Gaussian 09 GINC-KIMIK2110 CBGUSER 000147117 EM64L-G09RevD.01 20-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 377.1201999999997 0 1 AuxInfo=1/0/N:24,26,10,11,12,13,14,16,22,23,18,21,15,19,20,17,25,1,2,8,6,5,9,7,3,4/E:(9,10)(14,15)(18,19)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2,23.2/rA:45ClClOON2N2NN2N2CCCCCC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;;s7s8;;s10;s10;s11;s3s12;s4s13;s15;s3;s5s16;s1s17;s2s17;;s19s21;s20s21;s18;s6s8s21;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s22;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21598.inp" -scrdir="/scratch/" chk=000147117.chk nprocshared=8 mem=21GB #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 000147117 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 35 35 16 16 14 14 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 6 6 7 7 8 8 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 21 21 21 22 23 24 24 24 26 26 26 19 20 14 17 5 15 18 7 25 9 26 9 25 11 12 27 28 13 29 30 14 31 32 15 33 34 35 36 16 18 37 19 20 24 22 23 22 23 25 38 39 40 41 42 43 44 45 1.7258 1.7258 1.421 1.3707 1.3896 1.3403 1.336 1.3404 1.3338 1.3402 1.4397 1.3274 1.3614 1.5296 1.5272 1.0967 1.0968 1.5313 1.0975 1.0975 1.522 1.0972 1.0972 1.5078 1.0969 1.0967 1.0963 1.0964 1.3424 1.4057 1.0797 1.3922 1.3922 1.4717 1.3948 1.3949 1.3948 1.3949 1.4361 1.088 1.088 1.0949 1.0949 1.0949 1.0928 1.0928 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 14 5 4 7 6 6 9 9 7 11 11 11 12 12 27 10 10 10 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 3 3 3 12 12 35 4 4 13 15 15 18 3 3 19 5 5 16 1 1 17 2 2 17 22 22 23 19 19 21 20 20 21 18 18 18 40 40 41 6 6 8 7 7 7 43 43 44 3 4 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 17 15 18 25 9 26 26 25 8 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 12 35 36 35 36 36 13 16 16 18 37 37 19 20 20 16 24 24 17 22 22 17 23 23 23 25 25 21 38 38 21 39 39 40 41 42 41 42 42 8 21 21 43 44 45 44 45 45 116.8201 107.7442 104.9976 99.1764 116.1042 121.9797 121.9161 105.8815 104.527 111.3318 109.6439 109.4582 109.5095 109.6413 107.1626 111.2928 109.5815 109.6989 109.7872 109.6644 106.7072 111.6711 110.2249 110.2775 109.403 109.2066 105.8863 111.5113 110.0921 109.9535 109.2108 108.9932 106.9639 108.8507 110.0962 109.9804 109.8743 109.8545 108.1772 114.9821 112.4281 132.5898 102.5188 128.5335 128.9477 119.8117 119.8065 120.3818 112.3113 119.8752 127.8135 121.2891 118.9026 119.8083 121.2893 118.9 119.8106 120.0021 120.001 119.9968 120.0015 119.1971 120.8014 119.9955 118.9035 121.101 110.7159 110.7184 111.3461 108.3161 107.8051 107.8119 114.311 123.3801 122.3089 108.7356 109.3134 108.1295 109.7785 110.5387 110.303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 17 17 17 14 14 15 5 5 4 4 25 25 7 7 6 26 6 6 6 9 9 9 25 9 9 12 12 12 27 27 27 28 28 28 11 11 11 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 33 33 34 34 4 4 13 13 15 15 37 37 3 3 20 20 3 3 19 19 5 5 5 16 16 16 1 1 17 17 2 2 17 17 23 23 25 25 22 22 25 25 22 22 23 23 3 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 14 14 14 17 17 5 15 15 18 18 7 7 25 25 9 9 26 26 26 26 26 26 9 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 12 35 36 19 20 18 13 16 16 24 9 26 8 21 8 8 43 44 45 43 44 45 7 6 21 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 3 35 36 3 35 36 3 35 36 4 16 4 16 4 16 18 37 18 37 5 24 5 24 1 22 1 22 2 23 2 23 40 41 42 40 41 42 21 38 21 38 21 39 21 39 19 38 19 38 20 39 20 39 6 8 6 8 179.1886 58.6959 -60.4136 90.0244 -90.0073 -0.0004 -179.944 -0.0025 0.003 -179.987 -0.0219 179.9591 0.0088 -179.9921 0.0268 -179.9543 138.0416 18.2074 -101.9004 -41.9784 -161.8126 78.0796 -0.0183 0.0062 -179.9929 178.6538 -59.727 57.1099 57.3163 178.9355 -64.2276 -59.9681 61.6511 178.4879 178.248 -59.9245 56.6339 -60.3362 61.4914 178.0497 56.9767 178.8043 -64.6374 178.5331 57.1491 -60.4524 57.0337 -64.3503 178.0483 -59.9029 178.7131 61.1117 179.3578 -60.0129 58.8824 57.0575 177.6868 -63.4179 -58.4111 62.2182 -178.8865 -90.0726 90.0007 31.8222 -148.1045 148.3542 -31.5724 0.004 179.991 179.9321 -0.081 -0.0043 179.9847 -179.9912 -0.0022 0.0087 179.9863 -179.9594 0.0182 0.041 -179.9761 -179.9909 -0.008 -60.0608 60.0885 -179.981 119.9509 -119.8998 0.0307 179.9661 -0.0133 -0.0121 -179.9915 179.975 -0.0143 -0.0083 -179.9976 -0.0042 179.9749 -179.9406 0.0384 0.0144 -179.9966 179.9509 -0.0601 179.9388 -0.0622 0.0023 -179.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 270 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 45 45 45 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= 20503 NPrTT= 102979 LenC2= 13600 LenP2D= 41079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.37D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00084 0.00107 0.00315 0.00354 0.00371 0.00467 0.01108 0.01527 0.01609 0.01620 0.01743 0.01908 0.01991 0.02072 0.02156 0.02157 0.02160 0.02165 0.02175 0.02180 0.02188 0.02209 0.02218 0.03589 0.03642 0.03677 0.03784 0.04090 0.04546 0.04837 0.04851 0.04908 0.05008 0.05245 0.05401 0.05585 0.06182 0.07358 0.07517 0.07769 0.07949 0.08230 0.08247 0.08281 0.09441 0.11031 0.12097 0.12131 0.12165 0.12868 0.13544 0.14735 0.15644 0.15846 0.15979 0.16000 0.16032 0.16068 0.16175 0.16379 0.17319 0.18409 0.21237 0.21457 0.21923 0.21976 0.22212 0.22545 0.23387 0.23508 0.24478 0.24800 0.24859 0.25001 0.25009 0.25039 0.25063 0.25297 0.25919 0.27520 0.28888 0.29198 0.29540 0.29699 0.29913 0.31515 0.32247 0.32970 0.33938 0.33961 0.33974 0.33995 0.34015 0.34042 0.34074 0.34092 0.34103 0.34175 0.34272 0.34336 0.34470 0.34529 0.34633 0.34807 0.35040 0.35127 0.35893 0.36225 0.37467 0.38130 0.40904 0.42077 0.42494 0.42695 0.43025 0.44593 0.46341 0.46512 0.46897 0.47167 0.48766 0.50511 0.51148 0.53716 0.54740 0.56348 0.60081 0.63875 RFO step: Lambda=-1.67469492D-08. 1 2 0.00123272 0.00000075 0.00000047 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.42876 3.43235 2.83034 2.63146 2.78758 2.65160 2.56107 2.58520 2.59613 2.64035 2.76202 2.55664 2.64368 2.91811 2.92174 2.09803 2.09755 2.93661 2.09070 2.09323 2.88653 2.09076 2.09087 2.83287 2.09453 2.08945 2.09396 2.09449 2.61640 2.72810 2.05482 2.68488 2.68503 2.84142 2.65073 2.65018 2.68041 2.68094 2.76801 2.06584 2.06581 2.08802 2.08258 2.08813 2.07737 2.08201 2.08184 2.02172 1.89439 1.82301 1.77782 1.98676 2.15660 2.13983 1.87201 1.83192 1.95826 1.90977 1.90601 1.91469 1.91340 1.85904 1.95554 1.91746 1.91610 1.90213 1.90725 1.86298 1.95265 1.92349 1.92095 1.89898 1.89744 1.86812 1.97774 1.89846 1.91733 1.90811 1.89157 1.86748 1.86126 1.89711 1.89412 1.94824 1.94981 1.91127 2.03329 1.90041 2.34947 1.85076 2.21894 2.21349 2.11662 2.12887 2.03554 1.95621 2.08195 2.24502 2.06576 2.07922 2.13819 2.06780 2.07719 2.13814 2.09632 2.08709 2.09978 2.07899 2.11428 2.08992 2.07914 2.10785 2.09619 1.93630 1.92409 1.93634 1.89336 1.87907 1.89321 1.95626 2.16926 2.15766 1.87606 1.92082 1.92043 1.91937 1.91965 1.90740 -3.12350 1.05690 -1.02049 1.67309 -1.54141 0.00033 3.13596 0.00020 -0.00074 3.14134 -0.00010 -3.14120 0.00023 3.13955 -0.00007 3.14103 -3.13530 1.05780 -1.04511 0.00683 -2.08326 2.09702 0.00021 -0.00029 -3.13963 3.13925 -1.02695 1.01669 1.00984 3.12683 -1.11271 -1.01879 1.09820 -3.14135 3.13723 -1.03073 1.02570 -1.01935 1.09588 -3.13088 1.01631 3.13154 -1.09522 3.10663 0.98060 -1.05812 0.98083 -1.14519 3.09927 -1.04893 3.10823 1.06951 -3.13258 -1.06294 1.08372 1.02126 3.09090 -1.04563 -1.00749 1.06215 -3.07438 -1.10129 2.03255 1.01933 -2.13002 3.04905 -0.10030 -0.00063 3.14120 -3.13488 0.00695 0.00089 -3.14125 -3.14094 0.00010 -0.07679 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-0.00005 0.00001 0.00004 -0.00006 -0.00004 0.00001 0.00003 -0.00005 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00006 0.00001 -0.00004 0.00005 0.00003 -0.00010 0.00001 0.00000 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00098 -0.00102 -0.00100 -0.00047 -0.00048 -0.00004 -0.00013 -0.00004 0.00011 0.00016 -0.00007 -0.00003 0.00004 0.00004 0.00008 0.00004 0.00052 0.00051 0.00050 0.00056 0.00055 0.00055 -0.00005 0.00001 0.00001 -0.00012 -0.00009 -0.00007 -0.00009 -0.00006 -0.00004 -0.00011 -0.00008 -0.00007 0.00048 0.00044 0.00044 0.00045 0.00042 0.00041 0.00047 0.00043 0.00043 0.00021 0.00023 0.00017 0.00017 0.00019 0.00013 0.00017 0.00019 0.00013 -0.00015 -0.00005 -0.00019 -0.00011 -0.00002 -0.00015 -0.00011 -0.00002 -0.00015 -0.00075 -0.00087 -0.00076 -0.00087 -0.00068 -0.00080 0.00011 0.00015 0.00022 0.00026 -0.00014 -0.00020 -0.00018 -0.00024 -0.00003 -0.00006 -0.00002 -0.00005 0.00010 0.00006 0.00009 0.00005 -0.00069 -0.00057 -0.00073 -0.00062 -0.00051 -0.00066 -0.00001 -0.00002 0.00002 0.00002 -0.00007 -0.00004 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00007 -0.00006 -0.00007 -0.00007 3.42879 3.43235 2.83014 2.63129 2.78763 2.65165 2.56103 2.58516 2.59614 2.64038 2.76202 2.55662 2.64370 2.91811 2.92175 2.09803 2.09754 2.93665 2.09070 2.09323 2.88653 2.09076 2.09086 2.83287 2.09451 2.08945 2.09398 2.09450 2.61638 2.72814 2.05482 2.68490 2.68507 2.84142 2.65072 2.65018 2.68041 2.68094 2.76799 2.06584 2.06582 2.08799 2.08259 2.08815 2.07736 2.08201 2.08184 2.02196 1.89438 1.82301 1.77783 1.98675 2.15663 2.13981 1.87200 1.83194 1.95823 1.90977 1.90603 1.91468 1.91341 1.85905 1.95558 1.91747 1.91608 1.90212 1.90721 1.86300 1.95267 1.92346 1.92096 1.89896 1.89746 1.86812 1.97766 1.89849 1.91730 1.90812 1.89160 1.86753 1.86129 1.89718 1.89416 1.94822 1.94976 1.91120 2.03319 1.90040 2.34957 1.85076 2.21898 2.21344 2.11670 2.12884 2.03549 1.95622 2.08200 2.24497 2.06572 2.07924 2.13822 2.06775 2.07722 2.13816 2.09631 2.08709 2.09979 2.07899 2.11427 2.08993 2.07914 2.10783 2.09621 1.93636 1.92411 1.93630 1.89342 1.87909 1.89311 1.95627 2.16926 2.15765 1.87603 1.92087 1.92043 1.91937 1.91965 1.90738 -3.12449 1.05588 -1.02149 1.67262 -1.54190 0.00029 3.13583 0.00016 -0.00063 3.14151 -0.00017 -3.14123 0.00027 3.13960 0.00001 3.14108 -3.13479 1.05830 -1.04461 0.00739 -2.08271 2.09757 0.00015 -0.00028 -3.13962 3.13913 -1.02703 1.01662 1.00975 3.12677 -1.11276 -1.01890 1.09811 -3.14141 3.13770 -1.03028 1.02614 -1.01890 1.09629 -3.13047 1.01678 3.13197 -1.09479 3.10683 0.98083 -1.05795 0.98100 -1.14501 3.09940 -1.04876 3.10842 1.06964 -3.13273 -1.06299 1.08352 1.02115 3.09088 -1.04578 -1.00760 1.06214 -3.07453 -1.10204 2.03168 1.01858 -2.13089 3.04837 -0.10110 -0.00052 3.14135 -3.13466 0.00721 0.00075 -3.14145 -3.14112 -0.00014 -0.07682 3.05971 3.13397 -0.01269 0.06783 -3.06206 3.13970 0.00981 -2.10310 -0.00525 2.09218 1.03914 3.13699 -1.04877 -3.13741 0.00278 0.00928 -3.13371 -3.13347 0.00504 -0.00365 3.13487 -0.00247 3.14050 3.14090 0.00068 -0.00025 -3.13879 3.13955 0.00101 -3.13786 0.00121 0.00552 -3.13860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.007069 0.001233 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.036426e-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 1 2 3 3 4 4 5 6 6 7 7 8 8 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 21 21 21 22 23 24 24 24 26 26 26 19 20 14 17 5 15 18 7 25 9 26 9 25 11 12 27 28 13 29 30 14 31 32 15 33 34 35 36 16 18 37 19 20 24 22 23 22 23 25 38 39 40 41 42 43 44 45 1.8144 1.8163 1.4978 1.3925 1.4751 1.4032 1.3553 1.368 1.3738 1.3972 1.4616 1.3529 1.399 1.5442 1.5461 1.1102 1.11 1.554 1.1063 1.1077 1.5275 1.1064 1.1064 1.4991 1.1084 1.1057 1.1081 1.1084 1.3845 1.4436 1.0874 1.4208 1.4209 1.5036 1.4027 1.4024 1.4184 1.4187 1.4648 1.0932 1.0932 1.1049 1.1021 1.105 1.0993 1.1018 1.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 14 5 4 7 6 6 9 9 7 11 11 11 12 12 27 10 10 10 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 3 3 3 12 12 35 4 4 13 15 15 18 3 3 19 5 5 16 1 1 17 2 2 17 22 22 23 19 19 21 20 20 21 18 18 18 40 40 41 6 6 8 7 7 7 43 43 44 3 4 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 17 15 18 25 9 26 26 25 8 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 12 35 36 35 36 36 13 16 16 18 37 37 19 20 20 16 24 24 17 22 22 17 23 23 23 25 25 21 38 38 21 39 39 40 41 42 41 42 42 8 21 21 43 44 45 44 45 45 115.836 108.5404 104.4511 101.8617 113.8328 123.564 122.6032 107.2585 104.9614 112.2001 109.422 109.2065 109.7035 109.6296 106.5149 112.0442 109.8623 109.7846 108.9838 109.2777 106.7407 111.8785 110.208 110.0622 108.8036 108.7156 107.0353 113.316 108.7735 109.855 109.3268 108.3789 106.9986 106.6422 108.6965 108.5252 111.6262 111.7157 109.5077 116.4987 108.8854 134.6147 106.0407 127.1357 126.8236 121.2732 121.9754 116.6279 112.0824 119.2872 128.6304 118.3594 119.1308 122.5092 118.4759 119.0143 122.5064 120.11 119.5812 120.3087 119.1171 121.1392 119.7436 119.1258 120.7709 120.1031 110.9421 110.2425 110.9442 108.4818 107.6625 108.473 112.0856 124.2897 123.6246 107.49 110.0552 110.0327 109.9717 109.9876 109.2858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 17 17 17 14 14 15 5 5 4 4 25 25 7 7 6 26 6 6 6 9 9 9 25 9 9 12 12 12 27 27 27 28 28 28 11 11 11 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 33 33 34 34 4 4 13 13 15 15 37 37 3 3 20 20 3 3 19 19 5 5 5 16 16 16 1 1 17 17 2 2 17 17 23 23 25 25 22 22 25 25 22 22 23 3 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 14 14 14 17 17 5 15 15 18 18 7 7 25 25 9 9 26 26 26 26 26 26 9 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 12 35 36 19 20 18 13 16 16 24 9 26 8 21 8 8 43 44 45 43 44 45 7 6 21 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 3 35 36 3 35 36 3 35 36 4 16 4 16 4 16 18 37 18 37 5 24 5 24 1 22 1 22 2 23 2 23 40 41 42 40 41 42 21 38 21 38 21 39 21 39 19 38 19 38 20 39 20 39 6 8 6 -178.9636 60.5557 -58.4698 95.8613 -88.3164 0.0191 179.6772 0.0117 -0.0425 179.9857 -0.0057 -179.9773 0.0134 179.8832 -0.004 179.9679 -179.6397 60.6072 -59.8804 0.3911 -119.3619 120.1505 0.0119 -0.0167 -179.8875 179.8658 -58.8398 58.2522 57.8598 179.1542 -63.7538 -58.3725 62.922 -179.986 179.7499 -59.0563 58.7684 -58.4046 62.7891 -179.3861 58.2303 179.424 -62.7512 177.9967 56.1843 -60.6259 56.1976 -65.6148 177.5751 -60.0993 178.0883 61.2782 -179.4836 -60.902 62.0924 58.5139 177.0955 -59.9101 -57.7248 60.8569 -176.1488 -63.0991 116.4563 58.4034 -122.0412 174.6979 -5.7467 -0.0361 179.9774 -179.6155 0.3979 0.0509 -179.9806 -179.9625 0.006 -4.3996 175.3119 179.5643 -0.7242 3.8804 -175.4468 179.8864 0.5592 -120.4596 -0.2677 119.9146 59.5738 179.7658 -60.0519 -179.7598 0.1601 0.5308 -179.5492 -179.5309 0.2912 -0.2073 179.6149 -0.1423 179.9366 179.9597 0.0386 -0.0143 -179.8377 179.883 0.0596 -179.782 0.0731 0.3202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 377.1201999999997 AuxInfo=1/0/N:24,26,10,11,12,13,14,16,22,23,18,21,15,19,20,17,25,1,2,8,6,5,9,7,3,4/E:(9,10)(14,15)(18,19)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2,23.2/rA:45ClClOON2N2NN2N2CCCCCC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;;s7s8;;s10;s10;s11;s3s12;s4s13;s15;s3;s5s16;s1s17;s2s17;;s19s21;s20s21;s18;s6s8s21;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s22;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.437718 0.000000 2.983648 2.983536 0.000000 9.890792 9.107199 7.993633 0.000000 10.988696 10.333436 9.160099 1.389587 0.000000 6.376680 5.343130 6.422327 13.879228 15.171926 0.000000 7.120959 6.676202 7.568689 15.089022 16.385834 1.340443 0.000000 5.326258 6.393983 6.422760 14.097390 15.358824 2.264471 2.109706 0.000000 6.653620 7.259610 7.631571 15.261982 16.542134 2.274639 1.340240 1.327440 0.000000 5.494798 5.488199 3.757325 4.555177 5.809709 9.596995 10.735638 9.596492 10.792534 0.000000 6.658295 6.600197 4.918584 3.233424 4.385140 11.007439 12.168952 11.019384 12.231732 1.529593 0.000000 4.475401 4.449860 2.394471 5.645631 6.812957 8.609220 9.769128 8.613260 9.830344 1.527209 2.524193 0.000000 7.792525 7.776477 6.243413 2.403503 3.605568 12.068771 13.205232 12.070092 13.260670 2.526978 1.531293 3.885048 0.000000 3.535624 3.534736 1.421022 6.956569 8.194839 7.168374 8.306346 7.168031 8.366958 2.523025 3.880596 1.522023 5.049984 0.000000 9.008827 8.935038 7.430830 1.340255 2.205093 13.435752 14.594310 13.452918 14.658063 3.868318 2.512314 5.036463 1.507835 6.352825 0.000000 9.565041 10.011239 8.260433 2.229622 2.277417 14.410355 15.538581 14.280055 15.521594 4.834909 3.445822 5.893485 2.610610 7.255604 1.342413 0.000000 2.722565 2.722566 1.370682 9.240744 10.448086 5.077993 6.202668 5.080182 6.269520 4.894556 6.178798 3.674461 7.419075 2.378172 8.681269 9.539178 0.000000 10.783827 10.794920 9.269906 2.162559 1.335992 15.437612 16.607529 15.430664 16.657696 5.905784 4.439228 6.903148 3.643850 8.315675 2.143824 1.405656 10.577304 0.000000 1.725806 4.014470 2.390487 10.121163 11.309519 4.853613 5.764079 4.256454 5.546226 5.641623 6.949613 4.512383 8.129924 3.221831 9.419050 10.170313 1.392212 11.305535 0.000000 4.014466 1.725807 2.390420 9.789146 11.031819 4.263298 5.522518 4.865948 5.874242 5.639004 6.925119 4.501275 8.123334 3.221618 9.387964 10.359520 1.392207 11.310383 2.416003 0.000000 3.994450 3.994474 4.155020 11.858571 13.116337 2.439157 3.439217 2.450732 3.523410 7.450938 8.840743 6.391579 9.962227 4.961209 11.307734 12.198613 2.784338 13.272649 2.415937 2.415956 0.000000 2.692729 4.515323 3.662544 11.406100 12.625151 3.689564 4.457503 2.861830 4.157090 6.901423 8.265445 5.835673 9.393128 4.457499 10.724280 11.505954 2.411299 12.649498 1.394812 2.789711 1.394850 0.000000 4.515395 2.692739 3.662569 11.112659 12.377114 2.868940 4.140363 3.708097 4.585542 6.899416 8.244977 5.827190 9.387562 4.457470 10.697111 11.673648 2.411370 12.653939 2.789785 1.394866 1.394903 2.416023 0.000000 11.925396 12.144361 10.534852 3.571340 2.430973 16.788121 17.949748 16.718710 17.965138 7.280639 5.798788 8.202378 5.066007 9.644092 3.587628 2.584277 11.862157 1.471722 12.547399 12.640487 14.583270 13.909631 13.993761 0.000000 5.140378 5.140390 5.591162 13.235709 14.509910 1.333835 2.036212 1.361439 2.145857 8.823918 10.239480 7.811734 11.318790 6.360510 12.689090 13.590167 4.220480 14.676118 3.729453 3.729462 1.436143 2.451811 2.451805 15.995510 0.000000 8.553260 7.635972 8.849718 16.237400 17.546697 2.431788 1.439681 3.494455 2.430866 11.968141 13.400733 11.026349 14.414288 9.569130 15.804823 16.793101 7.498443 17.829731 7.159493 6.682841 4.787592 5.879313 5.288464 19.191689 3.435605 0.000000 5.194970 6.067980 4.060472 5.057680 6.272943 9.659187 10.715969 9.442795 10.657990 1.096707 2.161085 2.157277 2.744943 2.766145 4.156961 4.970506 5.062787 6.192925 5.563440 5.943388 7.468688 6.785795 7.100782 7.522583 8.797741 11.986285 0.000000 6.029291 5.197201 4.052127 4.605304 5.955805 9.407851 10.574661 9.610385 10.737864 1.096827 2.158803 2.159049 2.763293 2.741648 4.152729 5.298560 5.038991 6.255157 5.906249 5.544068 7.428988 7.057120 6.757063 7.693838 8.753731 11.733997 1.765138 0.000000 7.156301 6.358058 5.043655 3.015057 4.135675 11.116312 12.333917 11.313976 12.495967 2.160860 1.097473 2.761670 2.164978 4.164923 2.736473 3.749730 6.334131 4.442340 7.267623 6.930158 9.028761 8.576031 8.292088 5.793106 10.437236 13.518552 3.067049 2.498667 0.000000 6.457405 7.072644 5.032504 3.677859 4.586190 11.321075 12.447547 11.164277 12.420266 2.162386 1.097511 2.742706 2.163439 4.171357 2.757113 3.281192 6.338809 4.360846 6.979873 7.240082 9.051337 8.344069 8.563023 5.567787 10.465365 13.730721 2.520170 3.066510 1.761110 0.000000 4.147607 5.132297 2.620695 5.932503 6.966974 8.993589 10.098154 8.777966 10.044564 2.166764 2.772343 1.097225 4.184561 2.151753 5.178899 5.813588 3.929616 6.872717 4.541803 4.968744 6.665453 5.927993 6.261192 8.060722 8.089592 11.410381 2.505639 3.070885 3.117102 2.535749 0.000000 5.167813 4.099229 2.628245 5.528725 6.654403 8.759806 9.984511 8.990636 10.163623 2.167375 2.747163 1.097153 4.182323 2.149187 5.151480 6.067039 3.926674 6.897162 4.980257 4.517043 6.654124 6.265138 5.903695 8.185902 8.076181 11.182764 3.069863 2.529079 2.529240 3.045166 1.751197 0.000000 8.170930 7.589350 6.431896 2.517659 3.855355 11.919287 13.072558 12.075420 13.210764 2.751121 2.168432 4.181371 1.096904 5.163491 2.136635 3.391313 7.518750 4.195340 8.313293 8.064927 9.945215 9.504224 9.287910 5.652073 11.262111 14.219347 3.053095 2.532819 2.530493 3.073245 4.722670 4.399881 0.000000 7.588343 8.216398 6.440619 3.256559 4.301400 12.140552 13.211256 11.966116 13.171037 2.775135 2.166545 4.182237 1.096736 5.192321 2.133731 2.827839 7.544920 4.070659 8.087406 8.355891 9.993717 9.322698 9.556688 5.380599 11.318016 14.453165 2.539130 3.123868 3.072820 2.505304 4.367344 4.721073 1.762961 0.000000 4.336203 3.037621 2.071662 6.989870 8.297274 6.914717 8.101827 7.196871 8.305326 2.767624 4.174215 2.157078 5.184837 1.096317 6.536220 7.579218 2.661838 8.569061 3.675617 3.042661 4.932749 4.705509 4.229744 9.960413 6.268425 9.277407 3.122638 2.531392 4.343980 4.708103 3.061121 2.495729 5.064203 5.407531 0.000000 3.032528 4.351131 2.070265 7.312764 8.549680 7.214425 8.244854 6.927285 8.158515 2.758339 4.186495 2.156857 5.178382 1.096357 6.552363 7.370416 2.672297 8.545527 3.050742 3.692544 4.951086 4.242832 4.725553 9.853736 6.288015 9.555506 2.547717 3.068171 4.713659 4.389559 2.506370 3.059357 5.340648 5.086774 1.775902 0.000000 9.294090 10.333867 8.319784 3.274638 3.320314 14.481385 15.558411 14.181404 15.448356 5.022283 3.761961 6.026475 3.047032 7.341084 2.184860 1.079678 9.575660 2.247132 10.069485 10.510261 12.203328 11.404150 11.795270 3.004070 13.583346 16.855107 4.959938 5.634486 4.279614 3.354321 5.790817 6.348357 3.965780 2.909151 7.783023 7.324288 0.000000 2.816145 5.603339 4.534668 12.142679 13.343042 4.020348 4.480832 2.538782 3.859824 7.607532 8.960453 6.597326 10.045746 5.263110 11.378296 12.087086 3.392372 13.283011 2.147078 3.877670 2.164184 1.088036 3.407399 14.508313 2.687925 5.918373 7.368379 7.831417 9.356286 8.963457 6.579258 7.120313 10.209083 9.878373 5.596255 4.881465 11.900221 0.000000 5.603368 2.810824 4.531657 11.641863 12.916583 2.564856 3.905297 4.051918 4.651988 7.600458 8.922601 6.580138 10.032387 5.259752 11.328256 12.366892 3.390392 13.286178 3.877675 2.143956 2.167373 3.409347 1.088034 14.647757 2.693078 4.826203 7.877511 7.339413 8.882807 9.321189 7.105898 6.541059 9.842821 10.266383 4.866989 5.615531 12.559029 4.318334 0.000000 12.812984 12.887303 11.386710 3.978712 2.753133 17.552313 18.718233 17.525584 18.756555 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8.205256 11.644923 2.545596 3.104402 3.148277 2.589771 0.000000 5.187432 4.172600 2.625687 5.338268 6.656433 8.961952 10.222630 9.173336 10.378846 2.188234 2.806980 1.106440 4.253322 2.154530 5.248038 6.452692 3.951829 7.173206 5.045605 4.616625 6.767316 6.357227 6.016281 8.589660 8.222992 11.448603 3.104043 2.541957 2.591189 3.135589 1.779197 0.000000 8.356320 7.610677 6.514712 2.739437 4.084912 12.277433 13.497747 12.474433 13.646579 2.771189 2.179911 4.217036 1.108379 5.204443 2.139060 3.348907 7.631250 4.287810 8.528228 8.215159 10.210903 9.773131 9.495004 5.746848 11.586457 14.667035 3.083972 2.534446 2.538654 3.093501 4.769045 4.430398 0.000000 7.793335 8.282317 6.564754 3.379573 4.459511 12.490833 13.627871 12.358465 13.594207 2.822314 2.191934 4.256324 1.105689 5.260441 2.124865 2.822686 7.683570 4.157519 8.325361 8.523845 10.263813 9.600167 9.774084 5.477869 11.637973 14.887807 2.590588 3.154347 3.097007 2.529373 4.454313 4.801241 1.779778 0.000000 4.501727 2.987175 2.129578 6.998065 8.440001 7.168746 8.410526 7.489360 8.622451 2.827076 4.259078 2.192859 5.286572 1.108077 6.646089 7.866025 2.725761 8.831049 3.832269 3.118339 5.119560 4.906072 4.360111 10.301461 6.496467 9.600448 3.163099 2.604911 4.450180 4.796870 3.093271 2.521116 5.139344 5.503066 0.000000 3.184064 4.346276 2.127576 7.311732 8.674403 7.415795 8.505464 7.169073 8.420813 2.838072 4.269690 2.194192 5.299325 1.108355 6.671423 7.690196 2.708003 8.812099 3.189625 3.733620 5.091088 4.403448 4.817099 10.201645 6.463895 9.829267 2.619977 3.175703 4.807034 4.458828 2.517763 3.093169 5.450658 5.210049 1.810117 0.000000 9.967767 10.838039 8.952888 3.322890 3.362482 15.173012 16.301852 14.920582 16.198773 5.381963 4.184767 6.589874 3.100333 7.822316 2.217446 1.087366 10.179992 2.268959 10.756964 11.113249 12.859278 12.087024 12.409139 3.049269 14.259938 17.599322 5.261653 5.832545 4.720186 3.998761 6.493746 6.961545 3.849242 2.853588 8.193105 7.802695 0.000000 2.924270 5.722310 4.628255 12.214065 13.524081 4.076566 4.588932 2.586781 3.933818 7.853949 9.172007 6.746275 10.341449 5.464365 11.644236 12.588086 3.466230 13.675857 2.179127 3.906028 2.178423 1.093193 3.446585 14.997068 2.703425 6.048593 7.647234 8.143413 9.548437 9.126110 6.655469 7.223051 10.525397 10.204773 5.827094 5.082589 12.621890 0.000000 5.720269 2.915831 4.632462 11.752759 13.165884 2.629508 3.997425 4.122250 4.748477 7.782662 9.131820 6.725075 10.266640 5.398077 11.574754 12.814886 3.463527 13.695671 3.905852 2.174971 2.182535 3.448983 1.093182 15.158824 2.724910 4.947485 8.037077 7.550525 9.120119 9.523566 7.224430 6.681887 10.060843 10.488853 4.997179 5.705120 13.158934 4.349298 0.000000 12.885514 13.183942 11.587169 4.295648 3.203150 17.925065 19.115660 17.829677 19.099853 8.040144 6.643232 9.181194 5.571715 10.535360 4.174615 2.999482 12.888178 2.160871 13.598578 13.719416 15.653117 14.959241 15.069929 1.104931 17.083102 20.376714 8.159032 8.332399 6.754949 6.542744 9.132222 9.284570 6.022335 5.711585 10.812926 10.689367 3.150244 15.558478 15.741564 0.000000 12.972825 12.928011 11.449377 3.980474 2.552196 17.893933 19.126429 17.900140 19.168751 8.159504 6.651867 9.103171 5.878049 10.553627 4.379120 3.526459 12.805154 2.149893 13.606872 13.586174 15.635235 14.993064 14.973247 1.102053 17.090325 20.371708 8.494444 8.467512 6.490467 6.524939 9.035511 9.007711 6.340401 6.302757 10.840743 10.871520 4.080071 15.648668 15.609994 1.790926 0.000000 12.139650 12.846950 10.999770 4.294275 3.200085 17.502535 18.673586 17.285703 18.589442 7.761973 6.290085 8.680991 5.571276 10.112666 4.175934 3.002340 12.339986 2.160943 12.980295 13.270570 15.147019 14.367667 14.634041 1.104991 16.592533 19.980246 7.914016 8.259647 6.376580 5.921879 8.441844 8.764329 6.278972 5.743176 10.547074 10.283198 3.155385 14.922536 15.368742 1.784031 1.790876 0.000000 9.278503 8.840550 9.852632 17.410757 18.828315 3.359020 2.076173 3.844434 2.548083 13.128718 14.571949 12.106193 15.646705 10.655661 17.037454 18.169966 8.466472 19.200883 7.926361 7.706383 5.624907 6.580281 6.309315 20.632723 4.177611 1.099294 13.080981 12.999957 14.748975 14.818488 12.375488 12.292568 15.501563 15.635265 10.443087 10.533721 18.327569 6.420148 5.926278 21.161322 21.192804 20.736636 0.000000 9.185236 7.861549 9.285286 16.517150 17.961552 2.819656 2.110584 4.183656 3.220397 12.328151 13.792108 11.410328 14.787596 9.943033 16.193890 17.380762 7.931956 18.390507 7.646158 6.975328 5.250584 6.426855 5.597255 19.855021 3.977606 1.101751 12.331356 12.062834 13.929464 14.161362 11.828767 11.551031 14.530793 14.822058 9.560460 9.892860 17.587783 6.528503 5.004834 20.348481 20.389484 20.047426 1.802680 0.000000 9.188636 7.848730 9.261915 16.727552 18.135341 2.814652 2.110235 4.185854 3.224595 12.628544 14.017304 11.539740 15.149098 10.152962 16.491473 17.688094 7.926990 18.622553 7.646060 6.968710 5.248117 6.427278 5.590585 20.070587 3.975622 1.101660 12.731190 12.447138 14.064849 14.313854 11.872907 11.570767 14.964278 15.262868 9.868877 10.218120 17.948922 6.531502 4.993993 20.648908 20.550866 20.219204 1.802780 1.797017 0.000000 0.5605244 0.0392491 0.0374091 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= 271 271 271 271 272 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 20503 NPrTT= 102979 LenC2= 13376 LenP2D= 40290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.16D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 269 269 269 269 269 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2001.35742647882 -2001.34209700720 0.015329471620 -2001.68103389176 -0.338936884560 -2001.70279835905 -0.021764467297 -2001.81191617279 -0.109117813734 -2001.81916445359 -0.007248280807 -2001.82128653679 -0.002122083197 -2001.82162180645 -0.000335269659 -2001.82165805172 -0.000036245273 -2001.82165579880 0.000002252925 -2001.82165531496 0.000000483841 -2001.82165622042 -0.000000905465 -2001.82165632483 -0.000000104410 -2001.82165636991 -0.000000045084 -2001.82165637216 -0.000000002245 -2001.82165637245 -0.000000000289 -2001.82165637246 -0.000000000013 -2001.82165637 17 1.996510597504e+03 -9.422875436092e+03 3.067088615655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869844. IVT= 318824 IEndB= 318824 NGot= 2818572288 MDV= 1595330225 LenX= 1595330225 LenY= 1595231188 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22868135e+00 1.32786858e-01 -8.43841351e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 17 8 8 7 7 7 7 7 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 -0.020951809 0.032701400 0.001480359 -0.021097852 -0.031982604 0.007903411 -0.001994306 0.003377505 0.034877809 0.016384947 -0.033620395 -0.005229337 -0.041986528 -0.021953680 0.017239125 0.000785403 -0.022348015 0.002281119 0.033999922 -0.033230969 -0.009135232 -0.010171169 0.030372179 -0.000316435 0.025591621 0.022463021 -0.008437147 0.000209203 0.000077034 0.005362893 0.004282697 -0.000291323 -0.002207579 0.004056802 0.000024997 0.002482729 -0.012329472 0.001896746 0.003222134 -0.021338679 -0.001367096 -0.017584981 0.078294103 0.010518680 -0.035799835 -0.009604078 0.026355821 0.003253573 -0.017328071 0.000178847 -0.000040917 -0.023471364 0.007132183 0.009406017 0.028392540 -0.016681396 -0.004333396 0.028422050 0.015190347 -0.007498529 -0.004105530 -0.000271765 0.000595167 -0.001331107 0.016190504 -0.000361509 -0.002303796 -0.015532278 0.002925556 -0.012969816 0.005790211 0.004640936 -0.042780406 0.010855511 0.009181342 0.008234747 -0.003124153 -0.000904336 0.000479042 0.005805668 -0.006012248 0.000835183 -0.006256188 -0.004996691 -0.001347130 -0.004916954 0.003512959 -0.001222526 0.005326739 0.003535772 0.000163419 0.006208267 0.002310395 0.000063626 -0.005797951 0.003407888 0.000954499 -0.005237600 -0.002568669 0.000892217 0.004984968 -0.002946649 0.001628645 -0.008192579 -0.005114092 0.001534796 0.007107116 -0.006792187 -0.000298716 0.003221107 -0.000329723 0.004410903 0.001624444 -0.001029170 0.004189303 -0.002123773 -0.000601738 -0.005877908 -0.002261226 -0.001484528 -0.003299114 -0.002021382 0.005128355 0.000255784 0.004776717 -0.000242852 0.005069202 0.001084281 -0.002418689 -0.001462974 -0.003133463 0.000461387 0.008141697 -0.002919506 0.003177543 0.078294103 0.014805778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2001.86153665818 -2001.86157433782 -0.000037679636 -2001.86157434401 -0.000000006186 -2001.86157457040 -0.000000226392 -2001.86157467102 -0.000000100625 -2001.86157468049 -0.000000009467 -2001.86157468059 -0.000000000098 -2001.86157468064 -0.000000000052 -2001.86157468062 0.000000000021 -2001.86157468 9 1.994292994218e+03 -9.313239354072e+03 3.013879880581e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869844. IVT= 318824 IEndB= 318824 NGot= 2818572288 MDV= 1595330225 LenX= 1595330225 LenY= 1595231188 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 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 V V V V -100.717551 -100.715332 -18.834196 -18.792438 -14.135132 -14.092490 -14.070940 -14.052338 -14.040540 -9.994687 -9.989442 -9.986062 -9.984980 -9.972252 -9.968080 -9.958417 -9.954758 -9.946449 -9.938044 -9.936252 -9.921792 -9.912847 -9.906417 -9.905436 -9.905395 -9.901712 -9.196384 -9.194147 -7.022414 -7.020218 -7.008450 -7.007772 -7.006231 -7.005477 -1.070136 -1.024676 -0.974047 -0.896762 -0.846799 -0.828195 -0.803013 -0.801428 -0.769066 -0.750361 -0.731286 -0.717985 -0.699318 -0.685232 -0.680891 -0.658412 -0.639078 -0.614122 -0.595544 -0.569842 -0.560828 -0.552207 -0.535363 -0.532198 -0.498791 -0.497052 -0.483810 -0.474596 -0.465630 -0.454349 -0.448800 -0.441082 -0.419734 -0.417173 -0.410766 -0.405933 -0.404627 -0.403905 -0.401614 -0.398779 -0.383314 -0.379501 -0.375965 -0.365390 -0.359100 -0.351027 -0.349158 -0.344716 -0.336015 -0.327101 -0.324998 -0.321617 -0.312306 -0.308499 -0.306395 -0.300188 -0.298701 -0.291618 -0.281459 -0.278049 -0.276198 -0.269159 -0.258868 -0.250765 -0.249934 -0.238621 -0.234724 -0.225847 -0.224626 -0.098004 -0.084951 -0.062904 -0.052553 -0.048446 -0.004526 -0.002704 0.013403 0.016403 0.042670 0.054516 0.077824 0.078667 0.082738 0.088204 0.088769 0.094899 0.099795 0.105914 0.108375 0.116533 0.123594 0.129443 0.134640 0.137760 0.139805 0.146362 0.146739 0.147623 0.154696 0.155996 0.161163 0.161784 0.175904 0.176363 0.180092 0.182567 0.182801 0.191345 0.199482 0.204260 0.205658 0.210387 0.215054 0.221476 0.223461 0.231768 0.237296 0.240364 0.247589 0.251011 0.254173 0.259230 0.263089 0.267458 0.284542 0.285440 0.288887 0.293605 0.303165 0.309824 0.315973 0.316871 0.318149 0.324104 0.327059 0.333682 0.334513 0.337218 0.347380 0.354049 0.363515 0.369222 0.373706 0.378735 0.386222 0.391946 0.402330 0.404659 0.409929 0.412235 0.417506 0.422250 0.425815 0.428136 0.440447 0.442994 0.455264 0.457372 0.465377 0.468026 0.476671 0.482419 0.489824 0.494754 0.497925 0.508538 0.513753 0.515592 0.524312 0.536266 0.542355 0.551435 0.559573 0.568500 0.585713 0.590501 0.595739 0.605723 0.611385 0.617259 0.624454 0.635560 0.647782 0.657130 0.674292 0.680986 0.685739 0.703991 0.716884 0.726664 0.740080 0.746644 0.756899 0.768163 0.789912 0.830934 0.835158 0.837237 0.850309 0.861074 0.870849 0.886325 0.891490 0.905362 0.912052 0.931780 0.947055 0.948269 0.961557 0.971600 0.989907 0.992172 0.996388 1.029182 1.031330 1.032955 1.041969 1.057982 1.058770 1.069360 1.073482 1.083209 1.104205 1.108405 1.121753 1.145528 1.148905 1.155004 1.167852 1.176311 1.193250 1.212288 1.226889 1.248165 1.263071 1.283229 1.326087 1.367304 1.371140 1.380030 1.392471 1.402204 1.488331 1.491189 1.730101 1.764129 5.871887 5.873087 5.894180 5.905553 5.912501 5.920573 8.784826 8.859440 22.242269 22.369355 22.473266 22.478842 22.488803 22.507434 22.540049 22.565586 22.601850 22.619669 22.630291 22.656151 22.663056 22.667476 22.686207 22.711562 22.766099 31.306913 31.406032 31.473821 31.475933 31.530624 41.505521 41.555346 217.683746 217.770622 137.016888 137.016896 29.115969 29.116597 22.044803 22.047788 22.046331 22.045502 22.048085 15.955415 15.951604 15.955029 15.955044 15.955014 15.957015 15.959016 15.954052 15.954503 15.953392 15.953356 15.956533 15.953541 15.958362 15.955956 15.957972 15.956979 21.398387 21.398402 20.479009 20.478959 20.497672 20.498242 20.497689 20.498353 1.921518 2.393654 2.488672 2.247194 1.910788 1.999807 2.549387 2.108653 2.359252 1.508834 1.714234 1.837057 1.794726 2.021301 1.859534 1.534237 1.655572 1.803160 1.845458 1.688893 1.843564 1.730707 1.667785 1.297891 1.575535 1.522302 1.617652 1.249597 1.537001 1.646703 1.332001 0.977957 1.567703 1.255683 1.214941 1.184660 1.600750 1.399114 1.279998 1.326918 1.464840 1.435481 1.314277 1.315398 1.383583 1.456228 1.471819 1.410439 1.999781 1.581029 1.717987 1.988001 1.300399 1.773355 1.349746 1.757784 1.727679 1.074986 2.334026 2.064541 2.406803 1.957467 2.179371 1.985936 1.819454 2.209158 1.858230 1.568683 1.681267 2.028415 1.994615 1.652001 2.046753 2.782055 2.045443 2.744908 1.716090 2.686970 2.009727 2.164790 1.136075 1.366936 1.630439 1.505773 1.826098 1.311251 1.324551 1.774153 1.454145 1.304493 1.578381 1.199686 1.478623 1.649526 1.454666 1.211064 1.121705 1.048271 1.775392 1.489464 1.291646 1.260104 1.531642 1.333168 1.610964 1.578005 1.157399 1.641370 1.332354 1.484372 1.330216 1.754655 1.964573 1.707124 1.452713 1.415070 1.635832 1.390598 1.713590 1.356224 1.424512 1.522415 1.343144 1.549980 1.693793 1.844092 1.285289 1.295247 1.557285 1.668384 1.943752 1.436226 1.968338 2.386455 1.771948 2.600634 1.639767 1.767537 1.776762 1.819517 1.608914 1.944132 2.138225 2.059287 1.785453 2.349974 2.131566 2.401884 2.714427 2.292344 1.852422 1.718336 1.865958 2.048568 1.945663 2.076699 2.165533 1.924238 1.792706 2.355697 2.490471 1.925690 2.891526 2.412574 2.120343 2.106156 1.740531 2.657464 1.913498 1.886188 2.063604 2.559347 2.055988 2.349326 2.228121 1.951298 2.255644 2.023418 2.016316 2.886901 2.527357 2.779917 2.452044 2.498327 2.524024 2.819774 2.710241 2.756447 2.605855 2.496768 2.435203 2.501966 2.515492 2.402964 2.462313 2.827700 2.823590 2.659198 2.822359 2.562212 2.803662 2.947233 3.072614 2.821507 2.653196 2.886681 2.879367 2.953417 2.897590 3.035010 2.677155 2.925340 3.013608 2.860623 2.526635 2.941721 2.815769 2.570280 2.780369 2.682235 2.872362 2.750653 2.697552 3.026109 2.733497 2.820509 3.245674 2.709623 2.816534 3.431863 3.105220 2.775381 3.651387 3.033610 3.358611 2.863395 2.733731 3.383475 3.432404 3.653043 3.315769 3.313342 2.953014 4.108713 5.302490 5.353877 16.516383 16.516222 16.576614 16.575601 16.515539 16.511967 34.852107 34.896305 57.409543 57.410579 57.415243 57.408848 57.398749 57.410966 57.406823 57.407762 57.405134 57.393779 57.394847 57.390314 57.382055 57.375201 57.400034 57.388556 57.383591 80.110591 80.064845 80.066415 80.054791 80.052765 105.842288 105.841937 561.906715 562.002128 1.994292994218D+03 PT20479.800S 2017-07-20T09:20:14.000+02:00 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 Cl Cl O O N N N N N 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 0.031980 0.031182 -0.250355 -0.168034 -0.052971 -0.034703 -0.105789 -0.123390 -0.017292 -0.356287 -0.389216 -0.406671 -0.522910 -0.314172 0.341852 -0.546048 0.651704 0.176982 -0.356284 -0.356333 0.461262 -0.399963 -0.401273 -0.781906 -0.065411 -0.599554 0.197538 0.201045 0.231652 0.215102 0.220932 0.222903 0.234893 0.228173 0.211659 0.211133 0.278297 0.302324 0.288528 0.251045 0.251386 0.230175 0.259209 0.258184 0.259423 0.00000 -14.09249 -14.07094 -14.05234 -14.04054 -9.99469 -9.98944 -9.98606 -9.98498 -9.97225 -9.96808 -9.95842 -9.95476 -9.94645 -9.93804 -9.93625 -9.92179 -9.91285 -9.90642 -9.90544 -9.90540 -9.90171 -9.19638 -9.19415 -7.02241 -7.02022 -7.00845 -7.00777 -7.00623 -7.00548 -1.07014 -1.02468 -0.97405 -0.89676 -0.84680 -0.82820 -0.80301 -0.80143 -0.76907 -0.75036 -0.73129 -0.71799 -0.69932 -0.68523 -0.68089 -0.65841 -0.63908 -0.61412 -0.59554 -0.56984 -0.56083 -0.55221 -0.53536 -0.53220 -0.49879 -0.49705 -0.48381 -0.47460 -0.46563 -0.45435 -0.44880 -0.44108 -0.41973 -0.41717 -0.41077 -0.40593 -0.40463 -0.40391 -0.40161 -0.39878 -0.38331 -0.37950 -0.37597 -0.36539 -0.35910 -0.35103 -0.34916 -0.34472 -0.33601 -0.32710 -0.32500 -0.32162 -0.31231 -0.30850 -0.30639 -0.30019 -0.29870 -0.29162 -0.28146 -0.27805 -0.27620 -0.26916 -0.25887 -0.25077 -0.24993 -0.23862 -0.23472 -0.22585 -0.22463 -0.09800 -0.08495 -0.06290 -0.05255 -0.04845 -0.00453 -0.00270 0.01340 0.01640 0.04267 0.05452 0.07782 0.07867 0.08274 0.08820 0.08877 0.09490 0.09979 0.10591 0.10838 0.11653 0.12359 0.12944 0.13464 0.13776 0.13981 0.14636 0.14674 0.14762 0.15470 0.15600 0.16116 0.16178 0.17590 0.17636 0.18009 0.18257 0.18280 0.19135 0.19948 0.20426 0.20566 0.21039 0.21505 0.22148 0.22346 0.23177 0.23730 0.24036 0.24759 0.25101 0.25417 0.25923 0.26309 0.26746 0.28454 0.28544 0.28889 0.29360 0.30317 0.30982 0.31597 0.31687 0.31815 0.32410 0.32706 0.33368 0.33451 0.33722 0.34738 0.35405 0.36351 0.36922 0.37371 0.37873 0.38622 0.39195 0.40233 0.40466 0.40993 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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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74384 1.22401 0.97480 1.00996 1.09193 0.92450 1.79862 1.78624 1.80243 0.22745 0.22860 0.22771 0.87273 0.71348 0.91517 0.86800 0.64006 0.96804 0.74384 1.22401 0.97481 1.00992 1.09155 0.92578 1.79855 1.78658 1.80218 0.22744 0.22857 0.22772 0.87181 0.71775 0.91195 0.86710 0.64757 0.96336 1.13233 0.85939 0.94200 0.91526 0.95212 1.37784 1.10030 0.16286 0.45447 0.36195 1.13263 0.85894 0.97786 0.91880 1.01786 1.17675 1.14672 0.28215 0.36098 0.35311 1.16043 0.82956 0.94647 0.84087 0.70639 1.01890 0.97899 0.07654 0.22535 0.28639 1.16004 0.82991 0.90788 0.84430 0.81859 1.11170 0.89838 -0.03938 0.24657 0.27296 1.15950 0.83072 0.86678 0.66883 0.96280 0.93454 1.09244 0.10175 0.11666 0.38020 1.16006 0.82988 0.91492 0.81197 0.84753 1.11535 0.86800 0.02207 0.29116 0.27956 1.16042 0.82958 0.94627 0.85529 1.01060 0.83045 0.87979 0.16370 0.07964 0.27155 1.17429 0.81426 0.72265 0.62246 0.85671 0.91926 0.88014 0.05152 0.17666 0.13395 1.17430 0.81424 0.72523 0.62461 0.84350 0.93306 0.87683 0.04399 0.22728 0.11860 1.17426 0.81422 0.72521 0.61870 0.84563 0.93891 0.88745 0.04050 0.21747 0.13080 1.17423 0.81418 0.72245 0.66512 0.84940 0.94230 0.89704 0.07075 0.22734 0.15584 1.17448 0.81407 0.74730 0.64052 0.80613 0.96980 0.78671 0.05428 0.20300 0.10230 1.17452 0.81389 0.78164 0.33725 0.93947 0.78493 0.78044 -0.09151 0.01839 0.08316 1.17427 0.81415 0.74337 0.54912 0.87465 0.91481 0.87199 0.08228 0.25476 0.24942 1.17437 0.81394 0.76574 0.25696 0.80301 0.91985 0.82728 -0.00746 -0.27673 0.16823 1.17445 0.81406 0.78008 0.32333 0.91172 0.83155 0.81432 -0.03519 0.04020 0.13876 1.17446 0.81385 0.73961 0.73344 0.91252 0.79082 0.84201 0.04431 -0.04351 0.26052 1.17446 0.81385 0.74002 0.72729 0.91054 0.79212 0.84232 0.04806 -0.04095 0.25787 1.17431 0.81395 0.75611 0.41683 0.88788 0.92772 0.80748 -0.09376 -0.32712 0.20659 1.17434 0.81398 0.74982 0.56411 0.90316 0.95112 0.77238 0.07065 0.17707 0.20632 1.17433 0.81398 0.74882 0.56040 0.90193 0.94866 0.77752 0.08152 0.16871 0.21129 1.17417 0.81436 0.72399 0.71831 0.86992 0.93415 0.93764 0.15905 0.22220 0.21549 1.17439 0.81386 0.78330 0.39132 0.93183 0.81379 0.83080 -0.07872 0.15389 0.22653 1.17422 0.81446 0.74178 0.69334 0.81560 0.91660 0.97314 0.11330 0.15124 0.19384 0.51357 0.29411 0.51301 0.29243 0.51201 0.25354 0.51298 0.27528 0.51117 0.26768 0.51082 0.26609 0.50792 0.26397 0.51097 0.25870 0.51417 0.26771 0.51468 0.26875 0.51011 0.22238 0.50536 0.19320 0.50729 0.20319 0.50655 0.25824 0.50603 0.24221 0.50656 0.25779 0.50538 0.23287 0.50704 0.23494 0.50695 0.23423 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 Cl Cl O O N N N N N 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 -0.017569 -0.020478 -0.258508 -0.225805 -0.069889 -0.050967 -0.114211 -0.140503 -0.027287 -0.351900 -0.381637 -0.393155 -0.518654 -0.298585 0.377823 -0.528817 0.554818 0.206710 -0.268046 -0.265568 0.430023 -0.382932 -0.387157 -0.769280 -0.040997 -0.587539 0.192319 0.194557 0.234445 0.211746 0.221142 0.223090 0.228109 0.230334 0.218113 0.216572 0.267515 0.301437 0.289518 0.235206 0.251757 0.235648 0.261753 0.258027 0.258821 0.00000 9.58500449e-01 -1.44441358e-02 -1.57695438e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4363 -0.0367 -4.0082 4.6907 -125.6616 -172.7692 -168.7094 -50.6213 10.1100 3.2923 30.0518 -17.0558 -12.9960 -50.6213 10.1100 3.2923 337.7646 -12.9809 -46.0167 -17.3370 -7.4821 -152.4556 -0.8788 -3.6903 -20.1776 6.8857 -26203.4090 -1930.2968 -550.7829 -3852.1127 504.3269 54.3878 22.1634 183.4962 19.4278 -6008.9918 -5596.0360 -411.1713 275.5144 96.6019 5.3110 0 -2001.8615747 4.199E-9 1.194E-5 22.3427728,-12.6805387,-9.6622341,-37.635705,7.5165119,2.4477591 C01 [X(C17H19Cl2N5O2)] 0.9585004 -0.0144441 -1.5769544 @ -0.000003281 0.000003322 -0.000020372 0.000000524 0.000012171 0.000015768 0.000026149 0.000014307 -0.000053775 -0.000003254 -0.000022406 0.000018874 -0.000000035 0.000013822 -0.000000222 0.000003437 -0.000006391 -0.000002420 0.000002758 0.000004346 0.000009428 -0.000005292 0.000019148 -0.000004624 -0.000004930 -0.000015864 -0.000017634 -0.000002913 -0.000001544 -0.000001342 0.000006779 -0.000002904 0.000010124 0.000000268 -0.000002758 -0.000002108 -0.000002907 -0.000014928 0.000000083 0.000014541 -0.000000368 0.000043752 0.000000123 0.000031261 -0.000020833 0.000018357 -0.000002116 -0.000000820 -0.000053321 0.000007967 0.000024981 -0.000009628 -0.000016027 0.000023120 0.000011973 0.000008774 -0.000015648 0.000008185 -0.000011280 0.000007430 0.000003406 0.000002087 -0.000003045 -0.000001327 0.000002329 -0.000008037 -0.000000731 0.000006135 0.000006988 0.000000793 0.000003676 -0.000010084 0.000001641 0.000000784 -0.000001243 0.000000792 -0.000001130 0.000007684 0.000001001 -0.000010189 -0.000003858 -0.000000388 -0.000007741 0.000007112 0.000000161 0.000005049 0.000005624 -0.000001030 0.000004862 -0.000008321 0.000000067 0.000008064 -0.000006313 0.000000994 0.000007484 0.000004403 0.000000662 -0.000010306 0.000008677 -0.000001425 -0.000012636 -0.000001400 0.000001371 -0.000002719 -0.000001998 -0.000002962 -0.000002400 -0.000007623 -0.000010068 -0.000015422 -0.000017104 -0.000000357 0.000002661 -0.000016868 0.000000552 0.000002442 0.000012434 -0.000000650 -0.000004118 -0.000002051 0.000000435 0.000008021 0.000003810 0.000000067 0.000005167 -0.000006028 -0.000003600 -0.000002191 0.000002722 0.000001352 -0.000010152 0.000010308 0.000001711 0.000001711 0.000010451 377.1201999999997 AuxInfo=1/0/N:24,26,10,11,12,13,14,16,22,23,18,21,15,19,20,17,25,1,2,8,6,5,9,7,3,4/E:(9,10)(14,15)(18,19)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2,23.2/rA:45ClClOON2N2NN2N2CCCCCC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;;s7s8;;s10;s10;s11;s3s12;s4s13;s15;s3;s5s16;s1s17;s2s17;;s19s21;s20s21;s18;s6s8s21;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s22;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000147117 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H19Cl2N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 377.1201999999997 0 1 AuxInfo=1/0/N:24,26,10,11,12,13,14,16,22,23,18,21,15,19,20,17,25,1,2,8,6,5,9,7,3,4/E:(9,10)(14,15)(18,19)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2,23.2/rA:45ClClOON2N2NN2N2CCCCCC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;;s7s8;;s10;s10;s11;s3s12;s4s13;s15;s3;s5s16;s1s17;s2s17;;s19s21;s20s21;s18;s6s8s21;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s22;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13776.inp" -scrdir="/scratch/" chk=000147117-Freq.chk nprocshared=8 mem=21GB #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 000147117 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 35 35 16 16 14 14 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000068 0.000017 0.072258 0.024882 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.085740e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2303.2049071212 314 724 314 103 103 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 45 45 45 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 0 377.1201999999997 AuxInfo=1/0/N:24,26,10,11,12,13,14,16,22,23,18,21,15,19,20,17,25,1,2,8,6,5,9,7,3,4/E:(9,10)(14,15)(18,19)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2,23.2/rA:45ClClOON2N2NN2N2CCCCCC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;;s7s8;;s10;s10;s11;s3s12;s4s13;s15;s3;s5s16;s1s17;s2s17;;s19s21;s20s21;s18;s6s8s21;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s22;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.565645 0.000000 3.034713 3.054072 0.000000 9.787283 9.052858 7.853471 0.000000 10.999887 10.444946 9.178064 1.475125 0.000000 6.551088 5.516885 6.590238 14.095495 15.508754 0.000000 7.343522 6.880327 7.776958 15.358979 16.769399 1.368027 0.000000 5.487613 6.575209 6.583680 14.291421 15.660111 2.299943 2.181425 0.000000 6.840364 7.466714 7.819950 15.508202 16.893913 2.316980 1.397213 1.352914 0.000000 5.635172 5.527605 3.827452 4.491239 5.882644 9.889574 11.084149 9.912576 11.138630 0.000000 6.747825 6.695873 4.990486 3.082312 4.406105 11.304139 12.513474 11.312874 12.559575 1.544196 0.000000 4.534775 4.511442 2.426290 5.494064 6.830781 8.832005 10.035907 8.833446 10.080123 1.546120 2.565003 0.000000 7.960059 7.855207 6.349808 2.468438 3.737047 12.419847 13.615998 12.444604 13.669870 2.569182 1.553984 3.949767 0.000000 3.671157 3.562827 1.497752 6.867367 8.252723 7.406676 8.595235 7.427714 8.651070 2.546330 3.922997 1.527483 5.115508 0.000000 9.144205 9.049009 7.540794 1.403166 2.336916 13.780919 14.992227 13.802596 15.044116 3.913858 2.550730 5.115163 1.499090 6.427094 0.000000 9.970708 10.351532 8.650984 2.267921 2.322048 14.948086 16.126378 14.836185 16.102869 5.065524 3.713230 6.240491 2.660768 7.557482 1.384540 0.000000 2.785626 2.789048 1.392507 9.161136 10.514723 5.224292 6.391252 5.223653 6.439961 4.982769 6.271549 3.720563 7.547942 2.449522 8.812061 9.925711 0.000000 11.047011 11.094876 9.546701 2.238421 1.355260 15.927791 17.143225 15.908206 17.171407 6.097501 4.629864 7.150752 3.750929 8.551729 2.259574 1.443646 10.870629 0.000000 1.814420 4.094560 2.451891 10.107393 11.425447 4.940242 5.898916 4.342694 5.657427 5.816198 7.104544 4.616483 8.345026 3.371945 9.619354 10.626175 1.420775 11.651912 0.000000 4.091660 1.816322 2.460367 9.802830 11.194543 4.357243 5.651489 4.955908 5.992034 5.767255 7.080067 4.603641 8.297986 3.316813 9.576959 10.780107 1.420855 11.669012 2.418054 0.000000 4.102800 4.103622 4.247253 11.942708 13.325020 2.510035 3.556534 2.524306 3.623308 7.662334 9.045611 6.532657 10.223412 5.131307 11.558296 12.668275 2.856793 13.668277 2.432234 2.432335 0.000000 2.781661 4.629148 3.744027 11.452294 12.790611 3.774590 4.591234 2.940456 4.261556 7.112977 8.453468 5.964985 9.650178 4.633623 10.960703 11.976933 2.475548 13.022992 1.402708 2.812855 1.418411 0.000000 4.627087 2.781502 3.749479 11.178995 12.580541 2.956065 4.263358 3.800658 4.703851 7.071045 8.431560 5.954108 9.607491 4.591820 10.921754 12.114845 2.475330 13.037626 2.812672 1.402416 1.418695 2.458367 0.000000 12.296321 12.563324 10.935807 3.681474 2.468057 17.369106 18.572228 17.283554 18.562559 7.543246 6.069926 8.560712 5.200073 9.977560 3.731086 2.656173 12.270711 1.503613 13.002800 13.110761 15.077219 14.382670 14.481109 0.000000 5.269156 5.278869 5.711645 13.382761 14.774101 1.373810 2.128727 1.398974 2.215979 9.079463 10.486061 7.987339 11.630080 6.564827 12.986007 14.092657 4.321535 15.112006 3.771170 3.777135 1.464766 2.491729 2.501129 16.523252 0.000000 8.797719 7.860763 9.080549 16.551808 17.974770 2.493733 1.461600 3.586704 2.507826 12.336635 13.771801 11.316329 14.848294 9.874761 16.229911 17.396650 7.708946 18.394403 7.315668 6.837009 4.927153 6.034969 5.434759 19.840676 3.551049 0.000000 5.379911 6.084187 4.147578 5.059950 6.382902 9.943613 11.064688 9.773882 11.014167 1.110230 2.181127 2.186452 2.792752 2.783444 4.203686 5.169547 5.155231 6.375676 5.760873 6.053222 7.683554 7.016376 7.260716 7.761083 9.056722 12.349034 0.000000 6.228920 5.209250 4.139834 4.618359 6.079074 9.754530 10.983695 9.997715 11.156979 1.109974 2.178146 2.185309 2.793378 2.780809 4.182304 5.439834 5.155282 6.415513 6.124743 5.691505 7.692667 7.327530 6.961764 7.902617 9.070118 12.161489 1.779120 0.000000 7.220317 6.490035 5.108626 2.755448 4.096189 11.427150 12.685257 11.601552 12.822189 2.183909 1.106349 2.803904 2.181151 4.221264 2.770084 4.027337 6.430841 4.631522 7.410169 7.108117 9.237293 8.755028 8.495862 6.080268 10.687851 13.902269 3.098149 2.531954 0.000000 6.498186 7.206722 5.108982 3.443699 4.533486 11.586417 12.753184 11.406865 12.695971 2.183912 1.107692 2.798579 2.185963 4.220008 2.805114 3.657548 6.426310 4.577015 7.108543 7.396837 9.226615 8.493126 8.739070 5.895885 10.673825 14.064511 2.540439 3.096473 1.776787 0.000000 4.126080 5.221696 2.633705 5.727044 6.937433 9.164586 10.306796 8.925892 10.222289 2.190057 2.811490 1.106382 4.255842 2.155628 5.267939 6.229447 3.948217 7.140286 4.593587 5.052795 6.753877 5.992678 6.356891 8.462278 8.205255 11.644923 2.545596 3.104402 3.148277 2.589771 0.000000 5.187432 4.172600 2.625687 5.338268 6.656433 8.961951 10.222630 9.173335 10.378846 2.188234 2.806981 1.106440 4.253322 2.154530 5.248038 6.452693 3.951829 7.173206 5.045605 4.616625 6.767315 6.357227 6.016281 8.589661 8.222992 11.448604 3.104044 2.541958 2.591189 3.135590 1.779197 0.000000 8.356320 7.610676 6.514711 2.739437 4.084912 12.277432 13.497746 12.474432 13.646579 2.771188 2.179910 4.217036 1.108379 5.204442 2.139060 3.348907 7.631250 4.287810 8.528228 8.215158 10.210902 9.773130 9.495004 5.746848 11.586457 14.667035 3.083972 2.534446 2.538654 3.093501 4.769045 4.430398 0.000000 7.793335 8.282317 6.564754 3.379573 4.459511 12.490832 13.627870 12.358465 13.594207 2.822314 2.191934 4.256324 1.105689 5.260441 2.124865 2.822686 7.683571 4.157519 8.325361 8.523845 10.263813 9.600167 9.774084 5.477869 11.637973 14.887808 2.590588 3.154347 3.097007 2.529374 4.454314 4.801241 1.779778 0.000000 4.501727 2.987175 2.129578 6.998065 8.440000 7.168745 8.410527 7.489359 8.622452 2.827075 4.259078 2.192859 5.286571 1.108078 6.646089 7.866026 2.725762 8.831049 3.832269 3.118339 5.119559 4.906072 4.360111 10.301461 6.496467 9.600449 3.163099 2.604911 4.450180 4.796870 3.093271 2.521116 5.139344 5.503066 0.000000 3.184064 4.346277 2.127575 7.311732 8.674403 7.415794 8.505464 7.169073 8.420813 2.838072 4.269690 2.194192 5.299325 1.108355 6.671423 7.690196 2.708004 8.812100 3.189625 3.733619 5.091088 4.403447 4.817099 10.201645 6.463895 9.829268 2.619978 3.175703 4.807035 4.458828 2.517763 3.093169 5.450657 5.210049 1.810118 0.000000 9.967768 10.838039 8.952888 3.322890 3.362482 15.173012 16.301852 14.920582 16.198774 5.381964 4.184767 6.589875 3.100334 7.822317 2.217447 1.087366 10.179993 2.268959 10.756965 11.113249 12.859278 12.087024 12.409140 3.049269 14.259938 17.599323 5.261653 5.832545 4.720187 3.998761 6.493747 6.961545 3.849242 2.853589 8.193105 7.802695 0.000000 2.924270 5.722310 4.628256 12.214065 13.524081 4.076565 4.588932 2.586780 3.933818 7.853949 9.172007 6.746275 10.341449 5.464365 11.644236 12.588087 3.466230 13.675857 2.179127 3.906028 2.178423 1.093194 3.446586 14.997068 2.703425 6.048593 7.647234 8.143413 9.548437 9.126110 6.655469 7.223051 10.525396 10.204773 5.827094 5.082589 12.621891 0.000000 5.720269 2.915831 4.632462 11.752758 13.165884 2.629507 3.997425 4.122249 4.748477 7.782662 9.131821 6.725075 10.266640 5.398077 11.574754 12.814887 3.463527 13.695671 3.905852 2.174971 2.182535 3.448983 1.093182 15.158824 2.724909 4.947485 8.037078 7.550525 9.120120 9.523567 7.224429 6.681887 10.060843 10.488853 4.997180 5.705120 13.158935 4.349299 0.000000 12.885515 13.183942 11.587169 4.295649 3.203150 17.925065 19.115661 17.829677 19.099853 8.040144 6.643232 9.181194 5.571716 10.535361 4.174616 2.999482 12.888179 2.160872 13.598579 13.719416 15.653117 14.959241 15.069929 1.104931 17.083103 20.376714 8.159032 8.332400 6.754949 6.542745 9.132223 9.284571 6.022336 5.711585 10.812926 10.689368 3.150244 15.558479 15.741564 0.000000 12.972825 12.928011 11.449377 3.980475 2.552196 17.893933 19.126429 17.900140 19.168751 8.159504 6.651866 9.103171 5.878050 10.553627 4.379120 3.526459 12.805154 2.149893 13.606872 13.586173 15.635235 14.993063 14.973247 1.102054 17.090325 20.371708 8.494443 8.467512 6.490466 6.524939 9.035511 9.007711 6.340401 6.302758 10.840743 10.871520 4.080071 15.648668 15.609994 1.790927 0.000000 12.139650 12.846949 10.999769 4.294275 3.200085 17.502534 18.673585 17.285702 18.589442 7.761973 6.290085 8.680991 5.571276 10.112666 4.175934 3.002340 12.339987 2.160943 12.980295 13.270570 15.147018 14.367667 14.634040 1.104991 16.592532 19.980246 7.914015 8.259647 6.376580 5.921879 8.441844 8.764330 6.278972 5.743176 10.547074 10.283198 3.155385 14.922536 15.368742 1.784031 1.790876 0.000000 9.278503 8.840550 9.852632 17.410757 18.828315 3.359020 2.076173 3.844434 2.548082 13.128717 14.571949 12.106192 15.646704 10.655660 17.037453 18.169967 8.466472 19.200883 7.926361 7.706383 5.624907 6.580281 6.309315 20.632723 4.177611 1.099294 13.080981 12.999957 14.748975 14.818488 12.375488 12.292567 15.501563 15.635265 10.443087 10.533721 18.327569 6.420147 5.926277 21.161322 21.192804 20.736635 0.000000 9.185236 7.861549 9.285286 16.517149 17.961552 2.819657 2.110584 4.183656 3.220397 12.328150 13.792108 11.410327 14.787595 9.943032 16.193889 17.380762 7.931955 18.390506 7.646157 6.975327 5.250584 6.426855 5.597254 19.855021 3.977605 1.101751 12.331356 12.062834 13.929464 14.161362 11.828766 11.551030 14.530792 14.822058 9.560460 9.892860 17.587783 6.528503 5.004833 20.348481 20.389483 20.047426 1.802680 0.000000 9.188635 7.848730 9.261915 16.727552 18.135340 2.814653 2.110234 4.185854 3.224594 12.628543 14.017304 11.539739 15.149097 10.152961 16.491472 17.688094 7.926989 18.622553 7.646059 6.968710 5.248116 6.427277 5.590584 20.070586 3.975621 1.101660 12.731190 12.447138 14.064849 14.313853 11.872906 11.570766 14.964277 15.262868 9.868877 10.218120 17.948922 6.531501 4.993992 20.648908 20.550866 20.219203 1.802781 1.797018 0.000000 C17H19Cl2N5O2 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 0 377.1201999999997 AuxInfo=1/0/N:24,26,10,11,12,13,14,16,22,23,18,21,15,19,20,17,25,1,2,8,6,5,9,7,3,4/E:(9,10)(14,15)(18,19)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2,23.2/rA:45ClClOON2N2NN2N2CCCCCC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;;s7s8;;s10;s10;s11;s3s12;s4s13;s15;s3;s5s16;s1s17;s2s17;;s19s21;s20s21;s18;s6s8s21;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s22;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5605244 0.0392491 0.0374091 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= 20503 NPrTT= 102979 LenC2= 13376 LenP2D= 40290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.16D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 269 269 269 269 269 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2001.44462092568 -2001.39415177516 0.050469150522 -2001.69437696158 -0.300225186424 -2001.74200906661 -0.047632105024 -2001.84990969046 -0.107900623848 -2001.85773388498 -0.007824194521 -2001.86081360882 -0.003079723848 -2001.86136988037 -0.000556271542 -2001.86142438256 -0.000054502196 -2001.86155268533 -0.000128302764 -2001.86155032712 0.000002358210 -2001.86155342560 -0.000003098479 -2001.86155336882 0.000000056779 -2001.86155345264 -0.000000083820 -2001.86155345695 -0.000000004317 -2001.86155345780 -0.000000000850 -2001.86155345782 -0.000000000016 -2001.86155345785 -0.000000000033 -2001.86155346 18 1.994293049998e+03 -9.313239462904e+03 3.013879952327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1238870360. IVT= 319340 IEndB= 319340 NGot= 2818572288 MDV= 1595329709 LenX= 1595329709 LenY= 1595230672 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1238564717. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 6.52D+02 1.10D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 2.48D+02 2.72D+00. 135 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 1.29D+00 1.01D-01. 135 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 1.87D-03 3.49D-03. 104 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 5.77D-07 5.33D-05. 17 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 5.51D-11 7.20D-07. 2 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 9.26D-15 6.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 663 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.501 15.622 234.886 -29.533 6.208 140.973 598.079 28.871 512.142 -64.942 26.993 241.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3502.400S 2017-07-20T09:27:44.000+02:00 -100.71755 -100.71532 -18.83420 -18.79244 -14.13513 -14.09249 -14.07094 -14.05234 -14.04054 -9.99469 -9.98944 -9.98606 -9.98498 -9.97225 -9.96808 -9.95842 -9.95476 -9.94645 -9.93805 -9.93625 -9.92179 -9.91285 -9.90642 -9.90544 -9.90540 -9.90171 -9.19639 -9.19414 -7.02242 -7.02021 -7.00845 -7.00777 -7.00623 -7.00547 -1.07014 -1.02467 -0.97405 -0.89676 -0.84680 -0.82820 -0.80301 -0.80143 -0.76907 -0.75036 -0.73129 -0.71799 -0.69932 -0.68523 -0.68089 -0.65841 -0.63908 -0.61412 -0.59554 -0.56984 -0.56083 -0.55221 -0.53536 -0.53220 -0.49879 -0.49705 -0.48381 -0.47460 -0.46563 -0.45435 -0.44880 -0.44108 -0.41973 -0.41717 -0.41077 -0.40593 -0.40463 -0.40391 -0.40161 -0.39878 -0.38331 -0.37950 -0.37597 -0.36539 -0.35910 -0.35103 -0.34916 -0.34472 -0.33601 -0.32710 -0.32500 -0.32162 -0.31231 -0.30850 -0.30639 -0.30019 -0.29870 -0.29162 -0.28146 -0.27805 -0.27620 -0.26916 -0.25887 -0.25076 -0.24993 -0.23862 -0.23472 -0.22585 -0.22463 -0.09800 -0.08495 -0.06290 -0.05255 -0.04845 -0.00453 -0.00270 0.01340 0.01640 0.04267 0.05452 0.07782 0.07867 0.08274 0.08820 0.08877 0.09490 0.09980 0.10591 0.10838 0.11653 0.12359 0.12944 0.13464 0.13776 0.13980 0.14637 0.14674 0.14763 0.15469 0.15599 0.16116 0.16178 0.17590 0.17636 0.18009 0.18257 0.18280 0.19134 0.19948 0.20426 0.20566 0.21039 0.21505 0.22148 0.22346 0.23177 0.23729 0.24036 0.24759 0.25101 0.25417 0.25923 0.26309 0.26746 0.28454 0.28544 0.28889 0.29361 0.30316 0.30983 0.31598 0.31687 0.31815 0.32411 0.32706 0.33368 0.33451 0.33722 0.34738 0.35405 0.36352 0.36922 0.37370 0.37873 0.38622 0.39195 0.40233 0.40466 0.40993 0.41224 0.41750 0.42225 0.42581 0.42814 0.44045 0.44300 0.45526 0.45737 0.46538 0.46802 0.47667 0.48242 0.48982 0.49475 0.49792 0.50854 0.51375 0.51558 0.52431 0.53626 0.54235 0.55144 0.55957 0.56850 0.58571 0.59050 0.59574 0.60572 0.61138 0.61726 0.62445 0.63556 0.64778 0.65713 0.67429 0.68099 0.68574 0.70399 0.71689 0.72667 0.74008 0.74664 0.75690 0.76817 0.78991 0.83093 0.83516 0.83724 0.85031 0.86107 0.87085 0.88632 0.89149 0.90536 0.91205 0.93178 0.94705 0.94826 0.96156 0.97160 0.98991 0.99217 0.99639 1.02918 1.03133 1.03295 1.04196 1.05798 1.05876 1.06936 1.07348 1.08321 1.10420 1.10840 1.12175 1.14553 1.14890 1.15500 1.16785 1.17630 1.19325 1.21229 1.22689 1.24816 1.26307 1.28323 1.32610 1.36730 1.37114 1.38003 1.39247 1.40220 1.48833 1.49119 1.73010 1.76413 5.87188 5.87309 5.89418 5.90555 5.91250 5.92058 8.78483 8.85944 22.24227 22.36936 22.47327 22.47884 22.48880 22.50744 22.54005 22.56559 22.60185 22.61967 22.63029 22.65615 22.66306 22.66748 22.68621 22.71156 22.76610 31.30691 31.40603 31.47382 31.47593 31.53063 41.50552 41.55535 217.68375 217.77062 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 Cl Cl O O N N N N N 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 -0.017573 -0.020475 -0.258522 -0.225804 -0.069896 -0.050962 -0.114211 -0.140516 -0.027287 -0.351893 -0.381634 -0.393154 -0.518632 -0.298554 0.377808 -0.528830 0.554834 0.206739 -0.268034 -0.265604 0.430008 -0.382955 -0.387104 -0.769280 -0.040994 -0.587533 0.192318 0.194554 0.234445 0.211743 0.221138 0.223090 0.228104 0.230329 0.218104 0.216567 0.267512 0.301440 0.289508 0.235205 0.251758 0.235649 0.261750 0.258025 0.258820 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 Cl Cl O O N N N N N C C C C C C C C C C C C C C C C C -0.017573 -0.020475 -0.258522 -0.225804 -0.069896 -0.050962 -0.114211 -0.140516 -0.027287 0.034979 0.064554 0.051074 -0.060200 0.136118 0.377808 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