4.819669 7.618677 7.287655 8.141256 5.442761 4.168760 7.061199 7.627707 8.104183 7.548607 8.356870 5.704606 8.698089 2.754845 7.820695 3.716930 9.177984 2.178928 9.467201 9.702337 1.096706 3.439524 2.177980 3.919021 3.441585 7.481444 7.775110 8.736986 3.595050 2.385224 6.990685 8.663723 8.239798 10.461429 0.000000 8.337038 7.188884 2.730614 3.891100 4.770503 6.219095 4.865615 4.413136 4.731944 5.726769 4.990521 4.310125 5.889414 4.039633 5.209909 2.772240 6.613878 3.143136 6.827504 2.182834 6.244538 6.991675 3.440151 1.096466 3.921842 2.175943 3.442525 4.615721 5.789283 4.874402 2.722040 3.828389 6.218449 7.269489 7.349529 7.900708 4.348099 0.000000 9.633989 9.954585 6.343935 8.349646 8.191178 8.518718 7.236377 6.207427 8.386195 8.384409 8.305744 8.170463 8.463307 7.264922 8.626080 4.732732 8.840582 5.621646 8.925821 3.446459 9.068172 9.219881 2.177051 3.921013 1.095613 3.439687 2.179753 8.802590 9.215301 8.747327 5.443295 4.732234 8.220489 9.826258 9.075026 9.771441 2.503439 5.017445 0.000000 7.908410 6.155218 4.944539 5.177580 6.061721 6.707466 6.811230 6.371812 6.545680 6.702534 5.313283 5.325036 6.041803 6.044440 5.090904 4.739164 7.793852 5.257070 6.487777 3.445429 5.624344 6.308693 3.917990 2.174659 3.439042 1.095672 2.180396 6.542191 7.613902 4.894317 4.906318 5.596481 7.574684 8.622387 8.276153 6.965377 5.014685 2.499848 4.347348 0.000000 8.610943 7.843487 6.399045 7.359372 7.680238 7.871633 7.801781 7.089222 8.180688 7.983396 7.091326 7.245533 7.414789 7.408143 7.038721 5.470157 8.833675 6.213910 7.654286 3.936393 7.294576 7.603114 3.443258 3.444014 2.180390 2.181590 1.095587 8.426499 9.154269 7.094762 5.941339 5.942119 8.480965 9.813434 9.095760 8.060139 4.347071 4.346679 2.513638 2.513801 0.000000 C19H14Br2N4O2 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 0 476.0368999999997 AuxInfo=1/0/N:17,27,25,26,23,24,16,15,22,9,10,20,21,11,19,18,14,13,12,2,1,6,8,7,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.2,26.1/rA:41BrBrOO1NN2N2N2CC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5s6;;s4s5s11;s6s11;s3s7s9;s11;;s10;s3s8s16;s1s13;s16;s2s15;s19s21;s20;s20;s23;s24;s25s26;s9;s9;s15;s16;s16;s17;s17;s17;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1499740 0.0758650 0.0642880 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= 17766 NPrTT= 90679 LenC2= 15298 LenP2D= 47148. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 300 RedAO= T EigKep= 4.97D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 283 283 283 283 285 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1126.78969324422 -1126.32052794090 0.469165303318 -1126.93274200332 -0.612214062420 -1127.07124224938 -0.138500246053 -1127.14954389678 -0.078301647402 -1127.18502624529 -0.035482348516 -1127.18941392985 -0.004387684553 -1127.19011737431 -0.000703444459 -1127.19027688930 -0.000159514992 -1127.19029104821 -0.000014158911 -1127.19029212908 -0.000001080873 -1127.19029232204 -0.000000192954 -1127.19029233297 -0.000000010933 -1127.19029233469 -0.000000001723 -1127.19029233483 -0.000000000137 -1127.19029233495 -0.000000000121 -1127.19029233492 0.000000000031 -1127.19029233 17 1.104248924238e+03 -7.070060073907e+03 2.610389541350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292720 IEndB= 292720 NGot= 402653184 MDV= 402467405 LenX= 402467405 LenY= 402376964 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652470 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= 750000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 125 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 5.90D+02 1.44D+01. AX will form 125 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 2.13D+02 2.39D+00. 123 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 1.09D+00 2.01D-01. 123 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 1.36D-03 4.76D-03. 109 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 4.04D-07 5.62D-05. 23 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 4.89D-11 6.89D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 6.93D-15 6.71D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 629 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.775 -63.033 283.336 -23.109 -19.163 226.838 531.973 -147.612 544.382 -60.972 -89.329 481.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8905.500S Thu Jun 1 03:38:41 2017 -18.87005 -18.76754 -14.09139 -14.05801 -14.05232 -14.02048 -10.03631 -10.02426 -10.02129 -10.01692 -9.98846 -9.98788 -9.98590 -9.98257 -9.95658 -9.95140 -9.94374 -9.94350 -9.93332 -9.91687 -9.91597 -9.91550 -9.91533 -9.91492 -9.91416 -1.08390 -0.98811 -0.93230 -0.92174 -0.87015 -0.82638 -0.81206 -0.78761 -0.78081 -0.76478 -0.73119 -0.72501 -0.71378 -0.69739 -0.68389 -0.67019 -0.65877 -0.62686 -0.60054 -0.59392 -0.56694 -0.56089 -0.55548 -0.53740 -0.53041 -0.50841 -0.48328 -0.47806 -0.47466 -0.45551 -0.44830 -0.44506 -0.43464 -0.42769 -0.42134 -0.41555 -0.41111 -0.40586 -0.40397 -0.39624 -0.39156 -0.38350 -0.38159 -0.37986 -0.37204 -0.37051 -0.36427 -0.35530 -0.35193 -0.33923 -0.33000 -0.32119 -0.31717 -0.30897 -0.30699 -0.29234 -0.28284 -0.27225 -0.27112 -0.26328 -0.26126 -0.25144 -0.24393 -0.24154 -0.23559 -0.23485 -0.23224 -0.22053 -0.10502 -0.09474 -0.08480 -0.07249 -0.05337 -0.04793 -0.04213 -0.03944 -0.03725 -0.00921 0.02958 0.03816 0.03983 0.04328 0.04817 0.05377 0.05588 0.05838 0.07851 0.07958 0.08486 0.08761 0.09415 0.09782 0.10460 0.11376 0.11767 0.11803 0.12736 0.12798 0.12942 0.13643 0.13742 0.14390 0.15057 0.15089 0.15654 0.15967 0.16765 0.17353 0.18139 0.18486 0.18621 0.20082 0.20291 0.21027 0.21391 0.22399 0.23457 0.23719 0.24651 0.25234 0.25655 0.25929 0.26477 0.26609 0.27159 0.27906 0.28145 0.28870 0.29515 0.29908 0.30445 0.30914 0.31584 0.31966 0.32722 0.32976 0.33572 0.33692 0.34250 0.34633 0.35012 0.35210 0.35780 0.36366 0.36406 0.36650 0.37221 0.37609 0.37884 0.38114 0.38244 0.38874 0.39274 0.39373 0.39667 0.40043 0.41252 0.41952 0.42176 0.42667 0.42934 0.44168 0.44315 0.44855 0.45050 0.45532 0.46274 0.46821 0.47212 0.47274 0.47665 0.48602 0.49598 0.50447 0.50621 0.51709 0.52523 0.52967 0.54068 0.55048 0.56249 0.57517 0.58337 0.58908 0.59754 0.60059 0.61353 0.62023 0.63558 0.64623 0.65461 0.66273 0.66592 0.68551 0.69312 0.70761 0.72069 0.72304 0.73392 0.74315 0.76887 0.79707 0.80713 0.81183 0.82497 0.84770 0.86096 0.86372 0.87284 0.89216 0.90443 0.90575 0.91779 0.92336 0.93395 0.95507 0.96664 0.98449 0.98781 1.01612 1.02103 1.02657 1.05014 1.05555 1.06263 1.08646 1.09929 1.11921 1.12507 1.13690 1.15762 1.17169 1.17629 1.20718 1.22632 1.24941 1.25034 1.27385 1.30364 1.32250 1.35313 1.37056 1.43909 1.45815 1.49294 1.52310 1.68680 1.72408 7.48849 8.20885 22.26467 22.29225 22.40923 22.42160 22.44274 22.47878 22.53060 22.53615 22.54476 22.57506 22.60225 22.62131 22.62875 22.64319 22.65521 22.66612 22.67756 22.75590 22.76809 31.44146 31.46838 31.49596 31.53766 41.46230 41.54726 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Br Br O O N N 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 0.054073 0.037802 -0.222231 -0.252392 -0.216533 -0.020882 -0.133653 -0.115123 -0.500059 0.169928 0.169065 0.178447 0.217310 0.252283 -0.270402 -0.663491 -0.782393 0.243472 -0.380660 0.448713 -0.249027 -0.141017 -0.406624 -0.347914 -0.220499 -0.228865 -0.237309 0.290934 0.270458 0.291813 0.252595 0.252911 0.287860 0.232261 0.280089 0.276535 0.235230 0.252796 0.230085 0.231740 0.232672 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 Br O O N N N N C C C C C C C C C C C C C C C C C C C 0.054073 0.037802 -0.222231 -0.252392 -0.216533 -0.020882 -0.133653 -0.115123 0.061333 0.169928 0.169065 0.178447 0.217310 0.252283 0.021411 -0.157985 0.017816 0.243472 -0.380660 0.448713 -0.249027 0.135519 -0.171394 -0.095118 0.009586 0.002875 -0.004636 0.00000 4.38733937e-01 2.88193368e-01 -2.50602442e-01 3.04774981e+02 -6.30334134e+01 2.83335563e+02 -2.31088501e+01 -1.91627598e+01 2.26838185e+02 -7.6584 -4.3150 -2.1557 0.0004 0.0005 0.0007 2.2956 7.5538 10.5916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.1035 6.4531 10.5813 26.1252 35.2731 49.0797 64.7910 84.0880 110.0407 112.5918 116.1500 165.4547 172.9687 176.1045 185.3754 206.0071 217.2533 236.0387 261.2624 292.2236 300.0773 328.1973 347.4939 362.3309 370.3933 382.6438 395.1251 401.9757 464.0268 482.8547 506.4597 510.5851 555.2003 564.3961 568.8491 612.4247 617.9979 623.8498 632.1496 652.3806 698.6581 701.2548 707.0792 723.8414 741.3284 766.9998 782.1470 803.5370 809.8200 843.2662 848.5101 852.5257 871.1564 889.2976 894.5211 901.6011 925.9341 926.7179 951.7333 977.7625 989.2828 990.8084 998.5617 1007.8490 1027.4430 1049.0753 1055.4461 1076.4947 1081.0962 1106.0572 1135.7675 1169.7979 1175.0073 1185.1356 1191.4748 1203.4000 1210.9527 1251.0934 1260.5414 1297.4422 1304.5416 1320.3385 1333.8230 1369.1652 1378.3930 1383.5757 1397.3678 1404.4053 1420.9355 1433.7576 1440.9067 1449.4206 1460.5283 1474.6628 1484.3200 1488.4777 1515.3577 1527.9844 1562.2350 1583.7288 1596.3937 1609.6559 1613.1819 2982.9699 3004.9963 3039.4548 3063.5227 3087.8186 3121.1370 3123.0012 3127.4489 3136.2626 3139.3021 3150.0440 3166.4780 3175.1027 3180.1452 6.3917 4.4622 8.2681 7.1624 7.6471 8.6059 7.1800 8.1134 10.3027 17.0317 9.0354 6.4337 4.0093 2.6473 5.0056 1.3977 8.2173 8.8784 7.8825 7.8326 5.5786 4.2282 2.5679 4.5293 6.6515 4.5913 2.2472 2.8045 3.4825 5.8108 6.4204 7.2402 4.1796 5.9443 7.2055 5.6237 5.0104 5.2064 4.6978 7.8266 3.2673 9.1036 3.3004 2.5152 5.1587 5.3946 3.7578 6.4868 3.7006 5.5014 3.1679 1.2587 5.9694 1.4372 4.5678 5.2009 1.7681 1.4429 2.7897 1.3946 5.2807 5.5877 1.3275 2.3756 2.2787 1.7203 2.3520 1.9555 1.8093 2.3450 5.5573 1.8559 1.1018 3.0811 1.2046 2.2721 2.0471 1.9020 3.0125 1.4375 3.9285 1.4888 1.2669 2.3817 4.2713 7.8470 3.1714 1.3344 3.1106 1.1057 2.0353 1.1456 1.1477 1.0531 2.3766 6.6858 8.5179 8.9665 6.4107 8.2289 6.0817 10.6705 6.0696 1.0410 1.0642 1.0630 1.0962 1.0969 1.0998 1.0865 1.0874 1.0974 1.0920 1.0965 1.1017 1.0930 1.0933 0.0001 0.0001 0.0005 0.0029 0.0056 0.0122 0.0178 0.0338 0.0735 0.1272 0.0718 0.1038 0.0707 0.0484 0.1013 0.0349 0.2285 0.2914 0.3170 0.3941 0.2960 0.2683 0.1827 0.3503 0.5376 0.3961 0.2067 0.2670 0.4418 0.7982 0.9703 1.1121 0.7591 1.1156 1.3738 1.2427 1.1274 1.1938 1.1061 1.9626 0.9397 2.6376 0.9722 0.7764 1.6704 1.8698 1.3545 2.4677 1.4299 2.3049 1.3438 0.5390 2.6691 0.6697 2.1535 2.4909 0.8931 0.7301 1.4888 0.7855 3.0450 3.2319 0.7799 1.4217 1.4173 1.1155 1.5437 1.3351 1.2459 1.6902 4.2237 1.4963 0.8963 2.5497 1.0075 1.9387 1.7686 1.7540 2.8202 1.4257 3.9391 1.5292 1.3280 2.6306 4.7814 8.8503 3.6485 1.5507 3.7004 1.3392 2.4898 1.4180 1.4425 1.3493 3.0850 8.7274 11.5242 12.3342 9.2183 12.1606 9.1318 16.2892 9.3063 5.4576 5.6618 5.7858 6.0616 6.1621 6.3124 6.2434 6.2662 6.3597 6.3409 6.4102 6.5082 6.4921 6.5142 0.4194 0.1884 0.0933 0.4026 0.4779 3.4012 3.0455 0.4360 1.4102 0.0713 0.5987 0.4252 2.0659 3.9725 1.4690 1.3133 0.6315 3.4421 0.5240 0.5472 0.4605 1.0606 4.1532 3.2968 1.6100 1.3952 11.7827 0.0621 6.7657 8.4055 5.8622 6.5936 7.5814 3.9471 1.7843 2.2223 6.8160 13.4792 9.3906 6.9011 36.0089 0.4855 5.4751 160.4185 15.5839 9.1630 4.1105 35.2992 5.7248 16.2634 0.9070 0.5155 26.9360 17.0567 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