Gaussian 09 GINC-KIMIK2065 CBGUSER 000219594 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:12,13,14,15,7,8,9,10,5,6,11,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:11.3,14.1/rA:39OOO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s2s3s4;s7;s8;s9;s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26068.inp" -scrdir="/scratch/" chk=000219594.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 000219594 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 4 26 11 39 11 5 6 11 7 8 16 9 10 17 12 18 19 13 20 21 14 22 23 15 24 25 27 28 29 30 31 32 33 34 35 36 37 38 1.4296 0.9856 1.3725 0.9958 1.2095 1.5594 1.5546 1.5472 1.5429 1.5422 1.125 1.5435 1.5394 1.1247 1.5266 1.1086 1.1091 1.525 1.1098 1.1094 1.5255 1.1085 1.1125 1.5253 1.1128 1.1084 1.0965 1.0968 1.096 1.0945 1.0956 1.1016 1.0983 1.0972 1.0958 1.0956 1.0962 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 1 1 1 5 5 6 4 4 4 7 7 8 4 4 4 9 9 10 5 5 5 12 12 18 5 5 5 13 13 20 6 6 6 14 14 22 6 6 6 15 15 24 2 2 3 7 7 7 27 27 28 8 8 8 30 30 31 9 9 9 33 33 34 10 10 10 36 36 37 1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 26 39 5 6 11 6 11 11 7 8 16 8 16 16 9 10 17 10 17 17 12 18 19 18 19 19 13 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 3 4 4 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 111.5475 112.4028 111.6447 103.5332 106.2392 114.9115 107.5192 112.6872 111.3823 112.7333 105.8525 111.4132 108.104 106.9926 111.8388 111.7948 105.314 112.6411 106.1978 108.5695 112.0756 110.8397 109.6428 108.764 109.608 105.7064 114.6907 108.2668 109.2555 109.3471 109.4278 105.4424 115.6405 107.9132 108.3207 109.3057 109.2748 105.9456 112.1169 109.4719 110.4214 109.9562 109.6821 104.9483 119.7849 112.9006 127.2301 110.9805 111.6744 111.8194 107.2717 107.3459 107.5121 111.3289 111.7495 111.2936 107.5942 107.767 106.8811 111.7468 111.8062 110.9704 107.9258 107.4107 106.7333 111.9295 110.9892 111.5549 107.4215 107.4595 107.2497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 26 26 26 39 39 1 1 1 6 6 6 11 11 11 1 1 1 5 5 5 11 11 11 1 1 5 5 6 6 4 4 4 8 8 8 16 16 16 4 4 4 7 7 7 16 16 16 4 4 4 10 10 10 17 17 17 4 4 4 9 9 9 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 6 11 3 4 7 8 16 7 8 16 7 8 16 9 10 17 9 10 17 9 10 17 2 3 2 3 2 3 12 18 19 12 18 19 12 18 19 13 20 21 13 20 21 13 20 21 14 22 23 14 22 23 14 22 23 15 24 25 15 24 25 15 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -69.3151 166.5165 47.615 1.8567 178.7518 56.6604 -69.4367 173.9242 174.1693 48.0722 -68.5669 -59.4921 174.4108 57.7717 -50.8363 -178.2017 64.082 -172.8476 59.787 -57.9293 63.5179 -63.8476 178.4362 171.0172 -12.3676 -69.3257 107.2895 58.3153 -125.0695 162.0632 40.3413 -75.9811 -71.1152 167.1629 50.8405 46.1736 -75.5483 168.1293 64.0067 -173.6 -59.2494 -62.0738 60.3195 174.6701 179.9658 -57.6409 56.7097 -70.7593 166.5191 52.2408 56.1497 -66.5719 179.1498 174.8659 52.1443 -62.134 -158.9013 78.7921 -36.269 74.1663 -48.1403 -163.2014 -43.1544 -165.461 79.4779 -179.7756 60.5821 -59.9423 -56.872 -176.5143 62.9613 58.2488 -61.3935 178.0821 -171.4502 68.2088 -51.2004 66.7431 -53.598 -173.0072 -48.2864 -168.6275 71.9633 -38.9609 82.1372 -158.8208 83.0205 -155.8814 -36.8395 -161.456 -40.3579 78.6841 60.3181 -179.6724 -60.1319 -177.6511 -57.6417 61.8989 -62.7323 57.2772 176.8177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9147 LenP2D= 30235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.64D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00211 0.00258 0.00282 0.00352 0.00410 0.00419 0.00442 0.00554 0.00841 0.01365 0.01457 0.02079 0.03047 0.03196 0.03310 0.03414 0.03630 0.03675 0.03776 0.04690 0.04701 0.04763 0.04783 0.04853 0.05021 0.05117 0.05244 0.05376 0.05457 0.05481 0.05515 0.05572 0.05576 0.05615 0.05663 0.05805 0.07692 0.08358 0.08488 0.08790 0.09086 0.09212 0.12295 0.12334 0.12766 0.12785 0.15128 0.15711 0.15849 0.15967 0.15983 0.16000 0.16001 0.16002 0.16005 0.16017 0.16022 0.16035 0.16061 0.16285 0.16488 0.17322 0.18779 0.19691 0.20192 0.21402 0.22083 0.23716 0.24281 0.25101 0.25281 0.25877 0.27149 0.27729 0.28237 0.28686 0.29335 0.29744 0.29798 0.29945 0.30100 0.31034 0.31075 0.31273 0.32152 0.32410 0.32636 0.32689 0.32725 0.32773 0.32800 0.32987 0.33710 0.33864 0.34026 0.34056 0.34082 0.34109 0.34135 0.34145 0.34166 0.34191 0.34298 0.34494 0.35674 0.41018 0.48290 0.49188 0.50197 0.88706 RFO step: Lambda=-4.39188078D-07. 1 2 3 0.00218351 0.00000252 0.00000000 0.00000176 0.00000004 0.00000004 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 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 D97 D98 D99 D100 D101 2.78537 1.88472 2.62492 1.88273 2.37698 2.98815 2.99000 2.90500 2.93834 2.94159 2.09723 2.94801 2.93285 2.09738 2.91821 2.09629 2.08872 2.92124 2.09423 2.09158 2.92460 2.09278 2.08936 2.92118 2.08777 2.08968 2.08921 2.08744 2.09180 2.09062 2.08884 2.08242 2.08869 2.08594 2.08972 2.09201 2.08923 2.08806 1.88073 1.90665 1.90316 1.86056 1.85508 1.98792 1.89461 1.95706 1.92237 1.98800 1.84764 1.96238 1.86859 1.86626 1.96748 2.00442 1.78660 1.97549 1.83499 1.87299 1.98566 1.90598 1.90505 1.88829 1.92052 1.85361 2.03548 1.86926 1.91078 1.90053 1.90291 1.83414 2.05260 1.87435 1.88063 1.88498 1.91584 1.84433 1.96440 1.92431 1.91474 1.91693 1.89234 1.84717 2.12497 1.99829 2.15972 1.93086 1.95113 1.94211 1.87467 1.88008 1.88195 1.92229 1.94779 1.94360 1.87665 1.90125 1.87000 1.95416 1.96663 1.91318 1.88611 1.87456 1.86483 1.93939 1.93346 1.95216 1.87976 1.87831 1.87772 -2.05120 2.07864 -0.01191 0.01379 3.13446 0.99004 -1.23334 3.00436 3.06557 0.84218 -1.20330 -1.02394 3.03586 0.99038 -0.97137 3.01436 0.99103 -3.07100 0.91473 -1.10861 1.05191 -1.24554 3.01431 -3.05550 0.06471 -1.01050 2.10970 1.20110 -1.96189 3.04629 0.93490 -1.08459 -0.99938 -3.11076 1.15293 1.04522 -1.06617 -3.08566 1.19350 -2.95655 -0.97673 -1.00904 1.12410 3.10392 -3.05502 -0.92187 1.05794 -1.45090 2.70378 0.72418 0.86084 -1.26767 3.03592 2.89983 0.77132 -1.20828 -2.94124 1.19499 -0.83266 1.04833 -1.09863 -3.12627 -0.96817 -3.11513 1.14041 -3.03147 1.16327 -0.94214 -0.91022 -2.99867 1.17911 1.10787 -0.98058 -3.08599 -3.12320 1.07695 -1.01197 1.04326 -1.03977 -3.12869 -0.94897 -3.03200 1.16227 -1.00943 1.12108 -3.08791 1.11360 -3.03907 -0.96488 3.11633 -1.03634 1.03785 0.98924 3.07810 -1.11033 3.14033 -1.05400 1.04075 -1.13213 0.95672 3.05148 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00009 -0.00002 0.00005 0.00002 -0.00006 0.00002 0.00005 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00013 0.00000 0.00010 0.00002 -0.00009 0.00002 0.00006 -0.00001 0.00000 0.00012 -0.00014 -0.00001 0.00004 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00004 0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00009 -0.00002 -0.00006 -0.00001 -0.00002 0.00002 -0.00005 0.00000 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00006 0.00007 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00003 -0.00005 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00007 -0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00003 0.00003 -0.00007 -0.00007 0.00003 0.00003 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0.00162 0.00023 0.00037 0.00024 0.00009 0.00022 0.00010 0.00006 0.00020 0.00008 0.00086 0.00092 0.00080 0.00113 0.00118 0.00107 0.00099 0.00105 0.00093 0.00007 0.00002 0.00005 0.00001 0.00001 -0.00024 -0.00001 0.00001 0.00003 -0.00007 0.00006 0.00005 -0.00006 0.00003 0.00002 0.00004 -0.00004 0.00007 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00008 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00016 -0.00006 -0.00018 0.00023 0.00011 -0.00042 0.00000 0.00028 -0.00015 -0.00017 -0.00001 0.00017 0.00017 0.00001 0.00036 -0.00031 -0.00022 0.00021 0.00003 -0.00012 -0.00001 -0.00003 0.00000 0.00001 0.00004 -0.00001 -0.00009 0.00002 -0.00005 0.00016 -0.00003 0.00000 0.00003 -0.00012 0.00011 -0.00016 0.00019 -0.00007 0.00024 0.00004 -0.00032 0.00014 -0.00011 0.00001 -0.00015 0.00006 0.00010 0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00004 0.00000 -0.00006 -0.00007 0.00002 0.00006 -0.00007 0.00005 -0.00005 0.00003 0.00007 -0.00003 0.00005 -0.00010 0.00004 0.00001 0.00002 -0.00002 -0.00117 -0.00071 -0.00121 -0.00023 0.00025 0.00083 0.00086 0.00094 0.00073 0.00076 0.00085 0.00079 0.00082 0.00091 -0.00130 -0.00167 -0.00124 -0.00099 -0.00135 -0.00092 -0.00089 -0.00125 -0.00082 -0.00022 0.00027 -0.00037 0.00012 -0.00071 -0.00022 0.00082 0.00083 0.00086 0.00060 0.00062 0.00064 0.00082 0.00083 0.00086 0.00055 0.00072 0.00070 0.00075 0.00092 0.00091 0.00044 0.00061 0.00060 -0.00350 -0.00321 -0.00313 -0.00340 -0.00311 -0.00303 -0.00342 -0.00313 -0.00304 0.00157 0.00120 0.00136 0.00114 0.00077 0.00093 0.00106 0.00069 0.00085 -0.00002 -0.00002 -0.00004 -0.00005 -0.00005 -0.00007 -0.00003 -0.00004 -0.00005 0.00083 0.00089 0.00085 0.00074 0.00079 0.00075 0.00067 0.00072 0.00068 0.00021 0.00023 0.00019 -0.00007 -0.00004 -0.00008 -0.00013 -0.00011 -0.00015 -0.00026 -0.00027 -0.00034 0.00006 0.00004 -0.00003 0.00008 0.00006 -0.00001 2.78543 1.88474 2.62496 1.88274 2.37699 2.98791 2.98998 2.90501 2.93837 2.94152 2.09729 2.94806 2.93279 2.09740 2.91823 2.09632 2.08868 2.92131 2.09423 2.09159 2.92461 2.09275 2.08939 2.92120 2.08778 2.08977 2.08920 2.08744 2.09179 2.09061 2.08882 2.08240 2.08868 2.08589 2.08972 2.09199 2.08921 2.08804 1.88056 1.90659 1.90299 1.86079 1.85519 1.98751 1.89461 1.95734 1.92222 1.98783 1.84763 1.96256 1.86876 1.86628 1.96783 2.00411 1.78638 1.97570 1.83502 1.87286 1.98566 1.90596 1.90505 1.88830 1.92055 1.85361 2.03539 1.86928 1.91073 1.90069 1.90288 1.83414 2.05263 1.87423 1.88073 1.88482 1.91603 1.84426 1.96464 1.92435 1.91442 1.91706 1.89223 1.84718 2.12482 1.99835 2.15981 1.93088 1.95117 1.94210 1.87464 1.88006 1.88195 1.92233 1.94779 1.94354 1.87658 1.90127 1.87006 1.95409 1.96667 1.91314 1.88614 1.87463 1.86480 1.93944 1.93335 1.95220 1.87977 1.87832 1.87770 -2.05238 2.07794 -0.01312 0.01356 3.13471 0.99087 -1.23249 3.00531 3.06630 0.84294 -1.20245 -1.02315 3.03668 0.99129 -0.97268 3.01270 0.98979 -3.07199 0.91338 -1.10953 1.05102 -1.24679 3.01348 -3.05571 0.06498 -1.01087 2.10982 1.20039 -1.96211 3.04711 0.93573 -1.08373 -0.99877 -3.11015 1.15357 1.04604 -1.06533 -3.08480 1.19404 -2.95583 -0.97603 -1.00829 1.12502 3.10483 -3.05457 -0.92126 1.05854 -1.45440 2.70057 0.72105 0.85744 -1.27078 3.03289 2.89641 0.76820 -1.21132 -2.93967 1.19619 -0.83130 1.04947 -1.09786 -3.12535 -0.96711 -3.11444 1.14126 -3.03148 1.16325 -0.94217 -0.91026 -2.99872 1.17905 1.10783 -0.98062 -3.08604 -3.12237 1.07784 -1.01112 1.04400 -1.03898 -3.12794 -0.94830 -3.03127 1.16295 -1.00923 1.12131 -3.08772 1.11354 -3.03911 -0.96496 3.11619 -1.03645 1.03770 0.98899 3.07782 -1.11067 3.14038 -1.05396 1.04072 -1.13206 0.95678 3.05147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000031 0.009863 0.002183 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.760155e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 4 26 11 39 11 5 6 11 7 8 16 9 10 17 12 18 19 13 20 21 14 22 23 15 24 25 27 28 29 30 31 32 33 34 35 36 37 38 1.474 0.9974 1.389 0.9963 1.2578 1.5813 1.5822 1.5373 1.5549 1.5566 1.1098 1.56 1.552 1.1099 1.5442 1.1093 1.1053 1.5459 1.1082 1.1068 1.5476 1.1075 1.1056 1.5458 1.1048 1.1058 1.1056 1.1046 1.1069 1.1063 1.1054 1.102 1.1053 1.1038 1.1058 1.107 1.1056 1.105 -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 = 0.0001|-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 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 4 11 1 1 1 5 5 6 4 4 4 7 7 8 4 4 4 9 9 10 5 5 5 12 12 18 5 5 5 13 13 20 6 6 6 14 14 22 6 6 6 15 15 24 2 2 3 7 7 7 27 27 28 8 8 8 30 30 31 9 9 9 33 33 34 10 10 10 36 36 37 1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 26 39 5 6 11 6 11 11 7 8 16 8 16 16 9 10 17 10 17 17 12 18 19 18 19 19 13 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 3 4 4 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 107.7576 109.2429 109.0432 106.6021 106.288 113.8997 108.5533 112.1312 110.1437 113.9042 105.8621 112.4363 107.0622 106.9291 112.728 114.8446 102.3649 113.1873 105.1373 107.3141 113.7702 109.2047 109.1514 108.1911 110.0375 106.2043 116.6245 107.1005 109.4796 108.8922 109.0285 105.0887 117.6052 107.3925 107.7521 108.0015 109.7694 105.6724 112.552 110.2549 109.7067 109.8318 108.4231 105.835 121.7521 114.4936 123.7427 110.6302 111.7918 111.2749 107.4106 107.7206 107.8276 110.139 111.6 111.3602 107.5239 108.9334 107.1431 111.965 112.6794 109.6174 108.0662 107.4043 106.8467 111.119 110.7788 111.8504 107.7021 107.6191 107.5853 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 26 26 26 39 39 1 1 1 6 6 6 11 11 11 1 1 1 5 5 5 11 11 11 1 1 5 5 6 6 4 4 4 8 8 8 16 16 16 4 4 4 7 7 7 16 16 16 4 4 4 10 10 10 17 17 17 4 4 4 9 9 9 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 4 4 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 6 11 3 4 7 8 16 7 8 16 7 8 16 9 10 17 9 10 17 9 10 17 2 3 2 3 2 3 12 18 19 12 18 19 12 18 19 13 20 21 13 20 21 13 20 21 14 22 23 14 22 23 14 22 23 15 24 25 15 24 25 15 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -117.5252 119.0975 -0.6826 0.7899 179.5913 56.7254 -70.6653 172.1374 175.6442 48.2535 -68.9438 -58.6673 173.942 56.7447 -55.6555 172.7103 56.7816 -175.9555 52.4104 -63.5184 60.2699 -71.3642 172.707 -175.067 3.7074 -57.8972 120.8772 68.8177 -112.4079 174.5393 53.5657 -62.1427 -57.26 -178.2336 66.058 59.8867 -61.0869 -176.7953 68.3823 -169.3977 -55.9625 -57.8137 64.4063 177.8415 -175.0395 -52.8195 60.6157 -83.1305 154.9151 41.4923 49.3225 -72.6319 173.9454 166.148 44.1936 -69.2291 -168.5207 68.4677 -47.7079 60.0649 -62.9467 -179.1223 -55.472 -178.4836 65.3407 -173.6903 66.6503 -53.9805 -52.1515 -171.8109 67.5583 63.476 -56.1833 -176.8141 -178.9462 61.7048 -57.9814 59.7744 -59.5746 -179.2608 -54.3718 -173.7208 66.5931 -57.8364 64.2334 -176.9243 63.8046 -174.1256 -55.2833 178.5523 -59.3779 59.4644 56.6793 176.362 -63.6175 179.9275 -60.3899 59.6306 -64.8665 54.8162 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 0 192.12659999999994 AuxInfo=1/0/N:12,13,14,15,7,8,9,10,5,6,11,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:11.3,14.1/rA:39OOO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s2s3s4;s7;s8;s9;s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.614737 0.000000 2.721180 2.235203 0.000000 1.429581 2.435229 2.474116 0.000000 2.473856 2.998073 3.397619 1.559397 0.000000 2.345328 2.989643 3.585843 1.554586 2.625015 0.000000 2.958017 3.631367 3.381837 2.562589 1.542949 3.974052 0.000000 3.107719 4.374602 4.805007 2.582421 1.542221 3.037803 2.548855 0.000000 2.745385 3.647244 3.766426 2.566002 3.979164 1.543505 5.116997 4.446028 0.000000 3.741770 2.792649 4.270295 2.561909 3.123085 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0.48255 0.15978 0.51456 0.26271 0.51552 0.26160 0.51447 0.26827 0.51601 0.27409 0.51683 0.27350 0.50624 0.21355 0.51575 0.27645 0.51636 0.23794 0.51502 0.26294 0.51559 0.27321 0.51496 0.26540 0.51543 0.26302 0.46982 0.14976 0.5998 -0.1714 1.9601 2.0570 -91.4551 -96.9260 -94.8301 -0.0563 -1.7807 4.4081 2.9487 -2.5222 -0.4264 -0.0563 -1.7807 4.4081 -4.5940 4.8447 6.3497 -4.5908 12.3231 -3.5613 -3.3737 19.6642 15.4951 -9.4051 -2434.9996 -1337.5392 -743.5310 -0.2386 -16.2278 -28.3123 56.1053 -36.2815 1.8162 -618.2450 -528.2254 -304.3872 -1.8740 -22.4744 -4.8815 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 0 192.12659999999994 AuxInfo=1/0/N:12,13,14,15,7,8,9,10,5,6,11,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:11.3,14.1/rA:39OOO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s2s3s4;s7;s8;s9;s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.680534 0.000000 2.676052 2.313123 0.000000 1.473953 2.462355 2.468495 0.000000 2.488745 2.945493 3.528906 1.581260 0.000000 2.451267 3.122016 3.525804 1.582238 2.651623 0.000000 2.930569 3.482737 3.560007 2.571293 1.554904 4.004992 0.000000 3.147293 4.369436 4.918971 2.630256 1.556624 3.084837 2.586181 0.000000 2.926445 3.800508 3.615928 2.616191 4.036618 1.560021 5.182551 4.537073 0.000000 3.869968 3.105325 4.397223 2.641154 3.139241 1.552000 4.615378 3.501830 2.597878 0.000000 2.409708 1.389047 1.257844 1.537260 2.531887 2.588299 2.972016 3.945905 3.115469 3.262678 0.000000 4.404620 4.550501 4.991775 3.973263 2.595784 5.244143 1.544249 3.090124 6.566394 5.575606 4.361617 0.000000 3.088232 5.467234 5.418111 3.298545 2.639976 3.794374 3.152940 1.545852 4.956402 4.625836 4.709611 3.695401 0.000000 3.965025 3.590764 3.546163 3.446030 4.884086 2.658258 5.910495 5.686880 1.547634 3.115691 3.239035 7.298619 6.302907 0.000000 5.004988 4.574199 5.764655 4.001411 4.502576 2.576529 6.034303 4.472143 3.108681 1.545823 4.717179 6.922211 5.432836 3.621567 0.000000 3.409315 2.526038 3.834765 2.165955 1.109807 2.915699 2.159176 2.158897 4.351355 2.839161 2.681764 2.807711 3.546608 4.953930 4.247688 0.000000 2.552445 4.100326 4.342417 2.118350 2.814566 1.109883 4.189030 2.669680 2.137704 2.160054 3.467153 5.318266 3.096783 3.531480 2.751814 3.286163 0.000000 3.189829 2.935361 2.910062 2.743551 2.187021 4.261373 1.109308 3.535575 5.260744 4.825668 2.521434 2.164452 4.177822 5.715096 6.336737 2.488032 4.695193 0.000000 2.575940 4.205176 3.682047 2.811979 2.183364 4.262912 1.105304 2.872149 5.266204 5.171766 3.366044 2.185421 2.861351 6.131300 6.514660 3.075654 4.290734 1.771043 0.000000 4.152741 4.880025 5.681192 3.548058 2.160034 4.048999 2.828873 1.108220 5.557526 4.170880 4.677791 2.737301 2.174213 6.619794 5.098176 2.398932 3.692611 3.812004 3.281299 0.000000 3.526770 4.514278 5.285704 2.841950 2.190252 2.685035 3.535214 1.106819 4.144166 2.843862 4.213142 4.089847 2.174947 5.326821 3.540661 2.487234 2.126807 4.358254 3.870779 1.758351 0.000000 3.732391 4.779180 4.719974 3.507439 4.771754 2.166324 6.031906 4.970120 1.107452 2.917657 4.187317 7.345338 5.293607 2.163555 2.851688 5.074217 2.323218 6.229294 6.085745 5.981328 4.381279 0.000000 2.415949 4.211670 3.385746 2.688625 4.188881 2.169771 5.097591 4.699186 1.105644 3.524619 3.202250 6.565354 4.811604 2.185210 4.130047 4.735064 2.497853 5.174040 4.957960 5.779669 4.502292 1.763642 0.000000 4.290834 2.518404 4.112553 2.966417 3.571733 2.194654 4.874569 4.285583 2.876565 1.104802 3.031838 5.853732 5.479721 2.819056 2.183793 3.077121 3.085780 4.839122 5.529004 4.882962 3.789745 3.372586 3.831181 0.000000 4.115154 3.225447 4.764583 2.800015 2.687970 2.188370 4.170829 2.893381 3.545801 1.105814 3.529451 4.875841 4.240473 4.147408 2.166296 2.173548 2.524277 4.505679 4.858812 3.331717 2.259888 3.891228 4.341283 1.763559 0.000000 0.997352 3.654342 2.047020 2.015924 3.116308 3.094495 3.220127 4.024654 3.246321 4.469543 2.271020 4.744679 3.978390 3.973520 5.664675 3.938540 3.413194 3.168040 2.812056 4.962745 4.462142 4.168601 2.587217 4.683456 4.795580 0.000000 5.017344 5.150903 5.338867 4.756004 3.546618 6.148339 2.193176 4.130332 7.371319 6.557570 4.929189 1.105561 4.529550 8.028680 7.951565 3.780461 6.268701 2.458024 2.556723 3.800593 5.162208 8.212170 7.272747 6.752225 5.909334 5.184768 0.000000 4.683808 5.362847 5.765356 4.389190 2.929482 5.501355 2.207130 2.833482 6.880849 5.858015 5.082780 1.104628 3.190695 7.794861 7.059636 3.278246 5.351907 3.097650 2.527426 2.274055 3.857115 7.539525 6.862457 6.314351 5.093860 5.179582 1.781374 0.000000 5.005075 4.362081 5.293799 4.263182 2.825062 5.381168 2.202378 3.375101 6.776302 5.402138 4.515447 1.106931 4.332245 7.377860 6.731132 2.585934 5.558059 2.568823 3.112064 2.842039 4.193143 7.541852 6.944320 5.577833 4.587376 5.365795 1.786767 1.787231 0.000000 4.087914 6.408836 6.482826 4.265413 3.576690 4.487243 4.160098 2.188884 5.628746 5.166614 5.726783 4.461719 1.106309 7.046064 5.721197 4.341814 3.619488 5.218873 3.906468 2.511101 2.478040 5.780009 5.542554 6.122159 4.725404 5.007229 5.301376 3.755495 5.017428 0.000000 3.364196 5.774482 5.523471 3.749684 2.942997 4.582913 2.870479 2.206707 5.703704 5.463291 4.968140 3.217365 1.105369 6.971212 6.414522 3.895099 4.031083 3.914988 2.350476 2.531340 3.105126 6.162444 5.434936 6.208418 5.033686 4.079316 3.854994 2.634981 4.058739 1.783868 0.000000 2.425125 5.398136 5.010909 3.001269 2.910384 3.377777 3.503156 2.201116 4.266011 4.502509 4.442560 4.394254 1.101968 5.683374 5.253728 3.913544 2.627354 4.372366 3.037828 3.102008 2.573354 4.572174 3.959270 5.350831 4.384471 3.328827 5.164211 4.070961 5.075941 1.797049 1.776022 0.000000 4.728634 3.663705 4.235741 3.925150 5.163752 2.942215 6.317860 5.916712 2.212799 2.812772 3.710336 7.584764 6.733420 1.105286 3.094464 5.011180 3.838681 6.131931 6.697269 6.749832 5.422868 2.551881 3.117384 2.313628 3.860848 4.845913 8.376787 8.083243 7.508371 7.408054 7.472317 6.239530 0.000000 3.807815 2.949096 2.683781 3.271453 4.700567 2.998894 5.495185 5.760646 2.220581 3.506833 2.597086 6.901584 6.418136 1.103830 4.354802 4.746133 3.995907 5.113390 5.743213 6.647345 5.591163 3.105197 2.559241 3.011367 4.391479 3.592489 7.522229 7.526259 6.983847 7.281900 6.939613 5.850388 1.787962 0.000000 4.644447 4.608662 4.234683 4.383198 5.883712 3.584830 6.853846 6.626434 2.183396 4.122200 4.167905 8.288798 7.092698 1.105834 4.381358 6.028721 4.306171 6.642421 6.967861 7.604432 6.249638 2.461201 2.514670 3.867376 5.186278 4.553643 8.983624 8.769004 8.425812 7.802594 7.759717 6.361333 1.782054 1.774494 0.000000 5.043237 5.293951 6.284955 4.240431 4.604203 2.818842 6.152915 4.207150 3.438271 2.201883 5.246080 6.977171 4.970953 4.306586 1.107043 4.521954 2.534646 6.629030 6.522256 4.833978 3.163875 2.984241 4.303224 3.110173 2.551473 5.828680 8.039495 6.944049 6.877786 5.074240 6.027245 4.800892 3.971406 5.090267 4.987760 0.000000 5.952959 4.995378 6.504641 4.817200 5.106506 3.535173 6.620222 5.064255 4.133864 2.196461 5.400147 7.343684 6.175850 4.416706 1.105570 4.640570 3.753105 6.895695 7.225319 5.500758 4.116344 3.906434 5.185020 2.536979 2.480346 6.599512 8.385291 7.489337 6.995245 6.401063 7.139956 6.138852 3.685344 5.078435 5.176638 1.786654 0.000000 5.261386 4.909796 5.854797 4.407116 5.211219 2.883405 6.694313 5.306763 2.817616 2.209506 4.966044 7.726644 6.124794 3.090442 1.104952 5.040256 3.164182 6.899849 7.092736 6.041213 4.427834 2.350972 3.870475 2.547911 3.100940 5.809157 8.714249 7.920608 7.594952 6.454475 7.100735 5.770881 2.501922 3.998101 3.641590 1.785210 1.783637 0.000000 4.366118 0.996300 2.382867 3.319372 3.841549 3.999956 4.121138 5.317018 4.437793 3.979575 1.958128 5.132574 6.367485 3.932694 5.374536 3.426007 5.018197 3.356580 4.808777 5.790345 5.506493 5.445513 4.785025 3.235475 4.159123 4.138740 5.573862 6.045235 4.919070 7.342136 6.592529 6.268836 4.003177 3.092294 4.838486 6.170322 5.738818 5.599290 0.000000 0.7313908 0.4559032 0.3768568 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9083 LenP2D= 29937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.73D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -695.943181157412 -696.118315108549 -0.175133951137 -696.332059324182 -0.213744215633 -695.370818952435 0.961240371748 -696.309194681333 -0.938375728898 -696.424357470832 -0.115162789499 -696.424551602991 -0.000194132159 -696.424797044912 -0.000245441921 -696.424819483312 -0.000022438400 -696.424807307721 0.000012175592 -696.424807696741 -0.000000389020 -696.424807584198 0.000000112543 -696.424807869675 -0.000000285477 -696.424807885033 -0.000000015358 -696.424807885722 -0.000000000689 -696.424807885767 -0.000000000045 -696.424807885767 0.000000000000 -696.424807886 17 6.935615490546e+02 -3.994257545020e+03 1.419487533471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.35979129e-01 -6.74534945e-02 7.71172438e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005858189 0.002831338 -0.025392191 -0.005152494 -0.007028211 0.025932246 0.011323620 0.054600429 -0.040013274 -0.007260939 0.006469266 0.004545389 -0.002883270 -0.002633718 0.014569172 0.004684232 -0.005880080 0.002403096 -0.001799924 0.004932000 -0.003628809 -0.001977976 -0.006515512 0.007928745 -0.000909068 -0.007373442 -0.012869504 -0.001712467 0.001297386 0.006438336 -0.004897578 -0.042001566 0.025187589 0.006201203 0.000468674 -0.000031360 -0.002537112 -0.001491072 -0.010284175 -0.004135558 0.006804149 0.000524539 -0.003705232 -0.001977660 0.002422962 0.004168690 0.002094904 -0.008607336 -0.002619358 0.008688556 0.004217372 0.000045273 -0.000204989 0.001046470 0.000178692 0.000515979 0.001156943 -0.001528356 -0.000135029 -0.000048487 0.001973815 0.000770395 0.000461440 0.000460307 -0.000201628 0.001267765 -0.001873942 -0.002071291 0.005058874 0.004429127 -0.007329008 -0.000622349 -0.002543352 -0.001597743 -0.000979327 0.001224265 0.004852418 0.000834527 0.004824641 0.003569068 -0.000765836 0.002321588 -0.004531372 -0.000203530 -0.003430956 0.000942983 0.005656265 0.002539038 -0.007528570 -0.000117099 0.006107666 0.001823521 -0.001708304 0.000145129 -0.000933564 0.000503894 -0.003375292 0.001059524 0.002855831 0.001722177 0.003949465 -0.000696705 -0.005494409 0.000248948 -0.002734078 0.004431848 -0.005426821 -0.002632040 -0.002053719 -0.001563138 0.005885166 -0.004852783 -0.000163739 -0.003067213 0.002104289 0.000669149 -0.004495005 0.054600429 0.009441280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -696.441562373469 -696.441588026146 -0.000025652677 -696.441674916682 -0.000086890536 -696.441674741397 0.000000175285 -696.441675347862 -0.000000606465 -696.441675662750 -0.000000314887 -696.441675760442 -0.000000097692 -696.441675763436 -0.000000002994 -696.441675763535 -0.000000000099 -696.441675763536 0.000000000000 -696.441675764 10 6.928551357209e+02 -3.952602008522e+03 1.399065858339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 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 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 -18.829063 -18.784248 -18.752422 -10.048580 -9.974096 -9.905263 -9.904654 -9.887990 -9.887442 -9.887157 -9.885443 -9.881488 -9.880196 -9.878611 -9.867139 -1.037017 -0.958115 -0.922364 -0.748521 -0.721204 -0.670723 -0.667598 -0.664737 -0.611220 -0.601253 -0.555749 -0.550144 -0.547700 -0.498863 -0.490234 -0.467886 -0.438475 -0.433942 -0.419910 -0.405238 -0.399541 -0.386396 -0.372845 -0.371223 -0.358900 -0.354373 -0.352080 -0.348317 -0.345296 -0.319955 -0.317435 -0.313826 -0.310418 -0.308440 -0.301379 -0.295215 -0.291156 -0.281282 -0.278556 -0.272698 -0.268416 -0.265654 -0.263714 -0.246575 -0.213776 -0.066889 0.018924 0.054819 0.076999 0.081876 0.095548 0.100756 0.107163 0.117257 0.121856 0.124875 0.127573 0.135447 0.143779 0.147853 0.151697 0.154758 0.160096 0.165266 0.165360 0.169472 0.172382 0.173120 0.180675 0.187750 0.192349 0.193213 0.196892 0.200113 0.207717 0.215561 0.224532 0.232138 0.239900 0.246093 0.251433 0.254139 0.259513 0.273821 0.278084 0.287088 0.293792 0.309350 0.310154 0.321116 0.329355 0.330974 0.336361 0.345247 0.360520 0.367913 0.381227 0.382365 0.402719 0.415967 0.423372 0.437241 0.450785 0.454307 0.459667 0.475618 0.486924 0.502395 0.509755 0.519645 0.528596 0.543755 0.556453 0.561951 0.568821 0.589041 0.604142 0.621824 0.639400 0.660088 0.705702 0.716283 0.749709 0.783240 0.807109 0.831417 0.842744 0.871046 0.884511 0.898570 0.899370 0.930875 0.943472 0.954909 0.970017 0.979043 0.998725 1.002529 1.020641 1.042227 1.054365 1.084120 1.091850 1.093194 1.105842 1.116672 1.126150 1.139449 1.151200 1.153845 1.168173 1.182824 1.205992 1.219861 1.228526 1.244193 1.254790 1.270691 1.277522 1.329249 1.364195 1.390914 1.409800 1.424842 1.535709 1.680643 1.767509 1.825055 22.400990 22.526521 22.552686 22.588179 22.598746 22.624061 22.662048 22.678647 22.682493 22.694785 22.697817 22.711292 41.472381 41.546352 41.595598 29.115392 29.116728 29.117143 15.955362 15.959549 15.958025 15.958302 15.957732 15.957932 15.957585 15.957899 15.957411 15.957418 15.957387 15.957389 2.497835 2.743876 2.603895 1.457341 1.324978 1.554905 1.384862 1.378823 1.451390 1.597811 1.361846 1.634840 1.350604 1.471724 1.414506 1.579764 1.246033 2.081733 1.111720 1.065773 1.141393 1.473945 1.475942 1.139741 1.261149 1.099325 1.132878 1.062455 1.548466 1.094447 1.157493 1.250379 1.463123 1.300849 1.412230 1.744479 1.617787 1.237665 1.417928 1.255632 1.798673 1.357282 1.545216 2.075267 2.208310 2.324833 1.561284 1.746672 1.156216 1.024292 1.123361 1.046434 1.584907 1.526564 1.167705 1.573018 1.096920 1.571484 1.024050 1.074361 1.258326 1.049989 1.117742 0.964563 1.066443 1.461950 1.064258 1.166445 1.106002 1.521947 1.457981 1.300049 1.187617 1.338191 1.320640 1.474995 1.415007 1.392106 1.340893 1.255258 2.080351 1.395777 1.468981 1.695062 1.627007 1.496879 1.332807 1.377027 1.376054 1.387429 1.694175 1.680024 1.410565 1.733633 1.796187 1.948739 1.867828 2.202477 2.089483 2.489144 2.495189 1.979651 2.175757 2.588156 2.614493 2.466047 2.292940 2.219932 2.247882 1.878745 2.024858 1.900150 2.008527 2.015422 2.110595 1.860403 2.403499 2.147109 2.093640 2.043636 2.324820 2.482241 2.340200 2.848659 2.455885 2.832243 2.749806 2.765701 2.751761 2.905303 3.030303 2.848197 2.958285 2.873917 2.947824 2.889826 2.851071 2.952591 2.752764 2.891196 2.861169 2.747225 2.726572 2.629270 2.744657 2.703631 2.721608 2.899202 2.687250 2.732088 2.797319 2.709709 2.718792 2.817905 2.739612 2.774742 2.820868 2.749428 2.974784 2.854843 2.849843 2.806153 2.899437 2.816672 3.038017 4.931196 5.171455 5.257363 57.410989 57.408137 57.417779 57.402470 57.403479 57.403651 57.387361 57.389528 57.390224 57.386272 57.386364 57.380438 105.851391 105.839446 105.842685 6.928551357209D+02 PT4539.400S 2017-11-27T21:50:02.000+01:00 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.465356 -0.414828 -0.208218 0.183948 -0.005708 -0.081230 -0.469854 -0.435199 -0.443467 -0.372932 0.031954 -0.727475 -0.742286 -0.718921 -0.739788 0.215286 0.218007 0.236815 0.216113 0.201122 0.215441 0.194774 0.257804 0.217178 0.208150 0.357673 0.222729 0.222882 0.217255 0.209907 0.209669 0.280211 0.207798 0.245700 0.222045 0.211195 0.219639 0.221550 0.380415 0.00000 -9.90526 -9.90465 -9.88799 -9.88744 -9.88716 -9.88544 -9.88149 -9.88020 -9.87861 -9.86714 -1.03702 -0.95812 -0.92236 -0.74852 -0.72120 -0.67072 -0.66760 -0.66474 -0.61122 -0.60125 -0.55575 -0.55014 -0.54770 -0.49886 -0.49023 -0.46789 -0.43848 -0.43394 -0.41991 -0.40524 -0.39954 -0.38640 -0.37285 -0.37122 -0.35890 -0.35437 -0.35208 -0.34832 -0.34530 -0.31996 -0.31744 -0.31383 -0.31042 -0.30844 -0.30138 -0.29522 -0.29116 -0.28128 -0.27856 -0.27270 -0.26842 -0.26565 -0.26371 -0.24657 -0.21378 -0.06689 0.01892 0.05482 0.07700 0.08188 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22.66205 22.67865 22.68249 22.69479 22.69782 22.71129 41.47238 41.54635 41.59560 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 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 -18.82906 -18.78425 -18.75242 -10.04858 -9.97410 -9.90526 -9.90465 -9.88799 -9.88744 -9.88716 -9.88544 -9.88149 -9.88020 -9.87861 -9.86714 -1.03702 -0.95812 -0.92236 -0.74852 -0.72120 -0.67072 -0.66760 -0.66474 -0.61122 -0.60125 -0.55575 -0.55014 -0.54770 -0.49886 -0.49023 -0.46789 -0.43848 -0.43394 -0.41991 -0.40524 -0.39954 -0.38640 -0.37285 -0.37122 -0.35890 -0.35437 -0.35208 -0.34832 -0.34530 -0.31996 -0.31744 -0.31383 -0.31042 -0.30844 -0.30138 -0.29522 -0.29116 -0.28128 -0.27856 -0.27270 -0.26842 -0.26565 -0.26371 -0.24657 -0.21378 -0.06689 0.01892 0.05482 0.07700 0.08188 0.09555 0.10076 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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 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 O 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 H 1S|2S|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 1.13232 0.85943 0.93760 0.94246 1.32908 1.10264 1.01257 0.52324 0.32874 0.31571 1.13235 0.85934 0.95280 0.89499 1.24938 1.12769 1.07175 0.48504 0.33755 0.29085 1.13253 0.85914 0.97227 0.86928 1.04716 1.13078 1.19858 0.38564 0.27963 0.38008 1.17452 0.81375 0.73881 0.57469 0.90064 0.86524 0.72770 0.07143 -0.01588 -0.02528 1.17436 0.81404 0.72110 0.61261 0.83885 0.86376 0.89937 0.01547 -0.01130 0.08660 1.17437 0.81398 0.72102 0.62575 0.84904 0.87305 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0.27303 0.50817 0.22946 0.51267 0.26767 0.51559 0.24342 0.51071 0.27207 0.51060 0.27858 0.51092 0.27232 0.51270 0.26291 0.47076 0.14417 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.483798 -0.401752 -0.255083 0.174391 -0.014858 -0.006806 -0.447794 -0.445420 -0.462796 -0.435831 0.036673 -0.723261 -0.708720 -0.720833 -0.718392 0.226367 0.221521 0.213461 0.241972 0.208334 0.209160 0.203489 0.239989 0.235515 0.209637 0.363317 0.216545 0.224763 0.209682 0.198827 0.214421 0.262369 0.219655 0.240990 0.217223 0.210824 0.216765 0.224389 0.385068 0.00000 -2.17120677e-01 4.17950241e-02 8.73027160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5519 0.1062 2.2190 2.2891 -93.1863 -94.1968 -95.9482 -0.1027 0.3165 4.3376 1.2575 0.2470 -1.5045 -0.1027 0.3165 4.3376 -12.8893 8.8862 6.2956 -5.3769 7.7553 -0.8077 -9.8556 16.6536 20.3297 -6.3120 -2663.8739 -1339.0561 -703.2280 4.3206 -26.4553 -15.0355 88.4928 -30.4726 3.2555 -662.4543 -562.8791 -301.9443 3.1805 -25.4088 -3.0927 0 -696.4416758 7.649E-9 1.9E-5 0.9349035,0.1836252,-1.1185287,-0.0763278,0.2352864,3.2248951 C01 [X(C12H24O3)] -0.2171207 0.041795 0.8730272 @ 0.000040860 -0.000058674 -0.000035403 -0.000027278 0.000017566 -0.000003046 0.000009613 0.000006686 0.000049749 0.000014293 -0.000006563 0.000020165 -0.000026353 -0.000032317 -0.000011666 -0.000001790 0.000011602 0.000008378 -0.000005136 0.000013947 -0.000037981 -0.000014506 0.000022584 0.000031583 -0.000005511 0.000016799 -0.000033336 -0.000030129 0.000024605 -0.000012361 0.000058316 0.000031138 -0.000029356 0.000005490 0.000005906 0.000000184 -0.000003353 0.000014632 -0.000043988 -0.000024487 -0.000004650 0.000017315 0.000012219 -0.000019817 0.000008992 -0.000022726 -0.000022944 0.000019628 0.000014491 -0.000019801 0.000014464 0.000000480 0.000018655 0.000004096 -0.000009237 0.000002104 0.000015634 -0.000002979 0.000013701 0.000019414 -0.000017666 0.000000856 -0.000000269 0.000010881 0.000004031 -0.000002134 0.000002810 -0.000005891 -0.000008650 0.000006636 0.000007660 -0.000006507 0.000060455 -0.000010990 -0.000003730 -0.000019578 -0.000000280 -0.000002772 -0.000002353 0.000000072 0.000001539 0.000001715 0.000008011 0.000002257 -0.000000237 0.000011273 -0.000006055 0.000000950 0.000013624 0.000002693 -0.000000171 -0.000015939 0.000012588 -0.000011336 0.000004989 0.000009613 0.000008607 -0.000015903 0.000000361 -0.000040432 -0.000032634 -0.000021924 0.000009381 -0.000003970 0.000000185 -0.000004662 0.000001694 0.000006952 0.000012103 0.000007804 0.000000157 0.000005906 -0.000012799 0.000018276 -0.000005284 0.000003232 -0.000005044 192.12659999999994 AuxInfo=1/0/N:12,13,14,15,7,8,9,10,5,6,11,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:11.3,14.1/rA:39OOO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s2s3s4;s7;s8;s9;s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000219594 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:12,13,14,15,7,8,9,10,5,6,11,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:11.3,14.1/rA:39OOO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s2s3s4;s7;s8;s9;s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26959.inp" -scrdir="/scratch/" chk=000219594-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 000219594 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000080 0.000029 0.020203 0.005433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.038362e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1164.2393350523 198 456 198 60 60 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 39 39 39 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 0 192.12659999999994 AuxInfo=1/0/N:12,13,14,15,7,8,9,10,5,6,11,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:11.3,14.1/rA:39OOO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s2s3s4;s7;s8;s9;s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.680534 0.000000 2.676051 2.313123 0.000000 1.473953 2.462356 2.468495 0.000000 2.488745 2.945493 3.528905 1.581259 0.000000 2.451266 3.122016 3.525803 1.582238 2.651623 0.000000 2.930570 3.482737 3.560007 2.571293 1.554904 4.004992 0.000000 3.147294 4.369436 4.918971 2.630256 1.556625 3.084837 2.586181 0.000000 2.926445 3.800507 3.615927 2.616190 4.036618 1.560020 5.182551 4.537073 0.000000 3.869968 3.105325 4.397222 2.641154 3.139241 1.552000 4.615378 3.501830 2.597878 0.000000 2.409708 1.389047 1.257844 1.537260 2.531887 2.588299 2.972016 3.945906 3.115469 3.262678 0.000000 4.404620 4.550501 4.991775 3.973262 2.595784 5.244143 1.544248 3.090124 6.566393 5.575606 4.361616 0.000000 3.088232 5.467234 5.418111 3.298545 2.639976 3.794374 3.152941 1.545852 4.956402 4.625836 4.709612 3.695400 0.000000 3.965025 3.590764 3.546163 3.446031 4.884086 2.658258 5.910495 5.686880 1.547634 3.115691 3.239036 7.298619 6.302907 0.000000 5.004989 4.574199 5.764655 4.001412 4.502577 2.576530 6.034303 4.472144 3.108681 1.545823 4.717179 6.922212 5.432837 3.621567 0.000000 3.409315 2.526038 3.834765 2.165955 1.109807 2.915699 2.159176 2.158897 4.351354 2.839161 2.681764 2.807711 3.546608 4.953930 4.247688 0.000000 2.552445 4.100326 4.342417 2.118350 2.814567 1.109883 4.189030 2.669680 2.137703 2.160054 3.467153 5.318266 3.096783 3.531480 2.751814 3.286163 0.000000 3.189829 2.935361 2.910062 2.743551 2.187021 4.261373 1.109307 3.535575 5.260743 4.825668 2.521434 2.164452 4.177822 5.715097 6.336737 2.488032 4.695193 0.000000 2.575940 4.205176 3.682047 2.811979 2.183364 4.262912 1.105305 2.872150 5.266203 5.171766 3.366044 2.185421 2.861351 6.131299 6.514660 3.075654 4.290733 1.771043 0.000000 4.152742 4.880026 5.681192 3.548058 2.160034 4.048999 2.828873 1.108219 5.557526 4.170880 4.677791 2.737300 2.174213 6.619794 5.098177 2.398932 3.692611 3.812004 3.281299 0.000000 3.526771 4.514279 5.285704 2.841949 2.190252 2.685035 3.535214 1.106819 4.144165 2.843862 4.213142 4.089847 2.174947 5.326821 3.540661 2.487234 2.126807 4.358254 3.870779 1.758351 0.000000 3.732390 4.779180 4.719973 3.507440 4.771755 2.166324 6.031906 4.970120 1.107452 2.917657 4.187318 7.345338 5.293608 2.163555 2.851688 5.074218 2.323218 6.229294 6.085745 5.981329 4.381279 0.000000 2.415949 4.211670 3.385745 2.688626 4.188881 2.169771 5.097591 4.699187 1.105644 3.524620 3.202251 6.565353 4.811604 2.185211 4.130048 4.735064 2.497853 5.174040 4.957960 5.779670 4.502292 1.763643 0.000000 4.290834 2.518404 4.112553 2.966417 3.571733 2.194654 4.874569 4.285583 2.876564 1.104801 3.031838 5.853733 5.479721 2.819056 2.183792 3.077121 3.085780 4.839122 5.529004 4.882962 3.789744 3.372585 3.831181 0.000000 4.115154 3.225448 4.764583 2.800015 2.687971 2.188371 4.170829 2.893381 3.545800 1.105814 3.529451 4.875840 4.240473 4.147408 2.166296 2.173548 2.524277 4.505679 4.858812 3.331718 2.259888 3.891228 4.341284 1.763559 0.000000 0.997352 3.654342 2.047020 2.015925 3.116308 3.094495 3.220127 4.024654 3.246321 4.469544 2.271020 4.744678 3.978390 3.973521 5.664677 3.938540 3.413194 3.168040 2.812056 4.962746 4.462143 4.168602 2.587217 4.683457 4.795580 0.000000 5.017344 5.150903 5.338867 4.756003 3.546617 6.148339 2.193176 4.130332 7.371318 6.557570 4.929188 1.105561 4.529549 8.028680 7.951565 3.780461 6.268701 2.458023 2.556723 3.800593 5.162208 8.212170 7.272747 6.752225 5.909334 5.184768 0.000000 4.683808 5.362847 5.765355 4.389189 2.929482 5.501355 2.207130 2.833482 6.880848 5.858015 5.082780 1.104627 3.190695 7.794860 7.059636 3.278246 5.351907 3.097649 2.527426 2.274054 3.857115 7.539525 6.862457 6.314351 5.093860 5.179582 1.781374 0.000000 5.005076 4.362082 5.293800 4.263181 2.825062 5.381169 2.202378 3.375101 6.776301 5.402139 4.515447 1.106931 4.332245 7.377861 6.731133 2.585934 5.558060 2.568823 3.112064 2.842038 4.193143 7.541852 6.944321 5.577834 4.587376 5.365796 1.786767 1.787230 0.000000 4.087915 6.408837 6.482826 4.265413 3.576690 4.487244 4.160099 2.188884 5.628746 5.166614 5.726783 4.461719 1.106310 7.046064 5.721198 4.341814 3.619489 5.218873 3.906468 2.511101 2.478040 5.780010 5.542555 6.122160 4.725405 5.007229 5.301376 3.755495 5.017428 0.000000 3.364196 5.774482 5.523471 3.749684 2.942998 4.582913 2.870479 2.206707 5.703704 5.463291 4.968141 3.217365 1.105369 6.971212 6.414522 3.895100 4.031083 3.914988 2.350477 2.531340 3.105127 6.162444 5.434936 6.208418 5.033687 4.079316 3.854994 2.634982 4.058739 1.783869 0.000000 2.425125 5.398136 5.010908 3.001269 2.910384 3.377777 3.503157 2.201116 4.266010 4.502509 4.442560 4.394254 1.101968 5.683374 5.253728 3.913544 2.627354 4.372365 3.037828 3.102008 2.573354 4.572174 3.959269 5.350831 4.384471 3.328826 5.164211 4.070961 5.075942 1.797050 1.776022 0.000000 4.728635 3.663705 4.235740 3.925150 5.163752 2.942216 6.317860 5.916713 2.212800 2.812772 3.710336 7.584764 6.733421 1.105287 3.094465 5.011180 3.838681 6.131931 6.697269 6.749833 5.422868 2.551882 3.117385 2.313628 3.860849 4.845914 8.376787 8.083243 7.508372 7.408055 7.472317 6.239530 0.000000 3.807815 2.949095 2.683781 3.271453 4.700567 2.998893 5.495184 5.760646 2.220581 3.506833 2.597086 6.901584 6.418136 1.103830 4.354802 4.746133 3.995906 5.113390 5.743212 6.647345 5.591163 3.105197 2.559240 3.011366 4.391479 3.592489 7.522229 7.526259 6.983847 7.281900 6.939613 5.850387 1.787963 0.000000 4.644447 4.608661 4.234683 4.383199 5.883712 3.584830 6.853846 6.626435 2.183397 4.122200 4.167906 8.288798 7.092698 1.105834 4.381358 6.028721 4.306171 6.642421 6.967861 7.604433 6.249638 2.461201 2.514671 3.867376 5.186278 4.553643 8.983623 8.769004 8.425812 7.802595 7.759718 6.361333 1.782054 1.774494 0.000000 5.043236 5.293951 6.284954 4.240431 4.604203 2.818842 6.152915 4.207150 3.438270 2.201883 5.246080 6.977171 4.970953 4.306586 1.107043 4.521954 2.534645 6.629029 6.522255 4.833979 3.163875 2.984241 4.303224 3.110172 2.551473 5.828680 8.039494 6.944049 6.877786 5.074241 6.027245 4.800891 3.971406 5.090266 4.987760 0.000000 5.952959 4.995378 6.504640 4.817200 5.106506 3.535173 6.620222 5.064255 4.133863 2.196461 5.400147 7.343684 6.175851 4.416706 1.105570 4.640569 3.753104 6.895695 7.225319 5.500758 4.116344 3.906434 5.185020 2.536978 2.480346 6.599513 8.385290 7.489336 6.995246 6.401064 7.139956 6.138852 3.685343 5.078434 5.176638 1.786655 0.000000 5.261386 4.909795 5.854796 4.407116 5.211219 2.883405 6.694313 5.306763 2.817615 2.209506 4.966044 7.726644 6.124794 3.090442 1.104952 5.040255 3.164182 6.899849 7.092735 6.041214 4.427833 2.350972 3.870476 2.547910 3.100939 5.809157 8.714249 7.920607 7.594951 6.454476 7.100735 5.770880 2.501923 3.998101 3.641590 1.785210 1.783637 0.000000 4.366118 0.996299 2.382867 3.319372 3.841548 3.999956 4.121137 5.317018 4.437792 3.979574 1.958127 5.132573 6.367484 3.932694 5.374536 3.426006 5.018196 3.356580 4.808777 5.790345 5.506493 5.445513 4.785025 3.235475 4.159123 4.138740 5.573861 6.045234 4.919070 7.342137 6.592529 6.268835 4.003177 3.092294 4.838486 6.170321 5.738817 5.599289 0.000000 C12H24O3 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 0 192.12659999999994 AuxInfo=1/0/N:12,13,14,15,7,8,9,10,5,6,11,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:11.3,14.1/rA:39OOO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s2s3s4;s7;s8;s9;s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7313908 0.4559032 0.3768568 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= 9591 NPrTT= 47358 LenC2= 9083 LenP2D= 29937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.73D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -695.973379405154 -696.139491882989 -0.166112477835 -696.316990126753 -0.177498243765 -694.920365499198 1.396624627556 -696.268546002328 -1.348180503131 -696.440718644812 -0.172172642483 -696.441000259750 -0.000281614939 -696.441591964793 -0.000591705043 -696.441629292885 -0.000037328093 -696.441660457710 -0.000031164825 -696.441659692997 0.000000764713 -696.441660986120 -0.000001293123 -696.441661137716 -0.000000151597 -696.441661182802 -0.000000045085 -696.441661185074 -0.000000002272 -696.441661185123 -0.000000000049 -696.441661185125 -0.000000000003 -696.441661185 17 6.928551962128e+02 -3.952601982938e+03 1.399065790487e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 402653184 MDV= 208439682 LenX= 208439682 LenY= 208400037 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026008. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 1.42D+02 3.00D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 4.73D+01 1.51D+00. 117 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 6.17D-02 3.16D-02. 117 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 1.96D-05 3.05D-04. 47 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 1.26D-09 3.38D-06. 3 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 5.58D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 518 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.637 1.196 140.999 0.431 -1.274 126.216 206.161 3.520 235.658 4.382 -12.200 231.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2680.300S 2017-11-27T22:01:22.000+01:00 -18.82907 -18.78425 -18.75243 -10.04858 -9.97410 -9.90526 -9.90466 -9.88799 -9.88744 -9.88716 -9.88543 -9.88149 -9.88020 -9.87861 -9.86714 -1.03702 -0.95812 -0.92237 -0.74852 -0.72120 -0.67072 -0.66760 -0.66474 -0.61122 -0.60125 -0.55575 -0.55015 -0.54770 -0.49886 -0.49024 -0.46789 -0.43848 -0.43395 -0.41991 -0.40524 -0.39954 -0.38640 -0.37285 -0.37122 -0.35890 -0.35437 -0.35208 -0.34832 -0.34530 -0.31995 -0.31743 -0.31383 -0.31042 -0.30844 -0.30138 -0.29522 -0.29116 -0.28128 -0.27856 -0.27270 -0.26842 -0.26565 -0.26372 -0.24658 -0.21378 -0.06689 0.01892 0.05481 0.07700 0.08188 0.09555 0.10076 0.10716 0.11726 0.12186 0.12488 0.12758 0.13544 0.14378 0.14786 0.15170 0.15476 0.16010 0.16527 0.16536 0.16947 0.17238 0.17312 0.18068 0.18775 0.19235 0.19322 0.19689 0.20011 0.20772 0.21556 0.22453 0.23214 0.23990 0.24609 0.25143 0.25414 0.25951 0.27382 0.27808 0.28709 0.29379 0.30935 0.31016 0.32112 0.32935 0.33098 0.33637 0.34525 0.36052 0.36791 0.38123 0.38236 0.40272 0.41597 0.42337 0.43724 0.45078 0.45430 0.45967 0.47562 0.48692 0.50239 0.50976 0.51965 0.52860 0.54374 0.55646 0.56195 0.56882 0.58904 0.60414 0.62183 0.63940 0.66009 0.70570 0.71629 0.74971 0.78324 0.80712 0.83142 0.84274 0.87104 0.88451 0.89857 0.89937 0.93087 0.94347 0.95491 0.97001 0.97906 0.99872 1.00252 1.02064 1.04223 1.05436 1.08413 1.09185 1.09319 1.10584 1.11667 1.12615 1.13945 1.15120 1.15385 1.16817 1.18282 1.20599 1.21986 1.22852 1.24419 1.25479 1.27069 1.27752 1.32924 1.36419 1.39092 1.40980 1.42484 1.53572 1.68064 1.76750 1.82505 22.40099 22.52652 22.55269 22.58818 22.59874 22.62406 22.66205 22.67865 22.68249 22.69479 22.69782 22.71130 41.47237 41.54635 41.59559 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.483770 -0.401729 -0.255061 0.174124 -0.014661 -0.006372 -0.447884 -0.445483 -0.462901 -0.435916 0.036579 -0.723253 -0.708729 -0.720739 -0.718370 0.226345 0.221476 0.213481 0.241993 0.208345 0.209161 0.203470 0.239982 0.235504 0.209631 0.363317 0.216546 0.224773 0.209682 0.198831 0.214423 0.262383 0.219620 0.240971 0.217204 0.210811 0.216761 0.224379 0.385076 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 O O O C C C C C C C C C C C C -0.120453 -0.016653 -0.255061 0.174124 0.211684 0.215104 0.007590 -0.027977 -0.019449 0.009219 0.036579 -0.072252 -0.033092 -0.042944 -0.066419 0.00000 -1.96340996e-01 -2.40463639e-02 -8.78653105e-01 1.49637393e+02 1.19595752e+00 1.40999048e+02 4.31294910e-01 -1.27377606e+00 1.26216197e+02 -18.1597 -6.7097 -0.0009 -0.0001 0.0007 9.5864 49.3702 64.5364 74.8767 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.0946 64.2380 74.8204 91.3530 98.2919 115.8743 123.3618 134.6327 152.1779 175.6366 209.6363 223.1198 224.6213 227.5816 244.9972 273.1212 279.1515 302.5080 305.1099 322.3890 335.2566 359.2158 380.8890 407.7342 472.6085 496.2110 534.1853 550.9305 603.3835 639.1604 686.8358 698.9221 765.7152 770.8679 784.9147 794.2263 832.9009 855.8342 912.4930 914.5269 945.4427 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