Gaussian 09 GINC-KIMIK2124 CBGUSER 000032773 EM64L-G09RevD.01 30-Apr-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 283.6476999999998 0 1 AuxInfo=1/0/N:19,20,11,8,6,9,5,21,17,18,13,7,10,15,16,12,14,1,4,3,2/E:(1,2)(9,10)(14,15)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,21.1/rA:48ClO1NNCCCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s8;s3;s3;s2s4s10;s1s9;s4;s14;s14;s15;s16;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20808.inp" -scrdir="/scratch/" chk=000032773.chk nprocshared=8 mem=31GB #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 000032773 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 13 12 7 10 11 12 14 39 6 7 22 23 8 24 25 26 27 9 28 29 13 30 31 12 32 33 34 35 36 37 38 15 16 17 19 18 20 21 40 21 41 42 43 44 45 46 47 48 1.7785 1.2269 1.4579 1.4641 1.4641 1.3934 1.4153 1.0181 1.5318 1.5297 1.096 1.0975 1.5312 1.0967 1.0963 1.0974 1.0979 1.5317 1.0966 1.0956 1.5255 1.0971 1.0969 1.5189 1.0978 1.0971 1.0961 1.0962 1.0946 1.0941 1.0943 1.395 1.3949 1.3949 1.4945 1.3949 1.4945 1.3947 1.0868 1.395 1.0867 1.0949 1.0952 1.0956 1.0934 1.0942 1.0965 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 A87 7 7 10 12 12 14 6 6 6 7 7 22 5 5 5 8 8 24 3 3 3 5 5 26 6 6 6 9 9 28 8 8 8 13 13 30 3 3 3 12 12 32 3 3 3 34 34 35 2 2 4 1 1 1 9 9 37 4 4 15 14 14 17 14 14 18 15 15 21 16 16 21 15 15 15 42 42 43 16 16 16 45 45 46 17 17 18 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 10 11 11 14 39 39 7 22 23 22 23 23 8 24 25 24 25 25 5 26 27 26 27 27 9 28 29 28 29 29 13 30 31 30 31 31 12 32 33 32 33 33 34 35 36 35 36 36 4 10 10 9 37 38 37 38 38 15 16 16 17 19 19 18 20 20 21 40 40 21 41 41 42 43 44 43 44 44 45 46 47 46 47 47 18 48 48 110.6319 110.6234 110.2744 127.5917 114.4892 114.0795 113.117 109.7544 108.9249 110.6208 108.0643 106.0884 111.2146 109.5876 110.1033 109.5255 109.0348 107.2887 111.9535 110.9693 111.5843 106.4344 109.9278 105.6632 111.2026 109.5321 108.7831 109.5386 110.4413 107.2543 113.2907 109.5289 109.2441 109.5398 108.3357 106.6818 109.4299 110.7934 111.6462 105.3349 111.8301 107.6183 110.3598 112.2134 111.4775 108.1021 105.9989 108.4369 127.1626 122.6157 110.221 112.0915 107.5428 107.6976 110.2591 110.8699 108.2278 120.0034 120.0064 119.9902 120.0075 121.2504 118.7421 120.0002 121.248 118.7518 120.0 120.9835 119.0164 120.0018 120.8792 119.1188 110.4047 110.7336 111.7693 109.4067 107.4842 106.9163 110.8554 112.0363 110.6722 110.0307 107.3318 105.6897 120.0003 120.0098 119.9899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 14 14 39 39 12 12 39 39 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 3 3 32 32 33 33 4 4 16 16 4 4 15 15 14 14 19 19 14 14 14 17 17 17 14 14 20 20 14 14 14 18 18 18 15 15 40 40 16 16 41 41 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 5 26 27 5 26 27 12 32 33 12 32 33 34 35 36 34 35 36 2 10 2 10 15 16 15 16 8 24 25 8 24 25 8 24 25 3 26 27 3 26 27 3 26 27 9 28 29 9 28 29 9 28 29 13 30 31 13 30 31 13 30 31 1 37 38 1 37 38 1 37 38 2 4 2 4 2 4 17 19 17 19 18 20 18 20 21 40 21 40 42 43 44 42 43 44 21 41 21 41 45 46 47 45 46 47 18 48 18 48 17 48 17 48 156.6367 37.876 -79.6759 -80.8624 160.3769 42.8249 -77.2938 166.9898 47.0541 160.0018 44.2854 -75.6502 177.684 -61.6836 60.172 -59.6067 61.0257 -177.1187 -0.3001 179.9977 -156.718 23.5798 -120.0033 60.0434 36.4951 -143.4582 -177.1084 -55.8652 61.9193 58.8235 -179.9334 -62.1488 -56.9239 64.3192 -177.8962 -59.2547 62.1567 176.1324 64.3381 -174.2505 -60.2747 -179.9293 -58.5179 55.4579 -178.8554 59.93 -57.0112 59.8652 -61.3494 -178.2907 -57.258 -178.4726 64.5862 -176.7134 60.6679 -55.8467 -55.5026 -178.1213 65.3641 62.412 -60.2067 -176.7213 -60.9348 179.2923 59.4538 61.6778 -58.0951 -177.9335 177.6866 57.9137 -61.9248 -29.7117 150.0065 89.4362 -90.8456 -153.9522 25.7661 -179.9468 0.0141 0.0065 179.9674 179.9509 -0.0455 -0.0024 -179.9988 -0.0077 179.9357 -179.9696 -0.0263 -67.2831 54.041 173.1311 112.6783 -125.9976 -6.9075 -0.0005 179.8534 179.996 -0.1501 -84.5371 38.8044 156.4848 95.4664 -141.1921 -23.5117 0.0048 -179.976 -179.9396 0.0796 -0.0007 179.9801 -179.8571 0.1236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 288 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 48 48 48 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= 17020 NPrTT= 83957 LenC2= 14222 LenP2D= 43548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.53D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00154 0.00169 0.00287 0.00311 0.00338 0.00348 0.00416 0.00506 0.00624 0.00832 0.00899 0.01574 0.01643 0.01767 0.01998 0.02016 0.02118 0.02151 0.02158 0.02174 0.02255 0.02316 0.03101 0.03349 0.03416 0.03499 0.03536 0.04278 0.04504 0.04705 0.04807 0.04827 0.04900 0.04942 0.05211 0.05451 0.05608 0.06547 0.07007 0.07062 0.07117 0.07247 0.07293 0.07471 0.08226 0.08303 0.08443 0.08670 0.09247 0.10073 0.11933 0.12216 0.12276 0.12442 0.12757 0.13060 0.14067 0.15243 0.15457 0.15894 0.15921 0.15944 0.15965 0.15998 0.16001 0.16014 0.16022 0.16037 0.16079 0.16146 0.16364 0.18518 0.19393 0.20149 0.21435 0.21733 0.21834 0.21909 0.21984 0.22119 0.22844 0.23549 0.23882 0.24450 0.24674 0.25045 0.25124 0.25845 0.26556 0.29110 0.29287 0.29570 0.29877 0.30227 0.32020 0.32978 0.33290 0.33392 0.33553 0.33704 0.33822 0.33952 0.34017 0.34029 0.34051 0.34063 0.34068 0.34097 0.34153 0.34172 0.34197 0.34211 0.34269 0.34290 0.34323 0.34344 0.34388 0.34460 0.34572 0.35164 0.35190 0.35273 0.35594 0.36514 0.37731 0.37930 0.40172 0.42519 0.42791 0.44882 0.45185 0.45949 0.46417 0.46652 0.48059 0.56013 0.89665 RFO step: Lambda=-1.27411730D-08. 1 2 0.00131776 0.00000069 0.00000036 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 3.59841 2.38322 2.80161 2.77320 2.78525 2.64299 2.72249 1.93503 2.91753 2.91865 2.09500 2.09696 2.91736 2.09852 2.09124 2.09186 2.12065 2.91746 2.09951 2.09386 2.88570 2.09164 2.10184 2.92592 2.09274 2.12868 2.08742 2.11768 2.08392 2.07987 2.08182 2.69777 2.69340 2.67194 2.87062 2.67984 2.86164 2.66810 2.07152 2.66457 2.07156 2.09628 2.08988 2.08384 2.08852 2.09135 2.08487 2.07025 1.97952 1.99220 1.96473 2.20916 2.02526 2.03657 1.97070 1.91323 1.91891 1.92624 1.88218 1.84838 1.96834 1.90394 1.89725 1.91626 1.92798 1.84586 1.97885 1.87653 1.93919 1.88618 1.91177 1.86686 1.96166 1.91667 1.91542 1.90782 1.90128 1.85804 2.00348 1.91903 1.90502 1.91236 1.86266 1.85472 1.96449 1.88677 1.96718 1.86308 1.91286 1.86348 1.91304 1.97938 1.92222 1.88816 1.87729 1.88063 2.15732 2.14802 1.97737 1.94280 1.81992 1.82554 1.96742 1.96766 1.92980 2.05233 2.10974 2.12038 2.07162 2.10871 2.10280 2.05719 2.13132 2.09436 2.10657 2.08028 2.09624 2.11947 2.07143 2.09217 1.96002 1.94475 1.93236 1.87053 1.86666 1.88573 1.93026 1.94057 1.93427 1.86279 1.90398 1.88995 2.09072 2.09622 2.09622 2.79097 0.70715 -1.33017 -1.21051 2.98886 0.95154 -1.14189 3.08793 1.03249 2.84599 0.79263 -1.26281 3.05410 -1.11701 0.99201 -0.94014 1.17193 -3.00223 -0.07068 3.03848 -3.03855 0.07060 -2.15957 1.02291 0.80732 -2.29339 3.09158 -1.05755 0.94735 0.93629 3.07034 -1.20794 -1.08884 1.04522 3.05012 -1.06173 1.01655 3.04451 1.08636 -3.11855 -1.09058 3.09782 -1.10708 0.92088 -3.13113 1.02424 -1.01254 1.02494 -1.10288 -3.13966 -1.00416 -3.13197 1.11443 -3.09975 1.01802 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0.00008 0.00046 0.00045 0.00046 0.00044 0.00042 0.00043 0.00045 0.00043 0.00044 -0.00021 -0.00023 -0.00022 -0.00025 -0.00027 -0.00026 -0.00024 -0.00026 -0.00025 -0.00039 -0.00034 -0.00037 -0.00038 -0.00034 -0.00036 -0.00035 -0.00031 -0.00033 -0.00016 -0.00019 -0.00008 -0.00018 -0.00022 -0.00011 -0.00017 -0.00021 -0.00010 -0.00023 -0.00041 -0.00020 -0.00037 -0.00015 -0.00032 -0.00010 0.00000 -0.00008 0.00002 0.00009 0.00002 0.00007 0.00000 0.00007 0.00007 -0.00003 -0.00004 0.00087 0.00087 0.00086 0.00098 0.00098 0.00097 -0.00005 -0.00002 0.00002 0.00005 -0.00016 -0.00020 -0.00015 -0.00024 -0.00027 -0.00022 -0.00005 -0.00001 -0.00005 -0.00001 0.00004 0.00000 0.00002 -0.00003 -0.00007 0.00000 -0.00007 0.00007 0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00009 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00006 0.00002 -0.00003 0.00003 0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00005 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00006 0.00001 0.00001 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00003 0.00003 0.00006 -0.00004 -0.00004 -0.00003 -0.00003 0.00004 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00058 0.00055 0.00056 0.00047 0.00043 0.00045 -0.00048 -0.00049 -0.00050 -0.00037 -0.00038 -0.00039 0.00017 0.00018 0.00016 0.00002 0.00003 0.00001 -0.00015 0.00007 0.00002 0.00025 0.00020 0.00019 0.00003 0.00001 -0.00005 0.00000 0.00003 -0.00001 0.00004 0.00007 -0.00002 0.00003 0.00007 0.00042 0.00045 0.00043 0.00037 0.00041 0.00038 0.00039 0.00043 0.00041 -0.00023 -0.00025 -0.00025 -0.00026 -0.00028 -0.00028 -0.00027 -0.00029 -0.00029 -0.00040 -0.00035 -0.00037 -0.00039 -0.00035 -0.00037 -0.00035 -0.00031 -0.00033 -0.00020 -0.00022 -0.00012 -0.00022 -0.00025 -0.00015 -0.00021 -0.00024 -0.00013 -0.00093 -0.00115 -0.00093 -0.00115 -0.00087 -0.00109 -0.00010 0.00000 -0.00009 0.00002 0.00009 -0.00002 0.00007 -0.00003 0.00007 0.00008 -0.00004 -0.00003 0.00097 0.00096 0.00094 0.00108 0.00106 0.00105 -0.00004 -0.00002 0.00006 0.00008 -0.00022 -0.00024 -0.00019 -0.00032 -0.00034 -0.00029 -0.00003 -0.00001 -0.00004 -0.00003 0.00002 0.00000 0.00000 -0.00002 3.59834 2.38322 2.80155 2.77327 2.78529 2.64300 2.72248 1.93502 2.91755 2.91865 2.09500 2.09696 2.91737 2.09851 2.09123 2.09188 2.12067 2.91747 2.09951 2.09386 2.88574 2.09163 2.10184 2.92588 2.09271 2.12867 2.08741 2.11768 2.08393 2.07987 2.08182 2.69776 2.69341 2.67194 2.87062 2.67984 2.86163 2.66810 2.07152 2.66458 2.07156 2.09627 2.08989 2.08384 2.08852 2.09134 2.08488 2.07026 1.97944 1.99219 1.96471 2.20915 2.02523 2.03659 1.97069 1.91321 1.91892 1.92622 1.88221 1.84839 1.96833 1.90395 1.89726 1.91630 1.92792 1.84589 1.97882 1.87655 1.93920 1.88621 1.91176 1.86683 1.96168 1.91665 1.91537 1.90784 1.90128 1.85807 2.00347 1.91903 1.90503 1.91232 1.86268 1.85474 1.96450 1.88676 1.96712 1.86309 1.91287 1.86352 1.91303 1.97938 1.92224 1.88817 1.87728 1.88061 2.15733 2.14800 1.97739 1.94283 1.81994 1.82560 1.96738 1.96763 1.92976 2.05229 2.10977 2.12037 2.07163 2.10869 2.10281 2.05719 2.13133 2.09435 2.10657 2.08028 2.09624 2.11947 2.07143 2.09217 1.96006 1.94473 1.93236 1.87051 1.86667 1.88573 1.93026 1.94059 1.93426 1.86277 1.90396 1.88999 2.09072 2.09622 2.09622 2.79155 0.70770 -1.32960 -1.21004 2.98930 0.95199 -1.14237 3.08744 1.03199 2.84563 0.79225 -1.26320 3.05426 -1.11684 0.99217 -0.94013 1.17196 -3.00222 -0.07083 3.03855 -3.03853 0.07085 -2.15936 1.02309 0.80735 -2.29338 3.09153 -1.05755 0.94739 0.93628 3.07038 -1.20787 -1.08885 1.04525 3.05019 -1.06132 1.01700 3.04494 1.08673 -3.11814 -1.09020 3.09822 -1.10665 0.92129 -3.13136 1.02399 -1.01279 1.02467 -1.10316 -3.13994 -1.00443 -3.13227 1.11414 -3.10015 1.01767 -1.01046 -0.96731 -3.13268 1.12238 1.05644 -1.10893 -3.13706 -1.13339 3.11183 0.91190 1.03553 -1.00243 3.08081 3.03674 0.99878 -1.20116 -0.86694 2.30667 1.20039 -1.90919 -3.07081 0.10280 -3.11701 0.03634 -0.01655 3.13680 3.12965 0.01503 0.03054 -3.08409 -0.00777 -3.13505 3.12211 -0.00518 -1.19411 0.90464 3.00383 1.95945 -2.22499 -0.12580 -0.02098 3.13657 3.09423 -0.03140 -1.27993 0.78634 2.88944 1.88919 -2.32772 -0.22463 0.01715 -3.13211 -3.13888 -0.00495 -0.00236 -3.13629 3.12308 -0.01085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.007002 0.001318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.017190e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 13 12 7 10 11 12 14 39 6 7 22 23 8 24 25 26 27 9 28 29 13 30 31 12 32 33 34 35 36 37 38 15 16 17 19 18 20 21 40 21 41 42 43 44 45 46 47 48 1.9042 1.2611 1.4826 1.4675 1.4739 1.3986 1.4407 1.024 1.5439 1.5445 1.1086 1.1097 1.5438 1.1105 1.1066 1.107 1.1222 1.5439 1.111 1.108 1.527 1.1068 1.1122 1.5483 1.1074 1.1264 1.1046 1.1206 1.1028 1.1006 1.1017 1.4276 1.4253 1.4139 1.5191 1.4181 1.5143 1.4119 1.0962 1.41 1.0962 1.1093 1.1059 1.1027 1.1052 1.1067 1.1033 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 A86 A87 7 7 10 12 12 14 6 6 6 7 7 22 5 5 5 8 8 24 3 3 3 5 5 26 6 6 6 9 9 28 8 8 8 13 13 30 3 3 3 12 12 32 3 3 3 34 34 35 2 2 4 1 1 1 9 9 37 4 4 15 14 14 17 14 14 18 15 15 21 16 16 21 15 15 15 42 42 43 16 16 16 45 45 46 17 17 18 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 10 11 11 14 39 39 7 22 23 22 23 23 8 24 25 24 25 25 5 26 27 26 27 27 9 28 29 28 29 29 13 30 31 30 31 31 12 32 33 32 33 33 34 35 36 35 36 36 4 10 10 9 37 38 37 38 38 15 16 16 17 19 19 18 20 20 21 40 40 21 41 41 42 43 44 43 44 44 45 46 47 46 47 47 18 48 48 113.4182 114.1449 112.5705 126.5755 116.0388 116.687 112.9129 109.6203 109.9457 110.3653 107.8408 105.9045 112.7777 109.0874 108.7045 109.7938 110.465 105.7602 113.3799 107.517 111.1077 108.0701 109.5361 106.9631 112.3947 109.8169 109.7453 109.3102 108.9355 106.4578 114.7908 109.9522 109.1499 109.5702 106.7224 106.2679 112.557 108.1042 112.7111 106.7465 109.5985 106.7693 109.6089 113.4103 110.1353 108.1835 107.5607 107.7521 123.6051 123.0725 113.2949 111.3141 104.2737 104.5956 112.7246 112.7389 110.5691 117.5896 120.8791 121.4886 118.6952 120.82 120.4813 117.8685 122.1155 119.9979 120.6978 119.1914 120.1057 121.4367 118.6843 119.8727 112.3008 111.4259 110.7162 107.1734 106.9518 108.0442 110.5956 111.1867 110.8255 106.7302 109.0902 108.2864 119.7894 120.1046 120.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 14 14 39 39 12 12 39 39 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 3 3 32 32 33 33 4 4 16 16 4 4 15 15 14 14 19 19 14 14 14 17 17 17 14 14 20 20 14 14 14 18 18 18 15 15 40 40 16 16 41 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 5 26 27 5 26 27 12 32 33 12 32 33 34 35 36 34 35 36 2 10 2 10 15 16 15 16 8 24 25 8 24 25 8 24 25 3 26 27 3 26 27 3 26 27 9 28 29 9 28 29 9 28 29 13 30 31 13 30 31 13 30 31 1 37 38 1 37 38 1 37 38 2 4 2 4 2 4 17 19 17 19 18 20 18 20 21 40 21 40 42 43 44 42 43 44 21 41 21 41 45 46 47 45 46 47 18 48 18 48 17 48 17 159.9109 40.517 -76.2129 -69.3569 171.2492 54.5194 -65.4255 176.9252 59.1572 163.0634 45.4142 -72.3539 174.9869 -64.0002 56.8381 -53.8662 67.1467 -172.015 -4.0495 174.092 -174.0962 4.0453 -123.7341 58.6082 46.256 -131.4017 177.1346 -60.5929 54.2794 53.6453 175.9178 -69.2099 -62.3857 59.8868 174.7591 -60.8328 58.2439 174.4378 62.2436 -178.6797 -62.4858 177.4921 -63.4311 52.7627 -179.4008 58.6844 -58.0145 58.7245 -63.1903 -179.8892 -57.5341 -179.4489 63.8522 -177.6024 58.3283 -57.8736 -55.4002 -179.4694 64.3287 60.5496 -63.5196 -179.7215 -64.927 178.3078 52.2547 59.3444 -57.4208 176.5261 174.0047 57.2395 -68.8136 -49.6185 132.2287 68.8306 -109.3222 -175.8945 5.9527 -178.5858 2.0819 -0.9433 179.7244 179.311 0.8621 1.7455 -176.7034 -0.4487 -179.6297 178.886 -0.2951 -68.473 51.7771 172.0525 112.2066 -127.5433 -7.2679 -1.2002 179.7132 177.2829 -1.8037 -73.3222 45.0678 165.5633 108.261 -133.349 -12.8534 0.9844 -179.4559 -179.842 -0.2823 -0.1364 -179.6961 178.9395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.6476999999998 AuxInfo=1/0/N:19,20,11,8,6,9,5,21,17,18,13,7,10,15,16,12,14,1,4,3,2/E:(1,2)(9,10)(14,15)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,21.1/rA:48ClO1NNCCCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s8;s3;s3;s2s4s10;s1s9;s4;s14;s14;s15;s16;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.677662 0.000000 7.233079 2.758625 0.000000 9.769817 2.347844 3.595989 0.000000 5.515500 4.021604 2.476440 5.209867 0.000000 4.620879 3.525761 3.004474 5.279863 1.531783 0.000000 6.945101 3.326457 1.457882 3.961753 1.529669 2.554625 0.000000 3.206547 4.924169 4.432687 6.770195 2.527530 1.531202 3.904475 0.000000 2.744211 5.186388 5.373020 7.281110 3.888746 2.527249 5.081506 1.531661 0.000000 8.526468 2.412752 1.464058 2.389968 3.733563 4.140186 2.402721 5.650456 6.440085 0.000000 7.518767 4.088130 1.464108 4.778134 3.122878 3.886591 2.402639 5.077482 6.114921 2.402628 0.000000 8.517884 1.226893 2.435189 1.393431 4.147354 4.099844 3.036303 5.604597 6.116874 1.518936 3.710707 0.000000 1.778491 6.703700 6.796512 8.781001 5.080568 3.901736 6.415279 2.553560 1.525455 7.926873 7.419971 7.636172 0.000000 10.408154 3.001363 4.875407 1.415253 6.206306 6.065396 5.108479 7.462409 7.775534 3.771498 6.135726 2.520043 9.231303 0.000000 11.613229 4.054519 5.956343 2.433784 7.513688 7.349151 6.361531 8.750332 8.978767 4.705193 7.094814 3.576426 10.437675 1.394966 0.000000 10.018362 3.300568 5.349239 2.433801 6.137081 5.850198 5.276793 7.098709 7.315295 4.535240 6.740383 3.181986 8.681096 1.394944 2.416014 0.000000 12.387149 5.074957 7.213112 3.709897 8.575323 8.286468 7.522456 9.599586 9.686687 6.032887 8.414760 4.796298 11.082307 2.416154 1.394862 2.789821 0.000000 10.906021 4.495458 6.720479 3.709848 7.398933 6.991419 6.630429 8.122500 8.168635 5.901252 8.118131 4.509782 9.446339 2.416047 2.789656 1.394864 2.415963 0.000000 12.264534 4.588219 6.089028 2.878470 8.015626 7.974660 6.738956 9.441552 9.742663 4.695465 6.989370 3.921413 11.243752 2.518471 1.494536 3.795058 2.486801 4.283958 0.000000 8.859390 3.080282 4.771311 2.878459 5.007273 4.727046 4.369675 5.879396 6.197372 4.332694 6.215014 3.133434 7.510137 2.518420 3.795041 1.494534 4.284123 2.486926 5.036713 0.000000 12.061485 5.257387 7.541381 4.205122 8.525321 8.130255 7.637702 9.319665 9.321306 6.537473 8.865210 5.174748 10.628385 2.789869 2.415857 2.416099 1.394728 1.394981 3.773969 3.774307 0.000000 5.286566 4.770919 2.781075 5.998692 1.096039 2.163921 2.173041 2.758735 4.174812 4.193820 2.889274 4.867560 5.216668 7.096229 8.353777 7.138963 9.477359 8.426107 8.722062 6.069254 9.509350 0.000000 5.675437 4.751126 3.401643 5.716402 1.097515 2.154389 2.141398 2.731364 4.163459 4.507661 4.044259 4.829392 5.170372 6.607621 7.966504 6.367976 8.953102 7.565972 8.584554 5.091575 8.777714 1.752868 0.000000 5.233911 3.061134 3.308780 4.748414 2.162321 1.096748 2.768680 2.161018 2.763411 4.124156 4.475666 3.719640 4.169755 5.335088 6.647440 4.943713 7.475973 6.011792 7.434724 3.755344 7.201898 3.068546 2.510511 0.000000 4.759350 3.125491 2.700798 5.126532 2.168571 1.096323 2.823385 2.154412 2.734809 3.819016 3.491325 3.809443 4.181047 5.968585 7.146103 5.938333 8.133150 7.095387 7.633729 5.032332 8.110935 2.515115 3.066308 1.766196 0.000000 7.331914 2.949161 2.115341 3.339310 2.119880 2.769196 1.097359 4.153517 5.183752 2.512182 3.342465 2.638688 6.546752 4.314406 5.639884 4.317813 6.710454 5.644931 6.207872 3.330537 6.712610 3.043736 2.409118 2.533421 3.176774 0.000000 7.643521 4.265576 2.123330 4.439099 2.165683 3.496876 1.097928 4.688051 5.992438 2.841040 2.553478 3.743872 7.237317 5.640785 6.847500 5.878336 8.043108 7.235889 7.127769 5.009365 8.211392 2.512224 2.443202 3.758036 3.831823 1.749344 0.000000 3.525450 5.514162 5.002189 7.140149 2.764297 2.161027 4.175822 1.096648 2.161514 6.174149 5.692874 6.104156 2.765676 7.767663 9.109518 7.265218 9.903317 8.238664 9.899098 5.918625 9.514349 3.101254 2.511600 2.497956 3.061153 4.292516 4.818513 0.000000 2.813716 5.549604 4.595711 7.384489 2.728959 2.150636 4.176913 1.095599 2.172201 5.952312 4.922528 6.148308 2.832387 8.209726 9.475519 7.973282 10.408805 9.062590 10.042277 6.796843 10.223329 2.503748 3.024026 3.058217 2.500350 4.672875 4.832670 1.765142 0.000000 2.954326 4.955831 5.215510 7.198067 4.181028 2.770222 5.227300 2.161741 1.097118 6.251573 5.866079 5.951553 2.156431 7.734678 8.848496 7.424990 9.595389 8.300920 9.495898 6.470808 9.347544 4.355634 4.700535 3.121110 2.522537 5.426893 6.193743 3.066665 2.504271 0.000000 3.698278 4.829501 5.510139 6.863310 4.162850 2.727300 5.168212 2.157944 1.096919 6.387029 6.468839 5.822228 2.140802 7.179430 8.369893 6.579073 8.961377 7.316748 9.257503 5.466777 8.488040 4.694283 4.359364 2.507130 3.019400 5.038942 6.130725 2.521062 3.070628 1.760062 0.000000 9.025543 2.875933 2.118915 2.849496 4.575426 4.884376 3.353872 6.350368 7.038731 1.097810 2.548788 2.096266 8.525503 4.174839 4.841004 5.144802 6.203142 6.442977 4.521287 5.173439 6.893249 4.871688 5.445126 4.957227 4.357143 3.591657 3.734316 6.989361 6.557929 6.695154 7.041228 0.000000 9.258307 3.270358 2.128897 2.479809 4.090454 4.783351 2.584904 6.277316 7.205888 1.097139 2.806737 2.179510 8.662128 3.871534 4.773482 4.665892 6.112521 6.028848 4.714569 4.484445 6.644042 4.555501 4.676697 4.729563 4.651187 2.598374 2.615802 6.657919 6.573614 7.129586 7.134046 1.771443 0.000000 7.933525 4.241112 2.112294 4.981494 4.050039 4.548776 3.359249 5.717081 6.571394 2.655122 1.096120 3.907260 7.888590 6.321595 7.121019 7.072362 8.456238 8.415261 6.838948 6.732631 9.031139 3.793488 5.040949 5.121158 3.921485 4.190901 3.603008 6.458381 5.528817 6.148960 6.936390 2.331405 3.216615 0.000000 8.363597 4.778881 2.135102 4.987758 3.630799 4.668467 2.701801 5.853362 7.009983 2.694049 1.096158 4.160369 8.286535 6.389697 7.311017 7.056645 8.662453 8.448846 7.121252 6.564471 9.165374 3.390131 4.359249 5.196041 4.441374 3.594586 2.393020 6.332088 5.688802 6.853478 7.340405 2.860939 2.658807 1.774737 0.000000 6.724489 4.688705 2.124899 5.681514 2.836763 3.618112 2.678300 4.545976 5.652505 3.368230 1.094565 4.523192 6.827417 6.990500 8.020708 7.458152 9.303231 8.822802 8.000669 6.771604 9.659461 2.250187 3.750418 4.427334 3.266616 3.740024 2.837143 5.176932 4.189502 5.421369 6.170290 3.579510 3.797925 1.749547 1.777230 0.000000 2.352248 7.090752 7.509074 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8.656536 10.181415 6.148174 9.970931 3.085765 2.632677 2.544212 3.107833 4.458474 4.917969 0.000000 2.898853 6.019232 4.617536 7.498362 2.805486 2.183306 4.230965 1.108023 2.172880 6.003351 4.746731 6.367787 2.839375 8.415214 9.767805 8.189724 10.775921 9.395542 10.287365 6.933685 10.613021 2.545745 3.188373 3.101933 2.553978 4.760940 4.923218 1.777525 0.000000 3.009274 5.398280 5.249805 7.428506 4.240688 2.803398 5.251475 2.185133 1.106846 6.304618 5.713226 6.208719 2.165478 8.068205 9.360069 7.688055 10.190848 8.704266 10.024783 6.523813 9.897965 4.430538 4.808054 3.138837 2.587598 5.420811 6.254934 3.098832 2.532178 0.000000 3.806286 5.412826 5.658663 7.226572 4.232969 2.789384 5.264455 2.178797 1.112246 6.611624 6.443217 6.226851 2.132224 7.651263 9.009091 6.994599 9.687787 7.882122 9.895895 5.662707 9.187175 4.751592 4.448869 2.568755 3.117425 5.139773 6.236784 2.535647 3.090279 1.775366 0.000000 8.889159 2.821920 2.095238 3.087911 4.606485 4.896556 3.403347 6.319939 7.009484 1.107429 2.569202 2.147520 8.473683 4.384455 5.076684 5.314242 6.428609 6.609810 4.770304 5.328473 7.091306 4.876791 5.502028 5.066678 4.238438 3.605317 3.829624 7.038342 6.469946 6.584286 7.124880 0.000000 9.430975 3.363802 2.167704 2.492268 4.277945 5.010704 2.772958 6.496876 7.449118 1.126449 2.857676 2.199150 8.905505 3.923084 4.675868 4.880510 6.067363 6.223657 4.411098 4.876539 6.729576 4.662732 4.896047 5.076534 4.725986 2.857037 2.751725 6.966996 6.719318 7.279813 7.491060 1.793075 0.000000 7.642023 4.380775 2.117850 5.105472 4.063525 4.493710 3.424198 5.578393 6.421509 2.655919 1.104617 3.995799 7.694393 6.460843 7.305994 7.181411 8.653070 8.547102 7.029765 6.813378 9.204522 3.793787 5.081912 5.143881 3.786720 4.210501 3.765875 6.374199 5.336398 5.958509 6.888420 2.293997 3.188285 0.000000 8.131660 5.033797 2.177297 5.107411 3.636591 4.647435 2.836628 5.746530 6.918604 2.823776 1.120626 4.313713 8.150785 6.538517 7.420137 7.259395 8.799099 8.667322 7.137328 6.825096 9.354404 3.291299 4.400750 5.289289 4.341509 3.775038 2.622542 6.278442 5.501100 6.728154 7.363630 3.006443 2.783741 1.802375 0.000000 6.379228 4.888078 2.123076 5.703838 2.774478 3.437338 2.724164 4.281016 5.379239 3.395280 1.102762 4.596098 6.523634 7.036535 8.104388 7.491902 9.407281 8.894070 8.068220 6.786452 9.759858 2.177101 3.736816 4.319618 3.034895 3.753175 3.035541 4.960494 3.886880 5.137823 5.979092 3.569627 3.869123 1.780820 1.795958 0.000000 2.422970 7.639561 7.608200 9.596527 6.089266 4.762468 7.335609 3.549258 2.200399 8.701890 8.064237 8.493454 1.100619 10.067833 11.397152 9.432640 12.068993 10.265487 12.229610 8.127658 11.552838 6.249501 6.297579 4.904989 4.936809 7.420493 8.247439 3.819536 3.853953 2.524728 2.481544 9.068006 9.622341 8.397271 9.005679 7.369385 0.000000 2.428345 7.757861 7.294079 9.405258 5.297741 4.268196 6.709666 2.830975 2.201370 8.503151 7.739268 8.406129 1.101654 9.952152 11.350131 9.302448 12.074448 10.209475 12.189586 7.877167 11.558615 5.431851 5.232523 4.466909 4.811109 6.835434 7.462599 2.600283 3.147325 3.103956 2.559454 9.042071 9.277339 8.289295 8.533302 6.981236 1.810248 0.000000 10.577097 3.217913 3.737195 1.023973 5.417915 5.909985 3.944173 7.445928 8.216260 2.512426 4.808077 2.064461 9.716189 2.109305 2.720223 3.277405 4.078511 4.462505 2.708049 3.784475 4.788776 6.110377 5.817215 5.574609 5.743979 3.394431 4.021194 7.801672 7.930093 8.120289 7.975624 3.125909 2.081215 5.094607 4.840570 5.744211 10.325867 10.029850 0.000000 14.053904 6.025913 8.169263 4.621609 9.639343 9.637023 8.390956 11.064758 11.351524 6.904295 9.350781 5.735861 12.807372 3.437864 2.170893 3.947348 1.096203 3.435899 2.741852 5.460476 2.178940 10.519286 9.935808 8.920017 9.426139 7.538753 8.666280 11.392984 11.802958 11.197997 10.745328 7.119591 6.792175 9.389671 9.552796 10.260145 13.107018 13.149477 4.819143 0.000000 11.397791 5.034082 7.409153 4.655513 7.772198 7.401367 7.086769 8.501388 8.558477 6.785456 8.871399 5.306166 9.810735 3.427922 3.930526 2.169119 3.434581 1.096225 5.449566 2.724168 2.174778 8.850102 7.795221 6.383404 7.531249 6.004663 7.625490 8.585826 9.480766 8.693883 7.690590 7.414159 7.040954 9.220920 9.338763 9.415348 10.015499 9.955002 5.390450 4.341709 0.000000 12.908588 5.058933 6.000875 2.968535 7.844510 8.290320 6.355654 9.829260 10.500156 4.612247 6.881400 4.130748 12.014955 2.961342 2.194767 4.293323 3.247211 4.888744 1.109301 5.412073 4.483591 8.501451 8.226941 7.898040 8.043342 5.814322 6.331710 10.202073 10.322270 10.330104 10.190433 4.803940 4.083244 6.946224 6.790457 7.910732 12.549846 12.363279 2.429684 3.440208 5.964246 0.000000 12.191252 4.143917 5.534310 2.764114 7.629566 7.813716 6.221948 9.335387 9.818744 4.087283 6.397784 3.479295 11.344809 2.836781 2.181284 4.204049 3.323336 4.863408 1.105919 5.300365 4.524833 8.253135 8.210101 7.460606 7.357948 5.744645 6.463588 9.875554 9.804958 9.483134 9.535772 3.962080 3.953057 6.231352 6.541877 7.421130 11.780869 11.833426 2.674274 3.581130 5.940262 1.782713 0.000000 13.751041 5.593702 7.155826 3.957968 9.074958 9.279486 7.655772 10.798330 11.259402 5.727080 8.076953 4.984623 12.777341 3.470476 2.169943 4.656033 2.636857 4.852922 1.102719 6.021369 4.044462 9.775103 9.527606 8.802640 8.923107 7.048107 7.808074 11.247037 11.349461 10.991783 10.865847 5.716248 5.452725 7.977487 8.139565 9.100352 13.184056 13.204699 3.800358 2.370294 5.928444 1.777598 1.787327 0.000000 8.299677 2.309643 4.407373 3.128170 4.645867 4.119260 4.138890 5.326235 5.507046 4.206994 5.863259 2.888648 6.909949 2.981727 4.316088 2.166120 4.892028 3.193431 5.453836 1.105198 4.446135 5.685543 4.900142 3.172535 4.174362 3.174008 4.957147 5.604025 6.234565 5.570342 4.833480 4.909469 4.805428 6.259697 6.513780 6.248465 7.268567 7.186907 4.060014 5.971514 3.357439 5.836653 5.403127 6.358732 0.000000 8.924822 3.186748 4.295938 2.781661 4.340120 4.390436 3.608367 5.667484 6.257572 4.072080 5.733911 3.037236 7.624448 2.811075 4.176543 2.174694 4.864788 3.345847 5.238258 1.106697 4.541631 5.408227 4.315917 3.548149 4.718587 2.501407 4.080353 5.710647 6.511321 6.513899 5.695286 5.027248 4.278789 6.352325 6.109681 6.178825 8.173791 7.712659 3.389529 5.938973 3.616709 5.295413 5.404842 6.214504 1.774944 0.000000 9.331948 4.012946 5.801318 4.036385 5.628877 5.279815 5.188992 6.311361 6.530793 5.582078 7.264826 4.300223 7.774558 3.468438 4.643857 2.167554 4.849437 2.635038 6.002651 1.103266 4.035979 6.732526 5.541650 4.232306 5.617169 4.109133 5.780945 6.293192 7.306454 6.827827 5.713137 6.410062 5.924847 7.797594 7.765641 7.628976 8.126088 7.828468 4.803220 5.922736 2.365941 6.286821 6.267215 6.812806 1.798955 1.791139 0.000000 13.553557 6.256006 8.722103 5.355964 9.624739 9.388240 8.657936 10.635952 10.731938 7.740830 10.094225 6.312379 12.062448 3.915973 3.446815 3.455591 2.178373 2.176693 4.723784 4.715744 1.095532 10.640949 9.759222 8.468784 9.348632 7.637844 9.076114 10.825650 11.537505 10.721545 9.933184 8.162731 7.822761 10.280421 10.448673 10.829961 12.252798 12.297655 5.866320 2.511250 2.505552 5.368738 5.440608 4.727067 5.315501 5.463516 4.713140 0.000000 0.4838607 0.0926924 0.0819362 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= 253 253 253 253 254 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 83957 LenC2= 14042 LenP2D= 42817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.93D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 251 253 253 253 253 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1307.04582292480 -1307.03479983035 0.011023094449 -1307.35195374380 -0.317153913449 -1306.42043020529 0.931523538509 -1307.46492371573 -1.044493510438 -1307.54479363645 -0.079869920724 -1307.54750286239 -0.002709225943 -1307.54771769419 -0.000214831799 -1307.54779063420 -0.000072940010 -1307.54791134139 -0.000120707183 -1307.54791076331 0.000000578072 -1307.54791196036 -0.000001197046 -1307.54791222490 -0.000000264542 -1307.54791230431 -0.000000079411 -1307.54791230938 -0.000000005064 -1307.54791230950 -0.000000000123 -1307.54791230953 -0.000000000033 -1307.54791231 17 1.303248551853e+03 -6.622367190292e+03 2.233097737246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680234. IVT= 244406 IEndB= 244406 NGot= 4160749568 MDV= 3471242407 LenX= 3471242407 LenY= 3471167982 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.71251545e+00 8.81183294e-01 -7.97117787e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034109470 0.023632757 0.008343780 -0.013433699 -0.037622781 0.017042398 0.006057745 0.012340077 0.006689520 0.009331944 0.002700671 0.003900935 0.001182988 -0.001579983 0.000002917 -0.006088517 0.002948133 -0.002093068 -0.009025039 -0.015927823 -0.005030187 0.006635089 -0.001341432 0.003039866 -0.006723182 0.004009080 -0.002377208 -0.010769790 -0.001008671 0.011857817 -0.005620178 -0.000289172 0.011624562 0.015977473 0.024548484 -0.020197605 0.030680730 -0.023944369 -0.004260691 -0.007091047 -0.002829593 0.003383537 0.017827420 0.007455097 0.010541698 -0.017011548 -0.009875187 -0.011081014 0.006406207 -0.005725062 -0.001079653 0.006791406 -0.007426868 0.001198849 0.000455708 0.003745249 0.005037168 -0.002605369 -0.006104045 -0.010274423 0.006680483 -0.010884325 -0.000012485 -0.005720096 0.005557520 0.002140882 -0.001906197 -0.001909012 -0.007958660 0.006836183 -0.004182039 -0.000091439 0.004898410 0.002421403 0.004237916 0.006881160 -0.003963000 0.002554678 0.000553407 0.011426027 -0.009542955 -0.002724664 -0.003065769 -0.008152821 -0.006882941 0.003164773 0.001454343 0.000937973 0.001944505 0.006281927 0.005144018 -0.006205600 -0.001235707 -0.002883905 0.007248023 0.005168170 0.008480009 0.005302569 -0.010184005 0.002614302 0.001204232 0.005365173 0.002423872 0.011513795 -0.009758598 -0.005440853 -0.002128052 -0.002579298 -0.001596821 -0.004191008 0.003924955 -0.001061924 -0.001351033 -0.005636210 -0.000644158 0.006631374 -0.006280321 0.004575627 0.003160775 0.003522437 -0.003979751 -0.003708261 -0.003617952 0.001237047 0.009994879 -0.002847832 -0.004936764 0.005860231 0.003619001 0.004237795 -0.000873215 0.000643108 -0.007234765 0.002907801 0.004276555 -0.004575670 0.007504200 0.000756246 0.000958601 -0.005771698 -0.002530955 0.004260749 -0.005313658 0.000214649 0.037622781 0.008920155 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1307.57138044149 -1307.57142965923 -0.000049217736 -1307.57151501510 -0.000085355875 -1307.57151259131 0.000002423791 -1307.57151597760 -0.000003386292 -1307.57151592748 0.000000050121 -1307.57151599210 -0.000000064616 -1307.57151599835 -0.000000006248 -1307.57151599845 -0.000000000106 -1307.57151599852 -0.000000000070 -1307.57151600 10 1.301818701689e+03 -6.554173094333e+03 2.199829909232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680234. IVT= 244406 IEndB= 244406 NGot= 4160749568 MDV= 3471242407 LenX= 3471242407 LenY= 3471167982 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.671710 -18.734039 -14.038024 -13.993774 -10.003156 -9.947542 -9.945393 -9.937288 -9.920502 -9.918993 -9.917461 -9.913660 -9.904470 -9.903283 -9.902802 -9.901081 -9.899510 -9.888624 -9.884881 -9.882043 -9.876923 -9.150421 -6.975926 -6.962745 -6.962500 -0.948498 -0.857845 -0.843035 -0.775278 -0.759968 -0.716512 -0.713021 -0.693280 -0.682275 -0.660052 -0.636630 -0.629951 -0.613585 -0.593070 -0.566009 -0.542752 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0.346694 0.353453 0.361919 0.369660 0.373058 0.374857 0.381651 0.385205 0.391450 0.397574 0.397920 0.404012 0.408175 0.414706 0.419072 0.428359 0.432841 0.437211 0.441937 0.449265 0.453695 0.470469 0.471446 0.479465 0.490232 0.494410 0.514321 0.515138 0.521972 0.531573 0.540929 0.563670 0.567501 0.600500 0.621561 0.625748 0.631222 0.641542 0.659731 0.673870 0.688201 0.708822 0.719625 0.728573 0.750862 0.766028 0.781440 0.805250 0.813200 0.828542 0.842669 0.848283 0.863518 0.872597 0.893161 0.905309 0.910195 0.928996 0.934686 0.947104 0.953745 0.963837 0.982005 0.985392 1.004985 1.010902 1.021410 1.029721 1.038858 1.045598 1.061226 1.068330 1.086522 1.092206 1.093913 1.100723 1.117153 1.122418 1.148477 1.153946 1.156213 1.170051 1.179144 1.189893 1.212568 1.214020 1.217678 1.242072 1.254168 1.270904 1.296514 1.321573 1.350216 1.372891 1.384402 1.441899 1.501036 1.519161 1.521201 1.765726 5.916425 5.928184 5.944143 8.667476 22.311094 22.455444 22.480841 22.544687 22.554236 22.570452 22.594646 22.607737 22.619319 22.622436 22.646415 22.656224 22.679546 22.685697 22.694461 22.701785 22.795671 31.515307 31.528012 41.584861 217.539443 137.017168 29.116861 22.044903 22.049456 15.957307 15.958449 15.955448 15.956847 15.955288 15.958239 15.955437 15.957550 15.955650 15.954991 15.956026 15.954913 15.957730 15.957642 15.958100 15.955228 15.957872 21.398237 20.480001 20.497111 20.497483 2.455218 2.078631 1.763563 1.559570 2.131669 1.576516 1.493159 1.628360 1.736717 1.546913 1.639909 1.505372 1.510758 1.578746 1.598980 1.527112 1.475088 1.418360 1.466942 1.354090 1.325710 1.247912 1.132623 1.175839 1.070850 1.151948 1.243884 1.124168 1.148985 1.072473 1.157174 1.325896 1.264319 1.067761 1.169191 1.232713 1.294584 1.376222 1.297371 1.883911 1.270376 1.295176 1.335001 1.452090 1.224829 1.400083 1.241053 1.394427 1.282320 1.282832 1.447278 1.059866 1.699652 2.300998 2.274127 1.189261 1.769812 2.134696 1.682326 1.699737 1.435897 1.905983 2.377292 1.259660 1.092238 1.284259 1.077983 1.253345 1.231638 1.230449 1.315585 1.235230 1.210994 1.277040 1.266009 1.043617 1.075111 1.094960 1.075261 1.150348 1.233136 1.139119 1.176679 1.490274 1.289450 1.221622 1.292627 1.103473 1.133678 1.336442 1.166343 1.154210 1.270214 1.437153 1.385282 1.519551 1.410121 1.287970 1.355759 1.447893 1.344281 1.422313 1.260819 1.402315 1.645255 1.289200 1.390761 1.396532 1.526365 1.448959 1.515502 1.424730 1.348045 1.646492 1.418824 1.405477 1.508663 1.367550 1.552894 1.634605 1.589300 2.018855 1.820145 1.928161 1.669004 2.009611 2.331103 2.024502 1.781282 2.079272 2.127643 1.707921 1.702371 1.991269 2.088587 1.794532 2.387623 1.934611 1.765202 1.869148 2.191374 2.251706 1.669651 2.048319 2.201164 2.252943 2.171332 2.048928 1.846693 2.320663 2.261742 2.037352 2.109326 2.062329 2.176392 2.222610 2.888650 3.104750 2.223414 2.506858 2.070685 2.298692 2.343088 2.633500 2.938632 2.566026 2.785866 2.378416 2.410916 2.571679 2.615937 2.834612 2.842087 2.666665 2.861083 2.735949 2.793952 2.981365 2.955806 2.847599 3.088830 3.061033 2.920671 3.233904 2.985579 3.006320 2.946516 2.970740 2.956307 2.807400 2.695590 2.826834 2.587043 2.729705 2.625478 2.698976 2.616369 2.633450 2.754881 2.593712 2.723905 2.686548 2.647489 2.864824 2.669826 2.766693 2.838445 2.693271 2.758557 2.819955 2.704962 2.701895 2.694907 2.779334 2.785708 2.825317 2.861910 2.914428 3.044618 3.847154 3.634623 5.205681 16.522415 16.544705 16.545239 34.755678 57.410901 57.405882 57.412201 57.397078 57.408995 57.401602 57.409611 57.398594 57.398821 57.398463 57.391873 57.396241 57.384419 57.395174 57.384991 57.379721 57.383465 80.072147 80.073197 105.843010 561.699296 1.301818701689D+03 PT19347.500S 2017-04-30T19:32:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.030781 -0.173614 -0.037638 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0.24902 0.51120 0.25131 0.50080 0.20917 0.50875 0.27897 0.51253 0.26867 0.51607 0.25788 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.096613 -0.219160 -0.072776 -0.475395 -0.431585 -0.330990 -0.359780 -0.335665 -0.349756 -0.474829 -0.629988 0.183876 -0.589780 0.161936 0.339827 0.370004 -0.422167 -0.416666 -0.835319 -0.828071 -0.231556 0.201034 0.199741 0.179662 0.235744 0.219941 0.186877 0.177659 0.210331 0.234403 0.205050 0.237642 0.173681 0.226850 0.186029 0.237142 0.264726 0.253250 0.298993 0.232684 0.232879 0.221592 0.243898 0.237487 0.290023 0.212281 0.218803 0.226053 0.00000 1.56715193e+00 7.48707975e-01 -1.09383526e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9833 1.9030 -2.7803 5.2171 -152.4518 -116.2761 -140.1696 7.8983 6.6802 3.3263 -16.1526 20.0231 -3.8704 7.8983 6.6802 3.3263 536.4309 -6.6222 -14.9296 50.1257 -1.5268 -26.3866 52.0639 9.5744 -3.2082 -0.2557 -15772.6912 -2464.4070 -620.6048 -302.3844 518.3481 -182.1050 -11.6018 94.0375 -30.3118 -2437.1994 -2483.7462 -525.6041 34.2814 -7.3192 -37.3963 0 -1307.571516 7.652E-9 6.837E-6 -12.0090903,14.8866733,-2.877583,5.872217,4.9665873,2.4730482 C01 [X(C17H27Cl1N2O1)] 1.5671519 0.748708 -1.0938353 @ 0.000013501 -0.000016370 -0.000002929 -0.000008469 -0.000006511 0.000008060 -0.000013742 -0.000016771 -0.000014838 -0.000007429 0.000005358 0.000002369 -0.000003821 0.000007270 -0.000003515 0.000002393 -0.000007332 0.000000302 0.000011827 0.000003830 0.000008341 -0.000001330 -0.000000093 0.000001573 0.000009555 -0.000006905 0.000002351 0.000006327 -0.000011589 -0.000006464 -0.000005736 0.000002487 0.000000164 0.000027262 0.000032323 0.000011852 -0.000030463 0.000021246 0.000010312 0.000004535 0.000001676 0.000000521 -0.000004131 0.000005434 -0.000004259 -0.000003523 -0.000005197 -0.000006297 -0.000001747 0.000001208 0.000007225 -0.000001350 -0.000001474 0.000006817 -0.000000994 0.000002613 -0.000001578 0.000001775 -0.000002569 -0.000002842 0.000001820 0.000003533 0.000000659 0.000000578 -0.000001172 -0.000002125 -0.000001384 -0.000006862 -0.000000995 0.000002152 0.000002968 0.000002010 -0.000004743 -0.000002272 -0.000000902 -0.000002279 -0.000000274 -0.000006343 -0.000001996 0.000003421 -0.000002086 0.000002694 -0.000004214 0.000000334 0.000001433 -0.000001852 -0.000000064 -0.000002281 -0.000000323 -0.000000157 0.000001315 -0.000001591 0.000001134 -0.000000232 -0.000001250 -0.000004504 0.000000547 -0.000000705 -0.000003558 -0.000001586 0.000001158 -0.000006092 -0.000001708 0.000000278 -0.000008669 -0.000005759 -0.000001038 -0.000004095 0.000004769 -0.000004136 0.000000330 0.000007448 -0.000006947 0.000003509 -0.000001360 -0.000001427 -0.000000794 0.000000174 0.000003726 0.000002653 0.000001815 0.000001759 0.000004834 -0.000004435 0.000005609 -0.000001234 -0.000001953 0.000001791 0.000000380 0.000000590 0.000003305 -0.000002450 0.000004258 0.000000287 -0.000000002 -0.000001036 -0.000001203 0.000004644 0.000004603 -0.000003752 0.000002419 0.000002114 0.000002548 0.000004002 283.6476999999998 AuxInfo=1/0/N:19,20,11,8,6,9,5,21,17,18,13,7,10,15,16,12,14,1,4,3,2/E:(1,2)(9,10)(14,15)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,21.1/rA:48ClO1NNCCCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s8;s3;s3;s2s4s10;s1s9;s4;s14;s14;s15;s16;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000032773 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H27ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.6476999999998 0 1 AuxInfo=1/0/N:19,20,11,8,6,9,5,21,17,18,13,7,10,15,16,12,14,1,4,3,2/E:(1,2)(9,10)(14,15)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,21.1/rA:48ClO1NNCCCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s8;s3;s3;s2s4s10;s1s9;s4;s14;s14;s15;s16;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23959.inp" -scrdir="/scratch/" chk=000032773-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 000032773 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000139 0.000036 0.086806 0.024698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.457364e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1744.9529677431 272 624 272 84 84 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.6476999999998 AuxInfo=1/0/N:19,20,11,8,6,9,5,21,17,18,13,7,10,15,16,12,14,1,4,3,2/E:(1,2)(9,10)(14,15)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,21.1/rA:48ClO1NNCCCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s8;s3;s3;s2s4s10;s1s9;s4;s14;s14;s15;s16;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.200068 0.000000 7.279019 2.989115 0.000000 10.024440 2.345009 3.595264 0.000000 5.684714 4.387119 2.529955 5.160269 0.000000 4.748636 3.998326 3.076036 5.398141 1.543892 0.000000 7.074754 3.533510 1.482549 3.816800 1.544484 2.574057 0.000000 3.349786 5.420326 4.483737 6.924481 2.571472 1.543801 3.952001 0.000000 2.841073 5.711184 5.446526 7.547206 3.946997 2.565712 5.139049 1.543853 0.000000 8.593601 2.473652 1.467514 2.462966 3.818960 4.257278 2.465955 5.752481 6.565376 0.000000 7.300423 4.294958 1.473889 4.849540 3.123342 3.831299 2.481517 4.953028 5.994108 2.446695 0.000000 8.818128 1.261145 2.508817 1.398612 4.271030 4.336265 3.050159 5.862013 6.435580 1.548330 3.810801 0.000000 1.904197 7.230855 6.862070 9.057794 5.157754 3.949576 6.492040 2.586971 1.527048 8.045478 7.267376 7.960040 0.000000 10.796729 2.958036 4.913857 1.440681 6.203791 6.247086 5.002257 7.706488 8.151238 3.855856 6.232903 2.536341 9.634819 0.000000 12.135304 4.078249 6.008954 2.453297 7.533313 7.616426 6.244937 9.091757 9.508022 4.761750 7.204887 3.613391 10.999307 1.427599 0.000000 10.418045 3.223305 5.414065 2.492932 6.171563 6.014833 5.234711 7.342502 7.652390 4.663012 6.847090 3.218712 9.064557 1.425286 2.488993 0.000000 13.025755 5.097434 7.295042 3.745474 8.635166 8.602355 7.439169 10.013652 10.305524 6.110933 8.546848 4.849094 11.754283 2.444509 1.413930 2.851147 0.000000 11.470434 4.446625 6.820996 3.767702 7.501040 7.248629 6.631519 8.486744 8.652730 6.033155 8.251998 4.562599 9.998968 2.435587 2.834332 1.418110 2.441264 0.000000 12.736740 4.638993 6.093934 2.873627 7.978126 8.218491 6.555573 9.744637 10.261029 4.682689 7.060238 3.936465 11.781255 2.562764 1.519067 3.880036 2.546722 4.353355 0.000000 9.129093 3.015903 4.857865 2.970155 5.054325 4.798891 4.400903 6.021982 6.351229 4.519040 6.330502 3.206194 7.716337 2.572830 3.886045 1.514317 4.364405 2.539984 5.134229 0.000000 12.723768 5.250419 7.646547 4.260460 8.626413 8.446288 7.609741 9.748894 9.924910 6.650760 9.009879 5.236239 11.302166 2.820454 2.455796 2.466781 1.411896 1.410031 3.847912 3.845915 0.000000 5.404186 5.156125 2.821004 5.951635 1.108628 2.182227 2.192312 2.770152 4.216282 4.246715 2.851038 4.992594 5.260410 7.102818 8.378967 7.185870 9.546774 8.540200 8.682423 6.128742 9.622647 0.000000 5.970035 5.091391 3.457505 5.600095 1.109664 2.187190 2.160313 2.844071 4.273329 4.604157 4.077306 4.924283 5.323176 6.529843 7.884837 6.353891 8.910324 7.618893 8.428868 5.132066 8.800591 1.770494 0.000000 5.385957 3.569707 3.443529 4.945485 2.176715 1.110487 2.819729 2.185771 2.805516 4.334044 4.505579 4.027582 4.226167 5.584713 6.988898 5.158071 7.856961 6.314413 7.762646 3.848150 7.571066 3.094053 2.512927 0.000000 4.872800 3.504298 2.682410 5.198202 2.168881 1.106634 2.762574 2.191485 2.805080 3.812058 3.356578 3.958188 4.253752 6.106728 7.400073 6.029979 8.434789 7.281748 7.891171 4.995895 8.385896 2.563151 3.090390 1.767877 0.000000 7.509701 2.999254 2.100298 3.112811 2.161348 2.783750 1.106965 4.234554 5.251153 2.553728 3.402859 2.549517 6.656785 4.121554 5.440228 4.203586 6.544717 5.580591 5.950797 3.321610 6.609599 3.089353 2.488377 2.572284 3.059422 0.000000 7.818002 4.413175 2.157676 4.163603 2.191789 3.534007 1.122199 4.758945 6.073552 2.887561 2.732820 3.683025 7.341695 5.394446 6.536960 5.741341 7.764007 7.123642 6.716308 5.016844 8.023778 2.549259 2.447166 3.808318 3.813150 1.791524 0.000000 3.710963 6.051700 5.096698 7.318242 2.813076 2.186463 4.266587 1.111015 2.179963 6.344615 5.620739 6.405501 2.807287 8.035598 9.451229 7.560733 10.320000 8.656537 10.181415 6.148175 9.970932 3.085765 2.632677 2.544212 3.107833 4.458474 4.917968 0.000000 2.898854 6.019232 4.617536 7.498362 2.805486 2.183306 4.230965 1.108023 2.172880 6.003351 4.746731 6.367787 2.839375 8.415214 9.767805 8.189723 10.775921 9.395542 10.287365 6.933684 10.613021 2.545744 3.188372 3.101933 2.553978 4.760940 4.923217 1.777524 0.000000 3.009274 5.398280 5.249805 7.428506 4.240688 2.803398 5.251476 2.185133 1.106846 6.304618 5.713227 6.208719 2.165478 8.068204 9.360069 7.688054 10.190848 8.704266 10.024783 6.523813 9.897965 4.430537 4.808054 3.138837 2.587599 5.420811 6.254933 3.098832 2.532178 0.000000 3.806285 5.412826 5.658664 7.226572 4.232970 2.789385 5.264456 2.178797 1.112246 6.611624 6.443217 6.226851 2.132224 7.651262 9.009091 6.994599 9.687788 7.882123 9.895895 5.662708 9.187176 4.751592 4.448869 2.568756 3.117425 5.139773 6.236784 2.535647 3.090279 1.775366 0.000000 8.889159 2.821920 2.095239 3.087911 4.606485 4.896555 3.403346 6.319940 7.009484 1.107429 2.569202 2.147520 8.473683 4.384456 5.076683 5.314242 6.428609 6.609810 4.770304 5.328473 7.091306 4.876791 5.502028 5.066678 4.238437 3.605317 3.829624 7.038342 6.469945 6.584285 7.124880 0.000000 9.430976 3.363802 2.167704 2.492268 4.277945 5.010704 2.772958 6.496876 7.449119 1.126449 2.857676 2.199150 8.905506 3.923085 4.675868 4.880510 6.067363 6.223657 4.411098 4.876539 6.729576 4.662733 4.896048 5.076534 4.725986 2.857037 2.751725 6.966996 6.719318 7.279814 7.491060 1.793076 0.000000 7.642023 4.380775 2.117850 5.105472 4.063525 4.493710 3.424198 5.578393 6.421508 2.655918 1.104616 3.995798 7.694394 6.460842 7.305993 7.181411 8.653070 8.547101 7.029764 6.813378 9.204522 3.793787 5.081913 5.143881 3.786720 4.210502 3.765875 6.374198 5.336398 5.958509 6.888420 2.293996 3.188285 0.000000 8.131660 5.033797 2.177296 5.107411 3.636590 4.647434 2.836627 5.746530 6.918603 2.823776 1.120625 4.313713 8.150784 6.538517 7.420137 7.259395 8.799099 8.667322 7.137328 6.825096 9.354404 3.291298 4.400750 5.289289 4.341509 3.775037 2.622542 6.278441 5.501099 6.728154 7.363630 3.006444 2.783741 1.802376 0.000000 6.379229 4.888077 2.123075 5.703837 2.774478 3.437337 2.724164 4.281017 5.379239 3.395279 1.102762 4.596097 6.523634 7.036534 8.104387 7.491902 9.407281 8.894070 8.068219 6.786452 9.759858 2.177101 3.736816 4.319618 3.034895 3.753174 3.035541 4.960494 3.886880 5.137823 5.979092 3.569626 3.869123 1.780820 1.795957 0.000000 2.422969 7.639561 7.608200 9.596527 6.089266 4.762468 7.335610 3.549258 2.200398 8.701890 8.064237 8.493454 1.100618 10.067833 11.397152 9.432640 12.068993 10.265487 12.229610 8.127658 11.552839 6.249500 6.297579 4.904989 4.936809 7.420493 8.247438 3.819536 3.853953 2.524728 2.481544 9.068005 9.622342 8.397271 9.005678 7.369384 0.000000 2.428345 7.757861 7.294080 9.405259 5.297742 4.268196 6.709667 2.830975 2.201370 8.503151 7.739269 8.406129 1.101654 9.952152 11.350131 9.302448 12.074448 10.209476 12.189586 7.877168 11.558615 5.431851 5.232523 4.466910 4.811109 6.835435 7.462599 2.600284 3.147326 3.103957 2.559454 9.042071 9.277340 8.289295 8.533302 6.981236 1.810247 0.000000 10.577097 3.217913 3.737195 1.023972 5.417915 5.909984 3.944173 7.445928 8.216260 2.512426 4.808077 2.064460 9.716188 2.109305 2.720223 3.277405 4.078511 4.462504 2.708048 3.784475 4.788775 6.110377 5.817216 5.574608 5.743978 3.394431 4.021194 7.801672 7.930092 8.120288 7.975624 3.125909 2.081215 5.094606 4.840570 5.744211 10.325867 10.029851 0.000000 14.053904 6.025914 8.169264 4.621609 9.639343 9.637023 8.390956 11.064758 11.351524 6.904296 9.350781 5.735861 12.807372 3.437864 2.170893 3.947348 1.096203 3.435899 2.741852 5.460477 2.178940 10.519286 9.935808 8.920017 9.426139 7.538754 8.666280 11.392984 11.802958 11.197997 10.745328 7.119591 6.792175 9.389671 9.552796 10.260145 13.107018 13.149477 4.819143 0.000000 11.397791 5.034082 7.409153 4.655513 7.772198 7.401367 7.086768 8.501388 8.558478 6.785456 8.871399 5.306166 9.810735 3.427921 3.930526 2.169118 3.434581 1.096225 5.449566 2.724167 2.174778 8.850102 7.795220 6.383404 7.531249 6.004663 7.625489 8.585826 9.480766 8.693883 7.690590 7.414159 7.040954 9.220919 9.338763 9.415347 10.015500 9.955002 5.390450 4.341708 0.000000 12.908587 5.058933 6.000875 2.968534 7.844509 8.290319 6.355654 9.829260 10.500156 4.612247 6.881400 4.130747 12.014955 2.961342 2.194767 4.293323 3.247211 4.888743 1.109301 5.412073 4.483591 8.501451 8.226940 7.898040 8.043341 5.814322 6.331710 10.202072 10.322269 10.330104 10.190433 4.803940 4.083244 6.946223 6.790457 7.910731 12.549846 12.363279 2.429684 3.440209 5.964246 0.000000 12.191252 4.143916 5.534310 2.764114 7.629566 7.813715 6.221947 9.335387 9.818744 4.087283 6.397783 3.479295 11.344809 2.836781 2.181283 4.204049 3.323336 4.863407 1.105920 5.300365 4.524833 8.253135 8.210101 7.460606 7.357948 5.744645 6.463588 9.875554 9.804958 9.483133 9.535772 3.962080 3.953057 6.231352 6.541878 7.421130 11.780869 11.833426 2.674274 3.581130 5.940262 1.782713 0.000000 13.751042 5.593702 7.155827 3.957969 9.074958 9.279486 7.655772 10.798330 11.259402 5.727081 8.076953 4.984623 12.777341 3.470477 2.169943 4.656033 2.636857 4.852922 1.102719 6.021369 4.044461 9.775103 9.527607 8.802640 8.923107 7.048107 7.808074 11.247038 11.349461 10.991783 10.865847 5.716249 5.452725 7.977487 8.139566 9.100352 13.184056 13.204699 3.800359 2.370294 5.928444 1.777599 1.787327 0.000000 8.299677 2.309643 4.407374 3.128170 4.645868 4.119261 4.138890 5.326235 5.507047 4.206995 5.863260 2.888648 6.909950 2.981726 4.316087 2.166119 4.892027 3.193431 5.453835 1.105198 4.446134 5.685544 4.900142 3.172535 4.174362 3.174009 4.957147 5.604026 6.234565 5.570342 4.833481 4.909470 4.805428 6.259697 6.513780 6.248465 7.268568 7.186908 4.060014 5.971514 3.357438 5.836653 5.403127 6.358732 0.000000 8.924823 3.186748 4.295938 2.781661 4.340119 4.390436 3.608367 5.667484 6.257573 4.072080 5.733911 3.037236 7.624449 2.811075 4.176543 2.174695 4.864788 3.345848 5.238258 1.106697 4.541631 5.408227 4.315917 3.548149 4.718587 2.501407 4.080353 5.710647 6.511320 6.513899 5.695287 5.027248 4.278789 6.352324 6.109680 6.178825 8.173791 7.712659 3.389528 5.938973 3.616709 5.295412 5.404842 6.214504 1.774945 0.000000 9.331948 4.012946 5.801318 4.036386 5.628878 5.279816 5.188993 6.311361 6.530794 5.582079 7.264827 4.300224 7.774559 3.468437 4.643857 2.167554 4.849437 2.635038 6.002651 1.103266 4.035978 6.732527 5.541651 4.232306 5.617170 4.109133 5.780946 6.293193 7.306454 6.827828 5.713138 6.410062 5.924848 7.797595 7.765642 7.628976 8.126088 7.828469 4.803220 5.922736 2.365940 6.286820 6.267215 6.812806 1.798955 1.791141 0.000000 13.553557 6.256007 8.722104 5.355964 9.624739 9.388240 8.657936 10.635952 10.731939 7.740830 10.094225 6.312379 12.062448 3.915973 3.446815 3.455591 2.178372 2.176693 4.723783 4.715744 1.095532 10.640949 9.759222 8.468784 9.348632 7.637844 9.076114 10.825651 11.537505 10.721545 9.933185 8.162731 7.822761 10.280420 10.448673 10.829960 12.252799 12.297655 5.866320 2.511249 2.505553 5.368738 5.440608 4.727067 5.315501 5.463517 4.713140 0.000000 C17H27ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.6476999999998 AuxInfo=1/0/N:19,20,11,8,6,9,5,21,17,18,13,7,10,15,16,12,14,1,4,3,2/E:(1,2)(9,10)(14,15)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,21.1/rA:48ClO1NNCCCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s8;s3;s3;s2s4s10;s1s9;s4;s14;s14;s15;s16;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4838606 0.0926924 0.0819362 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= 17020 NPrTT= 83957 LenC2= 14042 LenP2D= 42817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.93D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 251 252 253 253 253 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1307.09788575978 -1307.02014844162 0.077737318161 -1307.36577729113 -0.345628849511 -1307.25449295411 0.111284337017 -1307.51845077431 -0.263957820202 -1307.56994182017 -0.051491045856 -1307.57098566402 -0.001043843854 -1307.57139965780 -0.000413993773 -1307.57144196304 -0.000042305242 -1307.57144464241 -0.000002679375 -1307.57148834731 -0.000043704896 -1307.57148865348 -0.000000306168 -1307.57148857710 0.000000076378 -1307.57148881322 -0.000000236117 -1307.57148883739 -0.000000024176 -1307.57148883916 -0.000000001768 -1307.57148883920 -0.000000000037 -1307.57148883924 -0.000000000039 -1307.57148884 18 1.301818826616e+03 -6.554173498807e+03 2.199830215609e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680690. IVT= 244862 IEndB= 244862 NGot= 2818572288 MDV= 2129064671 LenX= 2129064671 LenY= 2128990246 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= 37128 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 2818571532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449901. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 3.55D+02 8.16D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 1.01D+02 1.97D+00. 144 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 2.38D-01 4.11D-02. 144 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 5.28D-05 5.76D-04. 71 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 5.99D-09 9.23D-06. 4 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 4.52D-13 7.34D-08. 2 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 4.71D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 653 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.082 18.148 222.719 6.694 -9.361 144.550 413.047 27.200 390.697 2.866 -15.063 254.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3560.600S 2017-04-30T19:40:06.000+02:00 -100.67171 -18.73403 -14.03802 -13.99378 -10.00315 -9.94754 -9.94539 -9.93729 -9.92050 -9.91899 -9.91745 -9.91366 -9.90447 -9.90328 -9.90280 -9.90107 -9.89951 -9.88862 -9.88488 -9.88204 -9.87692 -9.15042 -6.97593 -6.96275 -6.96250 -0.94849 -0.85784 -0.84303 -0.77528 -0.75997 -0.71651 -0.71302 -0.69328 -0.68227 -0.66005 -0.63663 -0.62995 -0.61358 -0.59307 -0.56601 -0.54275 -0.53413 -0.51582 -0.51127 -0.50355 -0.47894 -0.44636 -0.43750 -0.42941 -0.42032 -0.41996 -0.41250 -0.40493 -0.38979 -0.38392 -0.38053 -0.37799 -0.36756 -0.36390 -0.36087 -0.36025 -0.35633 -0.34991 -0.34463 -0.34094 -0.33545 -0.33143 -0.32697 -0.31622 -0.30573 -0.30476 -0.30451 -0.29809 -0.29016 -0.27970 -0.27694 -0.27062 -0.24829 -0.23975 -0.23740 -0.21406 -0.20677 -0.20075 -0.16390 -0.04700 -0.03202 -0.02048 -0.01711 0.03709 0.06663 0.08355 0.08737 0.09150 0.09453 0.09843 0.10019 0.10631 0.11069 0.11914 0.12573 0.13090 0.13444 0.13666 0.14179 0.14298 0.14644 0.14903 0.15144 0.15646 0.15929 0.16156 0.16794 0.17014 0.17091 0.17809 0.18004 0.18155 0.18628 0.18955 0.19805 0.20194 0.20594 0.21249 0.21990 0.22558 0.23390 0.23839 0.24106 0.24273 0.24597 0.25220 0.25667 0.26374 0.27269 0.27783 0.28526 0.28958 0.29761 0.30290 0.30319 0.30756 0.31381 0.32385 0.33172 0.33954 0.34361 0.34611 0.34671 0.35346 0.36192 0.36966 0.37306 0.37485 0.38166 0.38521 0.39146 0.39756 0.39791 0.40404 0.40820 0.41475 0.41907 0.42837 0.43285 0.43720 0.44194 0.44928 0.45369 0.47049 0.47146 0.47946 0.49023 0.49442 0.51432 0.51517 0.52197 0.53158 0.54093 0.56368 0.56752 0.60051 0.62156 0.62574 0.63122 0.64154 0.65974 0.67385 0.68819 0.70881 0.71963 0.72858 0.75086 0.76601 0.78143 0.80525 0.81320 0.82854 0.84267 0.84828 0.86352 0.87260 0.89317 0.90531 0.91020 0.92900 0.93469 0.94711 0.95376 0.96384 0.98201 0.98541 1.00499 1.01091 1.02142 1.02972 1.03887 1.04560 1.06122 1.06834 1.08652 1.09222 1.09392 1.10073 1.11716 1.12243 1.14848 1.15395 1.15623 1.17008 1.17915 1.18990 1.21258 1.21402 1.21769 1.24207 1.25417 1.27092 1.29652 1.32158 1.35022 1.37290 1.38441 1.44189 1.50104 1.51917 1.52120 1.76573 5.91640 5.92819 5.94414 8.66748 22.31110 22.45545 22.48084 22.54469 22.55424 22.57046 22.59465 22.60774 22.61932 22.62244 22.64642 22.65623 22.67955 22.68570 22.69447 22.70179 22.79568 31.51531 31.52801 41.58487 217.53944 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.096592 -0.219207 -0.072737 -0.475444 -0.431447 -0.331035 -0.359920 -0.335658 -0.349740 -0.474801 -0.630036 0.183994 -0.589827 0.161854 0.339887 0.370075 -0.422247 -0.416663 -0.835335 -0.828087 -0.231536 0.201008 0.199708 0.179671 0.235751 0.219988 0.186909 0.177652 0.210325 0.234399 0.205047 0.237625 0.173685 0.226862 0.186027 0.237150 0.264732 0.253256 0.298992 0.232717 0.232875 0.221590 0.243891 0.237485 0.290010 0.212293 0.218804 0.226051 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 Cl O N N C C C C C C C C C C C C C C C C C -0.096592 -0.219207 -0.072737 -0.176451 -0.030731 0.084387 0.046976 0.052319 0.089706 -0.063491 0.020003 0.183994 -0.071838 0.161854 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3.0753 6.8315 15.7346 34.4860 51.2072 60.0747 72.2900 87.8387 91.9757 100.8874 114.3564 139.5974 161.7492 169.6911 179.5727 197.9563 210.8142 227.2822 237.5799 243.4554 276.3396 295.1071 299.3353 322.9079 324.4934 339.3623 368.5994 395.6303 447.7524 465.7455 508.9131 516.8379 518.3259 534.0670 553.7072 589.4462 591.7063 602.3569 675.5130 715.1397 725.9236 755.5713 769.1118 779.3102 798.1840 833.0976 846.6073 867.8559 899.2920 906.4441 916.9092 943.3847 964.8927 976.1653 981.7998 987.6565 1016.4287 1039.9446 1041.6445 1045.6112 1053.2162 1056.7082 1068.0052 1081.3969 1096.0496 1099.9756 1111.2973 1114.6938 1148.9930 1167.0976 1177.7598 1180.1355 1215.7035 1223.0868 1232.7726 1259.7952 1260.1375 1269.1366 1278.2869 1283.5869 1288.0504 1294.6419 1304.1690 1324.0262 1356.3857 1361.2060 1365.1664 1369.4635 1378.3185 1395.2263 1399.7084 1428.4032 1435.1471 1443.8602 1446.8017 1449.6296 1449.9836 1456.2486 1460.4975 1467.1754 1467.7944 1471.3564 1471.8590 1474.4799 1483.2169 1486.6609 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