Gaussian 09 GINC-KIMIK2030 CBGUSER 000093650 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.1806999999999 0 1 AuxInfo=1/0/N:11,12,10,19,8,9,14,16,13,5,6,4,18,7,15,17,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.1/rA:45OO1CCCCC3CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s3;s4;s6;s6;s7;s7;s13;s14;s1s15s16;s2s15;s18;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24595.inp" -scrdir="/scratch/" chk=000093650.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093650 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 18 19 19 19 17 42 18 5 7 8 9 5 6 10 20 21 22 11 12 23 13 14 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 15 39 16 40 17 18 17 41 19 43 44 45 1.363 0.9726 1.2463 1.5696 1.54 1.5533 1.547 1.5558 1.5627 1.5308 1.0978 1.0994 1.0968 1.5337 1.5316 1.0986 1.3712 1.3711 1.0968 1.0953 1.0969 1.0954 1.0966 1.0971 1.0937 1.0884 1.093 1.0943 1.0961 1.0948 1.0958 1.0945 1.0936 1.3949 1.0828 1.3949 1.0822 1.3949 1.4563 1.395 1.0869 1.5239 1.0931 1.0931 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 17 5 5 5 7 7 8 5 5 5 6 6 10 3 3 3 4 4 21 4 4 4 11 11 12 3 3 13 3 3 3 24 24 25 3 3 3 27 27 28 4 4 4 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 7 7 15 7 7 16 13 13 17 14 14 17 1 1 15 2 2 15 18 18 18 43 43 44 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 42 7 8 9 8 9 9 6 10 20 10 20 20 4 21 22 21 22 22 11 12 23 12 23 23 13 14 14 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 39 39 16 40 40 17 18 18 17 41 41 15 16 16 15 19 19 43 44 45 44 45 45 109.0699 113.1084 107.4339 108.9979 106.7819 113.8606 106.2084 110.1437 112.8239 107.6954 112.4823 106.3154 107.0015 118.7824 107.9845 107.92 107.8318 108.1986 105.3449 111.8496 114.0454 107.1018 109.5155 106.7112 107.221 118.2599 118.2118 123.5283 110.8254 112.9354 111.2819 106.5633 107.4045 107.5457 112.2475 112.0089 110.6668 108.417 106.5937 106.601 111.6735 111.8521 112.1141 103.6169 106.6057 110.5392 112.3843 110.0217 111.1514 106.8969 108.7457 107.4303 110.4765 111.6679 111.7229 107.6194 106.7233 108.4161 118.2398 120.5296 121.2286 118.2347 124.8388 116.9262 119.9985 119.1467 120.8549 120.0006 119.2449 120.7545 120.8805 119.1213 119.9982 121.3792 118.4127 120.2081 110.3426 110.3223 108.9951 111.3774 107.8558 107.8525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 42 42 7 7 7 8 8 8 9 9 9 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 6 6 6 10 10 10 20 20 20 5 5 5 10 10 10 20 20 20 5 5 5 6 6 6 20 20 20 4 4 4 12 12 12 23 23 23 4 4 4 11 11 11 23 23 23 3 3 14 14 3 3 13 13 7 7 39 39 7 7 40 40 13 13 18 18 13 13 17 17 14 14 41 41 2 2 2 15 15 15 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 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 18 18 18 18 17 17 17 17 19 19 19 19 19 19 15 16 4 21 22 4 21 22 4 21 22 13 14 13 14 13 14 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 21 22 3 21 22 3 21 22 11 12 23 11 12 23 11 12 23 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 15 39 15 39 16 40 16 40 17 18 17 18 17 41 17 41 1 16 1 16 2 19 2 19 1 15 1 15 43 44 45 43 44 45 -179.9962 0.0311 59.7627 -177.1668 -63.7521 177.3455 -59.584 53.8308 -67.9749 55.0955 168.5103 57.998 -122.0398 -59.9659 119.9963 -176.8499 3.1123 63.05 -56.431 -177.5037 -175.3241 65.1949 -55.8778 -53.4767 -172.9578 65.9695 64.8646 -172.892 -54.0873 -62.4475 59.796 178.6007 -179.6641 -57.4206 61.3841 173.8707 50.7245 -62.7521 -59.5249 177.3289 63.8523 58.332 -64.8142 -178.2908 -176.2039 58.8347 -59.6202 57.0005 -67.9609 173.5842 -59.7987 175.2399 56.785 -168.8493 75.5356 -49.283 -43.5019 -159.1171 76.0643 72.8871 -42.728 -167.5466 -75.2716 165.74 46.8696 52.164 -66.8244 174.3052 167.9087 48.9202 -69.9502 176.624 56.8861 -64.7291 50.4306 -69.3073 169.0776 -64.9891 175.273 53.6578 179.9714 -0.5324 0.0114 179.5075 -179.9663 0.2325 -0.0062 -179.8075 -0.0092 179.9993 -179.5016 0.5069 -0.0011 -179.949 179.8159 -0.132 -179.9701 0.0024 0.0212 179.9937 179.9659 -0.0046 -0.0255 -179.996 179.9758 0.0028 -0.0771 179.9499 -118.2931 118.2114 -0.0329 61.6782 -61.8173 179.9384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 270 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12680 LenP2D= 40553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.47D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00179 0.00237 0.00257 0.00326 0.00336 0.00433 0.00440 0.00529 0.00752 0.01000 0.01643 0.01904 0.02117 0.02156 0.02163 0.02177 0.02221 0.02301 0.02362 0.02408 0.03173 0.03326 0.03367 0.03613 0.04563 0.04672 0.04735 0.05004 0.05159 0.05245 0.05288 0.05358 0.05415 0.05422 0.05454 0.05502 0.05513 0.05556 0.05583 0.05585 0.05965 0.06152 0.06935 0.07334 0.09537 0.13091 0.14866 0.15432 0.15583 0.15800 0.15953 0.15960 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16029 0.16050 0.16061 0.16083 0.16107 0.16284 0.16403 0.16495 0.17480 0.17823 0.18020 0.19292 0.21816 0.22604 0.24601 0.24752 0.25011 0.25016 0.25832 0.26859 0.27156 0.27279 0.27562 0.28062 0.28909 0.29221 0.29643 0.30001 0.30578 0.32511 0.33454 0.33883 0.33911 0.33998 0.34031 0.34050 0.34086 0.34125 0.34131 0.34162 0.34216 0.34250 0.34277 0.34286 0.34340 0.34375 0.34396 0.34467 0.34479 0.34754 0.34912 0.35155 0.35404 0.35725 0.36473 0.38369 0.40792 0.43307 0.44895 0.46835 0.47848 0.50466 0.51547 0.52395 0.53836 0.84807 RFO step: Lambda=-1.07151315D-07. 1 2 0.00099615 0.00000059 0.00000041 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.63821 1.87572 2.38935 2.97209 2.92677 2.95512 2.92929 2.93947 2.96776 2.92503 2.10025 2.09976 2.09446 2.92588 2.92714 2.10221 2.67291 2.68004 2.09079 2.08904 2.08872 2.08777 2.08988 2.08907 2.08839 2.08440 2.08931 2.08980 2.09031 2.09122 2.09010 2.08946 2.08839 2.68868 2.06707 2.65982 2.06688 2.70882 2.83995 2.67585 2.07640 2.90152 2.09006 2.08999 2.07979 1.91684 1.96563 1.86818 1.91658 1.87425 1.95806 1.87622 1.92118 1.97438 1.87806 1.96812 1.83543 1.87853 2.07911 1.85388 1.89423 1.87488 1.90140 1.84672 1.95206 1.98696 1.85164 1.92448 1.86753 1.87404 2.10072 2.14487 2.03646 1.92762 1.94498 1.93391 1.88248 1.89139 1.88152 1.96557 1.94225 1.91312 1.88651 1.87803 1.87504 1.94214 1.94361 1.94510 1.87765 1.88493 1.86696 1.94793 1.93286 1.94242 1.87249 1.88255 1.88263 1.92623 1.94147 1.95750 1.87444 1.87545 1.88547 2.16725 2.06578 2.05016 2.11558 2.10095 2.06665 2.04560 2.09422 2.14337 2.11411 2.08711 2.08196 2.09244 2.10343 2.08732 2.14513 2.07819 2.05986 1.94850 1.94916 1.88333 1.88148 1.89939 1.90110 -3.13878 0.00302 1.31821 -2.84846 -0.86969 -2.90908 -0.79257 1.18621 -0.87746 1.23906 -3.06535 0.92696 -2.26755 -1.12535 1.96333 3.10002 -0.09450 1.10150 -0.99057 -3.08566 -3.06692 1.12419 -0.97089 -0.95668 -3.04875 1.13935 1.20567 -2.95602 -0.88443 -0.99431 1.12719 -3.08441 -3.05096 -0.92946 1.14212 2.90244 0.79651 -1.19628 -1.16139 3.01586 1.02307 0.91125 -1.19468 3.09571 -2.88195 1.20537 -0.85165 1.17839 -1.01747 -3.07449 -0.86371 -3.05958 1.16659 -3.07354 1.11482 -0.96845 -0.87912 -2.97395 1.22597 1.13728 -0.95755 -3.04081 -1.18434 3.01392 0.91985 1.04538 -1.03954 -3.13361 3.07821 0.99328 -1.10079 -3.07452 1.12987 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0.00000 -0.00008 0.00005 -0.00003 -0.00001 0.00000 -0.00003 0.00007 -0.00001 0.00001 -0.00004 0.00000 -0.00003 -0.00001 0.00006 0.00001 -0.00003 0.00008 0.00004 -0.00001 -0.00018 0.00009 -0.00003 -0.00003 -0.00003 0.00004 -0.00002 0.00005 -0.00002 0.00005 0.00001 -0.00008 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00003 0.00004 -0.00007 0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00005 0.00004 0.00001 -0.00005 0.00010 0.00002 -0.00001 -0.00013 0.00007 0.00035 0.00010 -0.00008 -0.00002 0.00002 -0.00011 -0.00004 -0.00001 -0.00012 -0.00005 -0.00001 -0.00056 -0.00034 -0.00049 -0.00027 -0.00058 -0.00036 -0.00026 -0.00022 -0.00020 -0.00036 -0.00032 -0.00030 -0.00023 -0.00020 -0.00018 0.00058 0.00063 0.00058 0.00064 0.00069 0.00064 0.00054 0.00059 0.00053 -0.00032 -0.00027 -0.00033 -0.00022 -0.00017 -0.00023 -0.00043 -0.00038 -0.00044 0.00042 0.00032 0.00043 0.00048 0.00038 0.00049 0.00058 0.00049 0.00060 0.00058 0.00073 0.00075 0.00074 0.00089 0.00091 0.00069 0.00084 0.00085 -0.00041 -0.00035 -0.00033 -0.00035 -0.00029 -0.00028 -0.00042 -0.00035 -0.00034 -0.00026 -0.00030 -0.00027 -0.00035 -0.00039 -0.00036 -0.00033 -0.00037 -0.00034 0.00019 0.00036 -0.00002 0.00016 -0.00018 -0.00019 0.00004 0.00002 0.00004 -0.00001 -0.00013 -0.00019 -0.00007 0.00005 -0.00006 0.00006 -0.00032 -0.00008 -0.00026 -0.00002 -0.00236 -0.00153 -0.00242 -0.00159 0.00034 0.00009 0.00022 -0.00003 0.00178 0.00176 0.00160 0.00098 0.00096 0.00081 2.63824 1.87570 2.38936 2.97211 2.92680 2.95513 2.92930 2.93941 2.96782 2.92518 2.10019 2.09971 2.09447 2.92582 2.92720 2.10221 2.67296 2.68004 2.09080 2.08906 2.08872 2.08777 2.08990 2.08906 2.08839 2.08446 2.08930 2.08979 2.09031 2.09121 2.09010 2.08945 2.08839 2.68868 2.06706 2.65987 2.06687 2.70884 2.83995 2.67586 2.07641 2.90152 2.09009 2.08998 2.07979 1.91677 1.96555 1.86814 1.91656 1.87429 1.95813 1.87624 1.92138 1.97417 1.87812 1.96819 1.83540 1.87842 2.07893 1.85383 1.89437 1.87506 1.90134 1.84672 1.95211 1.98694 1.85162 1.92453 1.86753 1.87397 2.10077 2.14484 2.03646 1.92762 1.94495 1.93399 1.88247 1.89139 1.88148 1.96556 1.94222 1.91311 1.88657 1.87804 1.87502 1.94222 1.94365 1.94509 1.87747 1.88503 1.86693 1.94790 1.93283 1.94246 1.87247 1.88261 1.88261 1.92628 1.94148 1.95742 1.87444 1.87545 1.88549 2.16723 2.06577 2.05018 2.11559 2.10098 2.06662 2.04563 2.09425 2.14330 2.11412 2.08708 2.08199 2.09244 2.10344 2.08730 2.14509 2.07823 2.05987 1.94845 1.94927 1.88335 1.88147 1.89926 1.90116 -3.13843 0.00312 1.31813 -2.84848 -0.86967 -2.90919 -0.79261 1.18620 -0.87757 1.23901 -3.06537 0.92640 -2.26789 -1.12584 1.96306 3.09943 -0.09486 1.10124 -0.99080 -3.08586 -3.06728 1.12387 -0.97119 -0.95691 -3.04895 1.13917 1.20625 -2.95539 -0.88386 -0.99367 1.12788 -3.08377 -3.05043 -0.92887 1.14266 2.90212 0.79624 -1.19661 -1.16161 3.01569 1.02284 0.91082 -1.19506 3.09527 -2.88154 1.20569 -0.85122 1.17887 -1.01709 -3.07400 -0.86313 -3.05909 1.16719 -3.07296 1.11555 -0.96770 -0.87838 -2.97306 1.22688 1.13797 -0.95671 -3.03996 -1.18474 3.01358 0.91952 1.04503 -1.03983 -3.13389 3.07779 0.99293 -1.10113 -3.07477 1.12957 -0.98429 0.99797 -1.08087 3.08845 -1.03078 -3.10961 1.05971 3.10161 -0.03918 0.00954 -3.13125 -3.09947 0.04338 -0.00876 3.13409 -0.00397 3.13863 3.13683 -0.00376 0.00278 -3.13860 -3.14005 0.00176 3.13899 -0.00256 -0.00364 3.13800 3.11499 -0.02656 -0.02554 3.11610 -3.13842 0.00312 0.00295 -3.13869 -2.07355 2.10172 0.01267 1.06800 -1.03992 -3.12897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000015 0.005046 0.000996 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.850697e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 18 19 19 19 17 42 18 5 7 8 9 5 6 10 20 21 22 11 12 23 13 14 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 15 39 16 40 17 18 17 41 19 43 44 45 1.3961 0.9926 1.2644 1.5728 1.5488 1.5638 1.5501 1.5555 1.5705 1.5479 1.1114 1.1111 1.1083 1.5483 1.549 1.1124 1.4144 1.4182 1.1064 1.1055 1.1053 1.1048 1.1059 1.1055 1.1051 1.103 1.1056 1.1059 1.1061 1.1066 1.106 1.1057 1.1051 1.4228 1.0938 1.4075 1.0937 1.4334 1.5028 1.416 1.0988 1.5354 1.106 1.106 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 17 5 5 5 7 7 8 5 5 5 6 6 10 3 3 3 4 4 21 4 4 4 11 11 12 3 3 13 3 3 3 24 24 25 3 3 3 27 27 28 4 4 4 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 7 7 15 7 7 16 13 13 17 14 14 17 1 1 15 2 2 15 18 18 18 43 43 44 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 42 7 8 9 8 9 9 6 10 20 10 20 20 4 21 22 21 22 22 11 12 23 12 23 23 13 14 14 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 39 39 16 40 40 17 18 18 17 41 41 15 16 16 15 19 19 43 44 45 44 45 45 109.8271 112.6221 107.0386 109.8117 107.3866 112.1884 107.4993 110.0757 113.1238 107.6046 112.7649 105.1622 107.6318 119.1241 106.2194 108.5317 107.4226 108.9421 105.8092 111.8447 113.8443 106.0909 110.2647 107.0018 107.3747 120.3622 122.892 116.6807 110.4442 111.4392 110.8052 107.8583 108.3684 107.8032 112.6186 111.2827 109.6138 108.0893 107.6033 107.4321 111.2767 111.3609 111.4463 107.5816 107.9986 106.9689 111.6079 110.7445 111.2925 107.2858 107.8624 107.8667 110.3647 111.2381 112.1564 107.3973 107.4551 108.0294 124.174 118.3603 117.4657 121.214 120.3756 118.4104 117.2044 119.9898 122.8058 121.1297 119.5828 119.2876 119.8877 120.5175 119.5948 122.907 119.0716 118.0213 111.6406 111.6788 107.9068 107.801 108.8273 108.9248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 42 42 7 7 7 8 8 8 9 9 9 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 6 6 6 10 10 10 20 20 20 5 5 5 10 10 10 20 20 20 5 5 5 6 6 6 20 20 20 4 4 4 12 12 12 23 23 23 4 4 4 11 11 11 23 23 23 3 3 14 14 3 3 13 13 7 7 39 39 7 7 40 40 13 13 18 18 13 13 17 17 14 14 41 41 2 2 2 15 15 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 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 18 18 18 18 17 17 17 17 19 19 19 19 19 15 16 4 21 22 4 21 22 4 21 22 13 14 13 14 13 14 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 21 22 3 21 22 3 21 22 11 12 23 11 12 23 11 12 23 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 15 39 15 39 16 40 16 40 17 18 17 18 17 41 17 41 1 16 1 16 2 19 2 19 1 15 1 15 43 44 45 43 44 -179.8387 0.173 75.5279 -163.2049 -49.8294 -166.678 -45.4108 67.9647 -50.2745 70.9927 -175.6319 53.111 -129.9211 -64.4777 112.4903 177.6178 -5.4142 63.1115 -56.7556 -176.7951 -175.7215 64.4114 -55.6281 -54.8135 -174.6807 65.2799 69.0796 -169.3674 -50.6743 -56.9696 64.5834 -176.7236 -174.8072 -53.2542 65.4389 166.2975 45.6366 -68.542 -66.5428 172.7963 58.6176 52.2107 -68.4502 177.3712 -165.1238 69.0625 -48.7961 67.5168 -58.2968 -176.1555 -49.4871 -175.3008 66.8405 -176.101 63.8743 -55.4881 -50.3701 -170.3948 70.2428 65.1612 -54.8635 -174.2258 -67.8576 172.6851 52.7034 59.8961 -59.5611 -179.5428 176.3683 56.911 -63.0706 -176.1569 64.7368 -56.3803 57.1992 -61.907 176.9759 -59.0401 -178.1463 60.7366 177.6984 -2.2656 0.5477 -179.4164 -177.5762 2.4965 -0.504 179.5687 -0.2298 179.8312 179.7345 -0.2045 0.1634 -179.8312 -179.9079 0.0975 179.8694 -0.1421 -0.1934 179.795 178.6106 -1.434 -1.3248 178.6305 -179.8381 0.1736 0.1566 -179.8318 -118.9077 120.319 0.6342 61.1352 -59.6381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:11,12,10,19,8,9,14,16,13,5,6,4,18,7,15,17,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.1/rA:45OO1CCCCC3CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s3;s4;s6;s6;s7;s7;s13;s14;s1s15s16;s2s15;s18;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.551635 0.000000 5.643927 6.088344 0.000000 6.500647 6.783273 2.689910 0.000000 6.427401 6.518703 1.569551 1.555828 0.000000 7.788842 7.756822 4.022300 1.562693 2.556786 0.000000 4.103956 4.730652 1.539988 3.234917 2.594674 4.688189 0.000000 6.273413 6.378291 1.553297 3.980415 2.517357 5.055357 2.483065 0.000000 6.422394 7.316651 1.547030 3.235475 2.537259 4.559446 2.586947 2.479423 0.000000 5.332918 5.688916 3.217955 1.530758 2.571276 2.571906 2.993631 4.586900 3.948801 0.000000 8.326541 8.456509 5.243020 2.564827 3.928700 1.533730 5.707190 6.443181 5.581518 3.037442 0.000000 7.931900 7.399161 4.578589 2.595852 3.063941 1.531643 5.104246 5.309597 5.489277 3.187009 2.503550 0.000000 3.667180 3.600347 2.500265 3.747561 3.092566 4.971106 1.371194 2.971488 3.846680 3.244098 6.020754 4.983009 0.000000 3.653500 5.018092 2.499581 3.920228 3.641139 5.467900 1.371123 3.524197 2.822421 3.462472 6.240471 6.109893 2.416001 0.000000 2.398953 2.358804 3.781961 4.782923 4.397343 5.989573 2.373999 4.258164 4.959153 3.894840 6.838417 5.945711 1.394884 2.789860 0.000000 2.377856 4.216922 3.781510 4.919451 4.799064 6.407973 2.373923 4.660693 4.214520 4.078589 7.032730 6.917598 2.789747 1.394941 2.416069 0.000000 1.362968 2.823761 4.281083 5.287258 5.105923 6.637061 2.741095 4.957649 5.106473 4.269119 7.305436 6.845678 2.415998 2.416141 1.394892 1.394970 0.000000 2.842452 1.246251 4.958013 5.731794 5.342654 6.708520 3.705211 5.210967 6.273194 4.790037 7.541595 6.348521 2.458701 4.246043 1.456289 3.755570 2.479947 0.000000 4.365548 2.383823 5.170965 5.818557 5.266518 6.527821 4.275105 5.163788 6.651571 5.118783 7.496493 5.856646 2.904065 5.172228 2.583818 4.999459 3.867361 1.523873 0.000000 6.863065 7.491429 2.910801 1.097792 2.159641 2.147327 3.563496 4.307349 2.890953 2.128635 2.755080 3.497081 4.384606 3.936248 5.381333 5.022808 5.653411 6.485012 6.730394 0.000000 7.478710 7.544842 2.176605 2.162575 1.099358 2.685454 3.517854 2.712583 2.702456 3.495328 4.113975 3.252998 4.079991 4.505490 5.428652 5.755340 6.140803 6.344317 6.145357 2.492646 0.000000 6.350128 6.015988 2.173871 2.165488 1.096766 2.788344 2.845183 2.662331 3.468657 2.826895 4.225001 2.700559 2.828613 4.097482 4.118241 5.074324 5.082719 4.803288 4.466833 3.056103 1.746320 0.000000 8.609004 8.618632 4.203447 2.158403 2.747492 1.098621 5.170562 5.075735 4.519442 3.487322 2.127986 2.132898 5.591384 5.967247 6.736769 7.051927 7.390376 7.513980 7.271706 2.411420 2.418777 3.120165 0.000000 7.353944 7.439629 2.197049 4.272275 2.779688 5.140789 3.455359 1.096784 2.661940 5.175913 6.570551 5.445882 4.012483 4.419008 5.333396 5.645591 6.027579 6.252996 6.083095 4.494898 2.517302 3.027743 4.925374 0.000000 6.224679 5.893702 2.222271 4.237131 2.755688 5.142727 2.796967 1.095326 3.466462 4.716327 6.585650 5.074300 2.750354 4.033552 4.010134 4.978580 4.969126 4.691625 4.379926 4.802047 3.041070 2.438913 5.255369 1.757161 0.000000 6.072208 6.374230 2.202878 4.852852 3.494221 6.050430 2.696092 1.096879 2.773935 5.292209 7.378756 6.352965 3.236970 3.442439 4.309054 4.465415 4.826905 5.304829 5.434186 5.071866 3.738312 3.678652 6.096173 1.767987 1.768409 0.000000 6.384317 7.499849 2.208262 2.970568 2.840140 4.329598 2.893293 3.466223 1.095407 3.560975 5.087391 5.468753 4.198617 2.795629 5.166875 4.108980 5.130745 6.531175 7.040619 2.335051 3.111974 3.866129 4.372551 3.697535 4.364136 3.784468 0.000000 6.347354 7.440460 2.206206 4.271170 3.510858 5.642023 2.870130 2.710134 1.096601 4.799825 6.640632 6.525297 4.152062 2.798166 5.117913 4.096672 5.095564 6.471616 6.974320 3.918718 3.693560 4.327223 5.613006 2.950636 3.764411 2.551392 1.778049 0.000000 7.484136 8.231136 2.189709 3.513020 2.729074 4.558430 3.530810 2.723652 1.097059 4.556592 5.637407 5.517042 4.673620 3.912857 5.890162 5.306764 6.152549 7.130904 7.340077 3.107355 2.431887 3.680573 4.255075 2.442756 3.711157 3.151859 1.757794 1.758834 0.000000 5.834838 6.230080 4.271714 2.185381 3.520159 2.720506 4.028712 5.664434 4.843393 1.093663 2.593217 3.378243 4.232130 4.314570 4.689651 4.764260 4.938292 5.466371 5.819368 2.568099 4.321130 3.762184 3.716253 6.204885 5.788979 6.374948 4.289940 5.704985 5.397883 0.000000 4.643917 5.457337 3.074799 2.183586 2.966748 3.499901 2.538085 4.536676 3.599647 1.088384 3.892623 4.241835 3.050036 2.608573 3.532759 3.159528 3.580574 4.647014 5.274475 2.378641 3.929047 3.395105 4.289883 5.226651 4.819126 5.046752 3.098136 4.281094 4.399933 1.714979 0.000000 4.965841 4.878071 3.415561 2.190358 2.769128 2.976012 2.978604 4.544008 4.487490 1.093031 3.605968 3.044440 2.744187 3.690989 3.302755 4.123301 3.955236 3.949889 4.129617 3.053818 3.771642 2.592480 3.946916 5.234086 4.423534 5.255782 4.316371 5.277036 5.115875 1.753303 1.792781 0.000000 7.901383 7.950588 5.611505 2.965209 4.376630 2.197261 5.795979 6.852341 6.108563 2.877018 1.094253 2.716218 5.937656 6.282648 6.563026 6.876813 7.006509 7.142320 7.142174 3.320184 4.780640 4.517427 3.057659 7.129602 6.899347 7.749861 5.587992 7.123678 6.327545 2.150345 3.754353 3.284424 0.000000 9.378421 9.378729 6.115487 3.501806 4.705826 2.169054 6.697292 7.202650 6.428024 4.098280 1.096064 2.798941 6.969752 7.292363 7.825691 8.114441 8.359152 8.452345 8.278397 3.673538 4.701583 4.927950 2.386169 7.213144 7.303053 8.188214 5.980973 7.508211 6.343496 3.647013 4.983228 4.568880 1.759529 0.000000 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7.830336 6.785387 6.645006 4.324731 0.000000 2.673637 5.068354 4.776742 6.102545 5.872406 7.624212 3.451244 5.615467 4.928544 5.313605 8.323040 8.115605 3.882183 2.171507 3.456049 1.098784 2.175919 4.749822 6.054780 6.156532 6.818907 6.062082 8.192742 6.574404 5.984430 5.264554 4.658012 4.674629 6.030692 5.931440 4.268833 5.451554 8.094239 9.406454 8.257269 9.218457 7.840970 7.940698 4.976000 2.470360 0.000000 0.992590 3.669732 6.225297 7.394541 7.108188 8.774245 4.694929 6.893575 6.787931 6.378499 9.546929 8.896874 4.406284 3.870959 3.274961 2.468432 1.968327 3.927189 5.451360 7.721405 8.126655 6.958533 9.452701 7.965538 6.925312 6.585800 6.606101 6.640526 7.884187 6.971883 5.504329 6.137874 9.176655 10.576041 9.698805 9.981138 8.442700 8.615580 5.371557 4.549765 2.265850 0.000000 4.969470 3.149314 4.907797 6.021908 4.983337 6.714248 4.235569 4.671754 6.420752 5.834669 8.105471 6.106328 2.915429 5.239142 2.918747 5.260586 4.288567 2.198478 1.106012 6.914783 5.569233 4.066342 7.026207 5.527022 3.753233 4.970202 6.909367 6.737926 7.026111 6.803219 5.835876 5.051371 8.146015 8.752227 8.700455 6.927249 6.055329 5.199707 2.272533 6.257829 6.287623 5.912948 0.000000 4.946130 3.157420 4.927103 5.222123 4.594693 5.753310 4.227564 5.195469 6.409949 4.768012 6.991496 4.949792 2.914504 5.225021 2.908687 5.241398 4.269264 2.198929 1.105976 6.230492 5.334935 3.595359 6.285928 6.016977 4.427630 5.726824 6.657360 6.954871 7.015257 5.582728 4.955947 3.797850 6.863446 7.612166 7.706412 5.770199 4.655777 4.201246 2.292688 6.243960 6.265859 5.886558 1.787275 0.000000 4.987030 2.488883 6.310173 6.965443 6.225627 7.543137 5.432347 6.332044 7.795388 6.455835 8.784760 6.702922 4.019598 6.244960 3.505843 5.954874 4.720402 2.146608 1.100576 7.935734 6.925658 5.248210 8.036557 7.211219 5.470588 6.644979 8.107591 8.170771 8.466877 7.258888 6.502346 5.494938 8.626487 9.393780 9.494536 7.460713 6.386817 5.909675 3.571409 7.324237 6.884653 5.979502 1.794486 1.795550 0.000000 0.5171596 0.2116533 0.1874060 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= 237 238 238 238 239 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12537 LenP2D= 39868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.83D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 238 238 238 238 238 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -812.203862767907 -812.280235508792 -0.076372740885 -812.601112858148 -0.320877349356 -809.454393938339 3.146718919809 -812.415792735845 -2.961398797506 -812.712707855873 -0.296915120028 -812.727741476483 -0.015033620610 -812.730997894119 -0.003256417636 -812.731431526801 -0.000433632682 -812.731439757448 -0.000008230647 -812.731441192852 -0.000001435404 -812.731565631593 -0.000124438741 -812.731566415185 -0.000000783592 -812.731566310207 0.000000104978 -812.731566446875 -0.000000136668 -812.731566455842 -0.000000008967 -812.731566456495 -0.000000000653 -812.731566456572 -0.000000000077 -812.731566456611 -0.000000000039 -812.731566457 19 8.097069674145e+02 -4.929900367594e+03 1.788277431513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42705502e+00 -1.23511969e+00 -1.30677752e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018994374 0.016376979 0.000336023 0.027927912 0.014662734 -0.008684523 -0.008772969 -0.003532435 0.009855130 0.001132004 0.000121450 0.007460396 0.004659960 0.001184554 -0.007195825 0.003166791 -0.000958462 -0.002947738 -0.060505925 -0.022037832 0.025416295 -0.003217535 -0.001847778 0.002746925 0.000143495 0.002898489 -0.002037779 -0.004386090 0.005698297 -0.008072869 -0.004339051 -0.000696477 0.000146174 -0.000280204 0.000046909 0.003314457 0.010335026 0.002483977 -0.003084831 0.025869178 -0.007558079 -0.025083127 -0.000220021 0.016978124 0.017109419 -0.004527390 -0.010147831 -0.005501077 -0.000942403 -0.012208577 -0.011600860 0.000505377 0.012843005 0.012041001 0.002667542 0.000402941 -0.001613669 -0.005089626 -0.006235074 -0.004480617 -0.004796453 -0.004382332 0.003793026 0.003959163 0.006014682 0.003730433 -0.005048540 -0.005923835 0.004196212 -0.006170721 -0.002259730 0.002543841 0.002717457 0.006074135 0.001892221 0.004437321 -0.003782126 -0.000841120 -0.000913878 0.000320056 -0.006963449 0.004740150 -0.004045591 -0.000168565 -0.004285243 0.000975886 0.004167994 -0.006618393 0.005555367 -0.004650672 0.008680556 -0.004896726 0.002239211 0.006525685 0.001694399 0.003175310 0.004824212 0.003732230 -0.003152840 -0.006104343 0.003263804 0.000761920 -0.000371513 -0.004812741 -0.006222299 -0.005067841 0.004385988 -0.000432934 0.005684284 0.003996192 -0.002451702 0.002537065 -0.001180325 0.006873094 -0.000496151 0.003555848 0.003821323 -0.007031367 -0.003844861 0.001969031 0.004774395 -0.002723163 -0.006474944 0.006141075 -0.009859798 -0.014481074 -0.005667729 -0.003436188 0.007054211 -0.009472625 0.000957720 0.002651418 0.003902988 0.002146197 -0.001152554 0.060505925 0.009295357 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -812.755046327270 -812.755067297014 -0.000020969744 -812.755067340779 -0.000000043765 -812.755067354526 -0.000000013747 -812.755067372478 -0.000000017952 -812.755067373432 -0.000000000955 -812.755067373510 -0.000000000077 -812.755067373519 -0.000000000009 -812.755067374 8 8.084563255213e+02 -4.855546375326e+03 1.751799783101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796552 -18.737805 -9.980879 -9.979913 -9.925347 -9.921775 -9.917192 -9.916874 -9.916085 -9.913864 -9.899280 -9.897319 -9.892214 -9.891734 -9.888837 -9.887727 -9.879007 -9.878719 -9.873878 -0.978928 -0.933048 -0.791604 -0.751954 -0.727044 -0.704795 -0.672209 -0.660951 -0.657598 -0.624411 -0.613009 -0.606245 -0.574035 -0.572352 -0.550865 -0.515179 -0.502239 -0.478395 -0.464529 -0.437340 -0.431177 -0.417302 -0.405560 -0.402051 -0.396305 -0.394571 -0.390808 -0.374802 -0.371192 -0.361676 -0.360522 -0.349153 -0.347638 -0.346176 -0.337832 -0.334473 -0.331323 -0.327959 -0.324721 -0.311625 -0.306703 -0.303803 -0.303541 -0.298752 -0.291126 -0.288144 -0.284022 -0.269488 -0.262606 -0.257858 -0.236105 -0.199390 -0.182477 -0.085248 -0.038083 -0.002303 0.029664 0.059034 0.079208 0.086448 0.093349 0.097121 0.099690 0.101376 0.106431 0.110282 0.113522 0.124109 0.131555 0.134444 0.135910 0.142149 0.146392 0.149947 0.152856 0.156937 0.159538 0.164526 0.166159 0.171491 0.173851 0.177482 0.182732 0.186301 0.189777 0.197788 0.198097 0.204143 0.221272 0.223439 0.227975 0.230422 0.238072 0.238785 0.241158 0.249475 0.257056 0.262266 0.271376 0.272233 0.275582 0.282700 0.286187 0.299828 0.301493 0.307024 0.318019 0.325535 0.331122 0.336154 0.340313 0.344687 0.352281 0.357775 0.359871 0.368675 0.372665 0.382724 0.387856 0.398827 0.403155 0.416377 0.417126 0.423562 0.426649 0.430764 0.442283 0.449456 0.453133 0.459711 0.475084 0.477850 0.483196 0.496859 0.504626 0.506512 0.521861 0.524409 0.538012 0.542563 0.569246 0.573850 0.593142 0.609907 0.619460 0.630846 0.634230 0.660766 0.665029 0.691214 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1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13235 0.85934 0.95641 0.89715 1.08575 1.21368 1.14337 0.32621 0.41290 0.34431 1.13256 0.85911 0.97992 0.86450 1.03796 1.17169 1.14789 0.23394 0.38358 0.38137 1.17438 0.81386 0.72019 0.55716 0.84797 0.85857 0.85511 0.03430 0.01685 -0.02670 1.17436 0.81407 0.72110 0.58949 0.86248 0.88254 0.85628 0.01942 0.06188 0.00614 1.17434 0.81407 0.72146 0.66889 0.88666 0.87715 0.87833 0.15149 0.14643 0.15043 1.17438 0.81412 0.72330 0.56925 0.86195 0.86059 0.87169 0.06748 0.03236 0.04483 1.17439 0.81383 0.74975 0.43287 0.87899 0.85815 0.84682 -0.08105 -0.13920 -0.08468 1.17429 0.81420 0.72558 0.71224 0.92100 0.91389 0.85812 0.23014 0.22725 0.14839 1.17425 0.81423 0.72218 0.73181 0.90895 0.88791 0.91059 0.24129 0.18875 0.21789 1.17423 0.81427 0.72163 0.72202 0.90211 0.91058 0.89815 0.18725 0.23228 0.20811 1.17427 0.81428 0.72414 0.70252 0.89797 0.91467 0.88750 0.21048 0.23674 0.17525 1.17425 0.81432 0.72372 0.70028 0.91353 0.87862 0.91190 0.22339 0.16411 0.23665 1.17435 0.81374 0.74654 0.62204 0.88891 0.86859 0.85990 0.14853 0.17725 0.23312 1.17439 0.81396 0.75161 0.57437 0.89163 0.87305 0.84780 0.08348 0.21785 0.17735 1.17432 0.81384 0.74526 0.48925 0.89585 0.86388 0.85483 -0.13117 0.05617 0.02118 1.17431 0.81408 0.74199 0.55190 0.90222 0.86557 0.87150 0.17062 0.12945 0.21446 1.17446 0.81383 0.77265 0.37647 0.77113 0.88745 0.86259 0.04160 0.09965 0.06088 1.17465 0.81382 0.78991 0.35586 0.83020 0.81955 0.80201 0.07446 0.12157 0.12915 1.17421 0.81422 0.72660 0.71704 0.92741 0.91333 0.89093 0.23293 0.22465 0.18396 0.51868 0.28768 0.51385 0.29852 0.51735 0.27761 0.51741 0.29622 0.51137 0.27740 0.51312 0.27078 0.51063 0.26506 0.51277 0.26442 0.51165 0.27257 0.51124 0.26473 0.51287 0.26772 0.51287 0.25035 0.51195 0.27022 0.51141 0.27769 0.51104 0.27559 0.51156 0.27730 0.51098 0.27815 0.51144 0.26692 0.51366 0.26519 0.51954 0.23702 0.51829 0.22634 0.51338 0.27116 0.48561 0.16234 0.50627 0.25846 0.50618 0.25856 0.50618 0.23084 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.371471 -0.192526 0.148310 0.012236 -0.469269 -0.019950 0.550136 -0.725096 -0.797853 -0.770636 -0.737815 -0.740775 -0.532972 -0.405494 0.216585 -0.436109 0.139283 0.088840 -0.805287 0.193639 0.187631 0.205036 0.186363 0.211226 0.216106 0.224308 0.222817 0.215785 0.224024 0.219415 0.236780 0.217830 0.210901 0.213365 0.211142 0.210875 0.221634 0.221150 0.243448 0.255373 0.215457 0.352050 0.235273 0.235251 0.262984 0.00000 -1.53122109e+00 -1.22182819e+00 -2.12155341e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8920 -3.1056 -0.5392 5.0083 -134.8680 -116.0088 -109.8489 -12.8659 -7.6914 6.7319 -14.6261 4.2331 10.3930 -12.8659 -7.6914 6.7319 -58.6395 -14.6802 -26.6524 2.9747 -72.7197 -38.9382 45.1686 -7.8864 -11.5932 20.4368 -5931.5913 -1932.4196 -1096.0974 -251.1210 -304.8782 62.8208 -36.8841 -143.5157 -23.9910 -1294.9660 -991.0068 -486.7968 48.0836 -46.5607 8.7983 0 -812.7550674 9.122E-9 2.351E-5 -10.8741327,3.1471856,7.7269471,-9.5654937,-5.7183516,5.0049679 C01 [X(C17H26O2)] -1.5312211 -1.2218282 -0.2121553 @ 0.000030905 0.000028362 -0.000013727 0.000033331 -0.000045319 0.000020010 -0.000049934 -0.000046233 -0.000058752 -0.000056998 -0.000054069 0.000091121 0.000018808 0.000040359 -0.000000061 -0.000033899 -0.000021940 -0.000066220 0.000017169 0.000008303 0.000011709 0.000007428 -0.000016340 -0.000011280 0.000001820 0.000009230 -0.000021032 0.000041293 0.000035279 0.000006228 0.000027617 -0.000024883 0.000020090 0.000004383 0.000026344 0.000004980 0.000019777 0.000044870 0.000007494 -0.000058483 -0.000013078 -0.000001987 -0.000007368 -0.000032197 0.000023666 0.000029884 0.000015478 -0.000005998 0.000001272 0.000004893 -0.000007560 -0.000051498 0.000083094 -0.000062641 -0.000009156 -0.000018572 -0.000020220 0.000011095 0.000027748 -0.000008877 0.000029564 -0.000014922 -0.000004123 -0.000008761 0.000011732 0.000002140 0.000000158 -0.000004409 0.000019709 -0.000002949 -0.000004644 0.000001772 0.000008548 0.000002876 0.000000042 0.000007031 -0.000004564 0.000003381 -0.000000531 0.000006774 -0.000007472 0.000011305 -0.000013620 0.000000977 0.000010492 -0.000002270 -0.000003420 0.000003952 -0.000010063 -0.000021708 0.000011053 -0.000013501 -0.000013084 -0.000001836 -0.000001315 0.000010141 -0.000002945 0.000012163 0.000011329 -0.000009603 -0.000007889 0.000011480 -0.000005947 0.000001330 0.000002003 -0.000003593 -0.000002059 0.000004790 -0.000002694 -0.000003187 0.000009788 -0.000012560 -0.000012865 0.000009946 0.000007872 -0.000008201 0.000014527 0.000011215 0.000003864 -0.000008301 -0.000001022 -0.000001007 -0.000008416 -0.000021957 0.000018282 0.000013207 -0.000000678 -0.000001675 0.000021774 -0.000004937 -0.000005306 0.000007349 0.000001379 0.000003146 0.000015226 236.1806999999999 AuxInfo=1/0/N:11,12,10,19,8,9,14,16,13,5,6,4,18,7,15,17,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.1/rA:45OO1CCCCC3CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s3;s4;s6;s6;s7;s7;s13;s14;s1s15s16;s2s15;s18;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000093650 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:11,12,10,19,8,9,14,16,13,5,6,4,18,7,15,17,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.1/rA:45OO1CCCCC3CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s3;s4;s6;s6;s7;s7;s13;s14;s1s15s16;s2s15;s18;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25443.inp" -scrdir="/scratch/" chk=000093650-Freq.chk nprocshared=4 mem=7GB #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 000093650 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000488 0.000100 0.079948 0.025799 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.606775e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1482.5352127509 242 560 242 72 72 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:11,12,10,19,8,9,14,16,13,5,6,4,18,7,15,17,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.1/rA:45OO1CCCCC3CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s3;s4;s6;s6;s7;s7;s13;s14;s1s15s16;s2s15;s18;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.706754 0.000000 5.818230 6.267474 0.000000 6.971749 7.200500 2.697135 0.000000 6.595769 6.623480 1.572763 1.555501 0.000000 8.282552 8.170075 4.022578 1.570471 2.561845 0.000000 4.270551 4.933047 1.548780 3.387958 2.597350 4.828901 0.000000 6.417483 6.561932 1.563784 3.976060 2.521969 5.020296 2.508304 0.000000 6.588798 7.504787 1.550111 3.097168 2.555195 4.441694 2.571943 2.511185 0.000000 5.986520 6.354447 3.306824 1.547861 2.589702 2.596825 3.272572 4.747056 3.803840 0.000000 9.153138 9.248710 5.224290 2.583248 3.929832 1.548307 5.946747 6.368844 5.317785 3.173579 0.000000 8.273305 7.683367 4.715185 2.613901 3.180959 1.548973 5.271186 5.530765 5.520299 3.119993 2.541241 0.000000 3.722314 3.698140 2.571763 3.968996 3.114388 5.183043 1.414441 3.099279 3.894565 3.642928 6.409699 5.204670 0.000000 3.732743 5.175400 2.606858 4.225656 3.780739 5.770641 1.418214 3.573233 2.917242 3.825604 6.654290 6.358727 2.411102 0.000000 2.449125 2.433485 3.910756 5.125760 4.476632 6.324252 2.507150 4.400227 5.078106 4.451328 7.438692 6.206477 1.422791 2.851884 0.000000 2.441675 4.380670 3.898844 5.303507 4.943490 6.800720 2.461992 4.722341 4.323383 4.577488 7.633400 7.200369 2.783419 1.407517 2.462653 0.000000 1.396081 2.969959 4.422194 5.697738 5.240579 7.055624 2.874527 5.073682 5.234255 4.860759 7.997435 7.149318 2.438006 2.459037 1.433445 1.415998 0.000000 2.943818 1.264391 5.097491 6.069485 5.400329 7.035664 3.862886 5.381465 6.412562 5.370224 8.194091 6.592600 2.533855 4.353875 1.502839 3.860935 2.578292 0.000000 4.473806 2.417194 5.213240 5.975607 5.185305 6.661701 4.346171 5.288747 6.694909 5.522517 7.937631 5.969026 2.938114 5.222331 2.604641 5.063895 3.944468 1.535419 0.000000 7.423454 7.976995 2.878612 1.111404 2.168072 2.148171 3.727140 4.200963 2.676946 2.161769 2.674588 3.517689 4.614167 4.306957 5.769395 5.493541 6.135913 6.869426 6.912041 0.000000 7.612265 7.542703 2.164363 2.165466 1.111143 2.646616 3.499621 2.572142 2.837693 3.517835 4.028658 3.356023 4.034035 4.672446 5.437660 5.909372 6.243162 6.293812 5.918608 2.523651 0.000000 6.317073 5.926329 2.193183 2.183410 1.108340 2.857849 2.750306 2.800117 3.505970 2.817348 4.335834 2.892897 2.718511 4.088903 4.018679 5.039582 5.028859 4.684261 4.251396 3.083643 1.770332 0.000000 8.953274 8.802421 4.086987 2.161561 2.653470 1.112444 5.179662 4.820828 4.408046 3.516117 2.154542 2.160088 5.616606 6.199222 6.880995 7.350647 7.661915 7.609966 7.138124 2.469408 2.259675 3.067110 0.000000 7.511233 7.619917 2.208669 4.176378 2.781951 4.998444 3.483979 1.106399 2.707910 5.235276 6.312711 5.627649 4.139479 4.494043 5.478972 5.729159 6.156893 6.418660 6.193702 4.265097 2.371176 3.222611 4.561463 0.000000 6.314760 6.013634 2.220637 4.281485 2.742637 5.158869 2.799585 1.105471 3.492544 4.955326 6.622203 5.354746 2.851034 4.044917 4.100715 4.994232 5.034501 4.811600 4.481023 4.753450 2.828037 2.567931 4.998132 1.787831 0.000000 6.196061 6.588342 2.212460 4.860047 3.503466 6.028196 2.716655 1.105303 2.800721 5.471772 7.315307 6.577329 3.371511 3.435593 4.460559 4.479111 4.921751 5.510350 5.625820 4.973855 3.632053 3.789509 5.862596 1.793474 1.786318 0.000000 6.497827 7.633423 2.222771 2.881870 2.905553 4.297405 2.838206 3.503282 1.104799 3.316642 4.905492 5.479184 4.181668 2.857732 5.224138 4.181688 5.204227 6.608414 7.017981 2.254726 3.376496 3.874148 4.462357 3.766200 4.390105 3.796355 0.000000 6.537902 7.678299 2.206890 4.179904 3.524447 5.544894 2.878095 2.704097 1.105916 4.743584 6.407778 6.585005 4.227955 2.880104 5.271345 4.208630 5.243953 6.659562 7.079439 3.751037 3.770095 4.365110 5.481827 2.949247 3.761410 2.538153 1.789518 0.000000 7.656103 8.412332 2.185270 3.216658 2.710027 4.266286 3.521850 2.781454 1.105489 4.280772 5.099640 5.467774 4.733655 4.015859 6.012655 5.423163 6.286636 7.266970 7.375353 2.651296 2.556789 3.753340 3.978663 2.519337 3.767767 3.224510 1.783652 1.782600 0.000000 6.654777 7.106622 4.327744 2.204227 3.549471 2.791285 4.309810 5.794123 4.600621 1.105126 2.794299 3.346772 4.687501 4.678033 5.361248 5.328914 5.647758 6.218496 6.396026 2.547471 4.348479 3.812530 3.818056 6.208909 6.037299 6.516602 3.934985 5.544704 4.988401 0.000000 5.222485 6.008005 3.045249 2.203695 2.891996 3.553261 2.684992 4.566103 3.384776 1.103017 4.096019 4.174445 3.274179 2.897600 3.957965 3.612943 4.090181 5.089199 5.528275 2.480271 3.905969 3.234532 4.346935 5.183396 4.898606 5.096058 2.779820 4.159801 4.094249 1.781676 0.000000 5.607092 5.571615 3.624527 2.206735 2.829510 2.949768 3.349101 4.887686 4.479922 1.105614 3.722139 2.897575 3.263890 4.071267 3.931470 4.611589 4.562116 4.600901 4.629198 3.096468 3.802872 2.606098 3.893932 5.481400 4.851389 5.635364 4.169290 5.370552 5.003925 1.788511 1.775068 0.000000 8.807359 8.945761 5.600126 2.916052 4.386408 2.209361 6.053100 6.875738 5.756082 2.927547 1.105873 2.807168 6.421572 6.639797 7.280237 7.457171 7.758993 7.986681 7.830226 3.112577 4.723439 4.675913 3.094217 6.975385 7.088742 7.775778 5.204004 6.821054 5.725537 2.227025 3.850780 3.399311 0.000000 10.143199 10.064063 6.117668 3.543886 4.727820 2.198650 6.919148 7.128410 6.247132 4.200019 1.106147 2.791430 7.303838 7.704391 8.350084 8.689876 8.994452 9.002977 8.605864 3.672632 4.649344 5.037802 2.476323 6.968431 7.312920 8.125239 5.913705 7.340462 5.910845 3.807153 5.169284 4.610597 1.781423 0.000000 9.399600 9.772841 5.226677 2.791116 4.146768 2.205956 6.045653 6.411408 4.993760 3.489373 1.106625 3.514898 6.731612 6.601361 7.797931 7.661195 8.212393 8.711385 8.582963 2.416326 4.179784 4.791378 2.525652 6.280788 6.839767 7.280241 4.485258 6.035019 4.686506 3.093838 4.197839 4.280794 1.788387 1.788655 0.000000 9.343278 8.627753 5.694702 3.564977 4.129309 2.194314 6.346248 6.399708 6.431767 4.147159 2.766709 1.106035 6.264616 7.449367 7.261214 8.306310 8.238624 7.556601 6.812815 4.331515 4.090820 3.861383 2.490932 6.368630 6.193598 7.477168 6.406639 7.508027 6.247499 4.214082 5.223074 3.953729 3.119904 2.558005 3.790294 0.000000 7.824474 7.226183 5.082434 2.922473 3.680426 2.205154 5.334332 6.052046 5.923130 2.841646 2.817991 1.105693 5.140946 6.300538 5.935852 6.964684 6.817104 6.240048 5.719592 3.865547 4.124505 3.301964 3.095589 6.315970 5.851100 7.031910 5.739555 6.965209 6.043726 2.892942 3.908956 2.402656 2.631968 3.174731 3.836622 1.782464 0.000000 7.916613 7.099741 4.346554 2.871604 2.862736 2.216260 4.889274 4.916109 5.389700 3.447222 3.519453 1.105131 4.647325 6.123134 5.686828 6.948014 6.777940 5.963394 5.179817 3.878033 2.999893 2.267355 2.528439 5.051594 4.564595 5.971827 5.545771 6.386583 5.376480 3.962812 4.373432 3.032647 3.842564 3.801331 4.386928 1.782671 1.788928 0.000000 4.599736 3.960826 2.742847 3.899952 2.864481 4.856065 2.160324 2.980837 4.253052 3.815680 6.220378 4.655988 1.093844 3.403075 2.157875 3.877229 3.422256 2.698864 2.479605 4.704508 3.640508 2.143753 5.201136 3.905600 2.403101 3.493902 4.669308 4.715549 4.896595 4.875559 3.755360 3.282166 6.320275 7.000638 6.665692 5.646689 4.697385 3.926076 0.000000 4.594865 6.247050 2.835328 4.382009 4.082976 5.950046 2.185487 3.844520 2.525297 4.139207 6.687181 6.771663 3.415555 1.093746 3.945200 2.154598 3.435410 5.447466 6.288413 4.179383 4.849349 4.638929 6.303968 4.586738 4.554511 3.631421 2.300314 2.295316 3.607248 4.872133 3.166218 4.635189 6.729986 7.754526 6.452651 7.830336 6.785387 6.645006 4.324732 0.000000 2.673637 5.068354 4.776742 6.102545 5.872406 7.624212 3.451244 5.615466 4.928544 5.313605 8.323040 8.115605 3.882183 2.171506 3.456049 1.098784 2.175919 4.749822 6.054781 6.156531 6.818907 6.062082 8.192742 6.574404 5.984430 5.264554 4.658012 4.674629 6.030692 5.931440 4.268833 5.451554 8.094239 9.406454 8.257270 9.218457 7.840971 7.940698 4.975999 2.470360 0.000000 0.992590 3.669732 6.225297 7.394541 7.108188 8.774245 4.694930 6.893575 6.787931 6.378499 9.546929 8.896874 4.406284 3.870959 3.274960 2.468432 1.968327 3.927189 5.451360 7.721405 8.126656 6.958533 9.452701 7.965538 6.925313 6.585800 6.606101 6.640526 7.884187 6.971883 5.504329 6.137874 9.176655 10.576041 9.698806 9.981138 8.442701 8.615580 5.371557 4.549765 2.265850 0.000000 4.969469 3.149314 4.907797 6.021907 4.983337 6.714248 4.235568 4.671754 6.420752 5.834668 8.105470 6.106328 2.915429 5.239141 2.918747 5.260586 4.288566 2.198477 1.106011 6.914782 5.569232 4.066341 7.026206 5.527021 3.753234 4.970202 6.909367 6.737926 7.026111 6.803218 5.835876 5.051370 8.146015 8.752226 8.700455 6.927248 6.055329 5.199705 2.272532 6.257829 6.287623 5.912948 0.000000 4.946129 3.157419 4.927103 5.222123 4.594693 5.753310 4.227564 5.195468 6.409950 4.768012 6.991496 4.949792 2.914504 5.225020 2.908687 5.241398 4.269264 2.198928 1.105976 6.230492 5.334936 3.595359 6.285928 6.016977 4.427630 5.726824 6.657359 6.954872 7.015258 5.582729 4.955947 3.797850 6.863446 7.612166 7.706413 5.770200 4.655777 4.201246 2.292687 6.243961 6.265859 5.886557 1.787274 0.000000 4.987030 2.488883 6.310173 6.965442 6.225627 7.543137 5.432347 6.332044 7.795389 6.455835 8.784760 6.702922 4.019598 6.244960 3.505844 5.954874 4.720402 2.146609 1.100575 7.935733 6.925658 5.248210 8.036556 7.211219 5.470588 6.644979 8.107590 8.170771 8.466877 7.258888 6.502346 5.494938 8.626487 9.393779 9.494536 7.460713 6.386817 5.909674 3.571408 7.324238 6.884653 5.979503 1.794486 1.795549 0.000000 C17H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:11,12,10,19,8,9,14,16,13,5,6,4,18,7,15,17,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.1/rA:45OO1CCCCC3CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s3;s4;s6;s6;s7;s7;s13;s14;s1s15s16;s2s15;s18;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5171596 0.2116533 0.1874060 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= 13861 NPrTT= 69112 LenC2= 12537 LenP2D= 39868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.83D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 238 238 238 238 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -812.253893183600 -812.303930877557 -0.050037693957 -812.611972285210 -0.308041407653 -809.412175442993 3.199796842217 -812.411487220051 -2.999311777058 -812.734599097467 -0.323111877416 -812.750094406994 -0.015495309527 -812.754368895115 -0.004274488121 -812.754924606728 -0.000555711613 -812.754940824637 -0.000016217909 -812.754942794559 -0.000001969921 -812.754984444739 -0.000041650180 -812.754985189256 -0.000000744517 -812.754984963939 0.000000225317 -812.754985248177 -0.000000284238 -812.754985261593 -0.000000013416 -812.754985262563 -0.000000000970 -812.754985262711 -0.000000000148 -812.754985262746 -0.000000000035 -812.754985263 19 8.084568561102e+02 -4.855547109694e+03 1.751800055570e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654882. IVT= 197644 IEndB= 197644 NGot= 939524096 MDV= 507043547 LenX= 507043547 LenY= 506984542 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= 29403 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439470266. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.44D+02 1.01D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.26D+02 2.01D+00. 135 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 2.67D-01 5.96D-02. 135 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.76D-04 1.02D-03. 61 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.01D-08 1.16D-05. 4 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 8.88D-13 1.29D-07. 1 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 7.96D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 606 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.767 15.845 190.129 19.569 -16.252 162.603 386.783 58.883 345.755 61.515 -46.595 287.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4499.600S 2017-06-30T04:20:39.000+02:00 -18.79656 -18.73780 -9.98089 -9.97992 -9.92535 -9.92179 -9.91720 -9.91689 -9.91609 -9.91387 -9.89924 -9.89727 -9.89220 -9.89174 -9.88881 -9.88773 -9.87900 -9.87870 -9.87386 -0.97894 -0.93305 -0.79162 -0.75194 -0.72703 -0.70480 -0.67221 -0.66095 -0.65760 -0.62440 -0.61300 -0.60624 -0.57404 -0.57236 -0.55086 -0.51518 -0.50225 -0.47839 -0.46453 -0.43734 -0.43118 -0.41728 -0.40556 -0.40205 -0.39630 -0.39457 -0.39081 -0.37480 -0.37119 -0.36167 -0.36052 -0.34915 -0.34764 -0.34618 -0.33783 -0.33448 -0.33131 -0.32796 -0.32471 -0.31162 -0.30670 -0.30380 -0.30355 -0.29874 -0.29113 -0.28814 -0.28402 -0.26948 -0.26260 -0.25785 -0.23610 -0.19940 -0.18248 -0.08525 -0.03809 -0.00231 0.02966 0.05904 0.07922 0.08645 0.09334 0.09713 0.09970 0.10138 0.10644 0.11029 0.11354 0.12412 0.13157 0.13446 0.13592 0.14216 0.14639 0.14995 0.15286 0.15694 0.15956 0.16454 0.16617 0.17149 0.17385 0.17750 0.18275 0.18632 0.18978 0.19779 0.19810 0.20415 0.22129 0.22346 0.22799 0.23043 0.23808 0.23880 0.24117 0.24949 0.25707 0.26228 0.27138 0.27225 0.27560 0.28270 0.28620 0.29986 0.30150 0.30704 0.31803 0.32555 0.33114 0.33616 0.34032 0.34472 0.35230 0.35781 0.35988 0.36871 0.37267 0.38274 0.38786 0.39885 0.40318 0.41637 0.41706 0.42357 0.42664 0.43078 0.44227 0.44945 0.45313 0.45974 0.47509 0.47785 0.48322 0.49687 0.50468 0.50650 0.52188 0.52447 0.53803 0.54262 0.56924 0.57384 0.59314 0.60995 0.61947 0.63084 0.63424 0.66079 0.66510 0.69125 0.72387 0.72923 0.73800 0.74379 0.78261 0.80932 0.82195 0.83079 0.85501 0.87522 0.88213 0.91341 0.92218 0.94161 0.95037 0.96265 0.97456 0.98914 0.99171 1.01453 1.03077 1.04442 1.05307 1.05661 1.07218 1.07648 1.08686 1.09736 1.10312 1.10906 1.11736 1.13109 1.13434 1.14115 1.16136 1.16973 1.18440 1.19563 1.20862 1.21575 1.23660 1.26017 1.27961 1.28399 1.29955 1.33279 1.36269 1.38304 1.39990 1.47168 1.50235 1.51368 1.69269 1.74277 22.31636 22.49468 22.53046 22.56886 22.59393 22.60765 22.61406 22.62774 22.63945 22.64900 22.67372 22.68480 22.69444 22.71750 22.73194 22.74059 22.80201 41.52031 41.56072 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.371528 -0.192549 0.149290 0.013630 -0.469909 -0.020354 0.549418 -0.725178 -0.797840 -0.770815 -0.737806 -0.740474 -0.532874 -0.405256 0.216100 -0.436104 0.139466 0.089038 -0.805341 0.193334 0.187611 0.205029 0.186379 0.211234 0.216097 0.224303 0.222745 0.215772 0.224009 0.219351 0.236787 0.217775 0.210895 0.213371 0.211118 0.210809 0.221551 0.221032 0.243386 0.255431 0.215473 0.352049 0.235285 0.235274 0.262984 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C C C C C C C C C C C -0.019479 -0.192549 0.149290 0.206964 -0.077270 0.166025 0.549418 -0.073543 -0.135314 -0.096902 -0.102422 -0.087081 -0.289488 -0.149825 0.216100 -0.220631 0.139466 0.089038 -0.071798 0.00000 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