Gaussian 09 GINC-KIMIK2103 CBGUSER 000160876 EM64L-G09RevD.01 5-Sep-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 318.2182999999998 1 1 AuxInfo=1/0/N:25,24,18,22,8,6,14,16,15,12,23,13,10,9,11,7,21,20,19,17,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43OOOONCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;;s5s11;s11;s7s13;s9;s10;s1s11;s13;s3s15;s4s16s19;s2s17;s18s21;s1s2;s3;s4;s6;s6;s8;s8;s12;s14;s15;s16;s18;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31515.inp" -scrdir="/scratch/" chk=000160876.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 000160876 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 13 13 14 15 15 16 16 17 18 18 19 21 22 23 23 24 24 24 25 25 25 17 23 21 23 19 24 20 25 6 7 12 8 26 27 9 14 10 28 29 10 15 16 12 13 17 30 14 18 31 19 32 20 33 21 22 34 20 22 35 36 37 38 39 40 41 42 43 1.3641 1.4409 1.3609 1.4405 1.3629 1.4259 1.3616 1.4266 1.4852 1.365 1.3529 1.5167 1.0948 1.0969 1.4758 1.4063 1.5019 1.0965 1.0956 1.4101 1.4066 1.4021 1.3968 1.4052 1.3934 1.0847 1.3985 1.4163 1.0879 1.3984 1.0878 1.3909 1.0875 1.3764 1.3972 1.0886 1.3902 1.3775 1.0842 1.0961 1.096 1.0934 1.0947 1.0946 1.0933 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 17 21 19 20 6 6 7 5 5 5 8 8 26 5 5 9 6 6 6 10 10 28 7 7 10 8 8 9 12 12 13 5 5 11 11 11 14 7 7 13 9 9 19 10 10 20 1 1 11 13 13 22 3 3 15 4 4 16 2 2 17 18 18 21 1 1 1 2 2 36 3 3 3 38 38 39 4 4 4 41 41 42 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 23 24 25 7 12 12 8 26 27 26 27 27 9 14 14 10 28 29 28 29 29 10 15 15 9 16 16 13 17 17 11 30 30 14 18 18 13 31 31 19 32 32 20 33 33 11 21 21 22 34 34 15 20 20 16 19 19 17 22 22 21 35 35 2 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 101.3147 101.0153 117.0062 117.0499 121.1715 117.6847 121.0893 109.8136 109.2925 106.1412 109.9165 112.5665 109.0064 116.7323 118.9665 124.2801 108.7203 110.8231 109.2575 108.921 110.9548 108.1686 119.989 122.5835 117.4252 118.6053 120.296 121.084 118.9662 123.4678 117.5661 121.6187 116.3033 122.0773 118.3506 119.7304 121.919 120.9989 120.2397 118.7557 121.3745 120.6976 117.9255 120.2049 120.0266 119.7679 126.2386 111.8121 121.9493 121.2883 120.0937 118.6179 119.2998 120.4998 120.2003 119.5984 120.716 119.6853 112.5995 125.6375 121.763 117.7026 120.7693 121.5281 113.2583 108.6901 108.684 108.7128 108.7029 108.7051 108.258 110.5052 110.6409 108.6485 108.6377 110.0863 108.2533 110.486 110.6166 108.6669 108.6568 110.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 D111 D112 D113 23 23 17 17 17 23 23 21 21 21 24 24 19 19 19 25 25 20 20 20 7 7 7 12 12 12 6 6 12 12 6 6 7 7 5 5 5 26 26 26 27 27 27 5 5 14 14 5 5 9 9 6 6 28 28 29 29 7 7 15 15 7 7 10 10 8 8 9 9 13 13 17 17 12 12 17 17 12 12 13 13 11 11 18 18 11 11 14 14 9 9 32 32 10 10 33 33 1 1 11 11 13 13 34 34 3 3 15 15 2 2 17 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 17 17 23 23 23 21 21 23 23 23 19 19 24 24 24 20 20 25 25 25 6 6 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 11 21 2 36 37 17 22 1 36 37 15 20 38 39 40 16 19 41 42 43 8 26 27 8 26 27 9 14 9 14 11 30 11 30 10 28 29 10 28 29 10 28 29 10 15 10 15 13 31 13 31 9 16 9 16 9 16 8 16 8 16 19 32 19 32 20 33 20 33 5 30 5 30 14 18 14 18 1 21 1 21 7 31 7 31 22 34 22 34 3 20 3 20 4 19 4 19 2 22 2 22 21 35 21 35 4 16 4 16 18 35 18 35 179.9781 -0.0844 0.0743 -120.859 120.9909 -0.0196 179.9644 -0.0355 120.885 -120.9414 -90.156 89.995 -179.7122 61.4147 -60.773 -90.2024 90.002 -179.6784 61.4402 -60.7331 -41.3746 -162.0217 80.5577 141.2819 20.6348 -96.7858 3.1164 -178.4812 -179.6306 -1.2282 178.2957 -1.4033 0.9499 -178.749 55.4744 -64.2077 176.698 175.7435 56.0614 -63.0329 -62.5422 177.7757 58.6814 19.6525 -160.9091 -158.6559 20.7825 0.8206 -178.3019 179.0938 -0.0287 -36.5382 144.8409 84.3218 -94.2991 -156.7153 24.6638 -1.0692 177.5404 179.4639 -1.9265 -178.3477 2.2297 1.1043 -178.3182 -179.8905 -0.1728 1.5232 -178.759 -0.2263 179.4552 179.7736 -0.5449 -0.1725 179.8279 179.8276 -0.172 0.0222 -179.9094 -179.9779 0.0904 -0.1278 179.0075 179.8717 -0.993 0.1442 -179.9471 -179.8553 0.0533 -179.713 0.1364 -0.275 179.5745 179.9773 -0.2249 0.2588 -179.9434 0.0715 -179.9131 -179.9879 0.0275 -0.026 179.9358 -179.936 0.0258 -0.9508 179.2538 179.2016 -0.5939 179.9575 -0.004 -0.0599 179.9786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 258 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 14196 LenP2D= 44654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.31D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00591 0.00915 0.01170 0.01288 0.01349 0.01405 0.01603 0.01752 0.01776 0.01908 0.01974 0.01983 0.02015 0.02030 0.02054 0.02065 0.02093 0.02104 0.02138 0.02153 0.02163 0.02185 0.02225 0.02242 0.02288 0.02301 0.02306 0.02322 0.03913 0.04732 0.05631 0.06043 0.06282 0.07684 0.08583 0.08894 0.09183 0.09694 0.10204 0.10327 0.10767 0.10919 0.11467 0.11488 0.11755 0.14626 0.15830 0.15943 0.15966 0.15998 0.16001 0.16003 0.16025 0.16048 0.16094 0.16175 0.16542 0.19590 0.21701 0.22230 0.22543 0.22978 0.23469 0.23781 0.24088 0.24270 0.24579 0.24907 0.24960 0.24979 0.25008 0.25012 0.25374 0.27259 0.29264 0.30877 0.31689 0.32807 0.34039 0.34056 0.34122 0.34130 0.34188 0.34255 0.34267 0.34280 0.34338 0.34410 0.34429 0.34582 0.34952 0.34988 0.35091 0.35180 0.35204 0.35445 0.35527 0.36316 0.37435 0.39101 0.39677 0.40755 0.41536 0.41620 0.41903 0.42242 0.44090 0.44359 0.45025 0.45622 0.45736 0.46294 0.46438 0.47493 0.48332 0.49419 0.49983 0.50229 0.51320 0.52995 0.53856 0.56779 RFO step: Lambda=-4.82647204D-08. 1 2 3 0.00081895 0.00000113 0.00000000 0.00000098 0.00000005 0.00000005 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 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.64589 2.84641 2.65131 2.82103 2.65664 2.81418 2.63127 2.81821 2.84420 2.67842 2.56875 2.89852 2.08172 2.08994 2.78291 2.65281 2.86909 2.09401 2.08493 2.70136 2.68568 2.65453 2.66338 2.76561 2.67551 2.06488 2.68818 2.70432 2.06415 2.65525 2.06766 2.67454 2.06874 2.64003 2.65626 2.06725 2.70998 2.67256 2.06501 2.08082 2.08075 2.07723 2.08832 2.08716 2.07654 2.08687 2.08308 1.83621 1.84908 2.00927 2.05642 2.06767 2.07951 2.13505 1.92573 1.88162 1.87398 1.95368 1.92456 1.90198 2.06375 2.04731 2.17198 1.90772 1.91942 1.89644 1.93542 1.93771 1.86648 2.09590 2.11127 2.07494 2.06266 2.13023 2.09026 2.07431 2.16497 2.04391 2.12097 2.04601 2.11619 2.04234 2.09279 2.14798 2.14628 2.06417 2.07249 2.11815 2.13206 2.03294 2.11827 2.11209 2.05248 2.21920 1.94614 2.11785 2.11699 2.08051 2.08569 2.05621 2.14070 2.08538 2.04396 2.16085 2.07735 1.93162 2.21498 2.13658 2.05825 2.12277 2.10216 1.86172 1.89741 1.89736 1.90756 1.90745 1.98812 1.83546 1.91495 1.94242 1.92170 1.92913 1.91875 1.83155 1.89953 1.94572 1.92168 1.94023 1.92294 3.14016 -0.00131 0.00183 -2.05329 2.05679 0.00096 3.14048 -0.00171 2.04671 -2.05001 -2.04346 1.14406 -3.06826 1.14863 -0.97892 -2.25233 0.93867 -2.96127 1.26534 -0.85920 -0.73535 -2.87368 1.36258 2.45209 0.31377 -1.73316 0.06629 -3.09271 -3.12270 0.00148 3.08561 -0.04916 -0.00828 3.14014 0.98589 -1.14274 3.10292 3.08134 0.95271 -1.08482 -1.08135 3.07321 1.03568 0.34274 -2.84926 -2.78010 0.31109 0.01150 -3.10589 3.13450 0.01711 -0.62951 2.50280 1.48945 -1.66142 -2.72133 0.41098 -0.03108 3.11957 -3.12331 0.02734 -3.09843 0.05212 -0.00664 -3.13928 -3.13026 -0.01769 0.00191 3.11448 0.00239 3.13689 -3.14046 -0.00596 0.00964 3.13833 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0.00006 -0.00014 -0.00011 -0.00006 -0.00003 -0.00006 0.00008 -0.00009 0.00005 0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00011 0.00003 -0.00008 0.00000 0.00002 -0.00003 -0.00001 0.00015 -0.00004 0.00012 -0.00008 -0.00020 0.00004 -0.00024 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00007 -0.00020 0.00028 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00008 -0.00010 -0.00005 -0.00026 0.00000 0.00013 -0.00009 0.00016 -0.00011 -0.00009 0.00003 -0.00001 0.00000 0.00001 0.00006 0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00017 0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00007 -0.00003 0.00000 0.00003 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00005 -0.00012 -0.00021 0.00001 -0.00001 0.00000 0.00002 0.00006 0.00003 0.00000 -0.00007 -0.00004 -0.00001 0.00003 -0.00002 -0.00006 0.00007 -0.00005 0.00002 -0.00004 0.00006 -0.00003 0.00006 -0.00003 0.00004 -0.00006 0.00002 0.00004 -0.00009 0.00005 -0.00004 0.00000 0.00004 0.00003 0.00001 -0.00004 -0.00006 0.00007 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00006 -0.00002 -0.00004 -0.00002 0.00004 -0.00002 0.00002 -0.00004 0.00001 0.00008 -0.00007 0.00000 -0.00006 0.00007 -0.00001 0.00001 -0.00006 0.00005 0.00003 0.00002 0.00002 0.00009 0.00008 -0.00022 -0.00019 0.00007 -0.00002 0.00009 0.00007 -0.00003 -0.00003 -0.00007 -0.00010 0.00004 0.00001 0.00015 -0.00012 -0.00013 0.00019 0.00007 0.00032 0.00012 0.00011 -0.00019 -0.00011 -0.00027 0.00101 0.00114 -0.00349 -0.00353 -0.00353 -0.00014 -0.00045 0.00080 0.00082 0.00074 -0.00027 -0.00033 -0.00032 -0.00025 -0.00031 -0.00031 0.00031 0.00016 0.00029 0.00014 -0.00006 -0.00004 -0.00004 -0.00002 0.00002 -0.00001 -0.00010 0.00011 0.00008 -0.00001 0.00002 -0.00001 -0.00010 -0.00018 -0.00020 -0.00002 -0.00003 -0.00011 -0.00008 -0.00027 -0.00024 0.00012 0.00009 0.00018 0.00016 0.00025 0.00022 -0.00002 0.00000 -0.00001 0.00002 0.00007 0.00001 0.00005 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00009 -0.00012 -0.00002 -0.00005 0.00012 0.00010 0.00006 0.00004 -0.00010 -0.00009 -0.00003 -0.00002 -0.00002 -0.00005 0.00000 -0.00003 -0.00003 -0.00001 -0.00006 -0.00003 0.00001 -0.00012 0.00006 -0.00006 -0.00033 -0.00003 -0.00034 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00030 -0.00002 0.00043 0.00010 0.00001 0.00001 -0.00001 0.00000 2.64581 2.84631 2.65126 2.82077 2.65664 2.81431 2.63118 2.81836 2.84409 2.67833 2.56878 2.89852 2.08172 2.08994 2.78297 2.65283 2.86913 2.09399 2.08492 2.70138 2.68568 2.65451 2.66339 2.76544 2.67553 2.06487 2.68820 2.70434 2.06413 2.65526 2.06765 2.67457 2.06874 2.64004 2.65627 2.06724 2.70990 2.67254 2.06501 2.08085 2.08078 2.07720 2.08831 2.08714 2.07653 2.08685 2.08309 1.83621 1.84913 2.00915 2.05622 2.06768 2.07950 2.13505 1.92576 1.88168 1.87401 1.95368 1.92449 1.90194 2.06374 2.04734 2.17196 1.90766 1.91949 1.89639 1.93545 1.93767 1.86654 2.09588 2.11133 2.07490 2.06270 2.13017 2.09028 2.07435 2.16488 2.04396 2.12092 2.04601 2.11623 2.04237 2.09280 2.14794 2.14622 2.06424 2.07248 2.11816 2.13206 2.03293 2.11825 2.11208 2.05251 2.21926 1.94612 2.11781 2.11697 2.08055 2.08567 2.05623 2.14066 2.08539 2.04404 2.16078 2.07735 1.93157 2.21505 2.13657 2.05826 2.12272 2.10221 1.86175 1.89743 1.89738 1.90764 1.90753 1.98790 1.83527 1.91502 1.94240 1.92179 1.92920 1.91872 1.83152 1.89946 1.94562 1.92172 1.94024 1.92309 3.14004 -0.00143 0.00202 -2.05322 2.05711 0.00108 3.14059 -0.00190 2.04660 -2.05028 -2.04245 1.14520 -3.07175 1.14510 -0.98245 -2.25246 0.93821 -2.96046 1.26616 -0.85846 -0.73562 -2.87400 1.36226 2.45184 0.31346 -1.73347 0.06659 -3.09256 -3.12241 0.00162 3.08555 -0.04920 -0.00832 3.14012 0.98591 -1.14275 3.10282 3.08145 0.95279 -1.08482 -1.08133 3.07319 1.03558 0.34256 -2.84946 -2.78012 0.31106 0.01140 -3.10596 3.13423 0.01687 -0.62939 2.50289 1.48964 -1.66126 -2.72108 0.41120 -0.03111 3.11958 -3.12332 0.02736 -3.09836 0.05214 -0.00659 -3.13928 -3.13026 -0.01768 0.00188 3.11446 0.00230 3.13677 -3.14049 -0.00601 0.00976 3.13843 -3.13073 -0.00206 0.00029 -3.14143 3.14071 -0.00101 -0.01685 3.10040 3.13811 -0.02783 0.00400 -3.13858 3.13185 -0.01072 -3.13983 -0.04277 -0.00665 3.09040 3.13708 -0.05116 0.02354 3.11850 0.00024 -3.13938 -3.14124 0.00232 -0.00273 3.13987 3.13985 -0.00074 -0.02575 -3.11738 -3.12056 0.07100 -3.13971 0.00089 -0.00043 3.14018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000008 0.006242 0.000819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.412467e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 13 13 14 15 15 16 16 17 18 18 19 21 22 23 23 24 24 24 25 25 25 17 23 21 23 19 24 20 25 6 7 12 8 26 27 9 14 10 28 29 10 15 16 12 13 17 30 14 18 31 19 32 20 33 21 22 34 20 22 35 36 37 38 39 40 41 42 43 1.4001 1.5063 1.403 1.4928 1.4058 1.4892 1.3924 1.4913 1.5051 1.4174 1.3593 1.5338 1.1016 1.1059 1.4727 1.4038 1.5183 1.1081 1.1033 1.4295 1.4212 1.4047 1.4094 1.4635 1.4158 1.0927 1.4225 1.4311 1.0923 1.4051 1.0942 1.4153 1.0947 1.397 1.4056 1.0939 1.4341 1.4143 1.0928 1.1011 1.1011 1.0992 1.1051 1.1045 1.0989 1.1043 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 17 21 19 20 6 6 7 5 5 5 8 8 26 5 5 9 6 6 6 10 10 28 7 7 10 8 8 9 12 12 13 5 5 11 11 11 14 7 7 13 9 9 19 10 10 20 1 1 11 13 13 22 3 3 15 4 4 16 2 2 17 18 18 21 1 1 1 2 2 36 3 3 3 38 38 39 4 4 4 41 41 42 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 23 24 25 7 12 12 8 26 27 26 27 27 9 14 14 10 28 29 28 29 29 10 15 15 9 16 16 13 17 17 11 30 30 14 18 18 13 31 31 19 32 32 20 33 33 11 21 21 22 34 34 15 20 20 16 19 19 17 22 22 21 35 35 2 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 105.207 105.9446 115.1226 117.8244 118.4686 119.1474 122.3292 110.3365 107.809 107.3712 111.9376 110.2691 108.9757 118.2442 117.3023 124.4453 109.3045 109.9746 108.6577 110.8915 111.0229 106.9414 120.0864 120.9668 118.885 118.1815 122.0532 119.7632 118.8493 124.0434 117.1073 121.5225 117.2278 121.2485 117.0173 119.908 123.0702 122.9726 118.2683 118.7449 121.3611 122.1579 116.4791 121.3677 121.0137 117.5987 127.1505 111.5056 121.3438 121.2946 119.2044 119.501 117.8121 122.6528 119.4834 117.1104 123.8073 119.0231 110.6739 126.909 122.417 117.9289 121.626 120.4451 106.6688 108.7137 108.7108 109.2949 109.2888 113.9108 105.1643 109.7186 111.2923 110.1052 110.5311 109.9362 104.9402 108.8352 111.4813 110.1042 111.1673 110.1766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D109 D110 D111 D112 23 23 17 17 17 23 23 21 21 21 24 24 19 19 19 25 25 20 20 20 7 7 7 12 12 12 6 6 12 12 6 6 7 7 5 5 5 26 26 26 27 27 27 5 5 14 14 5 5 9 9 6 6 28 28 29 29 7 7 15 15 7 7 10 10 8 8 9 9 13 13 17 17 12 12 17 17 12 12 13 13 11 11 18 18 11 11 14 14 9 9 32 32 10 10 33 33 1 1 11 11 13 13 34 34 3 3 15 15 2 2 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 17 17 23 23 23 21 21 23 23 23 19 19 24 24 24 20 20 25 25 25 6 6 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 11 21 2 36 37 17 22 1 36 37 15 20 38 39 40 16 19 41 42 43 8 26 27 8 26 27 9 14 9 14 11 30 11 30 10 28 29 10 28 29 10 28 29 10 15 10 15 13 31 13 31 9 16 9 16 9 16 8 16 8 16 19 32 19 32 20 33 20 33 5 30 5 30 14 18 14 18 1 21 1 21 7 31 7 31 22 34 22 34 3 20 3 20 4 19 4 19 2 22 2 22 21 35 21 35 4 16 4 16 18 35 18 179.9178 -0.0749 0.1048 -117.6446 117.8456 0.0549 179.9365 -0.0978 117.2681 -117.457 -117.0816 65.5497 -175.7984 65.8116 -56.0881 -129.0487 53.7816 -169.6681 72.4986 -49.2284 -42.1327 -164.6495 78.07 140.4945 17.9777 -99.3027 3.7979 -177.1995 -178.9176 0.085 176.7925 -2.8167 -0.4742 179.9166 56.4872 -65.4741 177.7841 176.5477 54.5864 -62.1554 -61.957 176.0817 59.3399 19.6373 -163.2507 -159.2879 17.8241 0.6591 -177.9542 179.5937 0.9803 -36.0684 143.3998 85.3395 -95.1923 -155.9207 23.5475 -1.7809 178.7383 -178.9527 1.5665 -177.5267 2.9865 -0.3806 -179.8675 -179.3508 -1.0136 0.1093 178.4464 0.1369 179.7304 -179.9353 -0.3417 0.5521 179.8129 -179.3807 -0.1199 0.0224 -179.9855 179.9514 -0.0565 -0.9644 177.6427 179.8003 -1.5927 0.2309 -179.8268 179.4451 -0.6126 -179.8991 -2.4441 -0.3845 177.0706 179.7603 -2.929 1.3684 178.679 0.0137 -179.8743 -179.9795 0.1325 -0.1573 179.9004 179.9005 -0.0418 -1.4929 -178.6117 -178.8193 4.0619 -179.893 0.05 -0.0241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.2182999999998 AuxInfo=1/0/N:25,24,18,22,8,6,14,16,15,12,23,13,10,9,11,7,21,20,19,17,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43OOOONCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;;s5s11;s11;s7s13;s9;s10;s1s11;s13;s3s15;s4s16s19;s2s17;s18s21;s1s2;s3;s4;s6;s6;s8;s8;s12;s14;s15;s16;s18;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406301 0.000000 9.960716 10.761625 0.000000 10.681412 11.968466 2.777495 0.000000 4.322346 5.957674 6.056474 6.387247 0.000000 5.222339 7.157113 6.295591 6.005291 1.485210 0.000000 5.124430 6.315211 4.911043 5.666624 1.365033 2.483524 0.000000 6.453856 8.269705 5.649320 4.897928 2.456271 1.516685 2.867159 0.000000 6.557291 7.785466 3.679180 4.191586 2.419446 2.798921 1.475816 2.504336 0.000000 7.127350 8.651989 4.147468 3.661386 2.825497 2.453188 2.499314 1.501877 1.410052 0.000000 2.459600 3.591660 7.541164 8.449690 2.400589 3.738131 2.790227 4.777479 4.263682 5.069598 0.000000 2.970763 4.732300 7.248990 7.733307 1.352950 2.429710 2.366662 3.611765 3.684196 4.166770 1.396751 0.000000 3.691388 4.125741 6.655218 7.934860 2.787660 4.271684 2.441139 5.032839 3.820450 4.918691 1.405202 2.413829 0.000000 4.862411 5.522451 5.278183 6.570991 2.387502 3.765331 1.406254 4.225137 2.548224 3.784440 2.407666 2.745763 1.398518 0.000000 7.604025 8.548010 2.382929 3.666040 3.705280 4.156838 2.528301 3.781689 1.406580 2.407019 5.202593 4.871186 4.443323 3.054919 0.000000 8.528467 10.030498 3.654295 2.378980 4.222022 3.693324 3.793257 2.519147 2.448588 1.402097 6.452457 5.566062 6.203128 4.969806 2.782519 0.000000 1.364127 2.277376 8.883053 9.842310 3.690433 4.885759 4.183322 6.010085 5.657069 6.429236 1.393388 2.457437 2.393393 3.667093 6.568581 7.820865 0.000000 4.106345 3.666400 7.373324 8.967229 4.203838 5.687518 3.747302 6.412216 5.008867 6.202594 2.440159 3.709768 1.416284 2.460931 5.376450 7.420290 2.752393 0.000000 8.927002 9.938889 1.362865 2.391770 4.851269 4.984813 3.810708 4.286669 2.445851 2.784792 6.554967 6.107469 5.832679 4.439702 1.398419 2.404705 7.933151 6.745417 0.000000 9.336177 10.609170 2.390265 1.361632 5.060161 4.802147 4.305326 3.797491 2.830045 2.421315 7.089687 6.399072 6.587395 5.234680 2.417473 1.390911 8.482642 7.653451 1.390224 0.000000 2.269514 1.360946 9.407023 10.659849 4.822362 6.131084 5.032454 7.172450 6.490454 7.425779 2.421953 3.715779 2.773128 4.171549 7.206271 8.784659 1.376424 2.374680 8.598265 9.303356 0.000000 3.570143 2.436031 8.761389 10.299977 5.062526 6.500863 4.893287 7.378466 6.253389 7.363561 2.838904 4.235416 2.452229 3.737850 6.727454 8.643649 2.405861 1.397201 8.108341 8.970387 1.377490 0.000000 1.440883 1.440473 11.046743 11.955281 5.663961 6.644746 6.320912 7.850622 7.786108 8.458531 3.540976 4.329237 4.505763 5.826650 8.732217 9.860054 2.169853 4.482249 10.092621 10.599813 2.162474 3.516533 0.000000 10.592724 11.210741 1.425937 3.395240 6.842456 7.201577 5.615668 6.434661 4.479419 4.969655 8.140116 7.980077 7.130182 5.783113 3.220440 4.461666 9.446180 7.688292 2.378151 3.228782 9.850654 9.083113 11.606781 0.000000 11.375895 12.739853 3.396625 1.426565 7.083859 6.564204 6.458541 5.610917 5.012203 4.464061 9.207503 8.425473 8.756180 7.414846 4.474392 3.219254 10.590654 9.815487 3.231694 2.378205 11.448541 11.131243 12.674067 4.257519 0.000000 4.883082 7.028626 7.368875 6.930505 2.116364 1.094840 3.353827 2.151819 3.841637 3.409980 3.902823 2.512805 4.729567 4.493239 5.222961 4.576973 4.824827 6.112612 6.044801 5.779801 6.156705 6.735500 6.321732 8.237441 7.480513 0.000000 5.624545 7.546442 6.213677 5.964961 2.077193 1.096860 2.881650 2.186380 3.034772 2.752311 4.190896 2.948564 4.682134 4.137794 4.214397 3.820449 5.309258 6.069316 4.969375 4.812134 6.533770 6.889771 7.028800 7.285722 6.297583 1.784368 0.000000 6.374945 8.129510 6.096438 5.348735 2.750290 2.164456 3.140428 1.096456 2.961054 2.127395 4.776912 3.714773 5.037876 4.327770 4.222241 3.050818 5.940900 6.355736 4.756633 4.286699 7.062379 7.273576 7.725981 6.672213 6.248794 2.475411 3.093127 0.000000 7.219500 9.171418 6.129288 4.908207 3.402777 2.143976 3.903541 1.095560 3.391846 2.152389 5.732812 4.476179 6.079892 5.286056 4.535658 2.650722 6.909163 7.473035 4.789138 4.024083 8.128163 8.407467 8.643688 6.975148 5.450335 2.496114 2.508325 1.775272 0.000000 2.731857 4.892725 8.117640 8.349971 2.075450 2.546951 3.320906 3.857932 4.494170 4.718288 2.176350 1.084653 3.414070 3.829097 5.762211 6.083013 2.751973 4.610633 6.919414 7.057223 4.122327 4.910389 4.171995 8.902677 8.974159 2.173121 3.026049 3.956172 4.531495 0.000000 5.805719 6.157809 4.715811 6.379587 3.375334 4.648214 2.168404 4.885181 2.799372 4.152106 3.391341 3.833540 2.145509 1.087890 2.791007 5.130202 4.535856 2.682284 4.109698 5.114356 4.798712 4.074530 6.646817 5.058814 7.264976 5.461310 4.964398 4.975614 5.931121 4.916731 0.000000 7.539533 8.197587 2.584847 4.525623 4.079444 4.815703 2.774168 4.672617 2.173484 3.406029 5.101337 5.051212 4.121430 2.789636 1.087809 3.869661 6.392409 4.824723 2.136291 3.387401 6.844776 6.200913 8.543681 3.260336 5.264441 5.859047 4.841018 5.063216 5.501579 6.033254 2.222141 0.000000 9.096673 10.749633 4.535478 2.614426 4.860653 4.052455 4.659843 2.727177 3.430776 2.162090 7.177668 6.165304 7.070572 5.907684 3.870040 1.087526 8.508562 8.334888 3.389861 2.149273 9.550809 9.508290 10.468866 5.276541 3.289048 4.761796 4.191887 3.188857 2.436461 6.533269 6.144673 4.957148 0.000000 5.193544 4.565981 6.997115 8.845441 4.849966 6.322191 4.113664 6.883425 5.160041 6.452307 3.427116 4.587237 2.176503 2.712668 5.248740 7.547279 3.841001 1.088635 6.550067 7.589576 3.358581 2.143443 5.506919 7.176061 9.718126 6.870278 6.673149 6.833564 7.959887 5.558516 2.475655 4.536831 8.523174 0.000000 4.422152 2.743415 9.413558 11.117291 6.121246 7.570845 5.862539 8.412496 7.165957 8.328778 3.923060 5.319549 3.436497 4.620338 7.514061 9.570789 3.392627 2.162739 8.871270 9.811121 2.152843 1.084156 4.068423 9.641666 11.962567 7.818468 7.946292 8.285411 9.454241 5.980311 4.775375 6.888594 10.464878 2.473372 0.000000 2.071155 2.071086 11.630439 12.555088 6.243382 7.135226 6.953310 8.447806 8.402497 9.067830 4.228129 4.912908 5.213479 6.507862 9.333793 10.464231 2.921389 5.190675 10.690791 11.202895 2.915021 4.204836 1.096068 12.277376 13.179402 6.787215 7.379502 8.429732 9.180883 4.651442 7.335469 9.128614 11.064991 6.194251 4.675206 0.000000 2.071063 2.070947 11.744808 12.528249 6.242831 7.144339 6.957055 8.264336 8.402614 8.981384 4.229160 4.913479 5.215005 6.510385 9.410101 10.377191 2.922256 5.191252 10.748248 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2.207335 3.464334 5.148648 5.122124 4.105078 2.761576 1.094157 3.906820 6.451307 4.797899 2.131300 3.422435 6.870368 6.187553 8.743710 3.635330 5.101145 5.932414 4.902164 5.150118 5.577747 6.126725 2.134656 0.000000 9.287396 10.907734 4.638762 2.571269 4.952070 4.119756 4.692097 2.796395 3.452776 2.180901 7.280352 6.268475 7.152619 5.939888 3.907960 1.094732 8.641621 8.424974 3.435292 2.153395 9.675733 9.613481 10.736944 5.155100 3.784504 4.865303 4.196357 3.299265 2.516388 6.664474 6.136866 5.000622 0.000000 5.301973 4.669041 6.895262 8.914611 4.901402 6.384836 4.151504 6.948381 5.186125 6.503957 3.493480 4.655000 2.184570 2.751319 5.212049 7.578960 3.916167 1.093940 6.506209 7.609763 3.412082 2.164931 5.713816 7.603417 9.563667 6.943707 6.732863 6.936971 8.029378 5.631599 2.528553 4.477355 8.586729 0.000000 4.493146 2.816286 9.369717 11.232656 6.187267 7.665082 5.939213 8.512740 7.234171 8.421868 3.984128 5.392930 3.470743 4.690401 7.528866 9.650199 3.447020 2.186504 8.883014 9.882502 2.181840 1.092756 4.219452 10.108175 11.926205 7.916424 8.054053 8.409139 9.559891 6.053210 4.863735 6.885509 10.581517 2.517434 0.000000 2.132028 2.127745 11.809496 12.795297 6.384864 7.312899 7.148597 8.636665 8.596024 9.274395 4.355620 5.049645 5.379604 6.687937 9.512198 10.670491 3.029758 5.355595 10.884245 11.420518 3.035062 4.356961 1.101121 12.824057 13.567779 6.938634 7.601982 8.603943 9.368593 4.769383 7.532342 9.306083 11.305246 6.368109 4.804777 0.000000 2.131965 2.127643 11.906271 12.769338 6.387347 7.333564 7.149317 8.456909 8.592384 9.185362 4.357645 5.051405 5.381613 6.686466 9.575523 10.585973 3.031147 5.356213 10.928593 11.402796 3.036328 4.357629 1.101088 12.756188 13.706197 6.884985 7.872552 8.188102 9.224224 4.772644 7.521496 9.436802 11.175991 6.368039 4.804816 1.845993 0.000000 11.850537 12.366109 2.069403 3.981567 8.060375 8.361989 6.768500 7.581630 5.627946 6.083984 9.329780 9.200425 8.233977 6.896921 4.315094 5.426018 10.634799 8.711957 3.327656 4.077424 10.965307 10.107827 12.928720 1.099224 3.831804 9.427494 8.337764 7.902613 8.063956 10.142183 6.092652 4.275470 6.138004 8.104455 10.621790 13.547815 13.548122 0.000000 10.636657 11.161078 2.132948 3.872561 6.947666 7.353587 5.653951 6.507259 4.611767 5.100925 8.139522 8.039028 7.060910 5.745008 3.467570 4.656806 9.428983 7.565050 2.768304 3.569564 9.769689 8.949391 11.706666 1.105091 4.374797 8.361457 7.546652 6.628159 7.116826 8.989105 4.963783 3.509454 5.439790 7.011460 9.496282 12.419554 12.230559 1.806832 0.000000 11.518726 12.331883 2.152236 2.527610 7.444513 7.496172 6.308031 6.468427 4.987870 5.047912 9.046255 8.687413 8.146849 6.746940 3.961570 4.144972 10.415072 8.861580 2.720905 2.870745 10.937639 10.259284 12.717422 1.104479 2.872368 8.505376 7.558547 6.725842 6.813791 9.528451 6.145241 4.365333 4.672840 8.432664 10.908674 13.379313 13.254862 1.811008 1.809267 0.000000 12.752365 13.949920 3.848640 2.067980 8.391762 7.943316 7.576901 6.912827 6.116028 5.679980 10.422119 9.738865 9.806950 8.398222 5.401550 4.386764 11.835010 10.763610 4.034785 3.330844 12.590835 12.131636 14.095883 3.834844 1.098860 8.891509 7.687867 7.474801 6.803977 10.376748 8.061583 6.068758 4.398924 10.518449 12.909913 14.611163 14.697046 4.115829 4.800556 3.079066 0.000000 11.630606 12.939968 3.723253 2.122970 7.314717 6.775126 6.639451 5.973071 5.248546 4.810118 9.399224 8.638743 8.916214 7.565971 4.705401 3.674670 10.790931 9.960090 3.562830 2.841412 11.620479 11.275315 12.996367 4.365863 1.104325 7.721924 6.331103 6.743920 5.820005 9.210303 7.383792 5.421003 3.763754 9.833623 12.108672 13.413736 13.659606 4.772618 5.304215 3.926041 1.805894 0.000000 11.644452 12.655238 2.322454 2.154801 7.431161 7.240750 6.457336 6.449208 5.075492 5.038536 9.245222 8.724450 8.500726 7.103735 4.104541 4.030872 10.635612 9.353768 2.801148 2.719453 11.281801 10.729243 12.915115 2.787220 1.102317 8.283778 6.929684 7.086931 6.583167 9.469111 6.672001 4.575444 4.474328 9.041578 11.454228 13.398247 13.590470 3.009306 3.835172 2.553267 1.815866 1.809523 0.000000 0.6241494 0.0931480 0.0823629 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= 270 270 272 273 273 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 14048 LenP2D= 44116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.71D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 272 272 272 272 272 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1126.56565116309 -1126.58407298743 -0.018421824340 -1126.52974368245 0.054329304987 -1126.68229725901 -0.152553576560 -1126.76727889026 -0.084981631254 -1126.84127411891 -0.073995228652 -1126.85056426220 -0.009290143285 -1126.85168759271 -0.001123330515 -1126.85204262527 -0.000355032554 -1126.85211482137 -0.000072196105 -1126.85213622998 -0.000021408613 -1126.85213855305 -0.000002323065 -1126.85214038408 -0.000001831026 -1126.85214060434 -0.000000220264 -1126.85214071447 -0.000000110135 -1126.85214093097 -0.000000216500 -1126.85214096450 -0.000000033527 -1126.85214096637 -0.000000001866 -1126.85214096645 -0.000000000078 -1126.85214096643 0.000000000016 -1126.85214097 20 1.123480883439e+03 -6.786323874234e+03 2.446030120264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290197. IVT= 268028 IEndB= 268028 NGot= 2818572288 MDV= 1976101900 LenX= 1976101900 LenY= 1976019663 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63048797e+00 -1.09189095e+00 -2.44954544e-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 42 43 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007279694 -0.014002894 -0.001091611 0.008630550 0.005480559 0.000417188 -0.010830853 0.006700607 -0.033383860 -0.014575017 0.008383819 0.028763661 0.028397025 -0.019023362 -0.000284465 -0.001658540 -0.005387607 0.000963643 -0.029849510 0.029815711 0.003623244 -0.003161582 0.001172977 -0.002428935 0.003026207 0.003510179 -0.003545820 -0.007434743 -0.011531992 0.004953006 0.004995956 -0.027624313 -0.002756532 0.002511045 -0.009913490 -0.000194797 -0.006225003 0.033125131 0.002105550 -0.016390291 -0.006459626 -0.001150418 0.008467417 0.007188005 0.000730631 0.013648099 -0.008676406 0.000061362 -0.020883703 0.001979763 0.000476610 0.003071843 0.013090559 0.001234321 0.021290750 0.011542886 0.001592114 -0.003391940 -0.015809150 0.000833712 -0.011981541 0.015257637 0.001425685 -0.015485570 0.024976513 0.002359062 0.071681394 -0.043577316 -0.004722032 -0.007671786 0.012691129 0.015068362 -0.013138962 -0.003049379 -0.017491841 0.005868208 -0.001386938 -0.000859706 -0.005402170 -0.002847503 -0.004304045 0.004309856 -0.003850801 0.006665339 -0.001576985 -0.004175608 0.000582458 0.003998835 -0.003908291 0.000006052 -0.004034778 0.000617480 0.000520447 0.000262893 0.004944811 -0.002305919 -0.003434597 -0.003460099 0.001108555 -0.003144286 0.002369268 0.000281506 0.004184580 0.004124975 0.000300245 0.001113204 -0.000566435 -0.005787981 0.001288021 -0.001560303 0.005557050 -0.002041316 0.002137750 -0.004202638 0.007054271 0.003667616 0.005692900 -0.003803397 -0.002796628 0.006944238 -0.003471170 0.000651795 0.003658198 0.001929508 -0.008109549 -0.004434842 0.001137772 0.004288518 -0.006979698 0.071681394 0.012527134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1126.88882547981 -1126.88883734151 -0.000011861702 -1126.88883680496 0.000000536545 -1126.88883745126 -0.000000646296 -1126.88883746481 -0.000000013552 -1126.88883747260 -0.000000007788 -1126.88883747321 -0.000000000614 -1126.88883747327 -0.000000000056 -1126.88883747332 -0.000000000048 -1126.88883747 9 1.121608688236e+03 -6.719197034290e+03 2.414023934904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290197. IVT= 268028 IEndB= 268028 NGot= 2818572288 MDV= 1976101900 LenX= 1976101900 LenY= 1976019663 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= 41041 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13242 0.85923 0.95564 0.91099 0.95706 1.12730 1.31760 0.17513 0.35454 0.46017 1.13243 0.85921 0.95786 0.91117 1.05440 1.02487 1.32266 0.27875 0.22938 0.45884 1.13233 0.85941 0.94086 0.91828 1.21561 1.09154 1.11867 0.35494 0.28796 0.37147 1.13232 0.85941 0.94206 0.90910 0.98464 1.32717 1.11694 0.19208 0.45615 0.35536 1.15927 0.83092 0.83668 0.71982 1.00209 0.99959 1.05749 0.06375 0.10331 0.37589 1.17433 0.81417 0.73822 0.65522 0.89558 0.77742 0.95974 0.09105 0.09692 0.19849 1.17436 0.81379 0.76077 0.39119 0.92619 0.83770 0.80872 -0.07598 -0.11851 0.20944 1.17420 0.81418 0.71980 0.68796 0.87642 0.91451 0.90941 0.13735 0.17501 0.17144 1.17424 0.81383 0.74179 0.47390 0.87662 0.92473 0.84018 -0.09045 -0.16291 0.16741 1.17435 0.81385 0.75084 0.40262 0.92285 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-0.529706 0.246315 0.282471 0.253532 0.268062 0.294617 0.268253 0.258113 0.276093 0.267720 0.283615 0.268971 0.268815 0.252705 0.231804 0.255016 0.252086 0.238589 0.267083 1.00000 1.18876940e+00 -9.06356385e-01 5.12282419e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0216 -2.3037 0.0130 3.7996 -49.7882 -108.3136 -143.1693 -9.0675 1.6395 2.9906 50.6355 -7.8899 -42.7456 -9.0675 1.6395 2.9906 68.1469 8.0460 2.1440 3.7795 6.5610 -37.5000 5.9781 -6.2337 14.5315 -15.4378 -9239.0762 -1788.7415 -291.5466 -722.9547 256.2965 140.1262 53.6909 14.1716 49.4781 -2223.7823 -2221.6760 -405.8734 115.3772 -51.2948 15.3247 0 -1126.8888375 6.985E-9 1.627E-5 37.646241,-5.865956,-31.780285,-6.7414912,1.2188912,2.2234479 C01 [X(C20H18N1O4)] 1.3221515 -0.8532662 0.0249112 @ 0.000020534 0.000024379 0.000002621 -0.000005503 -0.000075037 0.000000393 -0.000027359 -0.000030809 0.000001058 -0.000003787 -0.000006292 0.000004453 -0.000042267 0.000020044 0.000003756 0.000010909 0.000013580 -0.000001437 0.000030975 -0.000042081 -0.000009006 0.000000095 -0.000014290 0.000009967 -0.000009611 0.000021446 0.000001121 -0.000011532 0.000002263 -0.000006907 -0.000018645 0.000032296 0.000001511 0.000023299 -0.000008735 -0.000001601 0.000010943 -0.000033060 0.000000316 -0.000007307 0.000015931 0.000001296 0.000018741 -0.000012255 -0.000003230 0.000015481 -0.000006537 0.000001244 0.000007825 -0.000033859 -0.000003218 -0.000001243 0.000005658 -0.000002043 -0.000022924 0.000033181 0.000010043 -0.000005190 0.000017170 -0.000003112 0.000008302 0.000019643 -0.000002394 0.000006426 -0.000011392 0.000000428 -0.000056409 0.000071539 -0.000000770 0.000020445 0.000006728 -0.000003210 0.000019713 -0.000005139 -0.000008101 -0.000003608 -0.000003244 -0.000001941 -0.000003791 -0.000001853 -0.000000517 0.000000194 0.000002168 -0.000001807 0.000001126 0.000003351 -0.000004255 -0.000004177 -0.000001720 -0.000002017 0.000006038 -0.000002287 -0.000001631 -0.000006648 0.000002798 0.000002860 -0.000002300 0.000002156 0.000003772 0.000002719 -0.000001089 0.000000465 -0.000001316 -0.000000262 -0.000000390 0.000011861 -0.000013227 -0.000001981 0.000012661 -0.000013938 -0.000005048 0.000015097 0.000002431 -0.000001631 -0.000001952 -0.000009175 0.000013881 -0.000003283 0.000011831 0.000004110 0.000001384 0.000005578 0.000002621 -0.000003138 0.000002290 -0.000000620 -0.000002777 0.000009819 0.000000949 318.2182999999998 AuxInfo=1/0/N:25,24,18,22,8,6,14,16,15,12,23,13,10,9,11,7,21,20,19,17,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43OOOONCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;;s5s11;s11;s7s13;s9;s10;s1s11;s13;s3s15;s4s16s19;s2s17;s18s21;s1s2;s3;s4;s6;s6;s8;s8;s12;s14;s15;s16;s18;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000160876 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H18NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2182999999998 1 1 AuxInfo=1/0/N:25,24,18,22,8,6,14,16,15,12,23,13,10,9,11,7,21,20,19,17,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43OOOONCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;;s5s11;s11;s7s13;s9;s10;s1s11;s13;s3s15;s4s16s19;s2s17;s18s21;s1s2;s3;s4;s6;s6;s8;s8;s12;s14;s15;s16;s18;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5828.inp" -scrdir="/scratch/" chk=000160876-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 000160876 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000026 0.017851 0.003820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.497574e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2056.6755797724 286 672 286 88 88 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 43 43 43 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 0 318.2182999999998 AuxInfo=1/0/N:25,24,18,22,8,6,14,16,15,12,23,13,10,9,11,7,21,20,19,17,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43OOOONCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;;s5s11;s11;s7s13;s9;s10;s1s11;s13;s3s15;s4s16s19;s2s17;s18s21;s1s2;s3;s4;s6;s6;s8;s8;s12;s14;s15;s16;s18;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405678 0.000000 10.088989 10.816838 0.000000 10.866681 12.125711 2.967585 0.000000 4.408408 6.024708 6.157816 6.489761 0.000000 5.352064 7.262267 6.409835 6.068094 1.505087 0.000000 5.260663 6.424357 4.923989 5.713893 1.417358 2.511560 0.000000 6.589644 8.383985 5.765419 4.951706 2.494498 1.533831 2.885761 0.000000 6.692970 7.890984 3.725663 4.241785 2.480550 2.833151 1.472650 2.529528 0.000000 7.277458 8.774515 4.248399 3.698919 2.891264 2.489469 2.514519 1.518256 1.429496 0.000000 2.521760 3.642886 7.591004 8.560421 2.416088 3.785453 2.854203 4.835467 4.324396 5.141976 0.000000 3.050834 4.795184 7.338724 7.841770 1.359324 2.471031 2.432559 3.661131 3.748931 4.237912 1.409398 0.000000 3.797998 4.204386 6.630857 8.019382 2.828929 4.332890 2.483525 5.097278 3.855325 4.978007 1.463497 2.473603 0.000000 4.976776 5.622610 5.242388 6.623795 2.409329 3.784810 1.403807 4.244576 2.545192 3.801168 2.461060 2.789957 1.422526 0.000000 7.723721 8.623610 2.407060 3.751839 3.771181 4.214573 2.518397 3.833497 1.421203 2.454796 5.246809 4.934305 4.436574 3.021057 0.000000 8.681399 10.150126 3.761835 2.395412 4.288077 3.735994 3.798178 2.557737 2.451596 1.404715 6.522653 5.638993 6.250643 4.974304 2.813649 0.000000 1.400143 2.303079 8.942049 9.975801 3.731168 4.964960 4.269159 6.097420 5.740002 6.527428 1.415821 2.495024 2.456554 3.738655 6.629580 7.917551 0.000000 4.209141 3.753088 7.318785 9.058530 4.259693 5.763524 3.802020 6.491825 5.053812 6.273135 2.505654 3.779995 1.431064 2.508622 5.367434 7.475438 2.822238 0.000000 9.064361 10.023240 1.405832 2.493463 4.935127 5.064989 3.811910 4.361175 2.464273 2.843466 6.612021 6.187962 5.834079 4.414252 1.405097 2.455406 8.007188 6.736576 0.000000 9.500723 10.734301 2.491664 1.392407 5.148528 4.868244 4.323706 3.861596 2.851233 2.458870 7.173201 6.491227 6.634518 5.246371 2.452399 1.415306 8.588836 7.701612 1.434058 0.000000 2.312203 1.403011 9.418455 10.781435 4.867833 6.214925 5.107763 7.262902 6.560986 7.517679 2.452356 3.764075 2.811515 4.233225 7.241025 8.870664 1.397044 2.416220 8.641080 9.390884 0.000000 3.654240 2.520276 8.718986 10.400882 5.115664 6.584591 4.956032 7.466074 6.307207 7.443217 2.891709 4.300278 2.472550 3.788903 6.730610 8.710608 2.463777 1.405632 8.112706 9.030689 1.414258 0.000000 1.506255 1.492823 11.246880 12.225321 5.831994 6.846146 6.545000 8.061863 8.007288 8.689697 3.700087 4.489807 4.706694 6.039349 8.934866 10.092761 2.309892 4.681530 10.309005 10.845746 2.312505 3.697836 0.000000 11.047365 11.691251 1.489200 3.198648 7.154244 7.407027 5.901927 6.555162 4.705047 5.077341 8.537941 8.327361 7.519788 6.146613 3.484831 4.425991 9.873012 8.115609 2.443718 3.136004 10.289671 9.518517 12.176218 0.000000 11.740096 12.930692 3.060642 1.491330 7.404963 7.006501 6.581336 6.080626 5.137964 4.790537 9.410855 8.741955 8.805117 7.406994 4.422001 3.590543 10.819181 9.777545 3.103804 2.470095 11.576456 11.134888 13.076296 3.416616 0.000000 4.994102 7.122928 7.496085 7.013086 2.119668 1.101601 3.392822 2.197424 3.889316 3.465497 3.937985 2.532020 4.795986 4.522214 5.289737 4.646855 4.891663 6.195447 6.139714 5.868807 6.237076 6.824141 6.497923 8.453172 7.989621 0.000000 5.799890 7.686111 6.309013 5.973919 2.117155 1.105946 2.903007 2.179697 3.042210 2.753675 4.265926 3.027441 4.751177 4.154103 4.253759 3.813783 5.423217 6.151265 5.024028 4.828905 6.645522 6.988987 7.272586 7.453277 6.710700 1.796928 0.000000 6.492582 8.243388 6.234702 5.445645 2.790593 2.177553 3.189492 1.108102 3.024537 2.175514 4.839875 3.755070 5.127022 4.382489 4.303262 3.127624 6.025866 6.464326 4.858234 4.392651 7.159922 7.381931 7.922053 6.834888 6.716738 2.509185 3.096142 0.000000 7.357480 9.288942 6.279019 4.960471 3.440935 2.157004 3.927593 1.103297 3.423669 2.173524 5.792614 4.525820 6.149318 5.310313 4.603867 2.702445 6.999364 7.557727 4.887038 4.100482 8.223801 8.501017 8.852747 7.045535 6.050307 2.534053 2.493096 1.776978 0.000000 2.796093 4.941871 8.242696 8.477872 2.097828 2.615494 3.399361 3.927516 4.577951 4.810185 2.185900 1.092689 3.479358 3.881517 5.850066 6.181856 2.779141 4.684773 7.030113 7.175733 4.167937 4.978494 4.302343 9.241810 9.395903 2.212186 3.148184 3.995630 4.602154 0.000000 5.929979 6.278320 4.613689 6.399322 3.397763 4.656704 2.148539 4.884632 2.765686 4.139328 3.455147 3.881725 2.170532 1.092302 2.706592 5.097974 4.620541 2.739542 4.028319 5.082711 4.875994 4.138406 6.874936 5.427830 7.103662 5.484170 4.962516 5.018060 5.935156 4.972903 0.000000 7.656493 8.266990 2.562526 4.618745 4.154058 4.885188 2.782306 4.733398 2.207335 3.464334 5.148648 5.122124 4.105079 2.761576 1.094156 3.906819 6.451307 4.797900 2.131299 3.422435 6.870368 6.187553 8.743710 3.635330 5.101144 5.932414 4.902164 5.150118 5.577747 6.126725 2.134656 0.000000 9.287396 10.907733 4.638762 2.571269 4.952070 4.119756 4.692097 2.796395 3.452775 2.180901 7.280352 6.268475 7.152619 5.939887 3.907960 1.094731 8.641621 8.424974 3.435292 2.153395 9.675733 9.613481 10.736944 5.155099 3.784504 4.865304 4.196357 3.299265 2.516388 6.664474 6.136865 5.000622 0.000000 5.301973 4.669041 6.895262 8.914611 4.901402 6.384836 4.151505 6.948381 5.186125 6.503957 3.493481 4.655000 2.184570 2.751320 5.212049 7.578960 3.916166 1.093940 6.506208 7.609764 3.412083 2.164932 5.713816 7.603416 9.563667 6.943707 6.732863 6.936971 8.029378 5.631600 2.528553 4.477355 8.586729 0.000000 4.493146 2.816286 9.369717 11.232656 6.187267 7.665082 5.939213 8.512739 7.234171 8.421868 3.984128 5.392930 3.470742 4.690401 7.528866 9.650199 3.447020 2.186504 8.883014 9.882502 2.181840 1.092756 4.219452 10.108175 11.926205 7.916423 8.054053 8.409140 9.559891 6.053211 4.863735 6.885509 10.581516 2.517434 0.000000 2.132027 2.127745 11.809496 12.795296 6.384864 7.312899 7.148597 8.636664 8.596023 9.274395 4.355620 5.049645 5.379604 6.687937 9.512197 10.670491 3.029757 5.355595 10.884244 11.420518 3.035061 4.356960 1.101121 12.824057 13.567779 6.938633 7.601982 8.603942 9.368593 4.769383 7.532342 9.306083 11.305246 6.368108 4.804777 0.000000 2.131966 2.127643 11.906272 12.769338 6.387347 7.333564 7.149318 8.456909 8.592384 9.185363 4.357645 5.051405 5.381614 6.686466 9.575523 10.585973 3.031147 5.356213 10.928593 11.402796 3.036328 4.357629 1.101088 12.756188 13.706197 6.884984 7.872552 8.188102 9.224225 4.772644 7.521497 9.436802 11.175991 6.368039 4.804817 1.845993 0.000000 11.850537 12.366109 2.069403 3.981566 8.060376 8.361988 6.768500 7.581631 5.627946 6.083984 9.329780 9.200425 8.233977 6.896921 4.315094 5.426018 10.634799 8.711957 3.327656 4.077423 10.965307 10.107828 12.928720 1.099224 3.831804 9.427495 8.337764 7.902614 8.063956 10.142183 6.092652 4.275469 6.138004 8.104455 10.621790 13.547814 13.548122 0.000000 10.636657 11.161078 2.132948 3.872561 6.947667 7.353587 5.653951 6.507259 4.611767 5.100925 8.139522 8.039028 7.060910 5.745009 3.467570 4.656806 9.428982 7.565051 2.768304 3.569564 9.769689 8.949391 11.706666 1.105091 4.374797 8.361457 7.546652 6.628160 7.116827 8.989105 4.963783 3.509453 5.439790 7.011460 9.496282 12.419553 12.230560 1.806831 0.000000 11.518725 12.331882 2.152236 2.527611 7.444513 7.496171 6.308031 6.468428 4.987870 5.047911 9.046255 8.687414 8.146849 6.746939 3.961570 4.144972 10.415071 8.861580 2.720905 2.870745 10.937639 10.259284 12.717422 1.104478 2.872368 8.505376 7.558548 6.725842 6.813792 9.528451 6.145240 4.365332 4.672840 8.432663 10.908673 13.379312 13.254862 1.811007 1.809267 0.000000 12.752365 13.949920 3.848641 2.067980 8.391762 7.943316 7.576901 6.912828 6.116028 5.679980 10.422119 9.738866 9.806951 8.398222 5.401551 4.386764 11.835010 10.763611 4.034786 3.330844 12.590836 12.131637 14.095883 3.834844 1.098861 8.891510 7.687868 7.474802 6.803977 10.376748 8.061583 6.068758 4.398924 10.518450 12.909914 14.611163 14.697046 4.115829 4.800556 3.079067 0.000000 11.630606 12.939968 3.723253 2.122970 7.314717 6.775125 6.639451 5.973071 5.248546 4.810118 9.399224 8.638744 8.916214 7.565970 4.705401 3.674671 10.790931 9.960091 3.562830 2.841413 11.620480 11.275316 12.996367 4.365862 1.104325 7.721925 6.331104 6.743921 5.820005 9.210304 7.383792 5.421003 3.763754 9.833623 12.108672 13.413736 13.659607 4.772618 5.304215 3.926041 1.805894 0.000000 11.644452 12.655238 2.322454 2.154801 7.431161 7.240749 6.457336 6.449209 5.075492 5.038535 9.245222 8.724451 8.500726 7.103735 4.104541 4.030873 10.635612 9.353769 2.801148 2.719453 11.281801 10.729244 12.915115 2.787219 1.102317 8.283778 6.929684 7.086932 6.583168 9.469111 6.672000 4.575443 4.474328 9.041578 11.454228 13.398247 13.590471 3.009306 3.835172 2.553267 1.815867 1.809524 0.000000 C20H18NO4(1+) 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 0 318.2182999999998 AuxInfo=1/0/N:25,24,18,22,8,6,14,16,15,12,23,13,10,9,11,7,21,20,19,17,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43OOOONCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;;s5s11;s11;s7s13;s9;s10;s1s11;s13;s3s15;s4s16s19;s2s17;s18s21;s1s2;s3;s4;s6;s6;s8;s8;s12;s14;s15;s16;s18;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6241494 0.0931480 0.0823629 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= 17391 NPrTT= 89832 LenC2= 14048 LenP2D= 44116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.71D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 43 MxSgA2= 43. 1 Closed 1 0 1 -1126.62587161422 -1126.67339707553 -0.047525461308 -1126.66179762317 0.011599452360 -1125.96106876560 0.700728857568 -1125.96105029910 0.000018466497 -1125.02028015275 0.940770146349 -1125.16388571701 -0.143605564261 -1122.54145982546 2.622425891556 -1126.57184667353 -4.030386848068 -1126.72670128171 -0.154854608187 -1126.87017063681 -0.143469355099 -1126.88244150075 -0.012270863941 -1126.88716285149 -0.004721350742 -1126.88844585929 -0.001283007796 -1126.88872770255 -0.000281843256 -1126.88881896944 -0.000091266896 -1126.88882874227 -0.000009772828 -1126.88883072738 -0.000001985108 -1126.88883135981 -0.000000632432 -1126.88883142013 -0.000000060318 -1126.88883143126 -0.000000011134 -1126.88883143208 -0.000000000815 -1126.88883143213 -0.000000000049 -1126.88883143218 -0.000000000054 -1126.88883143 24 1.121608707340e+03 -6.719196998949e+03 2.414023880404e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290669. IVT= 268500 IEndB= 268500 NGot= 2818572288 MDV= 1976101428 LenX= 1976101428 LenY= 1976019191 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= 41041 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035074. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 2.20D+03 3.68D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 4.41D+02 2.70D+00. 129 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 2.18D+00 1.38D-01. 129 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.26D-03 3.28D-03. 96 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 1.93D-07 4.49D-05. 15 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 2.29D-11 4.29D-07. 2 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 3.63D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 629 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 524.084 -14.722 244.676 0.729 0.636 114.274 1033.351 -58.847 568.730 -7.135 8.711 188.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3965.300S Tue Sep 5 14:26:30 2017 -18.94312 -18.93551 -18.88652 -18.88050 -14.23278 -10.13507 -10.11169 -10.10931 -10.10471 -10.10445 -10.08447 -10.07794 -10.07616 -10.07291 -10.07086 -10.05826 -10.05348 -10.04526 -10.04362 -10.03908 -10.03495 -10.03098 -10.02978 -10.02472 -10.01710 -1.15876 -1.07668 -1.07022 -1.06887 -1.04780 -0.93843 -0.91178 -0.88366 -0.86581 -0.84101 -0.83100 -0.79764 -0.79182 -0.76412 -0.74542 -0.73937 -0.73169 -0.70945 -0.70530 -0.69230 -0.67033 -0.64643 -0.62658 -0.62514 -0.60527 -0.58774 -0.58408 -0.58166 -0.57855 -0.56306 -0.55882 -0.55073 -0.54532 -0.53763 -0.52622 -0.51489 -0.50836 -0.50617 -0.50201 -0.49606 -0.49515 -0.49320 -0.48311 -0.47305 -0.47148 -0.46735 -0.46630 -0.45172 -0.44842 -0.44336 -0.44151 -0.43446 -0.43069 -0.42509 -0.40911 -0.39831 -0.38018 -0.36739 -0.35751 -0.33837 -0.31718 -0.31092 -0.29692 -0.23913 -0.20954 -0.15287 -0.14707 -0.14169 -0.09932 -0.09711 -0.07428 -0.06550 -0.06128 -0.04720 -0.04399 -0.03781 -0.02606 -0.01926 -0.01578 -0.01021 -0.00334 -0.00080 0.00039 0.01374 0.02094 0.02823 0.02903 0.03743 0.04170 0.04736 0.05400 0.05810 0.06567 0.07154 0.07376 0.07436 0.07537 0.08073 0.08293 0.09021 0.09365 0.09706 0.09794 0.10327 0.10883 0.11411 0.11843 0.11969 0.12305 0.13492 0.13603 0.13840 0.14538 0.15004 0.15928 0.16258 0.16879 0.17105 0.17368 0.17756 0.18049 0.18647 0.19320 0.19436 0.19622 0.20720 0.21093 0.21748 0.22059 0.22299 0.23219 0.24030 0.24242 0.24407 0.25429 0.26210 0.26427 0.26674 0.27264 0.27693 0.28390 0.28831 0.29547 0.30191 0.30932 0.31006 0.31714 0.32845 0.33350 0.34111 0.34631 0.34975 0.36092 0.36977 0.37969 0.38743 0.39239 0.40247 0.41088 0.42913 0.43411 0.43631 0.45645 0.46525 0.47057 0.47628 0.48964 0.49735 0.50462 0.51319 0.52885 0.54923 0.56050 0.57416 0.58005 0.60035 0.61386 0.65052 0.65263 0.66033 0.67226 0.69388 0.69564 0.71045 0.71696 0.72625 0.73990 0.74947 0.76439 0.77755 0.79770 0.80171 0.81696 0.82276 0.83713 0.84931 0.85103 0.85814 0.86783 0.87393 0.88669 0.89264 0.90153 0.91946 0.93431 0.94573 0.97478 0.97667 0.98416 0.98958 0.99655 1.00963 1.01883 1.02573 1.03415 1.04629 1.05997 1.07191 1.07449 1.08864 1.09408 1.10704 1.11466 1.12814 1.14578 1.18951 1.20424 1.23402 1.26258 1.29079 1.31321 1.39384 1.62673 1.63486 1.63847 1.66540 22.12591 22.27155 22.33789 22.36475 22.39789 22.41918 22.42303 22.43811 22.44753 22.47226 22.49308 22.49817 22.53027 22.54123 22.58469 22.60512 22.61146 22.62311 22.65196 22.69154 31.34386 41.40537 41.41723 41.45013 41.46705 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 O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.250099 -0.229586 -0.291106 -0.275236 -0.148769 -0.401224 0.272297 -0.580016 0.240801 0.450288 0.291984 -0.360205 0.475506 -0.440731 -0.520815 -0.590819 0.034729 -0.434142 0.180890 0.230042 0.175808 -0.305624 -0.198963 -0.529023 -0.529669 0.246296 0.282485 0.253477 0.268030 0.294635 0.268244 0.258118 0.276093 0.267723 0.283617 0.268953 0.268797 0.252702 0.231794 0.254995 0.252075 0.238581 0.267069 1.00000 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 O O O O N C C C C C C C C C C C C C C C C C C C C -0.250099 -0.229586 -0.291106 -0.275236 -0.148769 0.127556 0.272297 -0.058509 0.240801 0.450288 0.291984 -0.065569 0.475506 -0.172487 -0.262696 -0.314726 0.034729 -0.166418 0.180890 0.230042 0.175808 -0.022007 0.338786 0.210468 0.228055 1.00000 -1.34206255e+00 -8.21725014e-01 1.35211351e-02 5.24084042e+02 -1.47216234e+01 2.44675893e+02 7.29062438e-01 6.35518800e-01 1.14274226e+02 -6.3212 -1.7723 -0.0007 -0.0006 0.0002 2.9096 27.9690 43.3468 53.6687 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9478 43.3092 53.6438 84.3691 88.1331 95.3112 114.6955 125.3267 140.7943 156.1969 157.4443 172.4695 190.8507 200.9564 229.8389 250.9961 269.4392 281.2122 305.4102 331.8706 354.5951 384.4510 392.2642 415.4320 422.9741 453.3037 472.3273 482.3224 508.1302 518.0669 534.2658 564.9725 605.5313 614.6125 638.3414 667.1988 678.9036 704.7673 714.7709 722.1752 731.1331 744.1136 746.8558 761.4350 787.2868 806.8923 817.8184 867.0520 888.9960 902.2194 909.0715 914.5912 917.1843 920.7586 943.0906 963.7387 966.7871 992.2252 1019.0780 1044.3324 1059.1821 1061.0653 1108.4104 1112.1980 1119.9412 1120.0986 1126.3437 1145.6523 1149.1843 1158.5476 1175.7881 1199.0641 1209.0452 1225.6922 1240.8494 1252.6732 1273.7512 1292.3666 1299.7967 1330.2807 1341.7310 1349.6049 1362.4368 1372.8713 1390.2362 1405.0834 1414.4297 1431.1942 1452.4382 1455.3883 1458.1970 1459.5532 1462.4883 1466.7021 1471.5642 1476.0197 1482.1062 1486.2383 1503.3203 1513.9951 1549.3452 1570.5516 1597.5994 1617.8380 1642.9087 2984.7053 2990.4292 2997.2431 3016.1008 3045.7206 3073.0943 3083.3781 3100.1837 3101.1252 3138.0084 3139.7132 3147.6945 3156.8895 3159.9882 3163.6176 3179.2919 3181.7533 3191.3963 4.8596 4.3304 3.7624 2.5392 3.9685 5.2581 2.0943 3.8440 1.3141 2.5627 1.3028 5.3599 4.5965 4.2264 4.8609 3.9388 4.9771 6.1239 3.3609 4.9224 4.9959 5.0865 4.0542 5.2176 4.2549 4.8119 4.3118 3.7285 3.8999 4.9474 4.5186 4.4386 5.5513 6.3085 4.6211 5.6250 9.1844 4.9295 5.6469 5.7739 4.8038 4.7758 3.3130 4.2501 5.9919 10.5640 1.3888 5.1132 1.6684 1.5724 1.5125 1.6786 1.9220 4.4255 6.3424 1.3840 4.7117 2.4817 4.1843 2.8460 1.4455 2.3252 1.4580 1.2401 1.0396 1.9630 5.2693 1.5549 1.3688 1.6593 2.2431 1.2633 1.6972 1.5123 2.2426 1.2938 2.5050 3.3226 1.6925 2.3142 1.3561 2.6685 2.6478 2.0782 2.1660 2.5190 3.3730 1.2075 1.5514 1.1610 1.6229 1.0966 1.1280 1.9224 1.0916 2.1523 1.2918 1.0562 3.9682 4.0556 8.1218 6.7139 6.8292 7.1387 7.8022 1.0306 1.0671 1.0305 1.0622 1.0538 1.0959 1.1053 1.1033 1.1043 1.1206 1.1031 1.1047 1.0921 1.0922 1.0907 1.0924 1.0938 1.0968 0.0022 0.0048 0.0064 0.0106 0.0182 0.0281 0.0162 0.0356 0.0153 0.0368 0.0190 0.0939 0.0986 0.1006 0.1513 0.1462 0.2129 0.2853 0.1847 0.3194 0.3701 0.4429 0.3675 0.5305 0.4485 0.5826 0.5668 0.5110 0.5933 0.7823 0.7599 0.8347 1.1993 1.4040 1.1094 1.4753 2.4941 1.4426 1.6998 1.7742 1.5130 1.5580 1.0888 1.4518 2.1882 4.0524 0.5473 2.2648 0.7769 0.7541 0.7364 0.8273 0.9526 2.2106 3.3236 0.7573 2.5947 1.4395 2.5603 1.8288 0.9554 1.5424 1.0554 0.9038 0.7683 1.4510 3.9386 1.2024 1.0651 1.3122 1.8271 1.0702 1.4617 1.3386 2.0344 1.1962 2.3946 3.2696 1.6848 2.4129 1.4384 2.8637 2.8958 2.3078 2.4665 2.9301 3.9759 1.4572 1.9283 1.4489 2.0331 1.3764 1.4215 2.4366 1.3928 2.7628 1.6719 1.3746 5.2838 5.4771 11.4868 9.7573 10.2697 11.0088 12.4078 5.4096 5.6225 5.4544 5.6932 5.7597 6.0981 6.1916 6.2480 6.2571 6.5013 6.4067 6.4486 6.4128 6.4255 6.4318 6.5057 6.5243 6.5819 0.2296 0.0890 2.1015 12.3243 5.4919 1.0562 7.3245 9.0174 1.6072 1.7031 3.2369 0.8358 4.7604 0.6769 10.4224 5.1949 13.0030 3.2991 3.3297 1.5043 0.5298 2.2306 5.4727 2.0097 19.8522 25.1455 6.3549 6.1509 3.5690 1.3732 4.1964 4.0187 7.9242 8.1946 6.1017 14.0155 1.3431 2.7996 0.2702 3.7941 2.5796 29.3678 1.7664 0.0748 11.6739 14.0205 27.0663 9.6347 7.2986 10.8236 22.8128 1.7869 68.3497 47.0585 20.9788 4.7167 205.5654 10.6597 82.1541 29.7947 4.4284 22.5557 79.8408 37.8891 0.0918 18.9389 43.5604 1.1653 4.7388 27.8681 32.5193 2.2568 23.5911 84.2413 262.6911 58.6507 132.0991 86.6516 85.5984 236.1504 12.2823 496.1044 5.1408 36.7636 12.5881 7.3369 94.0521 7.1311 16.1189 25.0079 11.5303 12.7249 2.1441 18.3796 21.9721 35.0014 14.5992 34.3883 230.4964 43.9827 16.1923 12.4773 327.6859 30.0770 10.2096 54.4944 11.7271 75.9729 9.6035 75.8299 8.0310 22.0783 8.5093 15.5634 10.6570 13.4115 11.6578 2.1523 0.3350 0.6651 1.0027 6.3502 0.0786 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.00 0.14 -0.01 -0.01 0.14 -0.02 0.02 0.00 0.01 0.00 0.14 0.01 0.01 -0.09 0.01 0.01 -0.10 0.00 0.01 -0.13 0.02 0.02 -0.09 0.00 0.02 -0.11 0.01 0.01 -0.07 0.00 0.00 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