Gaussian 09 GINC-KIMIK2069 CBGUSER 000151264 EM64L-G09RevD.01 30-Aug-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 272.1714999999998 0 1 AuxInfo=1/0/N:11,21,19,20,17,18,9,12,8,15,7,16,10,13,14,6,5,1,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,14.3,15.3,19.1,20.1/rA:43OOO1O1NNCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s7;s6s9;s1s3s10;s2s4s5;s2;s15;s16;s16;s17;s18;s19s20;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s5;s6;s6;s1;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3031.inp" -scrdir="/scratch/" chk=000151264.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151264 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 15 15 15 16 16 17 17 18 18 19 19 20 20 21 13 36 14 15 13 14 10 14 33 12 34 35 8 9 11 22 10 23 24 12 25 26 13 27 28 29 30 31 32 16 37 38 17 18 19 39 20 40 21 41 21 42 43 1.355 0.981 1.3665 1.432 1.2265 1.2266 1.441 1.3811 1.0159 1.4603 1.0191 1.0193 1.5461 1.5461 1.5334 1.0973 1.5357 1.0975 1.0983 1.5308 1.098 1.0984 1.5232 1.096 1.0955 1.094 1.0952 1.0942 1.0952 1.5006 1.0971 1.0971 1.3948 1.395 1.3948 1.0868 1.3948 1.0868 1.3947 1.0861 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 13 14 10 10 14 12 12 34 8 8 8 9 9 11 7 7 7 10 10 23 7 7 7 12 12 25 5 5 5 8 8 13 7 7 7 28 28 29 6 6 6 9 9 31 1 1 3 2 2 4 2 2 2 16 16 37 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 36 15 14 33 33 34 35 35 9 11 22 11 22 22 10 23 24 23 24 24 12 25 26 25 26 26 8 13 27 13 27 27 28 29 30 29 30 30 9 31 32 31 32 32 3 10 10 4 5 5 16 37 38 37 38 38 17 18 18 19 39 39 20 40 40 21 41 41 21 42 42 20 43 43 111.9526 115.8468 123.8582 118.4863 117.5631 109.3261 109.6162 106.2971 111.6701 111.6774 109.1024 108.832 108.0194 107.3818 115.3411 109.0632 108.8848 108.3996 108.9645 105.7615 113.6555 109.5327 109.1911 110.0912 107.7351 106.3599 111.2475 110.8974 107.8947 110.1844 110.959 105.4885 110.9463 111.4759 111.1654 106.7643 108.0081 108.3005 110.8953 108.658 108.9501 110.6624 109.925 107.67 122.1236 114.6999 123.1237 124.587 109.8186 125.5944 109.0461 109.72 109.7221 110.1724 110.1757 107.9923 120.0034 120.0038 119.9928 120.0106 120.6763 119.313 119.9943 120.6788 119.3268 119.9944 120.0068 119.9987 120.0027 120.0061 119.9912 120.0052 120.0018 119.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 15 15 14 14 14 14 14 14 33 33 33 10 10 33 33 34 34 34 35 35 35 9 9 9 11 11 11 22 22 22 8 8 8 11 11 11 22 22 22 8 8 8 9 9 9 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 5 5 8 8 27 27 2 2 37 37 38 38 15 15 18 18 15 15 17 17 16 16 39 39 16 16 40 40 17 17 41 41 18 18 42 42 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 14 14 15 15 15 10 10 10 10 10 10 14 14 14 14 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 10 4 5 16 37 38 8 13 27 8 13 27 2 4 2 4 9 31 32 9 31 32 10 23 24 10 23 24 10 23 24 12 25 26 12 25 26 12 25 26 28 29 30 28 29 30 28 29 30 5 13 27 5 13 27 5 13 27 6 31 32 6 31 32 6 31 32 1 3 1 3 1 3 17 18 17 18 17 18 19 39 19 39 20 40 20 40 21 41 21 41 21 42 21 42 20 43 20 43 19 43 19 43 0.9658 178.4011 0.0009 -179.9964 179.9965 59.2467 -59.2481 151.9219 -85.0717 29.9943 -31.665 91.3414 -153.5925 -179.9995 0.0032 3.5567 -176.4406 -176.8371 -54.9963 62.0474 -60.6893 61.1516 178.1953 179.4947 57.2753 -57.6827 -58.3838 179.3969 64.4388 60.1624 -62.0569 -177.0149 -75.3547 48.241 164.3407 160.9024 -75.5018 40.5979 44.6163 168.212 -75.6883 -177.1996 63.9525 -56.989 -53.4612 -172.309 66.7495 63.2334 -55.6145 -176.556 -58.9239 177.6616 61.2069 63.6501 -59.7644 -176.2192 178.2959 54.8814 -61.5733 -179.8888 59.4505 -59.3498 56.8201 -63.8406 177.3591 -58.7659 -179.4267 61.7731 -1.9599 175.4466 121.6583 -60.9352 -118.5178 58.8887 -89.9764 90.0008 30.496 -149.5268 149.5464 -30.4763 179.9916 0.1169 0.0144 -179.8604 -179.9858 -0.1151 -0.0085 179.8622 -0.0135 -179.9722 179.863 -0.0957 0.0017 179.9642 -179.8707 0.0918 0.0068 -179.9838 179.9654 -0.0252 -0.0009 179.9897 -179.9634 0.0272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 258 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= 14535 NPrTT= 73660 LenC2= 11996 LenP2D= 36880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.01D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00158 0.00202 0.00281 0.00304 0.00352 0.00396 0.00448 0.00607 0.00750 0.00859 0.01471 0.01797 0.01979 0.02150 0.02155 0.02160 0.02174 0.02179 0.02215 0.02272 0.02317 0.02503 0.02644 0.03484 0.03516 0.03660 0.03976 0.04460 0.04695 0.04766 0.04900 0.05146 0.05326 0.05382 0.05541 0.05661 0.05705 0.06054 0.06588 0.06854 0.07305 0.08535 0.08692 0.09353 0.11419 0.12418 0.12437 0.12815 0.14214 0.15181 0.15621 0.15774 0.15938 0.15989 0.15998 0.16006 0.16017 0.16041 0.16081 0.16223 0.16297 0.17106 0.18144 0.18697 0.19532 0.21125 0.21780 0.21980 0.22170 0.22492 0.22754 0.23312 0.24128 0.24945 0.25361 0.26497 0.27156 0.28087 0.28422 0.28924 0.29297 0.29374 0.30234 0.30858 0.32071 0.33285 0.33868 0.33891 0.33948 0.33982 0.34084 0.34141 0.34218 0.34231 0.34293 0.34322 0.34375 0.34718 0.34992 0.35214 0.35263 0.35273 0.35341 0.35777 0.37142 0.40411 0.42065 0.42431 0.43337 0.44187 0.44487 0.45213 0.45814 0.46374 0.46616 0.47286 0.48667 0.49888 0.51534 0.53392 0.85545 0.91967 RFO step: Lambda=-3.37640865D-08. 1 2 3 0.00148647 0.00000114 0.00000000 0.00000086 0.00000002 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 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 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 2.65678 1.87994 2.65875 2.84083 2.35687 2.38460 2.76812 2.59868 1.92997 2.79334 1.93627 1.93787 2.93467 2.93778 2.92449 2.09797 2.95794 2.09307 2.09446 2.91758 2.10174 2.09085 2.88474 2.08564 2.08900 2.08638 2.09280 2.11306 2.09234 2.86064 2.08109 2.08541 2.67944 2.68306 2.67013 2.07334 2.66884 2.07102 2.67299 2.07076 2.67407 2.07067 2.07103 1.91239 2.01129 2.12613 2.07872 2.07337 1.99907 1.98439 1.95179 1.92895 1.94437 1.89059 1.93160 1.88004 1.88614 1.99039 1.92317 1.90424 1.88453 1.88308 1.87465 1.99884 1.90769 1.91049 1.91211 1.87259 1.85662 1.97379 1.94952 1.87769 1.88515 1.90038 1.87439 1.92649 1.95120 1.93589 1.86961 1.88036 1.89766 1.92484 1.98084 1.88467 1.91525 1.89485 1.86032 2.13428 1.95223 2.19487 2.17746 1.90761 2.19810 1.94579 1.79611 1.88040 1.95391 1.95076 1.92985 2.10332 2.10031 2.07955 2.10444 2.08590 2.09284 2.09991 2.07765 2.10555 2.09377 2.09430 2.09511 2.09782 2.09150 2.09385 2.09087 2.09561 2.09671 -0.01725 -3.09787 -0.09965 3.04659 -1.55287 2.63318 0.59359 1.84769 -2.30443 -0.25154 -1.40220 0.72886 2.78175 3.09286 -0.04402 0.05925 -3.07763 2.96404 -1.16212 0.89614 -1.04500 1.11202 -3.11290 2.94988 0.82744 -1.22670 -1.17825 2.98249 0.92836 0.89401 -1.22842 3.00062 -1.28855 0.86418 2.89127 2.83221 -1.29825 0.72884 0.77378 2.92650 -1.32960 -3.11352 1.09048 -1.03073 -0.95997 -3.03916 1.12282 1.09474 -0.98445 -3.10566 -1.11117 3.00532 0.97507 1.03248 -1.13422 3.11872 3.05364 0.88694 -1.14330 -3.11922 0.96936 -1.05756 1.01362 -1.18099 3.07528 -0.99498 3.09360 1.06668 -0.44200 2.76312 1.73923 -1.33885 -2.49687 0.70825 -1.63148 1.50772 0.37002 -2.77397 2.54599 -0.59799 3.13589 -0.00392 -0.00333 3.14003 -3.13445 -0.00531 0.00479 3.13393 0.00068 3.13876 3.14049 -0.00461 -0.00360 -3.14103 -3.13254 0.01322 0.00056 3.13924 -3.13751 0.00117 0.00089 -3.13778 3.13832 -0.00036 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00013 0.00018 0.00023 0.00014 0.00019 -0.00024 -0.00031 -0.00028 -0.00025 -0.00032 -0.00029 -0.00034 -0.00040 -0.00038 -0.00023 -0.00028 -0.00026 -0.00028 -0.00033 -0.00031 -0.00019 -0.00024 -0.00022 0.00034 0.00022 0.00026 0.00034 0.00023 0.00027 0.00035 0.00024 0.00027 -0.00066 -0.00068 -0.00069 -0.00061 -0.00063 -0.00064 -0.00059 -0.00061 -0.00062 0.00129 0.00135 0.00140 0.00146 0.00133 0.00139 -0.00098 -0.00066 -0.00095 -0.00063 -0.00101 -0.00069 0.00031 0.00031 -0.00001 -0.00001 -0.00027 -0.00016 0.00005 0.00015 0.00000 0.00001 0.00000 0.00001 -0.00008 0.00003 -0.00019 -0.00007 -0.00003 -0.00009 -0.00004 -0.00010 0.00007 0.00013 -0.00004 0.00002 -0.00008 0.00001 -0.00006 0.00004 0.00003 0.00005 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00004 0.00000 -0.00005 0.00004 -0.00003 0.00005 -0.00004 -0.00003 -0.00002 0.00005 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00003 -0.00005 0.00004 0.00003 -0.00001 -0.00005 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00000 -0.00008 0.00000 -0.00013 0.00011 0.00002 -0.00006 0.00003 -0.00002 -0.00017 0.00000 0.00001 0.00019 0.00002 -0.00004 0.00014 -0.00010 -0.00001 0.00008 -0.00011 -0.00001 -0.00030 0.00003 0.00021 0.00003 0.00004 0.00002 0.00007 0.00012 -0.00013 0.00001 -0.00005 -0.00003 0.00001 -0.00002 0.00005 0.00002 -0.00003 -0.00003 0.00010 0.00003 -0.00005 -0.00008 -0.00001 0.00000 0.00000 0.00022 -0.00022 0.00000 0.00008 -0.00008 -0.00004 -0.00001 -0.00005 0.00010 0.00010 -0.00011 -0.00006 0.00004 0.00002 -0.00002 0.00008 -0.00006 -0.00001 -0.00009 0.00011 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00003 -0.00003 -0.00004 0.00000 -0.00045 -0.00059 -0.00011 -0.00019 -0.00004 -0.00027 -0.00012 -0.00016 -0.00030 -0.00014 -0.00019 0.00029 0.00015 0.00031 0.00017 -0.00125 -0.00126 -0.00127 -0.00130 -0.00131 -0.00132 -0.00026 -0.00039 -0.00032 -0.00014 -0.00027 -0.00020 -0.00019 -0.00032 -0.00024 -0.00108 -0.00123 -0.00108 -0.00109 -0.00124 -0.00109 -0.00115 -0.00131 -0.00115 -0.00026 -0.00028 -0.00026 -0.00035 -0.00037 -0.00035 -0.00025 -0.00027 -0.00024 0.00029 0.00007 0.00013 0.00032 0.00010 0.00016 0.00029 0.00008 0.00014 -0.00085 -0.00090 -0.00085 -0.00069 -0.00074 -0.00070 -0.00075 -0.00080 -0.00075 0.00242 0.00245 0.00260 0.00263 0.00252 0.00256 -0.00115 -0.00097 -0.00113 -0.00095 -0.00113 -0.00095 0.00012 0.00007 -0.00006 -0.00011 -0.00019 -0.00015 -0.00001 0.00003 0.00007 0.00009 0.00012 0.00014 0.00007 0.00015 0.00003 0.00010 -0.00001 0.00000 -0.00003 -0.00001 -0.00006 -0.00008 -0.00014 -0.00015 2.65670 1.87995 2.65869 2.84087 2.35690 2.38465 2.76812 2.59865 1.92996 2.79333 1.93628 1.93787 2.93466 2.93784 2.92445 2.09798 2.95789 2.09311 2.09444 2.91763 2.10170 2.09082 2.88472 2.08570 2.08901 2.08639 2.09280 2.11305 2.09232 2.86061 2.08109 2.08544 2.67940 2.68310 2.67016 2.07333 2.66879 2.07101 2.67295 2.07077 2.67408 2.07067 2.07103 1.91231 2.01129 2.12600 2.07883 2.07338 1.99901 1.98442 1.95177 1.92877 1.94437 1.89060 1.93179 1.88006 1.88610 1.99053 1.92307 1.90423 1.88461 1.88297 1.87465 1.99855 1.90772 1.91070 1.91214 1.87263 1.85664 1.97386 1.94965 1.87756 1.88515 1.90033 1.87436 1.92650 1.95118 1.93594 1.86963 1.88033 1.89762 1.92495 1.98087 1.88462 1.91516 1.89484 1.86032 2.13427 1.95246 2.19465 2.17746 1.90769 2.19802 1.94574 1.79610 1.88035 1.95401 1.95086 1.92974 2.10327 2.10035 2.07957 2.10442 2.08598 2.09279 2.09990 2.07756 2.10566 2.09378 2.09427 2.09513 2.09783 2.09154 2.09381 2.09087 2.09564 2.09667 -0.01730 -3.09788 -0.10009 3.04600 -1.55298 2.63299 0.59354 1.84742 -2.30455 -0.25170 -1.40250 0.72872 2.78156 3.09316 -0.04387 0.05956 -3.07746 2.96279 -1.16338 0.89487 -1.04630 1.11071 -3.11422 2.94961 0.82705 -1.22702 -1.17840 2.98222 0.92816 0.89383 -1.22874 3.00038 -1.28962 0.86295 2.89019 2.83112 -1.29949 0.72775 0.77262 2.92519 -1.33075 -3.11378 1.09020 -1.03099 -0.96032 -3.03953 1.12247 1.09449 -0.98472 -3.10591 -1.11088 3.00539 0.97521 1.03280 -1.13412 3.11889 3.05394 0.88702 -1.14316 -3.12006 0.96846 -1.05841 1.01293 -1.18173 3.07458 -0.99573 3.09280 1.06593 -0.43958 2.76557 1.74182 -1.33622 -2.49434 0.71080 -1.63262 1.50676 0.36889 -2.77492 2.54486 -0.59894 3.13601 -0.00386 -0.00339 3.13992 -3.13464 -0.00545 0.00477 3.13396 0.00075 3.13885 3.14062 -0.00448 -0.00352 -3.14088 -3.13251 0.01332 0.00055 3.13925 -3.13754 0.00115 0.00083 -3.13786 3.13819 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.006467 0.001487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.145255e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 15 15 15 16 16 17 17 18 18 19 19 20 20 21 13 36 14 15 13 14 10 14 33 12 34 35 8 9 11 22 10 23 24 12 25 26 13 27 28 29 30 31 32 16 37 38 17 18 19 39 20 40 21 41 21 42 43 1.4059 0.9948 1.4069 1.5033 1.2472 1.2619 1.4648 1.3752 1.0213 1.4782 1.0246 1.0255 1.553 1.5546 1.5476 1.1102 1.5653 1.1076 1.1083 1.5439 1.1122 1.1064 1.5265 1.1037 1.1055 1.1041 1.1075 1.1182 1.1072 1.5138 1.1013 1.1036 1.4179 1.4198 1.413 1.0972 1.4123 1.0959 1.4145 1.0958 1.4151 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 10 10 14 12 12 34 8 8 8 9 9 11 7 7 7 10 10 23 7 7 7 12 12 25 5 5 5 8 8 13 7 7 7 28 28 29 6 6 6 9 9 31 1 1 3 2 2 4 2 2 2 16 16 37 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 36 15 14 33 33 34 35 35 9 11 22 11 22 22 10 23 24 23 24 24 12 25 26 25 26 26 8 13 27 13 27 27 28 29 30 29 30 30 9 31 32 31 32 32 3 10 10 4 5 5 16 37 38 37 38 38 17 18 18 19 39 39 20 40 40 21 41 41 21 42 42 20 43 43 109.5716 115.2384 121.818 119.1019 118.7953 114.5381 113.6972 111.8293 110.5207 111.4043 108.3229 110.6723 107.7184 108.0677 114.0408 110.1894 109.1049 107.9758 107.8927 107.4097 114.5253 109.3026 109.4633 109.556 107.2916 106.3763 113.09 111.6994 107.5838 108.011 108.8836 107.3947 110.3797 111.7956 110.9185 107.1208 107.7364 108.7278 110.2854 113.4936 107.9837 109.7357 108.5668 106.5886 122.2852 111.8548 125.757 124.7594 109.298 125.942 111.4855 102.9096 107.7388 111.951 111.7701 110.5724 120.5116 120.3389 119.1493 120.5755 119.5134 119.911 120.3161 119.0408 120.6392 119.9642 119.9943 120.0412 120.1965 119.8342 119.9689 119.7978 120.0695 120.1325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 15 15 14 14 14 14 14 14 33 33 33 10 10 33 33 34 34 34 35 35 35 9 9 9 11 11 11 22 22 22 8 8 8 11 11 11 22 22 22 8 8 8 9 9 9 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 5 5 8 8 27 27 2 2 37 37 38 38 15 15 18 18 15 15 17 17 16 16 39 39 16 16 40 40 17 17 41 41 18 18 42 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 14 14 15 15 15 10 10 10 10 10 10 14 14 14 14 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 10 4 5 16 37 38 8 13 27 8 13 27 2 4 2 4 9 31 32 9 31 32 10 23 24 10 23 24 10 23 24 12 25 26 12 25 26 12 25 26 28 29 30 28 29 30 28 29 30 5 13 27 5 13 27 5 13 27 6 31 32 6 31 32 6 31 32 1 3 1 3 1 3 17 18 17 18 17 18 19 39 19 39 20 40 20 40 21 41 21 41 21 42 21 42 20 43 20 43 19 43 19 -0.9885 -177.4952 -5.7092 174.5569 -88.973 150.8703 34.0099 105.8648 -132.0341 -14.4123 -80.3403 41.7608 159.3826 177.208 -2.5219 3.3947 -176.3352 169.8271 -66.5848 51.3451 -59.874 63.7141 -178.356 169.0154 47.4087 -70.2847 -67.509 170.8843 53.1909 51.2232 -70.3835 171.9231 -73.8284 49.5139 165.6573 162.2737 -74.3841 41.7593 44.3341 167.6764 -76.1802 -178.3913 62.4797 -59.0567 -55.002 -174.131 64.3326 62.7239 -56.405 -177.9414 -63.6652 172.1919 55.8675 59.157 -64.986 178.6896 174.961 50.818 -65.5064 -178.7179 55.5403 -60.5935 58.076 -67.6657 176.2004 -57.0081 177.2502 61.1163 -25.3245 158.3149 99.6504 -76.7102 -143.0599 40.5795 -93.4767 86.3862 21.2004 -158.9366 145.8746 -34.2625 179.6735 -0.2249 -0.1911 179.9106 -179.5905 -0.3041 0.2742 179.5607 0.039 179.8377 179.9369 -0.2644 -0.2062 -179.9678 -179.4811 0.7572 0.0322 179.8654 -179.7664 0.0668 0.0513 -179.7818 179.8126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.1714999999998 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5.975169 2.458274 0.000000 6.857392 2.493686 7.905582 3.446323 4.363497 7.667033 5.499420 6.092959 6.457473 5.573458 5.873977 6.437237 6.814549 3.256167 1.513784 0.000000 7.623579 3.377635 8.932985 4.784794 5.301677 7.959352 6.413888 7.001223 7.161330 6.599955 6.984381 6.856452 7.773386 4.389226 2.545877 1.417901 0.000000 7.286674 3.313502 7.976429 3.305847 4.646010 7.212020 4.983628 5.883443 5.865776 5.580353 5.103483 6.061752 6.985549 3.528231 2.545326 1.419813 2.446932 0.000000 8.662806 4.610617 9.898680 5.734646 6.292067 7.824954 6.827106 7.636112 7.321808 7.482792 7.389222 6.922831 8.749942 5.447291 3.846296 2.458686 1.412970 2.828315 0.000000 8.365338 4.561234 9.042196 4.570834 5.747535 7.060414 5.501743 6.623127 6.057243 6.598023 5.641435 6.133481 8.055461 4.777826 3.843602 2.456572 2.823408 1.412288 2.447955 0.000000 9.000442 5.097026 9.949634 5.648236 6.486574 7.380135 6.416987 7.466340 6.804886 7.483302 6.791388 6.574589 8.878192 5.610249 4.354473 2.840700 2.448207 2.450973 1.414486 1.415056 0.000000 4.801369 3.788831 5.084722 3.083125 2.734263 4.104785 1.110199 2.174453 2.167918 2.777937 2.166389 2.717395 4.216801 2.918337 4.614253 4.437664 5.308985 3.980465 5.729254 4.522045 5.381440 0.000000 3.119259 4.756102 3.546770 4.519849 2.761919 4.102548 2.196760 1.107607 2.702437 2.178757 3.516321 2.833463 2.753940 3.911124 6.072428 6.313009 7.033987 6.261966 7.639334 6.931949 7.593396 2.583314 0.000000 3.667907 5.598645 2.846953 4.585367 3.451286 4.859046 2.183302 1.108341 2.871028 2.178194 2.741807 3.770293 2.634229 4.413246 6.793379 7.121069 8.077617 6.829341 8.695517 7.547016 8.454460 3.085806 1.786005 0.000000 5.834200 6.698807 5.422076 5.804726 5.016962 2.717064 2.190170 2.705365 1.112190 4.237109 2.911003 2.184078 5.071686 5.707646 7.674636 7.480508 8.223676 6.901310 8.425107 7.136913 7.913937 3.081772 2.848330 2.585511 0.000000 6.726294 6.364257 6.525691 5.432293 5.205909 2.670720 2.187976 3.497548 1.106429 4.788767 2.651453 2.150202 5.987623 5.498728 7.043989 6.550068 7.245441 5.751386 7.235056 5.734839 6.521524 2.606221 3.774339 3.772516 1.776246 0.000000 3.266861 3.903471 2.682929 2.452916 2.083417 6.548506 2.822870 2.187790 4.304552 1.103675 2.810335 5.175830 2.134425 2.541220 4.937781 5.616894 6.801155 5.459385 7.686699 6.526561 7.568014 3.040703 3.086634 2.531964 4.560933 4.949164 0.000000 6.557764 5.663479 5.959570 3.969326 4.671947 5.009933 2.192834 3.522228 2.759992 4.181944 1.105451 4.102339 5.535306 4.551981 6.107463 5.830164 6.894516 4.842599 7.112708 5.144957 6.328704 2.523770 4.359430 3.760347 3.265928 2.400179 3.800087 0.000000 5.308529 4.701334 4.583463 2.688949 3.506219 5.967715 2.209697 2.853688 3.523449 2.887737 1.104066 4.769431 4.189721 3.384486 5.289166 5.456795 6.696116 4.751476 7.257403 5.511071 6.741093 2.503186 3.893873 3.117291 3.922344 3.682711 2.203372 1.777520 0.000000 5.793635 6.169071 4.699223 4.404666 4.581657 5.251239 2.201207 2.814467 2.844522 3.574572 1.107463 4.346795 4.585410 4.865791 6.916375 6.963904 8.080059 6.202116 8.487402 6.720986 7.872581 3.098084 3.783991 2.535699 2.768679 2.979687 3.164073 1.787290 1.797385 0.000000 5.017465 5.668403 5.675844 5.755356 4.285456 2.180170 2.830566 2.890314 2.190878 4.140990 4.319065 1.118181 4.886036 5.140154 6.787498 6.568257 6.966802 6.412542 7.203682 6.666038 7.060091 2.955006 2.150396 3.462013 2.574733 3.083698 4.941114 4.731417 5.026789 4.687240 0.000000 6.108238 5.373613 6.773096 5.437262 4.592472 2.102750 2.846908 3.679558 2.167543 4.758999 4.133940 1.107221 5.885074 4.990399 6.160709 5.578126 5.884591 5.222104 5.861051 5.192180 5.523775 2.513503 3.339931 4.429372 3.089082 2.469539 5.339127 4.151672 4.843639 4.782737 1.784152 0.000000 2.333075 2.372788 3.946161 3.235785 1.021298 6.268081 3.762232 3.011831 4.882381 2.154993 4.746709 4.835514 2.701912 2.070536 3.871390 4.599249 5.309351 5.113431 6.329971 6.163852 6.707906 3.319231 2.862795 3.943058 5.427751 5.711014 2.987910 5.512481 4.476200 5.410326 4.223319 4.687212 0.000000 7.586324 7.656254 8.168432 7.772148 6.677395 1.024630 4.699296 5.273261 3.401726 6.615724 5.904430 2.119638 7.449723 7.288759 8.507093 7.880343 7.992754 7.530812 7.770114 7.291271 7.416238 4.747126 4.696970 5.684958 3.708995 3.582095 7.284269 5.885096 6.812085 6.221423 2.584702 2.407090 6.625952 0.000000 7.260600 8.002109 7.388597 7.697707 6.612503 1.025477 4.208298 4.664598 2.738132 6.179377 5.233831 2.110695 6.895737 7.350768 8.961541 8.509293 8.876052 8.041470 8.802508 7.957277 8.350934 4.651005 4.233263 4.758160 2.539971 3.014755 6.757157 5.324563 6.241546 5.262412 2.556898 2.991715 6.706679 1.697906 0.000000 0.994822 5.394277 2.408236 5.644731 3.638625 7.830675 5.570204 4.095221 6.504659 3.296022 6.357561 6.617846 1.975672 4.842383 6.836509 7.801981 8.545006 8.264589 9.607746 9.356826 9.980683 5.743211 3.859550 4.252356 6.492071 7.534187 4.033920 7.400207 6.122866 6.484768 5.728202 6.958368 3.287827 8.265238 7.861866 0.000000 6.304427 2.052424 7.612462 3.747042 4.298916 9.020343 6.520420 6.626480 7.698344 5.661778 6.945015 7.664764 6.528175 3.267636 1.101264 2.179604 2.684539 3.444457 4.084689 4.618116 4.875643 5.572462 6.788887 7.622234 8.598670 8.032944 5.749441 7.190587 6.322408 7.938364 7.503094 6.951119 4.314136 9.228265 9.774051 7.115134 0.000000 6.177306 2.118647 6.943863 2.397563 3.876668 8.712126 5.685462 5.949601 7.006410 4.958252 5.742185 7.325806 6.004564 2.541176 1.103554 2.179111 3.405944 2.728909 4.591321 4.112002 4.874044 4.845762 6.396180 6.836586 7.862173 7.231810 4.724334 5.938450 4.971740 6.709967 7.313389 6.710222 4.316910 9.103827 9.399787 7.035154 1.812376 0.000000 7.602531 3.471799 9.128086 5.288445 5.521405 8.537459 7.046494 7.436968 7.826029 6.918075 7.724158 7.412914 7.935914 4.709124 2.749254 2.178749 1.097165 3.440851 2.178610 3.920573 3.442008 5.956923 7.370194 8.529800 8.854639 8.025454 7.208949 7.746811 7.399477 8.797422 7.376960 6.473151 5.354590 8.505349 9.438366 8.465009 2.453452 3.719806 0.000000 6.978401 3.347517 7.377756 2.580489 4.334610 7.256604 4.541273 5.441916 5.585135 5.067952 4.385327 6.051731 6.494053 3.160024 2.738698 2.174313 3.436136 1.095938 3.924186 2.184771 3.447807 3.673801 5.996229 6.291794 6.541453 5.465315 4.759433 4.149023 3.894383 5.449789 6.413045 5.362244 4.991202 7.713967 7.993809 7.942455 3.772020 2.533775 4.340479 0.000000 9.374018 5.435090 10.752901 6.759910 7.133159 8.316730 7.705991 8.475146 8.086962 8.363293 8.366391 7.524091 9.573074 6.375946 4.722870 3.449825 2.178379 3.924109 1.095801 3.441858 2.180247 6.613155 8.373770 9.548811 9.186329 8.010125 8.645728 8.089403 8.285645 9.454146 7.773057 6.437640 7.055472 8.134065 9.317989 10.292482 4.778665 5.536016 2.507887 5.019977 0.000000 8.881683 5.361257 9.317788 4.939813 6.264491 6.995833 5.509836 6.795152 5.944977 6.915415 5.435558 6.188582 8.421569 5.338679 4.719817 3.447692 3.919155 2.176001 3.441230 1.095750 2.179941 4.663906 7.198073 7.618931 6.983983 5.440085 6.743044 4.753510 5.389886 6.454921 6.867977 5.320099 6.789647 7.303327 7.851805 9.873884 5.575905 4.821616 5.016319 2.515980 4.347914 0.000000 9.922299 6.158179 10.835509 6.629197 7.435639 7.559155 7.051634 8.201387 7.239997 8.363531 7.411578 6.946291 9.779952 6.621807 5.450414 3.936640 3.441701 3.443970 2.180666 2.181855 1.095941 6.071429 8.298446 9.155560 8.339127 6.835055 8.457241 6.834845 7.470529 8.456159 7.534514 5.883250 7.650008 7.523505 8.546975 10.903952 5.951775 5.949898 4.347647 4.354653 2.512190 2.512579 0.000000 0.3298680 0.1815897 0.1374248 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= 240 240 240 240 240 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 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 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 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= 14535 NPrTT= 73660 LenC2= 12598 LenP2D= 39040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.10D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 245 246 246 246 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -993.418765019503 -993.357167056644 0.061597962860 -993.748434113610 -0.391267056967 -993.589380621559 0.159053492051 -993.878155522682 -0.288774901123 -993.929623292465 -0.051467769782 -993.931587827629 -0.001964535164 -993.932122695319 -0.000534867690 -993.932151673925 -0.000028978606 -993.932341385487 -0.000189711562 -993.932342517498 -0.000001132011 -993.932343619313 -0.000001101815 -993.932344583620 -0.000000964307 -993.932344712496 -0.000000128875 -993.932344721495 -0.000000008999 -993.932344721856 -0.000000000361 -993.932344721869 -0.000000000013 -993.932344721915 -0.000000000046 -993.932344722 18 9.904036353942e+02 -5.599955824667e+03 1.976250127587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.67118769e-01 7.35369632e-01 1.26982349e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027990000 0.008539322 0.012499057 0.003853345 0.022852928 0.021586043 0.036902994 -0.020944902 -0.000529127 0.001331975 -0.034792869 -0.033469680 -0.010939457 0.014922639 -0.002587453 0.007573712 0.010580992 0.001004774 0.005377888 -0.001239154 -0.004809015 0.004717080 0.005711241 -0.000541912 -0.007938875 0.001182713 0.004090740 -0.008690162 -0.002293406 0.002756403 -0.003912106 -0.002283529 -0.000903660 0.000107847 -0.005405432 -0.003023338 -0.001890973 0.009131457 -0.013584544 0.025255545 0.015946622 0.023025632 -0.024151873 -0.006692097 -0.011254341 0.013770916 -0.009015706 -0.005230603 -0.002240901 -0.006623085 0.007638684 0.001229280 0.006814754 -0.007146355 -0.005534788 -0.003833675 0.009973099 -0.002020122 0.010440984 -0.005634512 -0.009361312 0.007695492 0.004624333 -0.007165407 0.003602724 0.002224138 -0.000875267 0.002051140 0.007978155 0.003475566 -0.004341466 -0.001753796 0.007368574 -0.004009401 0.000913173 0.000194345 0.004022294 -0.003180022 0.002578919 -0.002405056 -0.005779242 0.000419816 0.005298856 -0.002887764 -0.004820098 -0.005136274 -0.003324891 0.006286399 -0.003608639 -0.001894754 -0.008569941 -0.014491441 0.007160823 -0.006218386 0.003269487 -0.002064737 -0.002464310 0.002271230 0.003005312 -0.001527643 0.011599774 0.006598675 0.011506467 -0.003180432 -0.004221496 0.004385685 -0.009764061 0.004247551 0.000970779 -0.006537440 -0.000302278 0.002140034 -0.001222970 -0.006118606 0.002785207 -0.005965917 0.001537880 0.004259672 0.000321708 -0.005323618 -0.003463994 -0.001920897 0.005275008 -0.001637240 0.005622003 -0.002957153 -0.005079192 0.003829488 0.002383418 0.036902994 0.009677060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -993.953585512423 -993.953605567478 -0.000020055055 -993.953626736319 -0.000021168841 -993.953627987973 -0.000001251654 -993.953628358724 -0.000000370751 -993.953629036901 -0.000000678177 -993.953629263391 -0.000000226490 -993.953629270123 -0.000000006732 -993.953629270339 -0.000000000216 -993.953629270333 0.000000000006 -993.953629270380 -0.000000000046 -993.953629270 11 9.891252181592e+02 -5.689115237473e+03 2.021843426019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.827339 -18.798090 -18.781182 -18.746767 -14.033562 -13.967659 -10.051316 -10.045917 -9.967534 -9.955928 -9.917564 -9.915630 -9.910593 -9.910481 -9.910024 -9.908369 -9.907306 -9.905218 -9.901875 -9.885671 -9.873111 -1.031776 -1.004346 -0.952370 -0.923923 -0.863143 -0.793107 -0.780251 -0.741781 -0.709731 -0.693512 -0.676709 -0.637848 -0.629877 -0.611986 -0.570758 -0.553309 -0.549405 -0.543569 -0.528119 -0.511092 -0.490120 -0.468306 -0.459159 -0.438017 -0.434905 -0.425322 -0.425080 -0.420074 -0.415202 -0.399471 -0.397140 -0.396534 -0.382813 -0.376663 -0.374301 -0.366002 -0.361633 -0.360152 -0.350493 -0.343052 -0.339744 -0.328154 -0.314683 -0.312271 -0.309305 -0.302314 -0.295806 -0.291630 -0.282873 -0.278856 -0.275998 -0.255934 -0.248363 -0.232748 -0.228919 -0.225694 -0.219429 -0.169529 -0.065570 -0.050148 -0.040542 -0.008305 0.019900 0.053493 0.064668 0.082817 0.085600 0.087325 0.095239 0.100479 0.101517 0.104133 0.119527 0.121978 0.126949 0.130906 0.134945 0.137337 0.139270 0.144368 0.152247 0.152934 0.156611 0.164808 0.167506 0.175514 0.180652 0.183154 0.187284 0.192594 0.196746 0.204350 0.207355 0.219867 0.224293 0.230525 0.237819 0.238924 0.255368 0.259238 0.263906 0.269403 0.275142 0.276660 0.283389 0.294678 0.300805 0.307283 0.308851 0.318759 0.324564 0.330334 0.337939 0.342446 0.348596 0.351304 0.355344 0.359327 0.365327 0.370214 0.378876 0.379755 0.385253 0.391373 0.396853 0.404369 0.406472 0.411467 0.425900 0.433183 0.438479 0.443711 0.453582 0.458452 0.469735 0.475720 0.480686 0.491041 0.495505 0.505304 0.511427 0.515129 0.518897 0.543655 0.551629 0.573397 0.597684 0.605447 0.610518 0.616471 0.622795 0.631799 0.645175 0.660835 0.672143 0.679828 0.700709 0.720398 0.722283 0.736633 0.772370 0.784017 0.787396 0.802784 0.807926 0.823419 0.829633 0.834909 0.840143 0.867412 0.885507 0.897018 0.909322 0.923114 0.938897 0.942449 0.956534 0.961558 0.980370 0.988686 0.989271 1.006978 1.017446 1.033091 1.045462 1.076058 1.083031 1.094617 1.109769 1.117314 1.128602 1.141317 1.147915 1.175338 1.177081 1.187665 1.224916 1.250704 1.260489 1.265282 1.307078 1.332116 1.336509 1.375442 1.431503 1.456174 1.482977 1.499906 1.613040 1.688816 1.721562 1.751711 22.298421 22.373773 22.400840 22.511372 22.520202 22.551346 22.586509 22.595586 22.614506 22.652358 22.661986 22.667099 22.676072 22.693602 22.773807 31.470409 31.495817 41.441398 41.520733 41.526113 41.556981 29.116270 29.116212 29.116856 29.117485 22.044945 22.050122 15.956366 15.959072 15.957468 15.957980 15.955408 15.960180 15.956283 15.955002 15.956143 15.955900 15.956816 15.954717 15.959174 15.957317 15.956593 2.506476 2.406517 2.855838 2.753048 2.027461 1.757880 1.501649 1.482678 1.551708 1.644778 1.607788 1.537992 1.656413 1.558676 1.709337 1.706959 1.432603 1.439674 1.582237 1.324631 1.479525 1.443393 1.331485 1.193964 1.240326 2.223764 1.304329 1.482023 1.429211 1.597443 1.536350 1.388126 1.738500 1.235897 1.336393 1.419337 1.591119 1.546966 1.767547 1.390797 1.207075 1.136944 1.288259 1.397337 1.708115 1.149304 1.586889 2.278604 1.400334 1.409314 1.175149 2.276033 2.267323 2.199844 1.151762 1.587376 2.087533 1.618272 2.338778 1.540614 1.375682 2.395770 1.579163 2.143959 1.186713 1.279472 1.485841 1.353830 1.256758 1.362804 1.279261 1.354070 1.176968 1.342691 1.803367 1.291064 1.643678 1.276950 1.263089 1.338576 1.194908 1.360028 1.253810 1.371394 1.577526 1.389648 1.452988 1.373697 1.408866 1.784236 1.564518 1.755338 1.395017 1.306458 1.238977 1.175423 1.467050 1.329024 1.498718 1.386388 1.626727 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0.81053 0.25622 0.84019 0.80601 0.76877 0.12369 0.15801 0.09950 1.17451 0.81432 0.80137 0.13310 0.83223 0.78207 0.85554 0.06198 0.15356 0.08337 1.17440 0.81407 0.74242 0.71564 0.73096 0.92688 0.93504 0.08839 0.13329 0.21576 1.17440 0.81403 0.75873 0.36718 0.82945 0.88606 0.87182 0.08105 -0.15553 -0.09557 1.17441 0.81407 0.75485 0.54461 0.81941 0.91782 0.86813 0.18554 0.12489 0.18682 1.17441 0.81402 0.75507 0.56506 0.82317 0.90870 0.87413 0.22102 0.03776 0.19375 1.17442 0.81416 0.75580 0.52054 0.82537 0.90515 0.87343 0.20901 0.00526 0.14305 1.17442 0.81414 0.75600 0.52159 0.81446 0.91639 0.87264 0.15146 0.06680 0.14217 1.17443 0.81417 0.75689 0.53147 0.81306 0.92758 0.85770 0.15368 0.14552 0.05917 0.51501 0.27757 0.51413 0.27167 0.51049 0.26602 0.51295 0.30861 0.51153 0.26473 0.50477 0.19977 0.51104 0.27372 0.51043 0.23894 0.51040 0.28645 0.51710 0.30102 0.51588 0.27058 0.48317 0.16994 0.50361 0.22388 0.50298 0.23798 0.47036 0.13997 0.51528 0.26356 0.50806 0.24677 0.51588 0.25157 0.51115 0.21562 0.51602 0.25702 0.51575 0.25515 0.51580 0.25432 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.434794 -0.288699 -0.214542 -0.309483 -0.388104 -0.567629 0.035800 -0.439794 -0.401713 -0.166187 -0.756457 -0.402204 0.148598 0.307935 -0.476870 0.468374 -0.390551 -0.367071 -0.226198 -0.230075 -0.233687 0.207419 0.214198 0.223489 0.178439 0.223738 0.295454 0.215243 0.250629 0.203154 0.181882 0.213541 0.346892 0.272517 0.259044 0.389676 0.221156 0.245165 0.232549 0.273221 0.226957 0.229107 0.229884 0.00000 -1.94661592e-01 1.73645293e-01 1.53080250e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4948 0.4414 3.8909 3.9470 -120.9240 -124.2030 -120.5314 1.5736 7.8441 -5.8042 0.9621 -2.3169 1.3547 1.5736 7.8441 -5.8042 -139.7178 -57.5680 47.9891 -67.1352 34.6001 75.6607 -15.3284 7.9433 51.1514 -17.2256 -6457.5593 -3413.9430 -993.5243 634.3334 -178.9273 200.7931 -116.6810 -154.8692 -31.7511 -1541.0649 -1119.2448 -579.3352 -49.2671 131.0030 117.8753 0 -993.9536293 4.093E-9 9.821E-6 0.7153191,-1.7225237,1.0072046,1.1699446,5.8318647,-4.3153121 C01 [X(C15H22N2O4)] -0.1946616 0.1736453 1.5308025 @ -0.000000850 0.000000398 -0.000007679 0.000014226 -0.000009859 0.000013792 0.000016252 0.000008052 -0.000002679 0.000001096 -0.000005309 -0.000000951 0.000002048 -0.000002862 0.000012020 0.000004022 -0.000006169 -0.000014454 0.000006113 -0.000002393 -0.000012397 -0.000006506 -0.000009300 -0.000013407 0.000012764 0.000008854 -0.000016521 0.000013315 0.000012827 0.000006950 -0.000014950 -0.000005810 0.000003136 -0.000006219 0.000003536 0.000020913 -0.000036381 -0.000006911 0.000024234 0.000010741 -0.000012272 -0.000001840 -0.000040716 0.000036853 0.000001980 0.000024887 0.000007634 -0.000020464 0.000000094 -0.000012644 0.000001561 -0.000011333 0.000015202 0.000009301 -0.000003785 0.000007361 -0.000011322 0.000008404 -0.000013999 -0.000005878 -0.000002011 -0.000004290 0.000008744 -0.000004255 -0.000003222 0.000002240 0.000000455 0.000009716 0.000008805 -0.000003583 -0.000005589 -0.000003158 -0.000001290 -0.000000573 0.000001181 0.000006240 -0.000001463 0.000008108 -0.000009711 -0.000005700 -0.000006390 0.000006121 0.000000008 0.000001348 0.000001930 -0.000005333 0.000006769 0.000003161 0.000000058 -0.000001859 0.000000687 -0.000006158 -0.000008583 0.000004208 0.000004233 0.000002936 -0.000005667 0.000000271 -0.000005217 -0.000006058 0.000001398 -0.000001120 0.000004311 -0.000005135 0.000007074 0.000003700 -0.000004274 -0.000000751 0.000008420 -0.000003813 -0.000003890 0.000002306 -0.000004147 -0.000003304 -0.000002019 0.000008467 -0.000000245 -0.000002497 0.000003232 0.000005479 0.000003175 0.000003589 0.000000166 -0.000004266 0.000003145 -0.000000926 0.000003421 0.000002388 -0.000003701 272.1714999999998 AuxInfo=1/0/N:11,21,19,20,17,18,9,12,8,15,7,16,10,13,14,6,5,1,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,14.3,15.3,19.1,20.1/rA:43OOO1O1NNCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s7;s6s9;s1s3s10;s2s4s5;s2;s15;s16;s16;s17;s18;s19s20;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s5;s6;s6;s1;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000151264 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.1714999999998 0 1 AuxInfo=1/0/N:11,21,19,20,17,18,9,12,8,15,7,16,10,13,14,6,5,1,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,14.3,15.3,19.1,20.1/rA:43OOO1O1NNCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s7;s6s9;s1s3s10;s2s4s5;s2;s15;s16;s16;s17;s18;s19s20;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s5;s6;s6;s1;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13037.inp" -scrdir="/scratch/" chk=000151264-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 000151264 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000160 0.000048 0.080836 0.026424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.980444e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1684.1929478001 254 592 254 79 79 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 0 272.1714999999998 AuxInfo=1/0/N:11,21,19,20,17,18,9,12,8,15,7,16,10,13,14,6,5,1,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,14.3,15.3,19.1,20.1/rA:43OOO1O1NNCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s7;s6s9;s1s3s10;s2s4s5;s2;s15;s16;s16;s17;s18;s19s20;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s5;s6;s6;s1;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.492840 0.000000 2.324917 5.749635 0.000000 4.745759 2.365642 4.966321 0.000000 2.657129 2.269228 3.641381 2.349578 0.000000 7.138475 7.345700 7.476386 7.181642 6.188896 0.000000 4.715051 4.645949 4.571219 3.628226 3.133335 3.891392 0.000000 3.315158 4.595864 3.170400 3.829005 2.528678 4.537260 1.552960 0.000000 5.725706 5.879716 5.621451 5.109960 4.460310 2.480147 1.554606 2.553641 0.000000 2.429966 3.665937 2.472027 2.897160 1.464827 5.962415 2.615787 1.565276 3.966493 0.000000 5.549512 5.233343 4.856243 3.527879 3.889432 5.009318 1.547574 2.561414 2.551556 3.183706 0.000000 5.848582 5.917503 6.282076 5.760824 4.717182 1.478173 2.606357 3.233755 1.543919 4.563214 3.932107 0.000000 1.405906 4.614733 1.247203 4.146001 2.475799 6.835287 3.914995 2.501608 5.052309 1.526537 4.468482 5.533720 0.000000 3.900901 1.406949 4.672989 1.261878 1.375163 6.807269 3.582679 3.495620 4.989656 2.482104 3.993374 5.340073 3.630784 0.000000 5.952656 1.503305 7.040164 2.788680 3.648213 8.220363 5.562610 5.806703 6.764175 4.930239 5.903105 6.854951 5.975169 2.458273 0.000000 6.857392 2.493687 7.905582 3.446324 4.363497 7.667033 5.499420 6.092959 6.457473 5.573458 5.873977 6.437237 6.814550 3.256167 1.513785 0.000000 7.623579 3.377635 8.932986 4.784795 5.301678 7.959352 6.413889 7.001223 7.161330 6.599955 6.984381 6.856452 7.773386 4.389226 2.545878 1.417901 0.000000 7.286673 3.313502 7.976429 3.305846 4.646010 7.212020 4.983628 5.883442 5.865776 5.580353 5.103482 6.061752 6.985549 3.528231 2.545327 1.419813 2.446933 0.000000 8.662806 4.610617 9.898680 5.734646 6.292067 7.824955 6.827106 7.636112 7.321808 7.482793 7.389222 6.922832 8.749942 5.447291 3.846296 2.458685 1.412970 2.828316 0.000000 8.365338 4.561234 9.042196 4.570834 5.747535 7.060414 5.501743 6.623126 6.057243 6.598023 5.641435 6.133482 8.055461 4.777825 3.843602 2.456571 2.823408 1.412288 2.447956 0.000000 9.000441 5.097026 9.949634 5.648236 6.486574 7.380135 6.416987 7.466340 6.804886 7.483303 6.791388 6.574589 8.878192 5.610249 4.354473 2.840699 2.448206 2.450973 1.414486 1.415056 0.000000 4.801369 3.788831 5.084722 3.083125 2.734263 4.104785 1.110200 2.174452 2.167918 2.777937 2.166389 2.717395 4.216802 2.918337 4.614253 4.437664 5.308985 3.980465 5.729254 4.522045 5.381440 0.000000 3.119258 4.756102 3.546770 4.519849 2.761918 4.102548 2.196761 1.107607 2.702437 2.178758 3.516322 2.833463 2.753940 3.911124 6.072428 6.313009 7.033987 6.261966 7.639334 6.931949 7.593396 2.583315 0.000000 3.667906 5.598645 2.846953 4.585367 3.451285 4.859047 2.183302 1.108341 2.871028 2.178193 2.741808 3.770293 2.634229 4.413246 6.793379 7.121069 8.077618 6.829340 8.695517 7.547016 8.454460 3.085806 1.786006 0.000000 5.834199 6.698806 5.422075 5.804725 5.016961 2.717065 2.190170 2.705364 1.112190 4.237109 2.911003 2.184078 5.071686 5.707646 7.674636 7.480507 8.223676 6.901309 8.425107 7.136913 7.913937 3.081772 2.848330 2.585511 0.000000 6.726294 6.364257 6.525691 5.432293 5.205909 2.670720 2.187977 3.497548 1.106430 4.788768 2.651453 2.150203 5.987624 5.498729 7.043990 6.550068 7.245442 5.751386 7.235057 5.734840 6.521524 2.606221 3.774340 3.772516 1.776247 0.000000 3.266860 3.903471 2.682929 2.452916 2.083417 6.548507 2.822871 2.187790 4.304552 1.103675 2.810336 5.175830 2.134424 2.541220 4.937781 5.616895 6.801156 5.459385 7.686699 6.526561 7.568014 3.040703 3.086635 2.531964 4.560933 4.949164 0.000000 6.557764 5.663479 5.959569 3.969326 4.671946 5.009934 2.192834 3.522227 2.759992 4.181944 1.105451 4.102339 5.535306 4.551981 6.107463 5.830164 6.894516 4.842598 7.112708 5.144957 6.328704 2.523770 4.359430 3.760347 3.265929 2.400179 3.800087 0.000000 5.308529 4.701334 4.583463 2.688948 3.506219 5.967716 2.209697 2.853688 3.523449 2.887737 1.104066 4.769431 4.189721 3.384487 5.289166 5.456795 6.696116 4.751476 7.257403 5.511071 6.741093 2.503186 3.893874 3.117291 3.922344 3.682711 2.203372 1.777520 0.000000 5.793635 6.169071 4.699222 4.404666 4.581657 5.251239 2.201206 2.814466 2.844522 3.574572 1.107464 4.346795 4.585409 4.865791 6.916375 6.963905 8.080060 6.202116 8.487403 6.720986 7.872581 3.098084 3.783991 2.535698 2.768679 2.979687 3.164073 1.787290 1.797386 0.000000 5.017465 5.668403 5.675844 5.755356 4.285456 2.180170 2.830566 2.890314 2.190878 4.140990 4.319066 1.118181 4.886036 5.140154 6.787498 6.568257 6.966802 6.412542 7.203682 6.666038 7.060092 2.955006 2.150395 3.462013 2.574733 3.083699 4.941114 4.731417 5.026790 4.687240 0.000000 6.108238 5.373613 6.773096 5.437262 4.592472 2.102750 2.846908 3.679558 2.167543 4.758999 4.133940 1.107221 5.885074 4.990399 6.160709 5.578126 5.884592 5.222104 5.861052 5.192180 5.523776 2.513503 3.339931 4.429372 3.089082 2.469539 5.339128 4.151672 4.843639 4.782736 1.784153 0.000000 2.333075 2.372788 3.946161 3.235785 1.021299 6.268081 3.762232 3.011832 4.882381 2.154994 4.746709 4.835514 2.701913 2.070536 3.871390 4.599249 5.309352 5.113431 6.329970 6.163851 6.707906 3.319231 2.862795 3.943058 5.427751 5.711015 2.987910 5.512482 4.476201 5.410327 4.223319 4.687212 0.000000 7.586324 7.656253 8.168432 7.772147 6.677394 1.024629 4.699296 5.273260 3.401725 6.615724 5.904430 2.119637 7.449723 7.288758 8.507093 7.880342 7.992754 7.530811 7.770114 7.291271 7.416237 4.747125 4.696970 5.684957 3.708994 3.582094 7.284269 5.885096 6.812085 6.221422 2.584702 2.407089 6.625952 0.000000 7.260600 8.002108 7.388597 7.697706 6.612502 1.025477 4.208298 4.664598 2.738131 6.179377 5.233831 2.110694 6.895737 7.350768 8.961541 8.509292 8.876052 8.041469 8.802508 7.957276 8.350933 4.651004 4.233262 4.758160 2.539970 3.014755 6.757157 5.324563 6.241546 5.262411 2.556898 2.991714 6.706679 1.697906 0.000000 0.994822 5.394276 2.408236 5.644730 3.638624 7.830675 5.570204 4.095221 6.504658 3.296021 6.357561 6.617846 1.975671 4.842383 6.836508 7.801981 8.545006 8.264588 9.607746 9.356825 9.980682 5.743210 3.859549 4.252356 6.492070 7.534187 4.033919 7.400206 6.122866 6.484767 5.728202 6.958368 3.287827 8.265237 7.861865 0.000000 6.304427 2.052425 7.612462 3.747042 4.298917 9.020343 6.520420 6.626480 7.698344 5.661779 6.945016 7.664764 6.528176 3.267636 1.101264 2.179605 2.684540 3.444458 4.084689 4.618116 4.875643 5.572462 6.788888 7.622234 8.598671 8.032944 5.749441 7.190587 6.322408 7.938365 7.503094 6.951119 4.314136 9.228265 9.774051 7.115134 0.000000 6.177305 2.118647 6.943863 2.397563 3.876669 8.712126 5.685462 5.949601 7.006409 4.958252 5.742185 7.325806 6.004564 2.541176 1.103554 2.179112 3.405944 2.728909 4.591322 4.112002 4.874045 4.845762 6.396180 6.836586 7.862172 7.231810 4.724334 5.938450 4.971739 6.709967 7.313389 6.710222 4.316910 9.103826 9.399787 7.035154 1.812376 0.000000 7.602531 3.471799 9.128086 5.288445 5.521405 8.537459 7.046494 7.436967 7.826028 6.918075 7.724157 7.412914 7.935914 4.709123 2.749254 2.178748 1.097164 3.440850 2.178609 3.920572 3.442007 5.956923 7.370194 8.529800 8.854638 8.025454 7.208949 7.746810 7.399477 8.797422 7.376960 6.473151 5.354589 8.505348 9.438365 8.465009 2.453452 3.719806 0.000000 6.978401 3.347518 7.377756 2.580489 4.334610 7.256604 4.541272 5.441915 5.585134 5.067952 4.385327 6.051731 6.494053 3.160024 2.738699 2.174314 3.436137 1.095938 3.924186 2.184771 3.447807 3.673800 5.996230 6.291793 6.541452 5.465315 4.759433 4.149023 3.894382 5.449789 6.413045 5.362244 4.991202 7.713967 7.993808 7.942454 3.772020 2.533776 4.340479 0.000000 9.374018 5.435091 10.752901 6.759910 7.133159 8.316731 7.705991 8.475146 8.086962 8.363293 8.366391 7.524091 9.573075 6.375946 4.722871 3.449824 2.178379 3.924109 1.095801 3.441857 2.180246 6.613155 8.373771 9.548811 9.186329 8.010126 8.645728 8.089403 8.285645 9.454146 7.773057 6.437640 7.055472 8.134065 9.317988 10.292482 4.778665 5.536016 2.507887 5.019977 0.000000 8.881682 5.361257 9.317788 4.939813 6.264491 6.995833 5.509836 6.795151 5.944977 6.915416 5.435558 6.188582 8.421569 5.338679 4.719817 3.447691 3.919155 2.176000 3.441230 1.095750 2.179941 4.663906 7.198074 7.618931 6.983983 5.440085 6.743045 4.753510 5.389886 6.454921 6.867977 5.320099 6.789647 7.303327 7.851805 9.873883 5.575905 4.821616 5.016319 2.515980 4.347914 0.000000 9.922298 6.158180 10.835509 6.629197 7.435639 7.559155 7.051634 8.201387 7.239998 8.363531 7.411578 6.946291 9.779953 6.621807 5.450414 3.936639 3.441700 3.443970 2.180666 2.181856 1.095941 6.071429 8.298446 9.155560 8.339127 6.835056 8.457242 6.834845 7.470529 8.456160 7.534514 5.883250 7.650008 7.523505 8.546974 10.903952 5.951775 5.949898 4.347646 4.354653 2.512189 2.512580 0.000000 C15H22N2O4 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 0 272.1714999999998 AuxInfo=1/0/N:11,21,19,20,17,18,9,12,8,15,7,16,10,13,14,6,5,1,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,14.3,15.3,19.1,20.1/rA:43OOO1O1NNCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s7;s6s9;s1s3s10;s2s4s5;s2;s15;s16;s16;s17;s18;s19s20;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s5;s6;s6;s1;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3298680 0.1815897 0.1374248 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= 14535 NPrTT= 73660 LenC2= 12598 LenP2D= 39040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.10D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 244 244 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -993.459444201866 -993.322881902855 0.136562299011 -993.724364317761 -0.401482414906 -993.692638789841 0.031725527920 -993.893455336214 -0.200816546373 -993.950694736276 -0.057239400062 -993.952741442539 -0.002046706263 -993.953453921577 -0.000712479038 -993.953506450901 -0.000052529324 -993.953598617550 -0.000092166650 -993.953598278543 0.000000339008 -993.953599605071 -0.000001326528 -993.953599727576 -0.000000122506 -993.953599805340 -0.000000077763 -993.953599814940 -0.000000009601 -993.953599815283 -0.000000000343 -993.953599815302 -0.000000000019 -993.953599815322 -0.000000000020 -993.953599815 18 9.891252825693e+02 -5.689115421132e+03 2.021843590947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532917029. IVT= 216164 IEndB= 216164 NGot= 2818572288 MDV= 2293945820 LenX= 2293945820 LenY= 2293880863 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= 32385 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= 2818571600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713475. 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= 32385 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= 1.38D-14 1.00D-09 XBig12= 2.34D+02 5.87D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.15D+02 3.82D+00. 129 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 3.25D-01 6.87D-02. 129 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.48D-04 1.20D-03. 77 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.51D-08 1.71D-05. 6 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.77D-12 1.67D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 7.21D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 602 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.727 23.009 184.413 -16.132 11.461 166.378 314.103 44.468 298.636 -48.587 32.255 335.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3073S Sat Sep 2 18:00:05 2017 -18.82734 -18.79809 -18.78118 -18.74676 -14.03356 -13.96766 -10.05132 -10.04592 -9.96753 -9.95592 -9.91757 -9.91563 -9.91059 -9.91048 -9.91003 -9.90836 -9.90730 -9.90522 -9.90187 -9.88567 -9.87311 -1.03178 -1.00434 -0.95237 -0.92392 -0.86314 -0.79311 -0.78026 -0.74178 -0.70973 -0.69351 -0.67671 -0.63785 -0.62988 -0.61198 -0.57076 -0.55331 -0.54940 -0.54357 -0.52812 -0.51109 -0.49012 -0.46831 -0.45916 -0.43801 -0.43490 -0.42532 -0.42508 -0.42007 -0.41520 -0.39947 -0.39714 -0.39653 -0.38281 -0.37666 -0.37430 -0.36600 -0.36163 -0.36015 -0.35049 -0.34305 -0.33974 -0.32815 -0.31468 -0.31227 -0.30930 -0.30231 -0.29581 -0.29163 -0.28287 -0.27885 -0.27600 -0.25593 -0.24836 -0.23275 -0.22891 -0.22569 -0.21943 -0.16953 -0.06557 -0.05014 -0.04054 -0.00830 0.01990 0.05349 0.06467 0.08282 0.08560 0.08733 0.09523 0.10047 0.10152 0.10413 0.11953 0.12198 0.12694 0.13091 0.13495 0.13733 0.13928 0.14436 0.15225 0.15293 0.15661 0.16481 0.16751 0.17552 0.18065 0.18315 0.18728 0.19261 0.19676 0.20435 0.20736 0.21987 0.22430 0.23052 0.23782 0.23894 0.25537 0.25925 0.26391 0.26943 0.27516 0.27664 0.28340 0.29469 0.30082 0.30729 0.30884 0.31877 0.32455 0.33035 0.33795 0.34245 0.34860 0.35129 0.35534 0.35933 0.36532 0.37020 0.37887 0.37976 0.38526 0.39136 0.39683 0.40435 0.40647 0.41143 0.42591 0.43320 0.43849 0.44371 0.45357 0.45845 0.46974 0.47573 0.48068 0.49104 0.49548 0.50531 0.51142 0.51513 0.51890 0.54364 0.55163 0.57340 0.59767 0.60543 0.61050 0.61647 0.62277 0.63178 0.64518 0.66084 0.67214 0.67979 0.70070 0.72039 0.72228 0.73662 0.77239 0.78401 0.78742 0.80277 0.80793 0.82343 0.82962 0.83491 0.84014 0.86741 0.88552 0.89703 0.90933 0.92311 0.93888 0.94245 0.95654 0.96157 0.98037 0.98870 0.98928 1.00698 1.01748 1.03312 1.04546 1.07607 1.08304 1.09463 1.10978 1.11732 1.12860 1.14132 1.14792 1.17534 1.17707 1.18767 1.22492 1.25071 1.26048 1.26528 1.30708 1.33212 1.33651 1.37543 1.43151 1.45617 1.48296 1.49990 1.61304 1.68883 1.72155 1.75171 22.29842 22.37377 22.40084 22.51137 22.52020 22.55135 22.58651 22.59559 22.61451 22.65236 22.66199 22.66710 22.67607 22.69361 22.77381 31.47041 31.49582 41.44139 41.52073 41.52611 41.55699 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.434799 -0.288682 -0.214529 -0.309466 -0.388193 -0.567625 0.035896 -0.439808 -0.401778 -0.165916 -0.756552 -0.402192 0.148538 0.307793 -0.476689 0.468289 -0.390591 -0.366987 -0.226167 -0.230110 -0.233676 0.207409 0.214167 0.223497 0.178441 0.223756 0.295390 0.215260 0.250653 0.203167 0.181890 0.213535 0.346912 0.272506 0.259039 0.389678 0.221139 0.245117 0.232545 0.273177 0.226954 0.229138 0.229874 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 O O O O N N C C C C C C C C C C C C C C C -0.045121 -0.288682 -0.214529 -0.309466 -0.041281 -0.036081 0.243305 -0.002145 0.000420 0.129474 -0.087471 -0.006767 0.148538 0.307793 -0.010433 0.468289 -0.158045 -0.093810 0.000787 -0.000972 -0.003802 0.00000 1.08756519e-01 2.45150070e-01 -1.52945628e+00 2.02727146e+02 2.30092345e+01 1.84413490e+02 -1.61321455e+01 1.14613601e+01 1.66377653e+02 -9.1927 -4.7010 -0.0007 -0.0003 0.0003 4.5744 12.1699 15.9695 29.4668 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 5.7953 15.7416 29.0433 32.7890 37.9973 49.2198 53.9736 73.3074 83.1195 93.6250 116.7735 137.4889 155.1444 176.1550 216.5033 226.4258 236.6589 253.9023 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