Gaussian 09 GINC-KIMIK2064 CBGUSER 000214462 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:10,11,12,17,15,16,13,14,5,6,7,8,9,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:40OONCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s4;s3;s1;s8;s7;s7;s8;s9;s9;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s3;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10851.inp" -scrdir="/scratch/" chk=000214462.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000214462 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 6 8 4 35 5 7 24 5 6 18 19 20 21 22 10 11 23 9 12 25 13 14 26 27 28 29 30 31 32 33 34 15 36 16 37 17 38 17 39 40 1.437 1.4621 1.429 0.9958 1.4903 1.496 1.0253 1.5467 1.5465 1.1123 1.1109 1.1114 1.108 1.0996 1.538 1.5351 1.1224 1.514 1.5248 1.1145 1.4019 1.4017 1.0954 1.0946 1.0946 1.0981 1.0946 1.0948 1.0961 1.0986 1.0946 1.3977 1.0885 1.3974 1.0913 1.3988 1.0885 1.3986 1.0884 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 5 5 7 2 2 2 5 5 6 3 3 3 4 4 19 1 1 1 4 4 21 3 3 3 10 10 11 1 1 1 9 9 12 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 8 32 32 33 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 35 7 24 24 5 6 18 6 18 18 4 19 20 19 20 20 4 21 22 21 22 22 10 11 23 11 23 23 9 12 25 12 25 25 13 14 14 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 16 37 37 17 38 38 17 39 39 16 40 40 115.5026 110.1295 113.6801 109.6662 110.3021 107.5011 110.6161 103.1149 112.234 111.1393 111.7765 108.0021 110.3392 114.0116 109.6842 108.7744 105.9746 109.2242 102.3818 111.5954 112.3589 112.2171 108.6693 113.5895 107.6051 107.2257 110.5867 108.8113 108.8828 103.6523 109.3937 108.2178 111.7603 111.6312 111.7942 119.6339 120.4157 119.949 111.059 112.0524 111.7507 107.0159 107.1644 107.5306 110.8204 111.023 112.294 107.7092 107.2138 107.5687 111.3886 110.7494 111.9062 107.4226 107.9153 107.2473 119.8438 120.3221 119.8338 119.982 119.3186 120.6958 120.1989 119.8301 119.9706 120.0885 119.8877 120.0239 119.9365 120.0148 120.0486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 35 35 35 7 7 7 24 24 24 5 5 5 24 24 24 2 2 2 6 6 6 18 18 18 2 2 2 5 5 5 18 18 18 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 1 1 12 12 25 25 1 1 1 9 9 9 25 25 25 8 8 14 14 8 8 13 13 9 9 36 36 9 9 37 37 13 13 38 38 14 14 39 39 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 8 8 8 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 21 22 9 12 25 5 6 18 4 19 20 4 19 20 10 11 23 10 11 23 3 19 20 3 19 20 3 19 20 1 21 22 1 21 22 1 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 14 13 14 13 14 32 33 34 32 33 34 32 33 34 15 36 15 36 16 37 16 37 17 38 17 38 17 39 17 39 16 40 16 40 15 40 15 40 84.8977 -155.8262 -39.7626 -161.8712 78.7909 -43.2309 -86.8181 36.0375 155.683 -159.4282 -39.5484 79.559 76.5801 -163.5401 -44.4327 -63.9172 173.3241 56.3322 59.7293 -63.0294 179.9788 -171.7638 67.9446 -47.5435 66.3828 -53.9088 -169.3969 -59.6156 -179.9072 64.6047 -6.1718 -119.0631 118.1244 113.8873 0.996 -121.8165 -120.4613 126.6473 3.8349 -178.2819 -58.6575 62.1078 -57.1797 62.4446 -176.79 62.3694 -178.0063 -57.2409 -51.7174 -171.3734 68.1575 -176.3055 64.0386 -56.4306 64.1886 -55.4674 -175.9366 144.3717 -36.0577 -97.9255 81.6451 28.1137 -152.3157 167.9242 48.4355 -71.1738 53.7227 -65.766 174.6247 -72.227 168.2843 48.675 179.2088 -1.0008 -0.3638 179.4266 -179.4737 1.212 0.0956 -179.2187 0.3092 -179.8975 -179.4823 0.311 0.2287 -179.8031 179.5334 -0.4984 0.0144 179.8867 -179.7786 0.0936 -0.2841 179.8437 179.7478 -0.1244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 240 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 40 40 40 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= 55041 LenC2= 9561 LenP2D= 30281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.59D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00271 0.00281 0.00306 0.00348 0.00399 0.00461 0.00553 0.00694 0.00940 0.01414 0.01531 0.01892 0.02071 0.02101 0.02106 0.02110 0.02113 0.02115 0.02122 0.02126 0.03754 0.04269 0.04506 0.04725 0.04974 0.05190 0.05380 0.05471 0.05488 0.05521 0.05532 0.05555 0.05570 0.05731 0.05846 0.06036 0.06210 0.07665 0.08185 0.08839 0.11468 0.12076 0.12820 0.13594 0.15236 0.15546 0.15851 0.15986 0.15999 0.16000 0.16000 0.16001 0.16001 0.16006 0.16017 0.16035 0.16066 0.16108 0.16380 0.16975 0.17626 0.18377 0.18610 0.20440 0.21485 0.21994 0.22016 0.22701 0.23153 0.23582 0.24417 0.24912 0.26077 0.28246 0.28829 0.29220 0.29962 0.31043 0.31521 0.32136 0.32298 0.32364 0.32530 0.32623 0.32795 0.33581 0.33781 0.33876 0.33947 0.34134 0.34214 0.34231 0.34281 0.34292 0.34321 0.34646 0.34746 0.34974 0.34994 0.35024 0.35208 0.37676 0.39230 0.41607 0.41721 0.42193 0.42915 0.44435 0.45512 0.45806 0.45925 0.47214 0.51193 RFO step: Lambda=-1.54090648D-07. 1 2 0.00086832 0.00000059 0.00000020 0.00000009 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 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 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 2.79282 2.79114 2.77529 1.88236 2.79639 2.81163 1.94897 2.92759 2.90417 2.09110 2.09212 2.10371 2.09084 2.09864 2.93722 2.91448 2.09642 2.87887 2.92336 2.10468 2.67661 2.67807 2.09069 2.09297 2.08854 2.08578 2.08811 2.09403 2.08759 2.08670 2.08751 2.67089 2.07424 2.66968 2.06838 2.67209 2.07092 2.67335 2.07129 2.07086 2.00026 1.84122 2.03749 1.94923 1.93379 1.93120 1.91847 1.84171 1.95786 1.90753 1.90323 1.92878 1.88814 2.00080 1.89663 1.87303 1.87361 1.83793 1.94297 1.91011 1.91338 1.92713 1.93040 1.98957 1.89959 1.85324 1.93904 1.88725 1.89094 1.87117 1.93972 1.89246 1.94825 1.90836 1.90282 2.09488 2.10814 2.07928 1.93823 1.92762 1.94152 1.88403 1.88344 1.88697 1.92673 1.93772 1.93237 1.90009 1.88687 1.87854 1.92255 1.91921 1.94561 1.88861 1.88799 1.89862 2.10472 2.08964 2.08881 2.10014 2.07748 2.10540 2.09527 2.09223 2.09565 2.09978 2.09078 2.09263 2.08713 2.09748 2.09855 2.84803 -1.36290 0.77642 -2.97632 1.17344 -0.91773 -1.45327 0.71874 2.76855 -2.79930 -0.72489 1.36482 1.23386 -2.97491 -0.88520 -1.09786 3.01023 0.97799 1.15953 -1.01556 -3.04780 -2.96121 1.25273 -0.76817 1.17262 -0.89663 -2.91752 -0.94046 -3.00970 1.25259 -0.91516 -3.00711 1.14502 1.24134 -0.85060 -2.98166 -2.92630 1.26494 -0.86612 3.07442 -1.11914 0.97631 -1.05491 1.03472 3.13017 1.01801 3.10763 -1.08010 -0.97980 -3.08867 1.10900 3.09883 0.98997 -1.09555 1.02814 -1.08073 3.11694 2.55775 -0.62950 -1.59734 1.49860 0.50954 -2.67771 3.08920 1.00922 -1.09795 1.00113 -1.07885 3.09716 -1.10899 3.09422 0.98705 3.08941 -0.05814 -0.00728 3.12835 -3.09425 0.06685 0.00209 -3.12000 0.00532 3.13874 -3.13031 0.00311 0.00507 -3.13475 3.12684 -0.01298 0.00187 3.13714 -3.13153 0.00374 -0.00705 3.14088 3.13277 -0.00249 -0.00001 0.00012 0.00006 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00006 0.00007 -0.00002 0.00000 0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00013 -0.00004 -0.00005 -0.00006 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00009 0.00007 -0.00001 -0.00001 0.00004 0.00000 -0.00012 -0.00011 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 -0.00003 0.00002 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00022 0.00007 0.00000 -0.00017 0.00004 -0.00018 0.00035 -0.00025 -0.00005 0.00020 -0.00008 0.00005 -0.00002 0.00003 -0.00008 -0.00002 0.00002 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0.00009 -0.00003 0.00000 0.00007 -0.00005 -0.00006 0.00001 -0.00011 0.00023 0.00008 -0.00002 -0.00018 -0.00024 -0.00010 0.00002 0.00016 0.00001 0.00000 0.00017 0.00016 0.00000 0.00008 -0.00014 -0.00006 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00009 -0.00006 -0.00007 0.00020 0.00012 -0.00006 0.00014 0.00001 0.00005 0.00009 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00006 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00019 -0.00002 0.00010 -0.00014 -0.00018 0.00005 -0.00004 0.00015 0.00005 -0.00005 0.00006 0.00007 -0.00010 -0.00013 0.00015 -0.00005 0.00012 0.00000 -0.00009 -0.00030 0.00027 0.00001 -0.00003 0.00002 -0.00018 0.00013 0.00000 0.00004 -0.00009 0.00009 0.00001 -0.00005 0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00001 -0.00008 0.00005 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00004 -0.00003 -0.00001 -0.00003 -0.00012 -0.00005 0.00006 0.00003 0.00004 0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00158 0.00129 0.00124 0.00076 0.00083 0.00074 -0.00032 -0.00021 -0.00026 -0.00053 -0.00062 -0.00070 -0.00041 -0.00050 -0.00057 -0.00002 -0.00018 -0.00015 -0.00002 -0.00019 -0.00015 0.00000 -0.00003 0.00002 -0.00004 -0.00008 -0.00003 -0.00012 -0.00015 -0.00010 -0.00019 -0.00010 -0.00009 -0.00027 -0.00018 -0.00017 -0.00015 -0.00005 -0.00005 0.00006 0.00003 0.00003 0.00017 0.00014 0.00014 0.00030 0.00027 0.00026 0.00030 0.00032 0.00033 0.00022 0.00024 0.00025 0.00012 0.00014 0.00015 0.00027 -0.00003 0.00030 -0.00001 0.00030 0.00000 -0.00026 -0.00019 -0.00025 -0.00017 -0.00010 -0.00016 -0.00017 -0.00011 -0.00016 -0.00027 -0.00012 0.00003 0.00018 0.00027 0.00004 -0.00003 -0.00026 0.00001 0.00007 -0.00014 -0.00008 0.00000 -0.00012 0.00023 0.00011 -0.00004 0.00004 -0.00010 -0.00002 0.00004 -0.00005 0.00016 0.00007 -0.00007 0.00030 0.00018 -0.00007 0.00012 0.00005 0.00004 -0.00003 -0.00015 0.00000 0.00003 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00000 -0.00003 0.00003 -0.00006 -0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00023 0.00026 -0.00002 -0.00006 -0.00010 -0.00036 0.00040 -0.00029 0.00011 0.00024 -0.00012 0.00011 0.00004 -0.00006 -0.00021 0.00013 -0.00002 0.00049 -0.00012 -0.00010 -0.00040 0.00017 -0.00002 -0.00010 0.00002 -0.00016 0.00013 0.00010 0.00001 -0.00007 0.00015 -0.00011 -0.00012 0.00007 0.00007 0.00006 -0.00005 -0.00001 0.00013 -0.00013 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00009 0.00000 -0.00004 -0.00004 -0.00033 0.00004 0.00013 0.00004 0.00007 0.00004 -0.00002 0.00002 0.00000 0.00002 -0.00010 0.00007 0.00003 0.00002 -0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00099 0.00075 0.00058 0.00051 0.00061 0.00049 -0.00024 -0.00008 -0.00018 -0.00016 -0.00033 -0.00037 0.00007 -0.00010 -0.00014 0.00033 0.00021 0.00028 0.00012 0.00001 0.00007 0.00042 0.00043 0.00050 0.00009 0.00010 0.00017 0.00001 0.00002 0.00009 -0.00067 -0.00061 -0.00043 -0.00077 -0.00070 -0.00053 -0.00048 -0.00041 -0.00024 0.00005 0.00003 -0.00003 0.00010 0.00008 0.00002 0.00025 0.00022 0.00017 0.00043 0.00043 0.00043 0.00045 0.00046 0.00046 0.00025 0.00026 0.00025 -0.00005 -0.00010 0.00002 -0.00003 0.00008 0.00004 -0.00023 -0.00010 -0.00027 -0.00017 -0.00003 -0.00021 -0.00023 -0.00010 -0.00027 -0.00004 -0.00004 0.00001 0.00000 0.00003 -0.00006 -0.00002 -0.00011 0.00002 0.00007 0.00003 0.00008 0.00000 -0.00003 0.00009 0.00005 -0.00004 0.00002 -0.00009 -0.00004 0.00003 -0.00003 0.00006 0.00001 2.79274 2.79144 2.77547 1.88229 2.79651 2.81169 1.94901 2.92756 2.90402 2.09110 2.09215 2.10370 2.09084 2.09868 2.93720 2.91448 2.09642 2.87884 2.92340 2.10462 2.67659 2.67809 2.09066 2.09297 2.08851 2.08578 2.08810 2.09402 2.08759 2.08667 2.08747 2.67087 2.07422 2.66967 2.06838 2.67207 2.07092 2.67333 2.07128 2.07085 2.00003 1.84148 2.03747 1.94917 1.93369 1.93084 1.91887 1.84142 1.95797 1.90777 1.90311 1.92889 1.88818 2.00073 1.89642 1.87316 1.87358 1.83842 1.94285 1.91001 1.91298 1.92730 1.93039 1.98947 1.89961 1.85308 1.93917 1.88734 1.89095 1.87109 1.93987 1.89235 1.94813 1.90843 1.90290 2.09494 2.10808 2.07927 1.93837 1.92749 1.94151 1.88401 1.88344 1.88700 1.92672 1.93772 1.93246 1.90009 1.88683 1.87850 1.92222 1.91925 1.94575 1.88865 1.88806 1.89867 2.10470 2.08966 2.08880 2.10016 2.07738 2.10547 2.09530 2.09225 2.09560 2.09976 2.09078 2.09264 2.08713 2.09746 2.09858 2.84902 -1.36216 0.77700 -2.97581 1.17405 -0.91724 -1.45352 0.71866 2.76837 -2.79946 -0.72522 1.36446 1.23393 -2.97501 -0.88534 -1.09753 3.01044 0.97826 1.15965 -1.01556 -3.04773 -2.96079 1.25316 -0.76767 1.17271 -0.89653 -2.91736 -0.94045 -3.00968 1.25267 -0.91583 -3.00771 1.14459 1.24057 -0.85130 -2.98219 -2.92677 1.26453 -0.86635 3.07447 -1.11912 0.97628 -1.05481 1.03479 3.13019 1.01825 3.10785 -1.07993 -0.97938 -3.08823 1.10943 3.09929 0.99043 -1.09510 1.02839 -1.08046 3.11720 2.55770 -0.62960 -1.59732 1.49857 0.50962 -2.67767 3.08897 1.00912 -1.09823 1.00096 -1.07889 3.09695 -1.10922 3.09412 0.98677 3.08937 -0.05819 -0.00727 3.12835 -3.09423 0.06678 0.00207 -3.12011 0.00534 3.13881 -3.13028 0.00319 0.00507 -3.13479 3.12693 -0.01293 0.00183 3.13716 -3.13162 0.00370 -0.00702 3.14085 3.13284 -0.00248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000019 0.004059 0.000868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.853239e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 6 8 4 35 5 7 24 5 6 18 19 20 21 22 10 11 23 9 12 25 13 14 26 27 28 29 30 31 32 33 34 15 36 16 37 17 38 17 39 40 1.4779 1.477 1.4686 0.9961 1.4798 1.4879 1.0314 1.5492 1.5368 1.1066 1.1071 1.1132 1.1064 1.1106 1.5543 1.5423 1.1094 1.5234 1.547 1.1138 1.4164 1.4172 1.1063 1.1076 1.1052 1.1037 1.105 1.1081 1.1047 1.1042 1.1047 1.4134 1.0976 1.4127 1.0945 1.414 1.0959 1.4147 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 4 5 5 7 2 2 2 5 5 6 3 3 3 4 4 19 1 1 1 4 4 21 3 3 3 10 10 11 1 1 1 9 9 12 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 8 32 32 33 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 35 7 24 24 5 6 18 6 18 18 4 19 20 19 20 20 4 21 22 21 22 22 10 11 23 11 23 23 9 12 25 12 25 25 13 14 14 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 16 37 37 17 38 38 17 39 39 16 40 40 114.6065 105.4943 116.7398 111.6827 110.7983 110.6499 109.9204 105.522 112.1774 109.2933 109.0473 110.511 108.1824 114.6373 108.6687 107.3169 107.3497 105.3058 111.3237 109.4414 109.6285 110.4165 110.604 113.994 108.8388 106.1827 111.0986 108.1312 108.3427 107.2099 111.1375 108.4302 111.6264 109.3411 109.0237 120.0277 120.7873 119.1342 111.0526 110.4443 111.2411 107.9471 107.913 108.1154 110.3933 111.0233 110.7164 108.8671 108.1097 107.6323 110.1537 109.9624 111.4754 108.2096 108.1737 108.7832 120.5918 119.7276 119.6798 120.3292 119.0309 120.6304 120.0503 119.876 120.0721 120.3087 119.7926 119.8987 119.5839 120.1769 120.2382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 6 35 35 35 7 7 7 24 24 24 5 5 5 24 24 24 2 2 2 6 6 6 18 18 18 2 2 2 5 5 5 18 18 18 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 1 1 12 12 25 25 1 1 1 9 9 9 25 25 25 8 8 14 14 8 8 13 13 9 9 36 36 9 9 37 37 13 13 38 38 14 14 39 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 8 8 8 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 21 22 9 12 25 5 6 18 4 19 20 4 19 20 10 11 23 10 11 23 3 19 20 3 19 20 3 19 20 1 21 22 1 21 22 1 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 14 13 14 13 14 32 33 34 32 33 34 32 33 34 15 36 15 36 16 37 16 37 17 38 17 38 17 39 17 39 16 40 16 40 15 40 15 163.1802 -78.0887 44.4857 -170.5305 67.2332 -52.5821 -83.2663 41.1805 158.6263 -160.3883 -41.5334 78.1986 70.695 -170.45 -50.7181 -62.9028 172.4733 56.0344 66.4364 -58.1875 -174.6263 -169.6648 71.7761 -44.0127 67.186 -51.3731 -167.1618 -53.8841 -172.4433 71.768 -52.4351 -172.2945 65.6046 71.1237 -48.7358 -170.8367 -167.6645 72.476 -49.6249 176.1512 -64.1223 55.9385 -60.4417 59.2848 179.3456 58.3274 178.054 -61.8852 -56.1386 -176.9677 63.5409 177.5501 56.7209 -62.7705 58.9081 -61.921 178.5876 146.5483 -36.0676 -91.5208 85.8633 29.1946 -153.4213 176.9982 57.8242 -62.9081 57.3603 -61.8137 177.454 -63.5402 177.2858 56.5535 177.0104 -3.3314 -0.4169 179.2413 -177.2876 3.83 0.1195 -178.7629 0.3049 179.8365 -179.3534 0.1781 0.2904 -179.6082 179.1548 -0.7438 0.1074 179.745 -179.4232 0.2143 -0.4037 179.959 179.4947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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7.654007 0.000000 5.691545 6.218302 2.464601 4.898454 3.838384 5.085040 1.542277 6.673071 7.625256 2.553498 0.000000 2.494513 5.132584 5.183501 4.505367 4.987393 3.067671 5.759290 1.546977 2.539909 7.105198 6.252718 0.000000 3.675089 5.663153 7.425460 5.928116 6.588318 4.906610 8.074677 2.546886 1.416399 9.065771 8.994449 3.393928 0.000000 2.812390 4.821535 5.938686 4.956544 5.066930 4.284432 6.290613 2.557220 1.417173 7.081768 7.375103 3.353240 2.443171 0.000000 4.817748 6.639629 8.472488 7.041798 7.559331 6.156837 8.994876 3.850149 2.457929 9.863184 9.986172 4.613501 1.413374 2.825744 0.000000 4.193059 5.932433 7.202116 6.241560 6.273636 5.670196 7.432624 3.854590 2.454827 8.074458 8.555224 4.583547 2.820198 1.412734 2.444559 0.000000 5.029238 6.760351 8.379065 7.180200 7.427818 6.481083 8.716625 4.364787 2.842294 9.425076 9.794249 5.106169 2.449204 2.452407 1.414008 1.414675 0.000000 3.357753 2.061824 2.688195 1.106565 2.181141 2.167090 4.162903 4.576196 5.708631 4.911355 5.011238 5.218774 6.811101 6.023745 7.985514 7.321370 8.212589 0.000000 2.614802 2.819726 2.106624 2.173419 1.107102 2.725913 2.646312 4.001164 4.567351 3.262700 4.056772 4.537120 5.945645 4.164689 6.803941 5.314331 6.540717 3.084162 0.000000 3.868126 2.582648 2.191467 2.160105 1.113235 3.486986 3.011456 5.343364 6.002821 3.060570 4.391919 6.021559 7.295036 5.698585 8.173135 6.781618 7.952281 2.563420 1.788859 0.000000 2.144196 3.412773 2.663077 2.174484 2.718182 1.106426 3.730748 2.918987 4.283574 5.072542 4.278797 2.920224 5.460571 4.731242 6.721792 6.141816 7.014005 2.583571 2.898522 3.778937 0.000000 2.123693 2.771520 3.999881 2.187669 3.519179 1.110551 5.284319 2.637711 4.006861 6.427326 5.981073 3.290653 4.888700 4.809824 6.221008 6.156098 6.765139 2.447394 3.787303 4.327796 1.822720 0.000000 4.254719 5.053884 2.089130 3.992468 2.715500 4.162523 1.109377 5.303517 5.952787 2.172510 2.164768 5.139739 7.361563 5.457818 8.198631 6.541093 7.845668 4.563408 2.373166 3.349497 3.644128 5.240885 0.000000 4.558175 4.071650 1.031351 2.807491 2.093129 3.574982 2.089767 5.821536 6.904744 2.834096 2.666217 5.945621 8.222366 6.866509 9.319716 8.145455 9.289593 2.586569 2.980052 2.473787 3.188914 4.323927 2.964751 0.000000 2.112376 4.044782 5.624648 3.954159 4.976212 2.678079 6.593672 1.113751 2.164525 7.761539 7.358504 2.181010 2.669053 3.424508 4.066994 4.595803 4.856882 4.603580 4.718290 5.812305 3.255766 2.348076 6.164521 6.232676 0.000000 6.476196 6.499135 3.500189 5.630754 4.114247 6.287616 2.208016 7.675859 8.206787 1.106345 2.820519 7.641334 9.619362 7.513694 10.331926 8.404161 9.789564 5.974829 4.048370 4.081384 5.877364 7.337858 2.512078 3.840085 8.502838 0.000000 6.393031 5.824469 2.859446 4.927603 3.561989 5.857380 2.201176 7.725245 8.471343 1.107553 2.802458 7.834644 9.871815 7.995320 10.732961 9.033916 10.360048 4.970939 3.979765 3.321687 5.517125 6.783049 3.098905 2.728642 8.367454 1.790480 0.000000 5.442715 4.971950 2.809379 4.352109 2.824852 5.289444 2.209545 6.796266 7.281355 1.105206 3.520712 7.103379 8.670498 6.616252 9.384172 7.523486 8.877791 4.759712 2.836251 2.485608 5.171883 6.311084 2.537496 3.192656 7.535475 1.788194 1.791469 0.000000 5.362052 6.248173 2.687937 4.845779 4.057950 4.710768 2.187064 6.159134 7.211431 3.514700 1.103749 5.547520 8.525098 7.119134 9.582442 8.355479 9.510639 4.961937 4.235338 4.824095 3.754680 5.522868 2.496845 2.966369 6.804855 3.820825 3.825278 4.368646 0.000000 6.469652 7.131162 3.435060 5.869005 4.692526 6.024270 2.195985 7.390723 8.220812 2.786800 1.104982 6.879448 9.593620 7.838964 10.497010 8.920865 10.198552 6.060536 4.743332 5.175159 5.214374 6.961853 2.526719 3.699721 8.162646 2.600346 3.119638 3.812433 1.796674 0.000000 6.322483 6.477157 2.754512 5.150981 4.185320 5.510566 2.194455 7.370257 8.415912 2.832067 1.108111 7.019302 9.773990 8.240909 10.821626 9.458200 10.683571 5.031693 4.649078 4.584453 4.739553 6.307841 3.095010 2.518975 7.947277 3.213259 2.628242 3.838978 1.790679 1.786248 0.000000 3.446663 6.060096 6.279418 5.537499 6.081708 4.071737 6.815734 2.188862 2.773489 8.169203 7.235289 1.104705 3.180720 3.735901 4.325641 4.749782 4.997378 6.223284 5.603528 7.102467 3.960172 4.113100 6.155677 7.028439 2.541271 8.660196 8.916922 8.169979 6.471127 7.809611 8.016711 0.000000 2.736253 5.410574 4.922388 4.696225 4.826115 3.436842 5.224251 2.186061 2.805647 6.538193 5.710548 1.104235 3.842868 3.144865 4.858172 4.327493 5.061386 5.496547 4.215994 5.860834 3.127410 3.955441 4.460299 5.789500 3.098294 6.947105 7.360015 6.570699 5.054457 6.202010 6.591901 1.789442 0.000000 2.799113 5.145712 4.836625 4.297106 4.869633 2.798117 5.520336 2.205601 3.505075 6.963735 5.821152 1.104664 4.336549 4.334882 5.629096 5.627669 6.178483 4.810511 4.643434 5.948113 2.387786 2.899353 5.072886 5.468236 2.515723 7.557190 7.576905 7.088888 5.015026 6.532059 6.479629 1.789383 1.795868 0.000000 2.155234 0.996102 4.150937 1.982589 2.810673 2.453860 5.226851 3.318825 3.766275 5.802457 6.494290 4.609281 4.767988 3.895223 5.680784 4.964920 5.768658 2.844057 2.755392 3.060598 3.467393 2.821614 5.067048 4.647407 3.475691 6.697693 6.276742 5.212806 6.465359 7.336722 6.904010 5.477525 4.868900 4.821066 0.000000 4.029277 5.926339 7.794620 6.161008 7.021105 5.025185 8.569998 2.748277 2.180109 9.651731 9.396999 3.491114 1.097640 3.438967 2.176872 3.917788 3.441465 6.919782 6.514312 7.766968 5.575766 4.771125 7.937582 8.511259 2.447097 10.267808 10.390836 9.313268 8.843403 10.065111 10.114116 3.105393 4.195453 4.262705 5.123928 0.000000 2.490160 4.393217 5.033003 4.362149 4.203713 3.868951 5.273974 2.751701 2.170688 6.011636 6.411451 3.411543 3.431129 1.094540 3.920153 2.183919 3.447393 5.455314 3.217654 4.831199 4.214767 4.611199 4.424428 5.995417 3.751191 6.423091 6.948321 5.554291 6.247269 6.846963 7.286945 4.051825 2.982335 4.249882 3.563771 4.337887 0.000000 5.779900 7.509520 9.497353 7.970254 8.578972 7.052273 10.060524 4.723022 3.448134 10.946933 11.026480 5.427926 2.177537 3.921605 1.095884 3.439505 2.180216 8.868304 7.860479 9.184531 7.633989 6.997960 9.274863 10.319808 4.760566 11.425571 11.804303 10.464710 10.585793 11.549164 11.851229 4.984553 5.763488 6.400152 6.568208 2.502763 5.015969 0.000000 4.839806 6.373436 7.405084 6.683098 6.481734 6.287766 7.457851 4.731572 3.445693 7.926117 8.628452 5.384460 3.916257 2.176226 3.438416 1.096081 2.179115 7.785759 5.451586 6.884280 6.711855 6.897889 6.527792 8.371451 5.552629 8.145971 8.925864 7.321704 8.542052 8.888417 9.557075 5.630779 4.956523 6.400021 5.442491 5.013826 2.515048 4.346501 0.000000 6.091596 7.699510 9.348311 8.187067 8.372207 7.550950 9.614349 5.460557 3.938144 10.237170 10.714834 6.161084 3.443105 3.445707 2.181314 2.182571 1.095850 9.229886 7.452482 8.833414 8.087214 7.844349 8.714153 10.271002 5.932382 10.541551 11.195835 9.646975 10.468621 11.062100 11.625341 5.996708 6.064721 7.244021 6.703923 4.346926 4.354634 2.513999 2.512905 0.000000 0.7480895 0.1875753 0.1804806 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= 206 207 208 208 208 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 55041 LenC2= 9711 LenP2D= 30695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.05D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 209 209 209 209 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -751.087451482086 -751.205093978688 -0.117642496602 -751.436561573284 -0.231467594596 -751.442873881526 -0.006312308242 -751.447284886863 -0.004411005337 -751.447395210222 -0.000110323360 -751.447411056182 -0.000015845960 -751.447413545672 -0.000002489490 -751.447662633456 -0.000249087784 -751.447662913968 -0.000000280512 -751.447662918174 -0.000000004206 -751.447663018862 -0.000000100687 -751.447663023810 -0.000000004948 -751.447663024040 -0.000000000230 -751.447663024072 -0.000000000031 -751.447663024056 0.000000000016 -751.447663024 16 7.482539496873e+02 -4.176841764499e+03 1.464261015045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 402653184 MDV= 127857229 LenX= 127857229 LenY= 127810132 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.87556302e-01 2.32481121e-02 3.32800008e-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 8 8 7 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 -0.005478769 0.013876876 -0.000255310 -0.020426844 -0.008954274 -0.024122481 -0.006158783 0.016347480 -0.009715658 0.015275743 -0.001516136 -0.006517699 0.004173137 -0.008604570 0.009358337 0.009867445 0.011957041 0.009929237 -0.000941265 -0.002742977 0.008104304 -0.003788504 0.000194154 -0.002654586 0.006122432 -0.012828399 0.002841473 -0.000997062 0.004723792 -0.003698174 -0.002652610 0.006054200 0.003926075 -0.001937107 -0.001620615 0.007519059 -0.000168456 -0.004046799 0.000367006 0.004727715 0.007531379 0.005637931 -0.006838662 -0.006855621 -0.004639547 -0.001354311 0.008710930 0.000226878 -0.008660134 0.002864765 -0.005645446 0.004773850 0.006156839 0.001872970 0.000492560 -0.000813755 0.004614368 -0.000782014 -0.001467062 -0.000348463 0.006803487 -0.007102158 -0.000309488 0.001510273 -0.002436292 0.003480053 0.003254282 -0.008076000 0.000747392 0.003616166 -0.004734996 0.002041253 -0.005910140 0.001850570 0.001106294 0.004468323 0.006039308 -0.000466480 0.003330682 -0.007805391 0.001942385 -0.005039991 0.000078275 -0.005299000 -0.003548941 0.000300318 0.002641753 0.005114132 0.005429861 -0.000950113 0.003982836 -0.007274943 -0.002419011 -0.003955331 -0.004345041 0.000086795 -0.001447970 0.004380965 -0.001140379 0.005561563 -0.003756882 0.003540130 0.002036869 -0.000824713 0.003689693 0.002068197 -0.005152897 0.000322051 0.001464276 0.000961264 0.000262508 -0.003117068 -0.003209632 -0.002694346 -0.001134290 0.005064113 -0.000365902 -0.004305717 0.001647025 -0.003015862 0.024122481 0.006019794 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -751.464352887438 -751.464431523068 -0.000078635630 -751.464431127115 0.000000395952 -751.464520570001 -0.000089442885 -751.464520675382 -0.000000105381 -751.464520805300 -0.000000129918 -751.464520853356 -0.000000048057 -751.464520857118 -0.000000003762 -751.464520857322 -0.000000000204 -751.464520857346 -0.000000000024 -751.464520857 10 7.475598616273e+02 -4.164390547552e+03 1.458363832859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 402653184 MDV= 127857229 LenX= 127857229 LenY= 127810132 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= 23436 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 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 -18.767603 -18.739655 -13.975367 -9.960509 -9.942215 -9.937388 -9.926260 -9.914186 -9.908596 -9.906849 -9.906388 -9.905518 -9.905217 -9.901776 -9.891207 -9.880582 -9.879137 -0.939521 -0.905974 -0.817337 -0.777458 -0.717283 -0.697212 -0.673499 -0.661257 -0.651982 -0.614243 -0.599812 -0.568355 -0.546541 -0.528034 -0.521427 -0.510600 -0.465557 -0.447389 -0.435812 -0.420289 -0.418303 -0.406298 -0.405827 -0.392451 -0.386234 -0.379208 -0.372977 -0.371041 -0.366247 -0.358431 -0.343595 -0.337541 -0.335284 -0.325090 -0.317370 -0.314036 -0.311490 -0.300051 -0.297120 -0.293833 -0.288948 -0.271255 -0.260771 -0.225540 -0.221291 -0.211754 -0.205535 -0.165002 -0.038377 -0.036985 0.042635 0.067277 0.088452 0.092214 0.094983 0.101445 0.102070 0.104995 0.110240 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85942 0.93599 0.93551 0.98574 1.26031 1.16866 0.20950 0.43133 0.41860 1.13235 0.85947 0.94537 0.91467 1.06362 1.23254 1.14057 0.28589 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0.75566 0.51776 0.93218 0.85062 0.81984 0.14455 0.08880 0.12544 1.17442 0.81413 0.75525 0.52254 0.91101 0.86173 0.82975 -0.04191 0.19252 0.20434 1.17442 0.81417 0.75541 0.53159 0.92274 0.85213 0.82694 0.06882 0.11836 0.17629 0.51797 0.27379 0.51313 0.27072 0.51301 0.26181 0.50993 0.26376 0.51438 0.28616 0.51825 0.27412 0.50624 0.25659 0.51612 0.28746 0.50979 0.27926 0.50950 0.29040 0.51235 0.25531 0.50979 0.25697 0.51035 0.28249 0.50989 0.29243 0.50841 0.26009 0.50796 0.25747 0.51205 0.26110 0.47639 0.17017 0.51616 0.25423 0.51354 0.22800 0.51621 0.25838 0.51617 0.25919 0.51594 0.25631 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 O O N 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 -0.337435 -0.455588 -0.310579 -0.118795 -0.413978 -0.275070 -0.054691 -0.094761 0.454858 -0.682688 -0.699310 -0.707968 -0.437897 -0.388273 -0.223422 -0.223789 -0.240875 0.208238 0.216154 0.225182 0.226307 0.199453 0.207631 0.237171 0.196419 0.210951 0.200102 0.232331 0.233240 0.207166 0.197683 0.231499 0.234568 0.226852 0.353435 0.229606 0.258458 0.225413 0.224646 0.227758 0.00000 9.72203559e-03 4.99750611e-01 8.60260726e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0247 1.2702 2.1866 2.5289 -90.6890 -106.3064 -106.7297 3.1458 1.5413 -10.7951 10.5527 -5.0647 -5.4880 3.1458 1.5413 -10.7951 -49.7784 15.3478 4.8615 -18.4318 -11.3550 -6.9531 -28.5123 9.9445 13.9914 7.6060 -6168.6063 -1208.5072 -954.0533 -165.2393 -56.0274 -90.1426 -42.5225 -113.0889 -2.2079 -1281.0487 -1311.8186 -368.7866 -63.8076 9.2805 -45.8627 0 -751.4645209 9.887E-9 2.456E-5 7.845681,-3.7654625,-4.0802185,2.3388324,1.1458829,-8.025886 C01 [X(C14H23N1O2)] 0.009722 0.4997506 0.8602607 @ 0.000068744 -0.000009185 -0.000023011 0.000010104 0.000006182 -0.000075511 0.000001953 0.000017194 0.000006846 0.000015538 0.000046794 0.000143833 -0.000006271 -0.000041980 -0.000043101 -0.000002445 -0.000004691 -0.000075105 0.000038903 0.000017288 -0.000001335 -0.000095446 -0.000008377 0.000092265 -0.000001116 -0.000010616 0.000012238 -0.000013045 0.000002297 -0.000007143 -0.000006246 0.000001705 -0.000002577 0.000024996 0.000024571 0.000017307 -0.000002318 0.000000063 -0.000000393 -0.000007499 0.000012650 -0.000022013 0.000010338 -0.000003485 -0.000003673 -0.000000807 -0.000005822 -0.000001758 0.000001387 -0.000005443 -0.000004296 -0.000016477 -0.000022642 -0.000001505 -0.000016495 -0.000009498 -0.000003380 0.000003563 0.000013527 0.000002892 0.000011117 0.000007098 -0.000015353 -0.000015965 0.000002388 0.000016368 -0.000012383 -0.000006291 0.000001746 0.000007860 0.000001730 0.000003934 0.000015410 0.000011510 -0.000006255 0.000001078 -0.000010945 -0.000008087 -0.000003628 0.000002367 0.000007721 0.000003658 0.000000329 0.000007082 0.000002294 0.000003665 0.000001498 -0.000001721 -0.000002986 0.000000847 -0.000001965 0.000010550 0.000008907 -0.000013570 -0.000007669 -0.000019757 -0.000005179 -0.000007528 0.000002926 -0.000014410 0.000014990 -0.000004720 0.000018088 -0.000022855 -0.000001799 0.000000697 0.000003614 -0.000005745 0.000001290 -0.000007947 0.000009066 0.000000088 0.000002291 -0.000004255 -0.000000440 -0.000006845 -0.000002333 0.000000318 -0.000007998 -0.000002375 214.1552999999999 AuxInfo=1/0/N:10,11,12,17,15,16,13,14,5,6,7,8,9,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:40OONCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s4;s3;s1;s8;s7;s7;s8;s9;s9;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s3;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000214462 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:10,11,12,17,15,16,13,14,5,6,7,8,9,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:40OONCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s4;s3;s1;s8;s7;s7;s8;s9;s9;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s3;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11968.inp" -scrdir="/scratch/" chk=000214462-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 000214462 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000177 0.000055 0.103582 0.027395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.572977e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1207.0023064408 216 500 216 65 65 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 40 40 40 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 0 214.1552999999999 AuxInfo=1/0/N:10,11,12,17,15,16,13,14,5,6,7,8,9,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:40OONCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s4;s3;s1;s8;s7;s7;s8;s9;s9;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s3;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.725885 0.000000 3.811136 3.773935 0.000000 2.396892 1.468619 2.489248 0.000000 3.012582 2.482264 1.479786 1.549213 0.000000 1.477896 2.461026 3.070442 1.536822 2.561117 0.000000 4.693558 4.998338 1.487853 3.840628 2.526804 4.270355 0.000000 1.477007 3.983074 5.076567 3.748901 4.454668 2.486673 5.861500 0.000000 2.415346 4.651728 6.067764 4.753043 5.257197 3.774663 6.668989 1.523434 0.000000 5.732799 5.513342 2.551545 4.629332 3.132650 5.411417 1.554312 7.019549 7.654007 0.000000 5.691546 6.218302 2.464600 4.898453 3.838385 5.085041 1.542277 6.673071 7.625256 2.553498 0.000000 2.494513 5.132584 5.183502 4.505367 4.987393 3.067671 5.759291 1.546977 2.539909 7.105199 6.252719 0.000000 3.675089 5.663152 7.425461 5.928116 6.588318 4.906610 8.074677 2.546887 1.416399 9.065771 8.994449 3.393929 0.000000 2.812389 4.821535 5.938686 4.956544 5.066930 4.284432 6.290612 2.557221 1.417174 7.081768 7.375103 3.353240 2.443172 0.000000 4.817748 6.639629 8.472488 7.041798 7.559330 6.156837 8.994875 3.850149 2.457929 9.863184 9.986172 4.613500 1.413373 2.825745 0.000000 4.193058 5.932432 7.202116 6.241560 6.273635 5.670195 7.432623 3.854591 2.454827 8.074458 8.555224 4.583547 2.820199 1.412733 2.444559 0.000000 5.029237 6.760350 8.379065 7.180200 7.427818 6.481082 8.716624 4.364787 2.842294 9.425077 9.794249 5.106169 2.449204 2.452407 1.414008 1.414675 0.000000 3.357754 2.061824 2.688196 1.106565 2.181141 2.167090 4.162904 4.576196 5.708631 4.911356 5.011238 5.218774 6.811101 6.023745 7.985514 7.321369 8.212589 0.000000 2.614802 2.819726 2.106623 2.173419 1.107102 2.725913 2.646311 4.001164 4.567350 3.262700 4.056772 4.537120 5.945645 4.164689 6.803941 5.314331 6.540718 3.084162 0.000000 3.868126 2.582649 2.191467 2.160106 1.113235 3.486987 3.011456 5.343364 6.002821 3.060570 4.391919 6.021559 7.295037 5.698585 8.173135 6.781618 7.952281 2.563420 1.788859 0.000000 2.144197 3.412773 2.663078 2.174484 2.718182 1.106426 3.730748 2.918986 4.283574 5.072543 4.278797 2.920224 5.460572 4.731242 6.721792 6.141816 7.014005 2.583571 2.898522 3.778937 0.000000 2.123694 2.771520 3.999881 2.187669 3.519179 1.110551 5.284319 2.637711 4.006861 6.427326 5.981073 3.290653 4.888701 4.809825 6.221008 6.156098 6.765139 2.447394 3.787303 4.327796 1.822719 0.000000 4.254720 5.053885 2.089130 3.992468 2.715500 4.162523 1.109376 5.303517 5.952786 2.172510 2.164768 5.139740 7.361563 5.457818 8.198631 6.541093 7.845668 4.563409 2.373166 3.349497 3.644129 5.240885 0.000000 4.558176 4.071650 1.031351 2.807490 2.093130 3.574982 2.089768 5.821536 6.904744 2.834096 2.666217 5.945621 8.222367 6.866509 9.319715 8.145455 9.289593 2.586569 2.980051 2.473787 3.188914 4.323927 2.964751 0.000000 2.112377 4.044782 5.624648 3.954159 4.976212 2.678079 6.593673 1.113751 2.164526 7.761540 7.358504 2.181010 2.669054 3.424508 4.066994 4.595804 4.856882 4.603580 4.718291 5.812305 3.255766 2.348076 6.164522 6.232676 0.000000 6.476196 6.499136 3.500188 5.630754 4.114247 6.287616 2.208016 7.675859 8.206787 1.106344 2.820519 7.641334 9.619362 7.513694 10.331925 8.404160 9.789564 5.974829 4.048370 4.081384 5.877364 7.337857 2.512078 3.840085 8.502839 0.000000 6.393031 5.824469 2.859446 4.927603 3.561989 5.857380 2.201176 7.725244 8.471342 1.107553 2.802458 7.834644 9.871815 7.995319 10.732960 9.033915 10.360048 4.970939 3.979764 3.321686 5.517125 6.783048 3.098905 2.728642 8.367454 1.790480 0.000000 5.442714 4.971950 2.809378 4.352108 2.824852 5.289444 2.209544 6.796265 7.281354 1.105206 3.520712 7.103379 8.670497 6.616252 9.384172 7.523485 8.877791 4.759712 2.836250 2.485607 5.171883 6.311083 2.537496 3.192655 7.535475 1.788194 1.791469 0.000000 5.362052 6.248173 2.687936 4.845778 4.057950 4.710768 2.187064 6.159133 7.211431 3.514701 1.103750 5.547520 8.525098 7.119133 9.582442 8.355479 9.510638 4.961938 4.235337 4.824095 3.754680 5.522868 2.496845 2.966369 6.804855 3.820825 3.825278 4.368645 0.000000 6.469651 7.131162 3.435059 5.869004 4.692526 6.024270 2.195984 7.390722 8.220811 2.786799 1.104982 6.879447 9.593620 7.838963 10.497009 8.920864 10.198552 6.060535 4.743331 5.175159 5.214373 6.961852 2.526718 3.699720 8.162646 2.600346 3.119637 3.812432 1.796673 0.000000 6.322483 6.477157 2.754512 5.150980 4.185320 5.510566 2.194455 7.370257 8.415911 2.832066 1.108111 7.019302 9.773990 8.240908 10.821626 9.458200 10.683571 5.031694 4.649078 4.584453 4.739553 6.307841 3.095010 2.518976 7.947277 3.213259 2.628242 3.838977 1.790679 1.786248 0.000000 3.446663 6.060096 6.279419 5.537499 6.081708 4.071737 6.815734 2.188862 2.773488 8.169203 7.235289 1.104705 3.180720 3.735901 4.325640 4.749782 4.997377 6.223285 5.603528 7.102468 3.960172 4.113100 6.155677 7.028440 2.541271 8.660196 8.916922 8.169979 6.471127 7.809611 8.016712 0.000000 2.736252 5.410573 4.922388 4.696225 4.826115 3.436842 5.224251 2.186060 2.805647 6.538194 5.710548 1.104234 3.842869 3.144865 4.858171 4.327493 5.061386 5.496547 4.215994 5.860834 3.127409 3.955440 4.460299 5.789500 3.098294 6.947105 7.360015 6.570699 5.054456 6.202010 6.591901 1.789442 0.000000 2.799114 5.145712 4.836626 4.297106 4.869633 2.798117 5.520336 2.205600 3.505075 6.963735 5.821152 1.104663 4.336549 4.334883 5.629096 5.627669 6.178483 4.810511 4.643434 5.948113 2.387785 2.899353 5.072887 5.468236 2.515723 7.557189 7.576904 7.088887 5.015026 6.532058 6.479629 1.789384 1.795868 0.000000 2.155234 0.996101 4.150937 1.982590 2.810673 2.453860 5.226851 3.318826 3.766275 5.802458 6.494290 4.609282 4.767988 3.895223 5.680785 4.964920 5.768658 2.844057 2.755392 3.060598 3.467393 2.821614 5.067049 4.647407 3.475692 6.697693 6.276742 5.212805 6.465359 7.336722 6.904010 5.477525 4.868900 4.821066 0.000000 4.029277 5.926338 7.794620 6.161008 7.021105 5.025185 8.569998 2.748277 2.180109 9.651731 9.396999 3.491114 1.097641 3.438968 2.176873 3.917788 3.441465 6.919782 6.514312 7.766968 5.575766 4.771125 7.937582 8.511258 2.447096 10.267807 10.390836 9.313268 8.843402 10.065110 10.114116 3.105392 4.195453 4.262705 5.123929 0.000000 2.490159 4.393217 5.033002 4.362149 4.203712 3.868950 5.273973 2.751701 2.170688 6.011636 6.411451 3.411543 3.431129 1.094540 3.920153 2.183919 3.447393 5.455314 3.217654 4.831199 4.214767 4.611198 4.424428 5.995416 3.751191 6.423090 6.948320 5.554291 6.247268 6.846962 7.286944 4.051825 2.982335 4.249882 3.563771 4.337887 0.000000 5.779899 7.509520 9.497353 7.970254 8.578971 7.052272 10.060524 4.723022 3.448134 10.946933 11.026480 5.427925 2.177537 3.921606 1.095884 3.439506 2.180216 8.868304 7.860480 9.184531 7.633989 6.997960 9.274863 10.319808 4.760566 11.425571 11.804303 10.464710 10.585792 11.549164 11.851229 4.984553 5.763488 6.400152 6.568208 2.502763 5.015969 0.000000 4.839805 6.373436 7.405084 6.683099 6.481734 6.287765 7.457851 4.731572 3.445693 7.926117 8.628453 5.384460 3.916257 2.176226 3.438415 1.096081 2.179115 7.785759 5.451587 6.884280 6.711855 6.897889 6.527792 8.371450 5.552630 8.145970 8.925863 7.321704 8.542051 8.888417 9.557075 5.630779 4.956523 6.400021 5.442491 5.013826 2.515048 4.346501 0.000000 6.091596 7.699510 9.348311 8.187068 8.372207 7.550950 9.614349 5.460557 3.938144 10.237171 10.714834 6.161084 3.443105 3.445707 2.181314 2.182571 1.095851 9.229886 7.452482 8.833414 8.087214 7.844349 8.714153 10.271002 5.932383 10.541551 11.195835 9.646975 10.468621 11.062100 11.625341 5.996708 6.064722 7.244021 6.703923 4.346927 4.354634 2.513999 2.512905 0.000000 C14H23NO2 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 0 214.1552999999999 AuxInfo=1/0/N:10,11,12,17,15,16,13,14,5,6,7,8,9,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:40OONCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s4;s3;s1;s8;s7;s7;s8;s9;s9;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s3;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7480894 0.1875753 0.1804806 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= 55041 LenC2= 9711 LenP2D= 30695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.05D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -751.120574625474 -751.228456905664 -0.107882280190 -751.451736790105 -0.223279884440 -751.458856971332 -0.007120181227 -751.464174264097 -0.005317292765 -751.464398537990 -0.000224273893 -751.464421228447 -0.000022690457 -751.464424459611 -0.000003231164 -751.464575148995 -0.000150689384 -751.464575451383 -0.000000302388 -751.464575469658 -0.000000018274 -751.464575567256 -0.000000097598 -751.464575571923 -0.000000004667 -751.464575572191 -0.000000000268 -751.464575572217 -0.000000000026 -751.464575572242 -0.000000000026 -751.464575572 16 7.475597200035e+02 -4.164390264682e+03 1.458363662666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 402653184 MDV= 127856865 LenX= 127856865 LenY= 127809768 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= 23436 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755461. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.82D-15 1.00D-09 XBig12= 2.43D+02 6.19D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 5.97D+01 1.55D+00. 120 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 2.00D-01 4.24D-02. 120 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 2.56D-05 7.22D-04. 54 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 6.27D-09 7.26D-06. 3 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 5.17D-13 4.66D-08. 2 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 2.85D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 539 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.373 -2.322 152.657 7.880 -16.885 135.026 312.916 -3.524 271.974 12.081 -45.695 217.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2577.600S 2017-11-25T07:27:59.000+01:00 -18.76762 -18.73966 -13.97538 -9.96051 -9.94222 -9.93740 -9.92626 -9.91419 -9.90860 -9.90684 -9.90638 -9.90551 -9.90521 -9.90177 -9.89121 -9.88058 -9.87914 -0.93953 -0.90598 -0.81734 -0.77746 -0.71728 -0.69721 -0.67349 -0.66126 -0.65198 -0.61425 -0.59981 -0.56835 -0.54654 -0.52803 -0.52143 -0.51060 -0.46556 -0.44739 -0.43582 -0.42029 -0.41831 -0.40630 -0.40583 -0.39245 -0.38623 -0.37921 -0.37298 -0.37104 -0.36625 -0.35843 -0.34359 -0.33754 -0.33529 -0.32509 -0.31737 -0.31403 -0.31149 -0.30005 -0.29712 -0.29383 -0.28895 -0.27126 -0.26078 -0.22553 -0.22129 -0.21177 -0.20554 -0.16501 -0.03837 -0.03698 0.04261 0.06727 0.08845 0.09222 0.09498 0.10144 0.10207 0.10497 0.11022 0.11167 0.11298 0.12568 0.13170 0.13715 0.13878 0.14428 0.14533 0.15333 0.15819 0.15859 0.17088 0.17263 0.17565 0.17752 0.18444 0.18726 0.19317 0.19607 0.20483 0.20901 0.21401 0.21656 0.22044 0.22582 0.23124 0.24896 0.25564 0.26359 0.27298 0.27479 0.28188 0.28838 0.28968 0.29811 0.30334 0.31230 0.33272 0.33671 0.33893 0.34179 0.35105 0.35392 0.35960 0.36476 0.36854 0.37284 0.37755 0.38315 0.38775 0.40471 0.40665 0.41567 0.41946 0.41992 0.42991 0.43589 0.45899 0.46099 0.47056 0.48288 0.48424 0.49009 0.50396 0.53183 0.53737 0.54571 0.56590 0.61165 0.62779 0.63040 0.64513 0.64555 0.66352 0.70604 0.72724 0.73401 0.75489 0.77575 0.81754 0.83704 0.87188 0.87543 0.88895 0.90712 0.91361 0.91988 0.92960 0.94819 0.95825 0.97335 0.98692 1.00482 1.01210 1.02117 1.03720 1.04787 1.04868 1.06105 1.07302 1.07728 1.08900 1.09693 1.10593 1.11729 1.12258 1.13655 1.16077 1.17080 1.18161 1.21198 1.22549 1.23526 1.26827 1.28016 1.32054 1.34539 1.36111 1.37474 1.49022 1.53080 1.72387 1.79316 22.31966 22.48088 22.51314 22.53273 22.55603 22.58264 22.61244 22.62748 22.63688 22.64382 22.65389 22.66915 22.68565 22.78029 31.51385 41.53252 41.54746 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 O O N 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 -0.337239 -0.455550 -0.310492 -0.118930 -0.413939 -0.275243 -0.054780 -0.095033 0.454879 -0.682750 -0.699370 -0.707899 -0.437893 -0.388221 -0.223495 -0.223666 -0.240883 0.208287 0.216144 0.225205 0.226322 0.199518 0.207668 0.237176 0.196474 0.210961 0.200124 0.232348 0.233261 0.207179 0.197689 0.231505 0.234555 0.226845 0.353422 0.229574 0.258445 0.225446 0.224603 0.227753 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 O O N C C C C C C C C C C C C C C -0.337239 -0.102127 -0.073316 0.089357 0.027411 0.150597 0.152887 0.101441 0.454879 -0.039317 -0.061241 -0.014994 -0.208319 -0.129775 0.001951 0.000937 -0.013130 0.00000 6.47319501e-02 3.35527863e-01 9.34361406e-01 2.02372526e+02 -2.32181277e+00 1.52656860e+02 7.87983627e+00 -1.68854596e+01 1.35025728e+02 -3.4051 -0.0008 -0.0006 -0.0004 3.9554 9.0511 14.1706 19.8084 26.4383 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0836 19.2300 26.0803 33.4746 62.6591 70.8596 106.8816 139.3164 148.6415 170.6405 198.0069 216.5649 240.0873 250.5244 260.3971 279.9660 303.1607 320.2790 325.6114 380.5515 401.6303 419.1933 452.2191 459.8889 504.3227 522.3504 533.5798 594.1894 615.6397 634.7478 676.2003 705.1996 766.2243 773.0746 819.3757 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