Gaussian 09 GINC-KIMIK2033 CBGUSER 000104163 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.14389999999992 0 1 AuxInfo=1/0/N:13,14,15,16,6,7,10,11,8,9,12,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:11.3,16.1/rA:42O1NNNNCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s6;s3s7;s4s6;s5s7;s1s4s5;s2;s2;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19344.inp" -scrdir="/scratch/" chk=000104163.chk nprocshared=4 mem=7GB #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 000104163 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 16 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 12 8 13 14 9 15 16 10 12 29 11 12 30 8 10 17 18 9 11 19 20 21 22 23 24 25 26 27 28 31 32 33 34 35 36 37 38 39 40 41 42 1.2303 1.4579 1.464 1.4641 1.458 1.464 1.4641 1.4439 1.3926 1.0153 1.4372 1.3964 1.0154 1.5314 1.5275 1.0974 1.096 1.5314 1.5274 1.0979 1.0956 1.0984 1.0974 1.098 1.098 1.0954 1.0952 1.0951 1.0955 1.0939 1.0964 1.0963 1.0957 1.0962 1.0958 1.094 1.0963 1.0963 1.0958 1.0961 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 9 9 15 10 10 12 11 11 12 8 8 8 10 10 17 9 9 9 11 11 19 2 2 2 6 6 21 3 3 3 7 7 23 4 4 4 6 6 25 5 5 5 7 7 27 1 1 4 2 2 2 31 31 32 2 2 2 34 34 35 3 3 3 37 37 38 3 3 3 40 40 41 2 2 2 3 3 3 4 4 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 14 15 16 16 12 29 29 12 30 30 10 17 18 17 18 18 11 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 4 5 5 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 110.624 110.6184 110.2787 110.6266 110.6179 110.2762 122.8166 118.4433 118.7391 123.4281 118.2059 118.3644 114.4022 109.3103 110.2105 108.4496 107.5637 106.5992 114.3913 109.0504 110.3583 109.1056 106.9874 106.6547 111.9406 109.7168 111.0062 106.5459 111.1415 106.2238 111.9407 109.1864 111.5967 107.0835 110.5039 106.2574 112.5422 109.1852 107.1027 109.7901 110.174 107.9087 112.5512 107.3516 108.9983 110.2978 109.6054 107.9044 124.2823 124.2134 111.5043 111.8449 110.234 112.2915 105.7868 108.4959 107.9038 110.6609 112.1082 110.586 108.4426 106.4646 108.3783 111.818 110.2372 112.2811 105.7938 108.5235 107.9056 110.6704 112.1204 110.5848 108.4496 106.4422 108.3713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 14 14 14 8 8 8 14 14 14 8 8 8 13 13 13 15 15 15 16 16 16 9 9 9 16 16 16 9 9 9 15 15 15 12 12 12 29 29 29 10 10 29 29 12 12 12 30 30 30 11 11 30 30 10 10 10 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 11 11 11 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 6 21 22 6 21 22 31 32 33 31 32 33 34 35 36 34 35 36 7 23 24 7 23 24 37 38 39 37 38 39 40 41 42 40 41 42 6 25 26 6 25 26 1 5 1 5 7 27 28 7 27 28 1 4 1 4 2 21 22 2 21 22 2 21 22 4 25 26 4 25 26 4 25 26 3 23 24 3 23 24 3 23 24 5 27 28 5 27 28 5 27 28 76.867 -165.0658 -47.9666 -160.6355 -42.5683 74.5309 -63.3425 179.2607 58.9151 173.9618 56.5651 -63.7805 60.8011 -60.4047 178.5242 -176.5 62.2942 -58.7769 76.8674 -164.7407 -47.5763 -160.6368 -42.2448 74.9196 -63.3019 179.3073 58.9643 174.003 56.6122 -63.7308 60.9187 -60.3111 178.6193 -176.3811 62.3891 -58.6805 90.0076 -32.1712 -148.7679 -89.6314 148.1898 31.5931 -0.0403 179.9941 179.5977 -0.3679 -89.9901 148.4574 31.8279 89.5342 -32.0183 -148.6478 0.027 179.9927 -179.4966 0.4691 -179.4339 60.6258 -54.6753 58.7502 -61.1902 -176.4912 -58.0936 -178.0339 66.665 58.5705 -179.5932 -60.8838 -179.1435 -57.3071 61.4023 -64.2156 57.6208 176.3302 -179.4354 60.9307 -54.3854 58.0994 -61.5345 -176.8506 -58.7435 -178.3773 66.3066 -61.4279 58.4332 177.099 61.0072 -179.1317 -60.4659 176.0292 -64.1096 54.5562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 252 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 9711 LenP2D= 30329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.39D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00129 0.00209 0.00228 0.00380 0.00422 0.00485 0.00661 0.00723 0.00852 0.00856 0.00885 0.01267 0.01393 0.01635 0.01877 0.02404 0.02575 0.03553 0.03639 0.04141 0.04319 0.04450 0.04478 0.04795 0.04890 0.05354 0.05430 0.05487 0.05545 0.05987 0.07017 0.07059 0.07113 0.07185 0.07457 0.07508 0.07511 0.07525 0.08365 0.08432 0.09579 0.09625 0.09834 0.09890 0.11783 0.12243 0.12581 0.12938 0.13093 0.13120 0.15404 0.15847 0.15956 0.15986 0.15991 0.16001 0.16010 0.16024 0.16056 0.16069 0.16096 0.16136 0.16247 0.16341 0.17902 0.18071 0.19054 0.19147 0.21163 0.21745 0.21860 0.22132 0.22312 0.22742 0.24819 0.25144 0.25432 0.27210 0.29393 0.29624 0.30011 0.30498 0.33138 0.33866 0.33877 0.33918 0.33947 0.33982 0.34002 0.34053 0.34090 0.34101 0.34120 0.34127 0.34147 0.34155 0.34157 0.34159 0.34200 0.34223 0.34261 0.34301 0.34382 0.34403 0.34555 0.35074 0.36055 0.36484 0.36721 0.36896 0.38489 0.39136 0.39343 0.40532 0.45130 0.45399 0.46437 0.48127 0.82997 RFO step: Lambda=-4.09332370D-08. 1 2 0.00091651 0.00000053 0.00000059 0.00000045 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 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 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 2.40288 2.80142 2.79233 2.79135 2.80095 2.79143 2.79192 2.78041 2.64250 1.92802 2.77891 2.64395 1.92754 2.91434 2.92394 2.09255 2.08883 2.91350 2.92568 2.08848 2.09292 2.09599 2.12793 2.09533 2.12744 2.08497 2.09616 2.09567 2.08500 2.08316 2.08742 2.11862 2.08803 2.11900 2.08778 2.08364 2.08740 2.11911 2.08826 2.11864 2.08783 1.97991 1.94966 1.94656 1.97956 1.94963 1.94567 2.11646 2.06750 2.09624 2.11306 2.07422 2.09586 1.97063 1.88732 1.94104 1.89893 1.88725 1.87606 1.96725 1.90636 1.92636 1.91037 1.87621 1.87490 1.98077 1.87075 1.93925 1.89220 1.91104 1.86524 1.98543 1.86418 1.94579 1.89559 1.90234 1.86582 1.99042 1.84878 1.90627 1.91212 1.91801 1.88448 1.99167 1.90391 1.85175 1.91899 1.90898 1.88477 2.14133 2.13899 2.00282 1.92918 1.90711 1.97379 1.87973 1.88624 1.88500 1.91544 1.98059 1.91394 1.88488 1.88448 1.88183 1.92900 1.90757 1.97367 1.87810 1.88795 1.88466 1.91492 1.98012 1.91450 1.88501 1.88427 1.88236 1.13288 -3.06171 -1.02970 -2.93208 -0.84349 1.18852 -1.05327 -3.11889 1.06416 3.01007 0.94444 -1.15568 0.98731 -1.12310 3.05465 -3.05972 1.11304 -0.99238 1.13267 -3.05936 -1.02702 -2.93383 -0.84268 1.18967 -1.06162 -3.12543 1.05781 3.00281 0.93900 -1.16094 0.99399 -1.11590 3.06110 -3.05428 1.11902 -0.98717 1.84038 -0.26383 -2.28948 -1.21826 2.96072 0.93507 0.02177 -3.12964 3.07905 -0.07236 -1.78337 2.34611 0.31972 1.34773 -0.80598 -2.83237 -0.04120 3.11020 3.11102 -0.02077 3.01015 0.93383 -1.09518 0.90815 -1.16818 3.08600 -1.14784 3.05903 1.03002 1.15240 -3.06234 -0.99456 -3.03543 -0.96699 1.10080 -1.00284 1.06560 3.13339 3.05165 0.97837 -1.04846 0.92411 -1.14916 3.10719 -1.13347 3.07644 1.04961 -1.15241 0.99311 3.05994 0.97285 3.11837 -1.09798 3.00411 -1.13356 0.93328 0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00008 0.00005 0.00004 0.00004 0.00001 -0.00001 0.00007 -0.00002 0.00000 0.00006 -0.00006 0.00001 -0.00001 -0.00006 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00010 -0.00011 -0.00002 -0.00007 -0.00002 0.00002 -0.00008 -0.00001 0.00006 0.00000 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0.00053 0.00025 0.00074 0.00046 -0.00032 -0.00029 -0.00040 -0.00046 -0.00042 -0.00054 -0.00039 -0.00035 -0.00047 0.00022 0.00013 0.00018 0.00025 0.00015 0.00021 0.00022 0.00013 0.00018 0.00043 0.00038 0.00032 0.00042 0.00037 0.00031 0.00047 0.00042 0.00036 -0.00013 -0.00016 -0.00009 -0.00006 -0.00009 -0.00002 -0.00012 -0.00016 -0.00008 0.00001 0.00000 -0.00001 0.00004 -0.00008 -0.00006 -0.00001 0.00005 -0.00003 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00007 0.00000 0.00003 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00003 -0.00008 0.00011 0.00015 0.00004 -0.00002 0.00003 0.00009 -0.00008 -0.00001 0.00004 -0.00001 0.00007 -0.00005 0.00001 -0.00006 0.00002 -0.00003 -0.00001 -0.00001 0.00010 -0.00006 0.00004 -0.00004 0.00000 -0.00002 0.00008 -0.00007 -0.00010 0.00007 0.00000 0.00007 -0.00002 -0.00003 -0.00006 0.00008 -0.00007 0.00004 0.00004 -0.00002 -0.00005 -0.00004 0.00000 0.00002 0.00007 0.00001 -0.00006 0.00006 0.00000 -0.00002 0.00005 0.00000 -0.00003 0.00000 -0.00001 -0.00003 -0.00003 0.00004 0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00003 -0.00002 -0.00004 0.00000 -0.00002 0.00008 0.00002 -0.00003 -0.00004 -0.00001 0.00005 0.00002 -0.00009 -0.00004 -0.00007 -0.00017 -0.00021 -0.00019 -0.00021 -0.00011 -0.00010 -0.00012 0.00011 0.00015 0.00010 0.00005 0.00008 0.00003 0.00031 0.00039 0.00040 0.00054 0.00062 0.00063 -0.00038 -0.00037 -0.00041 -0.00059 -0.00059 -0.00063 0.00030 0.00030 0.00024 0.00041 0.00041 0.00035 0.00050 0.00043 0.00045 -0.00014 -0.00020 -0.00019 -0.00034 -0.00053 0.00030 0.00012 -0.00024 -0.00020 -0.00019 -0.00082 -0.00078 -0.00077 -0.00029 -0.00010 0.00030 0.00049 -0.00037 -0.00033 -0.00028 -0.00032 -0.00028 -0.00023 -0.00028 -0.00023 -0.00019 -0.00031 -0.00021 -0.00020 -0.00033 -0.00024 -0.00022 -0.00043 -0.00034 -0.00032 0.00036 0.00028 0.00028 0.00039 0.00031 0.00031 0.00049 0.00041 0.00041 0.00020 0.00013 0.00019 0.00016 0.00009 0.00015 0.00014 0.00007 0.00013 0.00005 0.00008 0.00004 0.00008 -0.00004 -0.00005 -0.00002 0.00013 -0.00005 0.00000 0.00009 -0.00004 0.00001 -0.00001 -0.00014 -0.00001 0.00003 -0.00002 -0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00010 -0.00016 -0.00005 -0.00014 0.00009 0.00017 -0.00003 -0.00003 0.00009 0.00009 -0.00014 0.00004 0.00022 -0.00013 0.00006 0.00002 -0.00013 -0.00006 0.00010 0.00002 -0.00007 -0.00008 0.00011 -0.00009 -0.00010 0.00000 -0.00007 -0.00001 0.00022 -0.00003 -0.00015 0.00012 -0.00006 0.00012 0.00000 0.00000 -0.00022 0.00009 -0.00005 0.00003 0.00020 -0.00006 -0.00009 -0.00007 0.00002 0.00007 0.00002 0.00007 -0.00009 0.00002 0.00007 0.00001 0.00001 -0.00001 -0.00004 0.00006 -0.00003 -0.00003 -0.00002 0.00004 -0.00001 -0.00003 0.00006 0.00003 0.00001 0.00004 -0.00004 -0.00002 -0.00002 0.00000 0.00009 0.00003 -0.00005 -0.00008 0.00000 -0.00026 -0.00034 -0.00042 -0.00055 -0.00064 -0.00071 -0.00099 -0.00095 -0.00091 -0.00064 -0.00060 -0.00056 0.00026 0.00031 0.00023 -0.00005 0.00000 -0.00009 0.00022 0.00036 0.00039 0.00041 0.00055 0.00058 -0.00121 -0.00118 -0.00119 -0.00136 -0.00133 -0.00134 0.00044 0.00044 0.00036 0.00046 0.00046 0.00038 -0.00006 -0.00003 0.00001 -0.00047 -0.00044 -0.00040 0.00003 0.00013 0.00045 0.00054 0.00012 0.00015 0.00010 -0.00066 -0.00063 -0.00068 0.00024 0.00015 0.00103 0.00094 -0.00069 -0.00061 -0.00068 -0.00078 -0.00070 -0.00077 -0.00066 -0.00058 -0.00066 -0.00008 -0.00008 -0.00001 -0.00008 -0.00008 -0.00001 -0.00021 -0.00021 -0.00014 0.00079 0.00066 0.00060 0.00081 0.00068 0.00062 0.00095 0.00082 0.00076 0.00007 -0.00003 0.00010 0.00011 0.00000 0.00013 0.00002 -0.00009 0.00004 2.40294 2.80150 2.79237 2.79143 2.80090 2.79138 2.79189 2.78054 2.64245 1.92802 2.77899 2.64391 1.92755 2.91433 2.92380 2.09254 2.08886 2.91348 2.92564 2.08847 2.09293 2.09599 2.12790 2.09533 2.12741 2.08499 2.09615 2.09566 2.08498 2.08316 2.08743 2.11859 2.08803 2.11897 2.08777 2.08367 2.08739 2.11909 2.08826 2.11861 2.08783 1.97981 1.94950 1.94651 1.97941 1.94972 1.94584 2.11643 2.06747 2.09633 2.11315 2.07408 2.09590 1.97086 1.88719 1.94110 1.89895 1.88712 1.87600 1.96735 1.90638 1.92629 1.91030 1.87632 1.87481 1.98067 1.87075 1.93918 1.89219 1.91126 1.86521 1.98527 1.86429 1.94573 1.89571 1.90234 1.86582 1.99020 1.84888 1.90622 1.91215 1.91821 1.88443 1.99158 1.90384 1.85177 1.91906 1.90900 1.88484 2.14124 2.13901 2.00289 1.92918 1.90711 1.97378 1.87969 1.88630 1.88498 1.91542 1.98057 1.91398 1.88486 1.88445 1.88189 1.92903 1.90758 1.97371 1.87805 1.88793 1.88464 1.91492 1.98021 1.91452 1.88496 1.88419 1.88236 1.13262 -3.06206 -1.03012 -2.93263 -0.84413 1.18781 -1.05426 -3.11984 1.06325 3.00943 0.94385 -1.15625 0.98757 -1.12279 3.05488 -3.05978 1.11305 -0.99247 1.13289 -3.05900 -1.02663 -2.93342 -0.84213 1.19025 -1.06283 -3.12661 1.05663 3.00144 0.93767 -1.16228 0.99443 -1.11546 3.06146 -3.05382 1.11947 -0.98680 1.84032 -0.26386 -2.28946 -1.21872 2.96028 0.93468 0.02180 -3.12951 3.07950 -0.07182 -1.78325 2.34626 0.31982 1.34707 -0.80661 -2.83305 -0.04096 3.11035 3.11206 -0.01983 3.00946 0.93321 -1.09586 0.90737 -1.16887 3.08523 -1.14850 3.05844 1.02936 1.15232 -3.06243 -0.99457 -3.03551 -0.96707 1.10078 -1.00305 1.06539 3.13325 3.05244 0.97903 -1.04786 0.92492 -1.14848 3.10781 -1.13252 3.07726 1.05037 -1.15234 0.99307 3.06004 0.97296 3.11837 -1.09784 3.00412 -1.13365 0.93332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.004239 0.000916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.025645e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 12 8 13 14 9 15 16 10 12 29 11 12 30 8 10 17 18 9 11 19 20 21 22 23 24 25 26 27 28 31 32 33 34 35 36 37 38 39 40 41 42 1.2716 1.4824 1.4776 1.4771 1.4822 1.4772 1.4774 1.4713 1.3984 1.0203 1.4705 1.3991 1.02 1.5422 1.5473 1.1073 1.1054 1.5418 1.5482 1.1052 1.1075 1.1091 1.1261 1.1088 1.1258 1.1033 1.1092 1.109 1.1033 1.1024 1.1046 1.1211 1.1049 1.1213 1.1048 1.1026 1.1046 1.1214 1.1051 1.1211 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 13 9 9 15 10 10 12 11 11 12 8 8 8 10 10 17 9 9 9 11 11 19 2 2 2 6 6 21 3 3 3 7 7 23 4 4 4 6 6 25 5 5 5 7 7 27 1 1 4 2 2 2 31 31 32 2 2 2 34 34 35 3 3 3 37 37 38 3 3 3 40 40 41 2 2 2 3 3 3 4 4 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 14 15 16 16 12 29 29 12 30 30 10 17 18 17 18 18 11 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 4 5 5 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 113.4408 111.7075 111.5298 113.4203 111.7056 111.4788 121.2644 118.4587 120.1055 121.0693 118.844 120.0839 112.9089 108.1353 111.2133 108.8006 108.1317 107.4905 112.7149 109.2265 110.3722 109.4563 107.4991 107.4238 113.49 107.1862 111.1107 108.4153 109.4947 106.8705 113.7565 106.8094 111.4854 108.6094 108.9959 106.9037 114.0426 105.9274 109.2214 109.5562 109.8937 107.973 114.1141 109.0861 106.0977 109.9503 109.3767 107.9893 122.6893 122.5549 114.7533 110.5337 109.2691 113.0899 107.7007 108.0734 108.0028 109.7468 113.4797 109.6605 107.9955 107.9727 107.821 110.5237 109.2959 113.0829 107.607 108.1716 107.9833 109.7167 113.4527 109.6926 108.0032 107.9606 107.8512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 14 14 14 8 8 8 14 14 14 8 8 8 13 13 13 15 15 15 16 16 16 9 9 9 16 16 16 9 9 9 15 15 15 12 12 12 29 29 29 10 10 29 29 12 12 12 30 30 30 11 11 30 30 10 10 10 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 11 11 11 19 19 19 20 20 20 9 9 9 19 19 19 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 6 21 22 6 21 22 31 32 33 31 32 33 34 35 36 34 35 36 7 23 24 7 23 24 37 38 39 37 38 39 40 41 42 40 41 42 6 25 26 6 25 26 1 5 1 5 7 27 28 7 27 28 1 4 1 4 2 21 22 2 21 22 2 21 22 4 25 26 4 25 26 4 25 26 3 23 24 3 23 24 3 23 24 5 27 28 5 27 28 5 27 64.9094 -175.4233 -58.9975 -167.9956 -48.3283 68.0975 -60.3477 -178.6994 60.9722 172.4643 54.1127 -66.2158 56.5689 -64.349 175.0188 -175.3093 63.7728 -56.8594 64.8974 -175.2885 -58.8437 -168.096 -48.2818 68.163 -60.8264 -179.0738 60.6082 172.0481 53.8007 -66.5172 56.9517 -63.9362 175.3881 -174.9972 64.1149 -56.5608 105.4459 -15.1163 -131.1774 -69.8009 169.6369 53.5757 1.2474 -179.3151 176.4168 -4.1457 -102.1796 134.4224 18.3187 77.219 -46.179 -162.2827 -2.3605 178.2011 178.2483 -1.1901 172.4689 53.5044 -62.7491 52.033 -66.9316 176.815 -65.7662 175.2693 59.0158 66.0278 -175.4594 -56.9838 -173.9173 -55.4045 63.0711 -57.4584 61.0544 179.53 174.8464 56.0565 -60.0722 52.9478 -65.8421 178.0291 -64.9433 176.2667 60.138 -66.0284 56.9008 175.3218 55.7403 178.6696 -62.9095 172.1226 -64.9482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6.765866 8.306870 3.373831 4.048976 6.698466 5.062668 0.000000 4.371338 8.957492 2.845690 5.576342 3.447662 7.331236 1.107528 7.984586 2.189173 6.742979 2.157481 4.332375 8.520989 9.941240 2.813927 4.249260 8.226307 6.692483 1.783553 0.000000 5.444333 2.097510 8.603986 3.420365 5.607386 2.165481 7.628961 1.109149 7.809102 2.753019 7.027901 4.767734 3.402190 2.574044 9.946145 8.860498 2.520372 3.096207 7.207311 8.669816 0.000000 4.809891 2.160584 6.924484 2.837222 4.545125 2.192132 6.235013 1.126051 6.258679 2.850349 5.896091 3.971657 2.757543 2.799547 8.299245 7.126178 3.095864 2.536791 5.780260 7.309410 1.795304 0.000000 4.729168 7.190105 2.092102 4.476979 2.764870 6.204216 2.167374 6.264937 1.108802 5.836235 2.772185 3.895568 6.881043 7.822596 3.397595 2.567232 7.282432 5.758389 2.530045 3.092449 6.884296 5.307267 0.000000 5.494333 8.916062 2.164868 5.697648 3.517808 7.705899 2.185033 7.905487 1.125795 7.111997 2.817085 4.845475 8.632011 9.572834 2.761172 2.805358 8.755086 7.269777 3.099203 2.524245 8.455519 6.983394 1.795207 0.000000 2.357804 4.695813 7.745031 2.067141 3.900801 2.180426 5.845947 3.518291 6.727239 1.103317 4.940169 2.520902 5.174316 5.916933 8.729758 8.588083 2.472002 2.497501 5.430338 6.616786 3.746588 3.861996 6.231334 7.348459 0.000000 3.710197 4.149471 8.340323 2.114197 4.387035 2.189185 6.695829 2.804845 7.259956 1.109239 5.708135 3.277099 5.073534 5.037074 9.495628 8.932049 2.530236 3.087044 6.418373 7.600541 2.521939 3.189997 6.548631 7.778073 1.789693 0.000000 3.726876 8.539008 4.214117 4.398154 2.111590 6.726862 2.190530 7.284947 2.801824 5.723977 1.108982 3.289652 8.524060 9.395774 4.705939 5.185228 7.652771 6.455734 3.100040 2.525025 7.679352 6.602884 3.082963 2.583715 5.708650 6.294846 0.000000 2.365669 7.975055 4.704051 3.905888 2.068714 5.899698 2.178935 6.783735 3.514925 4.949682 1.103335 2.527937 7.872891 9.052258 5.135225 5.931543 6.692737 5.498535 2.527975 2.437338 7.284043 6.314895 3.797550 3.793205 4.651652 5.689863 1.789684 0.000000 3.248587 4.428572 6.124711 1.020264 2.527068 2.936531 4.808306 3.013751 5.027398 2.153234 3.995412 2.104177 4.947058 5.148595 7.375338 6.574348 3.936737 3.254482 4.695580 5.837188 3.194772 2.440387 4.196875 5.509302 2.985188 2.486133 4.522269 4.413423 0.000000 3.248212 6.347980 4.419186 2.525886 1.020011 4.843638 2.995207 5.072625 3.082793 3.996456 2.156417 2.104447 6.499716 7.060216 5.531260 4.996692 5.876467 4.752776 3.330839 3.976533 5.418103 4.288723 2.445693 3.346840 4.404913 4.502364 2.450849 2.978717 2.268944 0.000000 5.568930 2.131033 7.724233 4.734715 6.222407 2.737019 7.150311 2.747452 7.475582 4.204295 7.212367 5.372729 1.102363 3.399534 8.887852 8.135805 2.925364 2.205356 6.278623 8.045017 3.758131 3.128132 6.791397 8.470019 4.642844 4.907525 8.196525 7.342033 4.931554 6.378164 0.000000 7.230979 2.116805 8.740911 6.065825 7.604640 4.046487 8.537200 3.418619 8.622176 5.550568 8.669056 6.876619 1.104615 2.642004 9.978985 8.890491 4.125851 3.824409 7.706777 9.477602 4.206477 3.766968 7.834525 9.595825 6.157002 6.037728 9.593421 8.923426 6.033074 7.580953 1.782089 0.000000 6.150803 2.177083 7.046073 4.892153 6.115419 3.517507 6.961255 2.799541 6.907704 4.787149 7.158446 5.609315 1.121125 2.803080 8.345107 7.149657 4.073471 3.153749 6.208179 7.944500 3.771259 2.609830 6.081559 7.858947 5.502342 5.400366 8.035479 7.551227 4.729141 6.004215 1.799710 1.800720 0.000000 7.604420 2.122651 9.891395 5.606591 7.607167 4.046585 9.383254 2.674746 9.332781 5.014350 9.004831 6.906526 3.397836 1.104940 11.301864 9.886315 4.130252 4.718363 8.889410 10.456012 2.315380 3.150628 8.330039 10.025717 5.954961 4.805212 9.662029 9.366077 5.229401 7.290431 4.230321 3.641124 3.819899 0.000000 7.459232 2.181534 8.638290 5.506879 7.101053 4.284177 8.530909 2.800019 8.269406 5.311953 8.407065 6.647951 2.789180 1.121324 10.070533 8.474837 4.718416 4.615838 8.026352 9.612542 2.992387 2.686093 7.247393 9.001193 6.302076 5.396741 9.072130 8.916281 4.994360 6.695256 3.822401 3.074175 2.686273 1.801060 0.000000 8.227478 2.121460 9.940172 6.494246 8.316147 4.630900 9.715455 3.403060 9.631262 5.928338 9.600076 7.633672 2.669365 1.104806 11.314691 9.889585 4.663521 4.953364 9.072978 10.757075 3.583154 3.810170 8.675599 10.450806 6.769423 5.998633 10.368373 9.961471 6.202456 8.067927 3.648353 2.387959 3.138977 1.787412 1.798957 0.000000 6.256657 9.891401 2.130686 7.243603 5.261246 8.680240 2.745297 9.155167 2.750178 8.388624 4.200026 6.154852 9.190863 10.779198 1.102614 3.398686 9.596024 7.899319 2.950567 2.196056 9.965482 8.391621 3.757796 3.135144 8.364978 9.312720 4.492527 4.601372 7.375640 5.573824 8.774190 10.009598 8.455077 11.450797 10.330270 11.471592 0.000000 7.599553 10.286741 2.116728 8.212425 6.370533 9.479728 4.053220 9.713411 3.418124 9.378127 5.547588 7.317750 9.474240 11.005250 1.104606 2.638824 10.437337 8.685608 4.160808 3.811360 10.558019 8.854735 4.201102 3.770011 9.513519 10.289323 5.794775 6.135851 8.175536 6.459269 9.203103 10.185729 8.598979 11.756651 10.424086 11.615846 1.781218 0.000000 7.267395 10.647502 2.176784 7.892284 5.756905 9.580293 3.514873 9.848845 2.795823 9.196352 4.758064 6.911675 10.056021 11.354718 1.121383 2.804415 10.582446 8.923460 4.091768 3.132943 10.561821 8.951280 3.765310 2.610616 9.315517 10.005957 4.681944 5.417255 7.820254 5.793011 9.804026 10.892773 9.211937 11.972516 10.761600 12.097324 1.801241 1.800699 0.000000 6.808307 7.853084 2.122621 6.324142 5.010261 7.550341 4.049801 7.278976 2.677393 7.551953 5.028932 5.986108 7.301197 8.222753 3.396762 1.105058 8.619123 7.027152 4.154153 4.708447 7.977386 6.234850 2.311425 3.159180 8.082692 8.262239 5.285307 6.003932 5.886392 4.573425 7.408121 8.048220 6.284078 8.887609 7.442437 8.903576 4.229036 3.637236 3.821800 0.000000 7.621969 9.531183 2.181321 7.422263 5.668166 8.987031 4.281899 8.831343 2.796317 8.768723 5.297884 6.866883 9.032495 9.924976 2.790452 1.121135 10.068455 8.477389 4.738932 4.600032 9.465960 7.784699 2.981520 2.688804 9.201127 9.450440 5.242248 6.279042 7.022368 5.265585 9.074667 9.814577 8.044316 10.526314 9.141888 10.651479 3.824649 3.073186 2.690186 1.801089 0.000000 7.856544 9.217384 2.122145 7.768885 6.262820 8.899053 4.635393 8.755261 3.403530 8.958532 5.935057 7.236839 8.463963 9.658391 2.666569 1.104832 9.924025 8.229087 4.697114 4.939026 9.545014 7.771185 3.577974 3.815042 9.364335 9.764168 6.182058 6.791877 7.463397 6.012176 8.464773 9.116730 7.444344 10.413484 8.908291 10.240468 3.644392 2.382326 3.138220 1.787392 1.799170 0.000000 0.5766407 0.1796564 0.1467819 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= 201 201 201 201 202 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 9395 LenP2D= 29076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.16D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 200 200 200 200 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -727.573983639373 -727.573234474340 0.000749165034 -727.865720052265 -0.292485577925 -727.744879329210 0.120840723055 -727.957447800188 -0.212568470978 -727.990868576048 -0.033420775860 -727.991307443694 -0.000438867646 -727.991426832801 -0.000119389107 -727.991442488805 -0.000015656004 -727.991431478052 0.000011010753 -727.991431698698 -0.000000220646 -727.991431732216 -0.000000033518 -727.991431790386 -0.000000058170 -727.991431802607 -0.000000012220 -727.991431803177 -0.000000000570 -727.991431803215 -0.000000000038 -727.991431803217 -0.000000000003 -727.991431803 17 7.253265306107e+02 -4.022919799539e+03 1.405980627261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.67761433e-01 -7.45870462e-01 2.02393118e+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 8 7 7 7 7 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 -0.000193378 0.018032592 -0.048422490 -0.006185774 -0.004556205 -0.003280832 0.000180528 -0.005317516 -0.003870273 0.008391699 0.003108293 0.006035314 -0.013395366 0.001350957 0.008489785 0.001195705 -0.000111917 -0.006752978 0.005312692 0.001186323 -0.004708778 -0.010533501 0.017814994 -0.000949045 -0.014887651 0.010187037 -0.008766767 -0.005372489 -0.002496128 0.001010529 0.006853609 -0.001204398 -0.002289204 0.002355560 -0.017099339 0.045274923 -0.006260015 -0.002941193 -0.012470266 -0.009655106 -0.001576936 -0.003262522 0.002524300 -0.004242571 -0.013259174 -0.004511776 -0.005978556 -0.007149652 -0.006385336 -0.001653111 -0.001704634 0.003595529 -0.000897715 -0.005411204 -0.002646016 -0.001963075 -0.002958856 0.007853088 0.000416003 -0.003869643 -0.006140453 -0.002040377 0.005509021 0.014708904 -0.000979431 0.005083678 -0.005546849 -0.003836277 0.001290864 0.009636607 0.004845919 0.012840249 0.001058532 0.003945288 -0.003841504 -0.007283802 0.003478012 0.004993248 0.007303728 0.003586271 0.004854807 -0.000874528 0.003974287 -0.003994892 -0.001111281 -0.001066899 0.003043790 0.000771650 -0.000872965 0.003425532 0.001755441 0.005872474 -0.002111338 -0.003024532 -0.005204082 -0.001107413 0.013158159 -0.003751627 0.006939543 -0.003398816 0.003986158 0.003563968 0.009624331 -0.006554019 0.010498650 -0.000442712 -0.004965400 -0.003961602 -0.000725417 0.006218221 -0.002088984 0.001008218 -0.005752040 -0.001828585 0.008212659 0.002112517 0.012905621 -0.006072295 0.001325294 0.000843653 0.005267429 -0.002340909 0.014470035 0.003878726 -0.004037958 -0.003012576 0.048422490 0.008691895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.005259943798 -728.005280298447 -0.000020354649 -728.005280309595 -0.000000011148 -728.005280357323 -0.000000047728 -728.005280361832 -0.000000004509 -728.005280363018 -0.000000001186 -728.005280363093 -0.000000000075 -728.005280363127 -0.000000000034 -728.005280363 8 7.242979995795e+02 -3.938505631282e+03 1.364412789006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.711543 -14.011969 -14.011456 -13.987391 -13.987100 -10.011552 -9.925019 -9.924111 -9.918065 -9.917833 -9.909516 -9.908735 -9.906995 -9.905563 -9.887705 -9.887559 -0.940832 -0.839827 -0.833445 -0.832075 -0.819086 -0.704799 -0.688917 -0.634590 -0.633888 -0.632867 -0.613174 -0.567695 -0.546413 -0.534134 -0.513138 -0.506573 -0.504086 -0.446367 -0.427060 -0.424001 -0.421254 -0.414354 -0.403425 -0.401168 -0.394348 -0.375966 -0.368356 -0.363041 -0.357508 -0.347835 -0.345907 -0.341935 -0.338752 -0.331406 -0.325796 -0.320752 -0.320078 -0.313504 -0.305709 -0.293464 -0.291684 -0.288492 -0.286383 -0.202991 -0.200972 -0.194829 -0.158440 -0.157862 0.021263 0.035054 0.072207 0.073822 0.076644 0.095181 0.101180 0.103923 0.107330 0.109212 0.113002 0.117590 0.126703 0.128989 0.140586 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57.395875 57.400664 57.399118 57.397289 57.399358 57.397286 57.397297 57.400206 57.399673 57.377529 57.378315 80.072815 80.074965 80.072113 80.072109 105.846602 7.242979995795D+02 PT7158.600S 2017-07-28T23:31:47.000+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 O N N N N 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 -0.268338 -0.058467 -0.055444 -0.397808 -0.396857 -0.373149 -0.373918 -0.364986 -0.365135 -0.415069 -0.416911 0.285479 -0.642156 -0.635886 -0.644067 -0.636557 0.221624 0.234928 0.251614 0.203569 0.203415 0.187855 0.218035 0.172271 0.259652 0.202828 0.201939 0.258645 0.277677 0.277381 0.240295 0.224880 0.185978 0.230316 0.185650 0.227326 0.234274 0.227220 0.187294 0.229655 0.187758 0.227188 0.00000 -10.01155 -9.92502 -9.92411 -9.91807 -9.91783 -9.90952 -9.90874 -9.90699 -9.90556 -9.88771 -9.88756 -0.94083 -0.83983 -0.83345 -0.83208 -0.81909 -0.70480 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2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13250 0.85924 0.96951 0.85396 1.28764 1.06470 1.03546 0.45867 0.36173 0.29057 1.15941 0.83092 0.83371 0.73400 1.08054 0.95833 0.96638 0.25473 0.13179 0.12930 1.15941 0.83092 0.83374 0.73238 1.01553 0.91122 1.07892 0.17712 0.07752 0.26233 1.15911 0.83127 0.81774 0.69786 0.94421 1.12917 1.04798 0.12289 0.39379 0.26373 1.15911 0.83127 0.81752 0.69746 0.94457 1.14361 1.03353 0.12778 0.41645 0.23843 1.17429 0.81420 0.72643 0.61020 0.92211 0.85866 0.88212 0.15550 0.08507 0.13727 1.17430 0.81420 0.72711 0.60989 0.90861 0.86648 0.88614 0.17424 0.07153 0.14330 1.17438 0.81421 0.73302 0.61077 0.89002 0.84765 0.87869 0.18463 0.06227 0.13750 1.17437 0.81421 0.73293 0.60981 0.90450 0.83913 0.87323 0.18669 0.04936 0.14186 1.17431 0.81427 0.72899 0.64304 0.79843 0.91932 0.91515 0.07629 0.13465 0.18408 1.17431 0.81427 0.72915 0.64012 0.78515 0.91757 0.93026 0.06237 0.14087 0.18774 1.17451 0.81452 0.79322 0.10896 0.85262 0.80216 0.83445 0.09066 0.13736 0.08161 1.17429 0.81435 0.73331 0.69313 0.89740 0.90519 0.87311 0.18557 0.19361 0.15608 1.17431 0.81432 0.73471 0.68043 0.90857 0.88699 0.87511 0.19070 0.17991 0.16885 1.17429 0.81435 0.73333 0.69233 0.81655 0.94409 0.91459 0.11747 0.22407 0.19402 1.17431 0.81432 0.73459 0.68075 0.94045 0.84664 0.88314 0.22630 0.13556 0.17809 0.50977 0.27570 0.51378 0.26119 0.50958 0.25345 0.51453 0.28123 0.51627 0.27916 0.51093 0.32939 0.51737 0.28527 0.50991 0.32522 0.50697 0.23024 0.51452 0.28297 0.51430 0.28684 0.50714 0.22986 0.50003 0.22217 0.50038 0.22221 0.51501 0.24582 0.51328 0.26719 0.50813 0.30826 0.51386 0.26217 0.50859 0.30887 0.51324 0.26331 0.51509 0.24892 0.51325 0.26649 0.50817 0.30869 0.51399 0.26483 0.50867 0.30682 0.51327 0.26358 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 O N N N N 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 -0.313992 -0.079103 -0.079093 -0.407756 -0.409722 -0.365863 -0.375786 -0.333141 -0.326094 -0.388528 -0.381802 0.309937 -0.626032 -0.613895 -0.625084 -0.614150 0.214527 0.225026 0.236968 0.204241 0.204567 0.159679 0.197360 0.164869 0.262787 0.202517 0.198867 0.263002 0.277796 0.277407 0.239161 0.219533 0.183613 0.223972 0.182538 0.223449 0.235989 0.220253 0.183143 0.221183 0.184510 0.223146 0.00000 3.90093905e-01 -1.12344213e+00 1.62420983e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9915 -2.8555 4.1283 5.1167 -93.0412 -108.2454 -99.2336 1.5153 -1.5176 3.8953 7.1322 -8.0720 0.9398 1.5153 -1.5176 3.8953 58.4088 -13.0590 -10.2324 -9.8393 8.0293 12.3343 -6.8190 6.7837 3.7617 -2.7115 -7462.1340 -2195.0908 -469.6738 -120.7923 -249.0073 -76.7523 29.5607 -105.1557 6.3525 -1459.3806 -1309.5769 -455.6381 -4.7941 -18.4743 -21.9955 0 -728.0052804 6.804E-9 1.512E-5 5.3025791,-6.0013132,0.698734,1.126561,-1.1283339,2.8960965 C01 [X(C11H26N4O1)] 0.3900939 -1.1234421 1.6242098 @ -0.000007166 0.000006266 -0.000039439 -0.000007148 0.000018275 -0.000018597 0.000021971 0.000010863 0.000021135 0.000050158 -0.000014302 -0.000001639 -0.000041673 0.000017320 -0.000001425 0.000013178 0.000009316 0.000047972 -0.000001800 0.000000906 0.000012124 0.000017488 0.000007227 -0.000006623 0.000014114 -0.000019763 -0.000007146 -0.000055148 -0.000003131 -0.000042038 0.000045674 0.000005106 -0.000021475 0.000000410 -0.000018154 0.000059616 0.000006521 0.000004237 0.000007558 -0.000000624 -0.000015838 0.000017545 -0.000034519 -0.000004052 0.000019671 -0.000000542 0.000011134 -0.000021890 0.000002520 -0.000003354 -0.000003174 0.000004074 0.000010605 -0.000004879 0.000000101 0.000002319 -0.000001091 0.000004254 -0.000012110 -0.000012883 0.000003126 0.000005571 0.000002332 -0.000009310 -0.000007825 0.000012070 0.000002835 -0.000000059 0.000008398 -0.000003794 -0.000001232 -0.000010610 -0.000001981 0.000004459 -0.000003422 0.000010364 0.000009303 0.000002435 -0.000006611 -0.000004458 -0.000001438 0.000001082 -0.000006173 -0.000000348 -0.000007238 0.000000278 -0.000005003 0.000011842 -0.000008730 -0.000006446 -0.000007721 -0.000006499 -0.000003442 0.000001155 -0.000003642 0.000003635 -0.000005444 0.000002483 0.000001949 -0.000001007 0.000002012 0.000000318 -0.000002762 0.000009418 0.000001752 -0.000001951 0.000005687 0.000007749 0.000000353 0.000000306 -0.000013939 0.000002912 -0.000002610 0.000004785 -0.000002784 0.000004323 -0.000009382 -0.000001897 -0.000006583 0.000001016 -0.000011051 -0.000005046 -0.000000628 -0.000001961 -0.000003856 0.000004898 204.14389999999992 AuxInfo=1/0/N:13,14,15,16,6,7,10,11,8,9,12,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:11.3,16.1/rA:42O1NNNNCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s6;s3s7;s4s6;s5s7;s1s4s5;s2;s2;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000104163 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C11H26N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.14389999999992 0 1 AuxInfo=1/0/N:13,14,15,16,6,7,10,11,8,9,12,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:11.3,16.1/rA:42O1NNNNCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s6;s3s7;s4s6;s5s7;s1s4s5;s2;s2;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18611.inp" -scrdir="/scratch/" chk=000104163-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000104163 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 16 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000154 0.000034 0.113254 0.026704 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.004131e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1121.7895856216 212 488 212 64 64 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 42 42 42 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 0 204.14389999999992 AuxInfo=1/0/N:13,14,15,16,6,7,10,11,8,9,12,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:11.3,16.1/rA:42O1NNNNCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s6;s3s7;s4s6;s5s7;s1s4s5;s2;s2;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.135876 0.000000 5.978136 8.541409 0.000000 2.343681 4.535768 6.252802 0.000000 2.342866 6.446855 4.456410 2.356123 0.000000 3.799231 2.529539 7.679465 2.532571 4.647314 0.000000 3.753465 7.939586 2.532803 4.622190 2.533713 6.394114 0.000000 4.958631 1.482448 7.833738 3.133485 5.178912 1.542201 6.950983 0.000000 4.912502 8.076138 1.482196 5.148669 3.131202 6.922883 1.541756 7.154210 0.000000 2.854974 3.899265 7.495175 1.471330 3.733906 1.547282 5.845254 2.574921 6.490614 0.000000 2.848859 7.717016 3.902371 3.731420 1.470534 5.873789 1.548202 6.525792 2.572423 4.995188 0.000000 1.271550 5.626497 5.473522 1.398352 1.399120 3.509915 3.482648 4.336356 4.306035 2.501154 2.498722 0.000000 6.187845 1.477635 7.916525 4.969882 6.515584 3.069395 7.556623 2.474639 7.680610 4.528093 7.611055 5.784648 0.000000 7.353897 1.477119 9.227008 5.493694 7.341660 3.830042 8.879556 2.449363 8.801279 5.001758 8.669297 6.682800 2.442802 0.000000 6.740943 9.866392 1.477164 7.394862 5.419502 8.864669 3.073113 9.157887 2.473744 8.617183 4.518134 6.438113 9.178332 10.623329 0.000000 7.057530 8.746912 1.477418 6.906975 5.301477 8.253967 3.832364 8.135478 2.449372 8.171595 5.004423 6.362700 8.137057 9.211622 2.441919 0.000000 4.442402 2.708277 8.699138 3.460264 5.614781 1.107327 7.342012 2.160476 7.962810 2.173614 6.789070 4.376401 3.346323 4.021764 9.840872 9.311374 0.000000 3.494432 2.859473 7.006589 2.755743 4.437893 1.105362 5.797568 2.198604 6.386681 2.163426 5.496431 3.355620 2.829778 4.262793 8.131297 7.660459 1.784303 0.000000 3.448769 7.282095 2.736301 4.404849 2.765601 5.794304 1.105176 6.418802 2.172702 5.459294 2.181327 3.327902 6.765866 8.306870 3.373831 4.048976 6.698466 5.062669 0.000000 4.371338 8.957492 2.845690 5.576342 3.447662 7.331237 1.107528 7.984586 2.189173 6.742979 2.157481 4.332376 8.520988 9.941239 2.813927 4.249259 8.226307 6.692483 1.783553 0.000000 5.444334 2.097510 8.603987 3.420366 5.607386 2.165482 7.628962 1.109149 7.809102 2.753018 7.027902 4.767735 3.402190 2.574044 9.946145 8.860499 2.520373 3.096207 7.207312 8.669817 0.000000 4.809891 2.160583 6.924484 2.837223 4.545126 2.192132 6.235013 1.126050 6.258679 2.850349 5.896091 3.971657 2.757542 2.799546 8.299246 7.126178 3.095864 2.536791 5.780260 7.309410 1.795305 0.000000 4.729167 7.190104 2.092102 4.476978 2.764870 6.204216 2.167374 6.264937 1.108802 5.836235 2.772184 3.895568 6.881042 7.822596 3.397595 2.567232 7.282432 5.758389 2.530045 3.092449 6.884296 5.307267 0.000000 5.494334 8.916062 2.164868 5.697648 3.517808 7.705900 2.185033 7.905487 1.125796 7.111997 2.817085 4.845476 8.632010 9.572833 2.761173 2.805357 8.755087 7.269777 3.099203 2.524245 8.455520 6.983394 1.795207 0.000000 2.357803 4.695813 7.745030 2.067141 3.900801 2.180426 5.845947 3.518291 6.727239 1.103318 4.940169 2.520902 5.174316 5.916933 8.729758 8.588082 2.472002 2.497502 5.430338 6.616786 3.746589 3.861996 6.231333 7.348459 0.000000 3.710197 4.149470 8.340323 2.114197 4.387035 2.189184 6.695829 2.804844 7.259956 1.109239 5.708135 3.277099 5.073534 5.037073 9.495628 8.932050 2.530236 3.087044 6.418373 7.600541 2.521939 3.189996 6.548631 7.778073 1.789693 0.000000 3.726876 8.539008 4.214117 4.398153 2.111590 6.726862 2.190530 7.284948 2.801824 5.723977 1.108982 3.289652 8.524059 9.395774 4.705939 5.185228 7.652772 6.455734 3.100039 2.525025 7.679352 6.602885 3.082963 2.583715 5.708650 6.294846 0.000000 2.365669 7.975054 4.704051 3.905888 2.068713 5.899698 2.178935 6.783736 3.514925 4.949683 1.103335 2.527937 7.872891 9.052257 5.135225 5.931543 6.692737 5.498536 2.527975 2.437339 7.284044 6.314895 3.797550 3.793206 4.651651 5.689863 1.789683 0.000000 3.248588 4.428572 6.124711 1.020264 2.527068 2.936532 4.808306 3.013751 5.027398 2.153234 3.995413 2.104178 4.947058 5.148594 7.375338 6.574348 3.936737 3.254483 4.695581 5.837188 3.194772 2.440388 4.196874 5.509302 2.985188 2.486133 4.522269 4.413423 0.000000 3.248211 6.347979 4.419186 2.525886 1.020012 4.843638 2.995207 5.072625 3.082793 3.996456 2.156418 2.104447 6.499715 7.060215 5.531261 4.996692 5.876467 4.752776 3.330839 3.976533 5.418103 4.288723 2.445693 3.346840 4.404912 4.502363 2.450850 2.978718 2.268944 0.000000 5.568930 2.131033 7.724233 4.734715 6.222407 2.737019 7.150311 2.747452 7.475583 4.204295 7.212367 5.372729 1.102363 3.399533 8.887852 8.135805 2.925364 2.205356 6.278624 8.045017 3.758131 3.128131 6.791397 8.470019 4.642845 4.907525 8.196525 7.342034 4.931554 6.378163 0.000000 7.230979 2.116805 8.740911 6.065825 7.604640 4.046487 8.537200 3.418619 8.622176 5.550567 8.669056 6.876619 1.104616 2.642004 9.978985 8.890492 4.125851 3.824408 7.706778 9.477602 4.206477 3.766968 7.834524 9.595825 6.157002 6.037728 9.593421 8.923426 6.033074 7.580953 1.782089 0.000000 6.150804 2.177084 7.046073 4.892154 6.115419 3.517508 6.961255 2.799541 6.907704 4.787149 7.158447 5.609316 1.121125 2.803080 8.345107 7.149658 4.073471 3.153749 6.208180 7.944500 3.771259 2.609830 6.081559 7.858947 5.502343 5.400366 8.035480 7.551227 4.729141 6.004215 1.799709 1.800719 0.000000 7.604420 2.122651 9.891394 5.606592 7.607168 4.046584 9.383253 2.674745 9.332781 5.014349 9.004831 6.906526 3.397836 1.104940 11.301864 9.886315 4.130252 4.718362 8.889410 10.456012 2.315380 3.150627 8.330039 10.025717 5.954961 4.805211 9.662029 9.366076 5.229401 7.290431 4.230320 3.641123 3.819899 0.000000 7.459231 2.181534 8.638289 5.506879 7.101053 4.284177 8.530909 2.800019 8.269406 5.311952 8.407065 6.647951 2.789179 1.121325 10.070533 8.474837 4.718416 4.615837 8.026352 9.612541 2.992387 2.686093 7.247392 9.001193 6.302076 5.396741 9.072130 8.916281 4.994360 6.695255 3.822400 3.074174 2.686272 1.801060 0.000000 8.227478 2.121460 9.940172 6.494246 8.316147 4.630901 9.715455 3.403059 9.631262 5.928337 9.600077 7.633672 2.669366 1.104806 11.314692 9.889585 4.663521 4.953363 9.072979 10.757075 3.583154 3.810170 8.675599 10.450806 6.769424 5.998633 10.368374 9.961471 6.202456 8.067927 3.648353 2.387959 3.138977 1.787412 1.798957 0.000000 6.256657 9.891401 2.130686 7.243603 5.261245 8.680240 2.745297 9.155168 2.750177 8.388624 4.200025 6.154853 9.190863 10.779198 1.102613 3.398686 9.596024 7.899319 2.950567 2.196056 9.965482 8.391622 3.757796 3.135145 8.364978 9.312720 4.492526 4.601372 7.375640 5.573824 8.774190 10.009598 8.455077 11.450796 10.330270 11.471592 0.000000 7.599553 10.286740 2.116728 8.212425 6.370532 9.479728 4.053220 9.713411 3.418123 9.378127 5.547587 7.317750 9.474240 11.005250 1.104606 2.638824 10.437337 8.685608 4.160808 3.811360 10.558019 8.854735 4.201102 3.770011 9.513519 10.289322 5.794775 6.135851 8.175536 6.459269 9.203103 10.185729 8.598979 11.756651 10.424085 11.615846 1.781218 0.000000 7.267396 10.647502 2.176785 7.892284 5.756905 9.580293 3.514873 9.848845 2.795823 9.196352 4.758063 6.911675 10.056022 11.354718 1.121383 2.804415 10.582447 8.923461 4.091767 3.132942 10.561822 8.951281 3.765310 2.610617 9.315517 10.005957 4.681943 5.417255 7.820254 5.793012 9.804026 10.892773 9.211938 11.972516 10.761600 12.097324 1.801240 1.800700 0.000000 6.808307 7.853084 2.122621 6.324142 5.010261 7.550342 4.049801 7.278977 2.677393 7.551953 5.028932 5.986109 7.301197 8.222753 3.396762 1.105059 8.619123 7.027153 4.154153 4.708447 7.977386 6.234851 2.311426 3.159180 8.082692 8.262240 5.285307 6.003933 5.886392 4.573425 7.408122 8.048221 6.284078 8.887609 7.442437 8.903576 4.229036 3.637235 3.821800 0.000000 7.621969 9.531182 2.181321 7.422262 5.668166 8.987032 4.281899 8.831343 2.796317 8.768722 5.297883 6.866883 9.032494 9.924976 2.790453 1.121134 10.068455 8.477389 4.738932 4.600032 9.465960 7.784699 2.981520 2.688804 9.201127 9.450440 5.242249 6.279043 7.022368 5.265585 9.074666 9.814577 8.044316 10.526314 9.141887 10.651479 3.824649 3.073186 2.690187 1.801089 0.000000 7.856544 9.217384 2.122145 7.768885 6.262820 8.899053 4.635393 8.755261 3.403530 8.958532 5.935056 7.236839 8.463962 9.658391 2.666569 1.104832 9.924025 8.229087 4.697114 4.939026 9.545014 7.771185 3.577974 3.815042 9.364335 9.764168 6.182058 6.791877 7.463396 6.012176 8.464773 9.116730 7.444344 10.413483 8.908290 10.240468 3.644392 2.382326 3.138221 1.787391 1.799170 0.000000 C11H26N4O 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 0 204.14389999999992 AuxInfo=1/0/N:13,14,15,16,6,7,10,11,8,9,12,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:11.3,16.1/rA:42O1NNNNCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s6;s3s7;s4s6;s5s7;s1s4s5;s2;s2;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5766407 0.1796564 0.1467819 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= 11026 NPrTT= 54370 LenC2= 9395 LenP2D= 29076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.16D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 200 200 200 200 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -727.611847257401 -727.551559887837 0.060287369564 -727.858155140020 -0.306595252183 -727.768032766247 0.090122373773 -727.959879792201 -0.191847025955 -728.004368485175 -0.044488692974 -728.005062544418 -0.000694059243 -728.005198390586 -0.000135846168 -728.005205912320 -0.000007521734 -728.005276096442 -0.000070184122 -728.005276009120 0.000000087322 -728.005276259946 -0.000000250826 -728.005276372342 -0.000000112396 -728.005276385890 -0.000000013548 -728.005276386272 -0.000000000382 -728.005276386268 0.000000000005 -728.005276386286 -0.000000000018 -728.005276386 17 7.242980351161e+02 -3.938505700841e+03 1.364412803717e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882393. IVT= 156370 IEndB= 156370 NGot= 402653184 MDV= 147602484 LenX= 147602484 LenY= 147557099 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= 22578 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738202. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 1.57D+02 5.19D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 2.38D+01 1.64D+00. 126 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 5.22D-02 2.47D-02. 126 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 1.66D-05 2.99D-04. 52 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 6.96D-10 2.86D-06. 3 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 5.37D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 559 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.768 -1.267 151.019 3.737 -6.063 130.916 249.930 -2.003 221.961 3.129 -21.503 232.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2261.700S 2017-07-28T23:41:32.000+02:00 -18.71154 -14.01197 -14.01146 -13.98739 -13.98709 -10.01156 -9.92502 -9.92411 -9.91806 -9.91783 -9.90952 -9.90873 -9.90699 -9.90555 -9.88771 -9.88756 -0.94083 -0.83983 -0.83344 -0.83207 -0.81909 -0.70480 -0.68892 -0.63459 -0.63389 -0.63286 -0.61317 -0.56770 -0.54641 -0.53413 -0.51314 -0.50657 -0.50409 -0.44637 -0.42706 -0.42400 -0.42125 -0.41435 -0.40342 -0.40117 -0.39435 -0.37597 -0.36836 -0.36304 -0.35751 -0.34784 -0.34591 -0.34193 -0.33875 -0.33141 -0.32580 -0.32075 -0.32008 -0.31350 -0.30571 -0.29347 -0.29168 -0.28849 -0.28638 -0.20299 -0.20097 -0.19483 -0.15844 -0.15786 0.02126 0.03505 0.07221 0.07383 0.07664 0.09518 0.10118 0.10392 0.10733 0.10921 0.11300 0.11759 0.12670 0.12899 0.14059 0.14156 0.14649 0.14719 0.15192 0.15445 0.15774 0.16457 0.17241 0.17497 0.18050 0.18157 0.18575 0.19125 0.19400 0.19604 0.19898 0.20948 0.21114 0.21453 0.22340 0.23118 0.23818 0.24201 0.24402 0.24527 0.24808 0.25977 0.26830 0.27056 0.28316 0.29025 0.29878 0.31455 0.31868 0.32426 0.32711 0.34052 0.34570 0.35183 0.35873 0.36226 0.36859 0.37264 0.37502 0.38089 0.38160 0.38823 0.40018 0.40793 0.41547 0.42350 0.42887 0.45180 0.47143 0.48147 0.49114 0.49701 0.51078 0.52421 0.55792 0.58204 0.59005 0.61321 0.64919 0.66874 0.68349 0.71038 0.73117 0.75584 0.78002 0.79503 0.81067 0.82589 0.83088 0.84165 0.85666 0.86993 0.89590 0.90171 0.90711 0.90853 0.93782 0.94361 0.95176 0.97736 1.00011 1.00779 1.01436 1.02557 1.03064 1.03696 1.05200 1.06367 1.07995 1.08583 1.10086 1.10968 1.12610 1.13342 1.13607 1.13820 1.15421 1.16933 1.19681 1.22045 1.23333 1.24708 1.27716 1.28721 1.30806 1.36964 1.38120 1.44458 1.48490 1.50321 1.50996 1.69722 22.37962 22.49233 22.49788 22.55951 22.56306 22.59537 22.59663 22.61971 22.62224 22.66412 22.67080 31.47428 31.50770 31.53303 31.53720 41.56836 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 O N N N N 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 -0.313987 -0.079075 -0.079125 -0.407766 -0.409701 -0.365839 -0.375872 -0.333178 -0.326058 -0.388469 -0.381866 0.309915 -0.625962 -0.613884 -0.625070 -0.614106 0.214520 0.225014 0.236997 0.204257 0.204585 0.159668 0.197363 0.164870 0.262778 0.202506 0.198891 0.263013 0.277802 0.277404 0.239136 0.219520 0.183587 0.223962 0.182529 0.223444 0.235990 0.220255 0.183144 0.221176 0.184497 0.223134 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 O N N N N C C C C C C C C C C C -0.313987 -0.079075 -0.079125 -0.129964 -0.132297 0.073695 0.065382 0.031074 0.036175 0.076815 0.080038 0.309915 0.016281 0.016051 0.014319 0.014702 0.00000 4.00278785e-01 1.12782761e+00 -1.61863185e+00 1.80768335e+02 -1.26718613e+00 1.51019100e+02 3.73680257e+00 -6.06276248e+00 1.30915823e+02 -0.0005 0.0004 0.0009 7.0535 8.8186 13.8307 22.9333 25.0999 31.4134 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0234 24.9086 31.3520 35.6759 54.3185 55.3932 85.9362 113.1698 125.1511 140.7115 149.1249 180.0868 214.6867 230.4802 239.4392 244.6829 251.2412 260.8001 268.1218 289.9872 329.7124 331.3339 362.1806 402.8346 404.0455 410.8133 437.4445 487.8926 503.9680 512.1735 529.3496 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