Gaussian 09 GINC-KIMIK2023 CBGUSER 000221985 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1219999999999 0 1 AuxInfo=1/0/N:16,13,15,14,12,11,10,8,9,7,6,5,3,4,1,2/E:(8,9)(13,14)(15,16)/CRV:13.1,14.1/rA:37OOO1O1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s1s2;s1s6;s2s6;s7;s10;s11;s6;s12;s14;s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9609.inp" -scrdir="/scratch/" chk=000221985.chk nprocshared=4 mem=7GB #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 000221985 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 7 9 5 5 6 8 9 13 10 17 18 19 20 21 11 22 23 12 24 25 14 26 27 28 29 30 15 31 32 16 33 34 35 36 37 1.4397 1.4313 1.4397 1.4313 1.2157 1.2157 1.5511 1.5461 1.5461 1.5276 1.5226 1.1042 1.1128 1.1041 1.1041 1.1128 1.5302 1.1138 1.1138 1.5349 1.108 1.108 1.5343 1.1076 1.1076 1.0979 1.1005 1.1005 1.5353 1.107 1.107 1.527 1.1078 1.1078 1.0959 1.0959 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 3 3 4 5 5 5 8 8 9 1 1 1 2 2 10 1 1 1 6 6 18 2 2 2 6 6 20 7 7 7 11 11 22 10 10 10 12 12 24 11 11 11 14 14 26 6 6 6 28 28 29 12 12 12 15 15 31 14 14 14 16 16 33 15 15 15 35 35 36 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 9 4 6 6 8 9 13 9 13 13 2 10 17 10 17 17 6 18 19 18 19 19 6 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 114.7751 114.7733 125.5477 117.172 117.1749 109.6706 109.6713 105.6105 110.1259 110.8321 110.8317 107.4612 105.3572 110.2267 105.3561 110.2269 117.6439 111.8845 102.1741 109.4801 112.1063 110.8252 110.0489 111.8814 109.4814 102.1748 110.8246 112.1073 110.0497 112.1699 108.846 108.8467 110.8974 110.8958 104.9018 111.0349 110.0231 110.0222 109.6956 109.6965 106.2545 111.3561 109.9024 109.903 109.8913 109.8907 105.7456 111.6528 112.0244 112.0247 106.8739 106.8749 107.059 111.4058 110.0208 110.0214 109.733 109.7331 105.7725 111.6977 109.8763 109.8763 109.7059 109.7063 105.8085 111.1507 111.6436 111.6443 107.3835 107.383 107.404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 9 9 9 7 7 7 3 3 3 4 4 4 5 5 5 9 9 9 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 8 8 8 9 9 9 1 1 1 2 2 2 17 17 17 7 7 7 22 22 22 23 23 23 10 10 10 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 12 12 12 31 31 31 32 32 32 14 14 14 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 7 7 8 8 8 7 7 7 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 10 17 6 18 19 1 10 17 6 20 21 8 9 13 8 9 13 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 28 29 30 28 29 30 28 29 30 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 14 26 27 14 26 27 14 26 27 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 35 36 37 35 36 37 35 36 37 60.6437 172.6235 -59.4993 -54.7938 -174.8956 68.4688 -60.6489 -172.6294 59.494 54.8027 -68.458 174.9046 -31.2398 -152.2939 88.2332 152.2835 31.2293 -88.2435 -76.4444 37.6631 161.0567 44.335 158.4425 -78.1639 167.338 -78.5545 44.8391 76.44 -161.062 -37.6671 -44.339 78.159 -158.4461 -167.3422 -44.8442 78.5507 -179.9863 -60.1528 60.1786 -61.2836 58.5499 178.8813 61.3103 -178.8562 -58.5247 123.2846 0.1865 -113.6189 -123.2551 113.6468 -0.1586 0.0144 -123.0836 123.1109 -179.998 -58.366 58.3697 -58.0631 63.5689 -179.6954 58.0674 179.6994 -63.565 -179.9892 57.9993 -57.978 58.1876 -63.8239 -179.8013 -58.1665 179.822 63.8446 -179.9874 58.0868 -58.061 -57.9694 -179.8953 63.9569 57.9944 -63.9315 179.9207 -179.9899 -58.0017 58.0212 -57.8977 64.0906 -179.8865 57.917 179.9052 -64.0719 -179.9719 60.1495 -60.0935 57.9418 -61.9368 177.8203 -57.8853 -177.764 61.9931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 217 222 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 37 37 37 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= 47985 LenC2= 8080 LenP2D= 25879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.80D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00159 0.00201 0.00275 0.00321 0.00339 0.00379 0.00410 0.00544 0.01109 0.01988 0.02925 0.03421 0.03469 0.03484 0.03576 0.03585 0.03811 0.04763 0.04786 0.04791 0.04848 0.04884 0.04920 0.05467 0.05533 0.05555 0.05567 0.05673 0.05705 0.06048 0.06180 0.06314 0.06919 0.07588 0.08335 0.08396 0.08407 0.08423 0.08643 0.09900 0.10334 0.10854 0.11476 0.11849 0.12221 0.12262 0.12269 0.12322 0.12420 0.12930 0.15577 0.15688 0.15771 0.15969 0.15991 0.16036 0.16143 0.16327 0.17039 0.19676 0.21374 0.21874 0.21932 0.22231 0.22866 0.23254 0.24475 0.26309 0.28235 0.28935 0.29027 0.29441 0.29481 0.30009 0.30349 0.30639 0.32187 0.32284 0.32466 0.32810 0.32819 0.32834 0.32843 0.32874 0.32889 0.32913 0.32941 0.33047 0.33206 0.33312 0.33467 0.33593 0.33634 0.33966 0.34127 0.34144 0.34450 0.34886 0.37933 0.38868 0.39647 0.43056 0.79603 0.84524 RFO step: Lambda=-3.25053928D-08. 1 2 3 0.00126739 0.00000131 0.00000000 0.00000117 0.00000001 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 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 2.77141 2.77174 2.77277 2.77030 2.42417 2.42506 2.97053 2.92170 2.92186 2.91803 2.87391 2.11631 2.07714 2.10306 2.10312 2.07733 2.91889 2.09073 2.08975 2.91939 2.09900 2.09117 2.91985 2.09839 2.09735 2.08644 2.08593 2.08599 2.92123 2.09769 2.09848 2.91779 2.09601 2.09632 2.08933 2.09096 2.09110 1.93859 1.93977 2.17698 2.05263 2.05091 1.90420 1.90322 1.84016 1.91757 1.94914 1.94727 1.92456 1.88924 1.89438 1.89281 1.88870 1.97427 1.95798 1.84907 1.92456 1.93845 1.87506 1.91931 1.95662 1.92619 1.84907 1.87543 1.93740 1.91973 1.97256 1.88014 1.87820 1.92876 1.92710 1.87342 1.96106 1.91373 1.90311 1.90515 1.91614 1.86203 1.97436 1.91110 1.90572 1.90709 1.90692 1.85482 1.91773 1.93441 1.93343 1.89098 1.89098 1.89520 1.97673 1.90778 1.90909 1.90628 1.90551 1.85447 1.97190 1.90478 1.90522 1.91181 1.91214 1.85426 1.94678 1.93661 1.93712 1.88116 1.88143 1.87796 1.07523 -3.13995 -0.99087 -0.97442 -3.09228 1.11477 -1.07669 3.14068 0.99289 0.97532 -1.11455 3.09112 -0.55225 -2.64672 1.54346 2.66399 0.56952 -1.52349 -1.23445 0.83125 2.93088 0.85115 2.91685 -1.26671 3.02154 -1.19594 0.90368 1.23507 -2.92881 -0.82906 -0.85113 1.26817 -2.91525 -3.02260 -0.90330 1.19646 -3.13940 -1.04999 1.05500 -1.07356 1.01585 3.12084 1.08010 -3.11368 -1.00869 3.05974 0.92391 -1.09108 -1.13537 3.01199 0.99700 0.95984 -1.17599 3.09221 3.12510 -1.03616 0.99665 -1.04967 1.07226 3.10507 1.02036 -3.14090 -1.10809 3.13560 1.00404 -1.02013 1.00879 -1.12278 3.13624 -1.02656 3.12506 1.10089 3.13460 1.00487 -1.01889 -1.01477 3.13868 1.11492 1.00782 -1.12191 3.13751 3.13939 -1.01242 1.00728 -1.01323 1.11815 3.13784 1.00770 3.13908 -1.12441 3.14037 1.04271 -1.04448 1.01293 -1.08473 3.11127 -1.01459 -3.11225 1.08375 0.00001 -0.00003 -0.00003 0.00000 0.00011 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00006 0.00008 0.00018 -0.00013 -0.00014 0.00019 0.00000 0.00000 0.00009 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00004 -0.00014 -0.00014 0.00028 0.00001 0.00017 0.00003 0.00000 -0.00016 -0.00003 0.00007 -0.00002 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00009 -0.00001 0.00007 0.00012 -0.00007 -0.00008 0.00002 0.00000 0.00001 0.00010 -0.00001 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0.00023 0.00027 0.00026 0.00028 0.00026 0.00029 0.00022 0.00020 0.00024 0.00025 0.00023 0.00026 0.00022 0.00021 0.00022 0.00028 0.00026 0.00028 0.00025 0.00023 0.00024 0.00002 -0.00005 -0.00011 -0.00001 0.00008 -0.00002 0.00002 -0.00007 -0.00007 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00009 -0.00017 0.00008 -0.00015 0.00000 -0.00002 0.00004 0.00007 0.00005 0.00001 -0.00005 0.00006 -0.00001 0.00001 -0.00002 -0.00003 0.00008 0.00009 -0.00008 -0.00001 -0.00005 0.00008 0.00003 -0.00004 -0.00002 -0.00003 -0.00002 0.00005 -0.00004 -0.00002 0.00001 -0.00002 0.00002 -0.00008 0.00007 -0.00005 0.00002 0.00005 -0.00002 0.00008 0.00002 -0.00006 0.00004 -0.00006 -0.00003 -0.00001 0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00005 -0.00002 0.00002 -0.00002 0.00003 0.00000 -0.00003 -0.00004 0.00005 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00002 0.00008 0.00005 0.00011 0.00017 0.00019 -0.00013 -0.00018 -0.00015 -0.00114 -0.00109 -0.00114 -0.00114 -0.00110 -0.00115 -0.00002 0.00001 -0.00010 -0.00009 -0.00006 -0.00017 0.00006 0.00009 -0.00002 -0.00005 0.00003 -0.00002 0.00012 0.00019 0.00014 -0.00004 0.00003 -0.00002 -0.00013 -0.00011 -0.00010 -0.00029 -0.00027 -0.00026 -0.00014 -0.00013 -0.00011 0.00033 0.00032 0.00033 0.00031 0.00030 0.00031 0.00031 0.00030 0.00031 0.00037 0.00039 0.00038 0.00035 0.00037 0.00037 0.00037 0.00039 0.00038 0.00046 0.00034 0.00040 0.00041 0.00028 0.00034 0.00039 0.00027 0.00032 -0.00001 0.00004 0.00003 0.00010 0.00014 0.00013 0.00005 0.00010 0.00009 0.00047 0.00045 0.00041 0.00044 0.00042 0.00038 0.00042 0.00040 0.00036 0.00009 0.00008 0.00008 0.00009 0.00008 0.00008 0.00011 0.00010 0.00010 0.00001 -0.00012 -0.00005 0.00007 0.00026 -0.00015 -0.00012 0.00013 -0.00007 0.00003 0.00006 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 0.00005 -0.00005 -0.00031 0.00036 -0.00015 0.00017 0.00000 0.00003 -0.00009 0.00003 0.00008 -0.00007 0.00000 -0.00002 0.00004 -0.00003 -0.00004 0.00011 0.00010 -0.00017 -0.00002 0.00003 0.00021 -0.00004 -0.00013 -0.00001 -0.00003 0.00000 0.00014 -0.00005 -0.00007 -0.00003 -0.00003 0.00004 -0.00010 0.00002 0.00004 0.00007 -0.00002 -0.00001 0.00006 0.00002 -0.00006 0.00007 -0.00010 0.00000 -0.00004 -0.00010 0.00007 0.00010 -0.00005 0.00001 -0.00002 -0.00005 0.00007 -0.00002 0.00002 0.00001 0.00002 -0.00005 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00004 -0.00002 0.00000 0.00007 0.00006 -0.00002 -0.00010 0.00006 -0.00008 0.00031 0.00036 0.00039 -0.00045 -0.00055 -0.00045 -0.00325 -0.00330 -0.00343 -0.00317 -0.00322 -0.00335 -0.00024 -0.00025 -0.00033 -0.00010 -0.00011 -0.00019 -0.00010 -0.00011 -0.00019 0.00029 0.00036 0.00033 0.00034 0.00042 0.00039 0.00041 0.00049 0.00046 -0.00030 -0.00027 -0.00026 -0.00052 -0.00049 -0.00049 -0.00052 -0.00049 -0.00049 0.00041 0.00040 0.00041 0.00046 0.00045 0.00046 0.00047 0.00046 0.00047 0.00016 0.00020 0.00023 0.00017 0.00021 0.00024 0.00018 0.00022 0.00024 0.00115 0.00100 0.00102 0.00113 0.00099 0.00101 0.00111 0.00096 0.00099 0.00019 0.00027 0.00025 0.00031 0.00039 0.00037 0.00029 0.00037 0.00035 0.00075 0.00071 0.00070 0.00066 0.00062 0.00061 0.00067 0.00063 0.00062 0.00032 0.00029 0.00030 0.00037 0.00035 0.00036 0.00036 0.00033 0.00034 2.77143 2.77162 2.77272 2.77037 2.42443 2.42491 2.97042 2.92183 2.92180 2.91806 2.87396 2.11633 2.07713 2.10307 2.10312 2.07733 2.91890 2.09075 2.08973 2.91938 2.09898 2.09116 2.91986 2.09839 2.09737 2.08644 2.08591 2.08600 2.92124 2.09769 2.09848 2.91779 2.09603 2.09632 2.08934 2.09097 2.09111 1.93862 1.93982 2.17693 2.05232 2.05127 1.90405 1.90339 1.84016 1.91760 1.94905 1.94730 1.92464 1.88917 1.89438 1.89279 1.88874 1.97424 1.95794 1.84917 1.92466 1.93827 1.87504 1.91934 1.95683 1.92615 1.84895 1.87542 1.93737 1.91973 1.97271 1.88008 1.87814 1.92873 1.92706 1.87346 1.96096 1.91375 1.90315 1.90523 1.91612 1.86203 1.97443 1.91113 1.90566 1.90716 1.90682 1.85482 1.91769 1.93432 1.93350 1.89107 1.89093 1.89521 1.97670 1.90773 1.90916 1.90626 1.90553 1.85448 1.97193 1.90474 1.90523 1.91180 1.91216 1.85427 1.94677 1.93658 1.93714 1.88120 1.88141 1.87796 1.07531 -3.13989 -0.99089 -0.97452 -3.09221 1.11469 -1.07638 3.14104 0.99328 0.97487 -1.11511 3.09066 -0.55550 -2.65003 1.54003 2.66082 0.56629 -1.52683 -1.23470 0.83100 2.93055 0.85104 2.91674 -1.26690 3.02143 -1.19605 0.90349 1.23536 -2.92845 -0.82872 -0.85078 1.26859 -2.91487 -3.02219 -0.90281 1.19692 -3.13970 -1.05026 1.05473 -1.07408 1.01536 3.12036 1.07958 -3.11417 -1.00917 3.06015 0.92431 -1.09067 -1.13491 3.01243 0.99746 0.96031 -1.17553 3.09268 3.12526 -1.03596 0.99688 -1.04950 1.07247 3.10531 1.02053 -3.14068 -1.10785 3.13675 1.00504 -1.01910 1.00992 -1.12179 3.13725 -1.02545 3.12602 1.10188 3.13479 1.00514 -1.01865 -1.01446 3.13907 1.11529 1.00811 -1.12154 3.13786 3.14014 -1.01171 1.00798 -1.01258 1.11877 3.13845 1.00837 3.13971 -1.12379 3.14068 1.04300 -1.04418 1.01331 -1.08438 3.11163 -1.01423 -3.11192 1.08409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000010 0.007125 0.001267 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.554738e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 7 9 5 5 6 8 9 13 10 17 18 19 20 21 11 22 23 12 24 25 14 26 27 28 29 30 15 31 32 16 33 34 35 36 37 1.4666 1.4667 1.4673 1.466 1.2828 1.2833 1.5719 1.5461 1.5462 1.5442 1.5208 1.1199 1.0992 1.1129 1.1129 1.0993 1.5446 1.1064 1.1058 1.5449 1.1107 1.1066 1.5451 1.1104 1.1099 1.1041 1.1038 1.1039 1.5458 1.11 1.1105 1.544 1.1092 1.1093 1.1056 1.1065 1.1066 -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 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 7 7 3 3 4 5 5 5 8 8 9 1 1 1 2 2 10 1 1 1 6 6 18 2 2 2 6 6 20 7 7 7 11 11 22 10 10 10 12 12 24 11 11 11 14 14 26 6 6 6 28 28 29 12 12 12 15 15 31 14 14 14 16 16 33 15 15 15 35 35 36 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 9 4 6 6 8 9 13 9 13 13 2 10 17 10 17 17 6 18 19 18 19 19 6 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 111.0733 111.1406 124.7319 117.6071 117.5083 109.1024 109.0464 105.4332 109.8687 111.6775 111.5703 110.2691 108.2456 108.5399 108.4499 108.2147 113.1172 112.1837 105.9438 110.2691 111.0648 107.4331 109.9684 112.1063 110.3626 105.9441 107.4544 111.0051 109.9924 113.0196 107.724 107.6132 110.5098 110.4145 107.3392 112.3606 109.6484 109.04 109.1571 109.7867 106.6867 113.1227 109.4982 109.1899 109.2682 109.2582 106.2736 109.8776 110.8338 110.7775 108.3449 108.3449 108.587 113.258 109.3076 109.3826 109.2219 109.1777 106.2532 112.9818 109.1361 109.1609 109.5387 109.5574 106.2414 111.5421 110.9594 110.9889 107.7827 107.7978 107.5993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 7 9 9 9 7 7 7 3 3 3 4 4 4 5 5 5 9 9 9 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 8 8 8 9 9 9 1 1 1 2 2 2 17 17 17 7 7 7 22 22 22 23 23 23 10 10 10 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 12 12 12 31 31 31 32 32 32 14 14 14 33 33 33 34 34 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 7 7 7 8 8 8 7 7 7 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 10 17 6 18 19 1 10 17 6 20 21 8 9 13 8 9 13 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 28 29 30 28 29 30 28 29 30 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 14 26 27 14 26 27 14 26 27 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 35 36 37 35 36 37 35 36 61.6063 -179.9059 -56.7728 -55.8303 -177.1744 63.8713 -61.6898 179.9476 56.8885 55.8819 -63.8593 177.1079 -31.6417 -151.6461 88.4338 152.6352 32.6309 -87.2893 -70.729 47.6272 167.9268 48.7671 167.1233 -72.5771 173.1213 -68.5226 51.7771 70.7644 -167.8087 -47.5014 -48.7659 72.661 -167.0317 -173.1822 -51.7553 68.552 -179.8744 -60.1601 60.447 -61.5103 58.204 178.8111 61.8851 -178.4006 -57.7935 175.3101 52.9362 -62.5143 -65.0518 172.5742 57.1237 54.9948 -67.3791 177.1703 179.055 -59.3675 57.1039 -60.1415 61.436 177.9074 58.4621 -179.9604 -63.4889 179.6568 57.527 -58.4491 57.7993 -64.3304 179.6934 -58.8177 179.0526 63.0765 179.5995 57.575 -58.3782 -58.1421 179.8333 63.8801 57.7438 -64.2808 179.7661 179.8735 -58.0073 57.7127 -58.0541 64.0651 179.7851 57.7369 179.856 -64.424 179.9298 59.743 -59.8441 58.0367 -62.1502 178.2627 -58.1318 -178.3187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1219999999999 AuxInfo=1/0/N:16,13,15,14,12,11,10,8,9,7,6,5,3,4,1,2/E:(8,9)(13,14)(15,16)/CRV:13.1,14.1/rA:37OOO1O1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s1s2;s1s6;s2s6;s7;s10;s11;s6;s12;s14;s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321525 0.000000 3.322905 4.007522 0.000000 4.007504 3.322738 2.161947 0.000000 3.123599 3.123526 1.215666 1.215653 0.000000 2.467567 2.467533 2.367657 2.367684 1.551067 0.000000 1.439710 1.439722 4.311198 4.311096 3.748564 2.902019 0.000000 1.431346 2.816663 2.737890 3.602265 2.531931 1.546094 2.418396 0.000000 2.816687 1.431347 3.602311 2.737909 2.531952 1.546106 2.418382 2.534929 0.000000 2.356312 2.356306 5.138481 5.138334 4.713994 4.224916 1.522611 3.687345 3.687336 0.000000 3.500280 3.500035 6.576799 6.576529 6.137025 5.434263 2.533454 4.762257 4.762024 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5.800753 2.566720 1.544874 0.000000 3.860556 3.858153 3.171417 3.159815 2.479372 1.544153 4.273255 2.557061 2.555508 5.745213 6.648474 8.102936 0.000000 6.347126 5.399881 8.929707 8.336690 8.280527 7.810331 5.134836 7.547637 6.727509 3.952586 2.578527 1.545120 9.149981 0.000000 7.566655 6.790135 10.089446 9.570666 9.534312 9.184887 6.476619 8.857854 8.168807 5.148050 3.962441 2.581349 10.575884 1.545848 0.000000 8.902964 7.909450 11.416952 10.720332 10.768622 10.356839 7.711117 10.123163 9.214284 6.491801 5.154849 3.960122 11.681137 2.576333 1.544029 0.000000 2.109375 2.105795 4.983704 4.990841 4.338485 3.193354 1.119901 2.632619 2.629839 2.214585 2.824644 4.277598 4.299331 5.300167 6.715931 7.840137 0.000000 2.060398 3.827867 2.415766 3.960091 2.689753 2.195504 3.339245 1.099174 3.486997 4.480507 5.840988 7.046294 2.888125 8.392938 9.627053 10.955962 3.635572 0.000000 2.126225 3.323023 3.810082 4.548365 3.485569 2.158689 2.714188 1.112894 2.846290 4.094859 5.147174 6.527437 2.702419 7.687552 9.051159 10.245104 2.442477 1.811687 0.000000 3.325902 2.126759 4.547035 3.809569 3.485006 2.159067 2.716477 2.847382 1.112923 4.098568 4.494585 6.028208 2.700559 6.824073 8.328834 9.281564 2.440834 3.875749 2.712710 0.000000 3.829145 2.059821 3.955515 2.413378 2.686796 2.194901 3.340105 3.486449 1.099273 4.483576 4.905214 6.294873 2.885688 7.101332 8.521918 9.486357 3.632428 4.325910 3.874818 1.812058 0.000000 2.578518 3.368759 5.616201 6.012852 5.371531 4.848351 2.135733 3.961557 4.542446 1.106367 2.192567 2.826851 6.246297 4.264647 5.298066 6.698726 2.571787 4.544486 4.207357 4.796658 5.393717 0.000000 2.655779 2.614752 4.859426 4.856352 4.509160 4.415686 2.133900 4.015147 3.986863 1.105849 2.190963 2.811931 5.946703 4.257518 5.281701 6.688420 3.099658 4.605550 4.618338 4.593113 4.562455 1.782192 0.000000 4.115353 3.411169 7.032980 6.680507 6.349830 5.516465 2.806330 5.110750 4.532447 2.184796 1.110742 2.178669 6.734171 2.803941 4.249076 5.269386 2.616119 6.039018 5.043113 4.412337 5.190393 2.539258 3.105518 0.000000 4.141538 2.636141 6.422023 5.637116 5.612857 5.108702 2.777510 5.124088 3.940439 2.173843 1.106599 2.183720 6.423653 2.820142 4.259324 5.285260 3.106206 6.059552 5.360482 4.152911 4.286856 3.097335 2.539833 1.778813 0.000000 5.077012 4.987262 7.892645 7.854942 7.510475 7.070981 4.218110 6.437167 6.362443 2.792175 2.182847 1.110418 8.488967 2.180085 2.811506 4.249464 4.493060 7.104850 6.622510 6.545920 6.988597 2.596954 3.127235 2.538401 3.099043 0.000000 5.112089 4.499340 7.369705 7.000636 6.911868 6.767959 4.207827 6.459992 5.961137 2.794428 2.178445 1.109868 8.253867 2.179548 2.808011 4.248344 4.799913 7.136951 6.876992 6.377068 6.351133 3.157262 2.583299 3.093721 2.532296 1.776384 0.000000 4.131461 4.130997 4.146712 4.138162 3.462134 2.182384 4.383088 2.814704 2.815792 5.902940 6.683526 8.190723 1.104095 9.153627 10.625082 11.666877 4.121289 3.288440 2.500292 2.501379 3.290575 6.338298 6.295898 6.585579 6.509630 8.536682 8.485313 0.000000 4.199154 4.681561 2.954941 3.564368 2.711261 2.194369 4.920836 2.802831 3.517593 6.346197 7.406748 8.810131 1.103824 9.953538 11.336395 12.510011 5.005496 2.697281 3.016602 3.733493 3.872350 6.725152 6.480236 7.524264 7.274265 9.109974 8.915766 1.790143 0.000000 4.682595 4.192871 3.580458 2.939789 2.712941 2.193680 4.917553 3.518334 2.796740 6.343632 7.115815 8.567216 1.103857 9.523588 10.959572 11.997785 5.000055 3.876260 3.733287 3.008417 2.689864 6.976676 6.465060 7.252340 6.727846 9.068547 8.662725 1.790169 1.792676 0.000000 6.554530 5.212229 8.877807 8.009618 8.114096 7.697287 5.253612 7.656903 6.481881 4.243868 2.804349 2.180322 8.994403 1.110049 2.179848 2.804195 5.457592 8.555805 7.837627 6.605961 6.693541 4.798826 4.456028 3.122855 2.590833 3.095869 2.536311 9.032022 9.863198 9.243407 0.000000 6.531200 5.643625 9.320256 8.770296 8.633949 7.969967 5.266440 7.642259 6.858070 4.245833 2.811993 2.181604 9.215941 1.110467 2.179586 2.801170 5.195065 8.533263 7.620336 6.774950 7.306383 4.452997 4.794403 2.579488 3.151653 2.535356 3.096345 9.085962 10.044175 9.630164 1.776331 0.000000 7.647446 6.855766 9.913187 9.368572 9.408489 9.243012 6.646109 8.978918 8.278851 5.262589 4.246479 2.808064 10.687573 2.178078 1.109162 2.181693 7.056655 9.690564 9.303022 8.580058 8.558542 5.479868 5.161017 4.780186 4.443806 3.134981 2.577746 10.849411 11.414566 11.029629 2.532026 3.093273 0.000000 7.624150 7.186959 10.307510 10.023631 9.857092 9.468706 6.653674 8.963530 8.574658 5.260986 4.249590 2.806210 10.872437 2.178521 1.109327 2.182057 6.853852 9.667324 9.118358 8.709548 9.044136 5.176164 5.451874 4.443520 4.791086 2.579229 3.126285 10.892594 11.568700 11.353656 3.093678 2.534484 1.774573 0.000000 9.764424 8.873015 12.246292 11.605084 11.655780 11.311234 8.638685 11.035907 10.213151 7.344999 6.095137 4.779715 12.670441 3.539879 2.204562 1.105626 8.814340 11.824486 11.191854 10.322025 10.484888 7.479134 7.464121 6.260482 6.273141 4.938500 4.935797 12.686279 13.471265 12.999235 3.820103 3.818314 2.529607 2.530576 0.000000 9.090873 7.823880 11.414427 10.506680 10.680557 10.313191 7.831152 10.245306 9.078631 6.711098 5.311354 4.283213 11.601779 2.842518 2.197859 1.106487 7.988747 11.120606 10.399295 9.165343 9.226672 7.086321 6.852221 5.486323 5.208262 4.814241 4.472907 11.614413 12.479865 11.818644 2.617487 3.162202 2.547717 3.108244 1.787168 0.000000 9.072330 8.118662 11.761810 11.099506 11.081407 10.518438 7.838807 10.232954 9.352076 6.710949 5.314991 4.282956 11.774619 2.843792 2.198289 1.106562 7.810268 11.101431 10.234618 9.288684 9.682789 6.853750 7.076301 5.194909 5.510519 4.470910 4.812856 11.656285 12.623135 12.124733 3.168058 2.615423 3.108242 2.548197 1.787401 1.785834 0.000000 1.3754477 0.1556605 0.1539687 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= 192 193 193 193 193 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 47985 LenC2= 8100 LenP2D= 25918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.67D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -785.828923215499 -785.894818841881 -0.065895626382 -786.115671064318 -0.220852222437 -783.904855741210 2.210815323108 -786.237437036522 -2.332581295312 -786.274973365998 -0.037536329476 -786.301562672236 -0.026589306238 -786.302996671244 -0.001433999008 -786.303058637785 -0.000061966541 -786.303060914766 -0.000002276981 -786.303067160702 -0.000006245936 -786.302654508372 0.000412652329 -786.302654865445 -0.000000357073 -786.302654850071 0.000000015374 -786.302654885324 -0.000000035253 -786.302654908932 -0.000000023608 -786.302654910498 -0.000000001565 -786.302654910546 -0.000000000049 -786.302654910538 0.000000000009 -786.302654911 19 7.835398067048e+02 -4.159731535324e+03 1.428602500905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13939810e-01 3.77315035e-01 -1.92659797e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012954682 -0.019568702 0.004949287 0.013211170 0.015980238 0.011883964 -0.018427545 -0.090577471 0.021904832 -0.016461389 0.075951688 0.054654295 0.030390566 0.011506873 -0.060344386 0.004318012 0.003734561 -0.018804456 -0.001752300 -0.004641166 0.023868870 -0.008907745 -0.011677379 0.002861948 -0.008837027 0.009873229 0.007126761 0.006086077 -0.000310993 0.000902826 0.001125401 -0.000827758 0.004394520 0.000069033 0.001145302 -0.006154414 -0.011394842 0.000878144 -0.003842221 0.001023543 -0.001135320 0.006064776 0.001135758 0.000008429 -0.000321586 0.005906900 -0.000532055 0.002569890 0.003457178 0.001355797 -0.007197931 -0.005081885 0.008792840 -0.006207883 -0.004889429 0.003316079 -0.005679403 -0.004957282 -0.000841325 -0.006471538 -0.005230936 -0.005673923 -0.009048863 -0.000484814 0.003134453 -0.006137695 -0.000586231 -0.000555940 -0.006817077 0.000462923 -0.001373655 -0.000152087 0.000475140 0.001309825 0.000398314 -0.000229850 -0.001718434 -0.000607433 -0.000218114 0.001837210 0.000121139 0.004095370 0.000503301 -0.003006406 -0.000331032 -0.003625511 0.001276642 -0.000285262 0.002871871 0.002542745 -0.000042469 0.002166834 0.000312290 -0.000053271 -0.002136524 -0.000557850 -0.000870465 0.001148838 0.000102102 -0.000921437 -0.001074527 -0.000366519 0.006095040 -0.000727656 0.003322046 -0.000379022 0.006352036 -0.002637328 -0.000464446 -0.004869210 -0.004902174 0.090577471 0.015437696 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -786.327891201390 -786.327921565621 -0.000030364231 -786.327921665069 -0.000000099448 -786.327920472313 0.000001192756 -786.327921922262 -0.000001449949 -786.327921957340 -0.000000035079 -786.327921957427 -0.000000000087 -786.327921957432 -0.000000000005 -786.327921957 8 7.826079400590e+02 -4.142171282317e+03 1.420486479968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.221111 -0.221086 -0.180950 -0.180944 0.127560 0.271372 0.030094 -0.392011 -0.392053 -0.443194 -0.415756 -0.362861 -0.736013 -0.361449 -0.359164 -0.709956 0.212205 0.270654 0.192954 0.192996 0.270658 0.233846 0.233861 0.199300 0.199301 0.194802 0.194812 0.230317 0.248454 0.248450 0.191639 0.191642 0.198158 0.198153 0.219086 0.213118 0.213113 0.00000 -10.00336 -9.98925 -9.96969 -9.96937 -9.92828 -9.89589 -9.89003 -9.88631 -9.88594 -9.88433 -9.87746 -1.11668 -0.98828 -0.96377 -0.92507 -0.79418 -0.73038 -0.70569 -0.67024 -0.64784 -0.64078 -0.63233 -0.59322 -0.55349 -0.52150 -0.51528 -0.50990 -0.48962 -0.47304 -0.47072 -0.44946 -0.44561 -0.42165 -0.42058 -0.40830 -0.39910 -0.39005 -0.38399 -0.38108 -0.37508 -0.36552 -0.35927 -0.34504 -0.33954 -0.32955 -0.30902 -0.30143 -0.29545 -0.28640 -0.27972 -0.27851 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13243 0.85927 0.95032 0.91268 0.95453 1.22581 1.22410 0.16734 0.40927 0.38213 1.13242 0.85928 0.94962 0.91250 1.08784 1.04585 1.27176 0.32072 0.22954 0.41422 1.13276 0.85881 0.99222 0.93423 1.00715 1.10416 1.17493 0.33381 0.30604 0.35336 1.13276 0.85881 0.99205 0.93439 1.07950 0.90997 1.29684 0.36696 0.20392 0.42407 1.15976 0.83048 0.90773 0.60700 0.94574 0.93651 0.99741 0.27074 0.04054 0.17110 1.17449 0.81386 0.74700 0.47297 0.89332 0.90599 0.72494 0.01021 0.00836 -0.00316 1.17460 0.81394 0.76271 0.52477 0.84417 0.69674 0.92831 0.01569 0.02839 0.19022 1.17438 0.81407 0.74176 0.63321 0.78367 0.88775 0.92712 0.10494 0.11857 0.18442 1.17438 0.81407 0.74218 0.63187 0.74848 0.94767 0.90242 0.05491 0.19761 0.15019 1.17425 0.81414 0.72538 0.63498 0.85173 0.91970 0.91004 0.05493 0.19044 0.17176 1.17429 0.81424 0.72290 0.62045 0.85481 0.91397 0.88896 0.05794 0.18200 0.14732 1.17431 0.81423 0.72408 0.61871 0.85943 0.90049 0.89290 0.04608 0.16903 0.16532 1.17421 0.81432 0.72262 0.72280 0.87318 0.94323 0.90672 0.14722 0.22771 0.16947 1.17432 0.81423 0.72467 0.61324 0.85998 0.90020 0.88949 0.04411 0.17637 0.15892 1.17431 0.81428 0.72460 0.60682 0.85435 0.90141 0.89329 0.05374 0.16916 0.16387 1.17426 0.81436 0.72496 0.68420 0.88725 0.90462 0.90679 0.17499 0.21093 0.21383 0.51526 0.29934 0.50962 0.21717 0.51025 0.30530 0.51016 0.30462 0.50965 0.21808 0.51003 0.27459 0.50874 0.25649 0.51376 0.30683 0.51186 0.25977 0.51370 0.29911 0.51333 0.28973 0.50680 0.27077 0.50666 0.24593 0.50660 0.24602 0.51337 0.29477 0.51356 0.30054 0.51405 0.28882 0.51418 0.29134 0.51138 0.27278 0.51090 0.27847 0.51099 0.28023 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.217888 -0.223764 -0.197473 -0.199290 0.132976 0.252034 0.020454 -0.369906 -0.363784 -0.447354 -0.376883 -0.364557 -0.701483 -0.355524 -0.355823 -0.696191 0.185407 0.273217 0.184450 0.185222 0.272263 0.215385 0.234777 0.179411 0.228371 0.187192 0.196939 0.222426 0.247402 0.247377 0.191857 0.185904 0.197129 0.194476 0.215849 0.210627 0.208774 0.00000 -4.94094226e-02 -2.97063218e-01 -2.13086761e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1256 -0.7551 -5.4161 5.4699 -93.3377 -102.3061 -99.8456 -0.0434 17.9401 -1.6245 5.1587 -3.8096 -1.3491 -0.0434 17.9401 -1.6245 -83.8392 -43.2102 -9.0762 -11.0890 -22.3656 -53.7261 -4.5093 -17.4079 -8.4635 11.2682 -8418.8481 -616.3747 -538.9785 59.4810 225.7915 97.9675 -22.8208 31.2682 -5.6868 -1515.9611 -1553.5136 -204.7070 -20.1818 25.3061 35.8086 0 -786.327922 9.521E-9 2.016E-5 3.8353954,-2.8323587,-1.0030367,-0.0323001,13.3380252,-1.2078107 C01 [X(C11H21N1O4)] -0.0494094 -0.2970632 -2.1308676 @ -0.000028747 -0.000004431 -0.000006955 0.000031717 -0.000012105 -0.000022860 -0.000051001 -0.000064429 0.000072000 -0.000004339 0.000002053 0.000010748 0.000061510 0.000076466 -0.000102908 -0.000022281 0.000008722 0.000022730 -0.000034910 0.000040761 0.000020609 0.000043492 -0.000023985 0.000031120 -0.000007220 -0.000013394 0.000005049 0.000010768 0.000000984 0.000011682 0.000006635 -0.000003411 0.000000817 -0.000000958 -0.000000445 -0.000014912 -0.000007499 0.000003707 -0.000005667 -0.000003795 -0.000003939 0.000004246 0.000007665 0.000003079 -0.000008782 -0.000001263 -0.000001837 0.000001597 0.000008084 -0.000010119 -0.000004627 0.000000139 0.000006482 0.000001274 -0.000009757 -0.000007948 0.000002398 0.000000920 -0.000003863 -0.000003531 -0.000003762 -0.000005399 0.000001929 0.000000084 -0.000004964 0.000000823 -0.000003171 0.000008769 -0.000006894 -0.000006414 0.000001701 0.000002952 0.000006693 -0.000000044 -0.000006406 -0.000003151 -0.000001022 0.000004553 0.000000624 0.000008807 0.000005552 0.000005518 -0.000002030 -0.000001157 0.000004287 -0.000005301 0.000006114 0.000000012 -0.000002488 0.000000655 -0.000000272 0.000001929 -0.000005585 0.000001520 -0.000001014 -0.000000963 -0.000003925 0.000007594 0.000001624 0.000001340 0.000001955 0.000000349 0.000005204 -0.000003411 -0.000003793 -0.000004065 0.000004533 -0.000006722 0.000000320 -0.000001963 -0.000007058 210.1219999999999 AuxInfo=1/0/N:16,13,15,14,12,11,10,8,9,7,6,5,3,4,1,2/E:(8,9)(13,14)(15,16)/CRV:13.1,14.1/rA:37OOO1O1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s1s2;s1s6;s2s6;s7;s10;s11;s6;s12;s14;s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000221985 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:16,13,15,14,12,11,10,8,9,7,6,5,3,4,1,2/E:(8,9)(13,14)(15,16)/CRV:13.1,14.1/rA:37OOO1O1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s1s2;s1s6;s2s6;s7;s10;s11;s6;s12;s14;s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8575.inp" -scrdir="/scratch/" chk=000221985-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 000221985 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000047 0.099802 0.027953 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.696041e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1152.7488968060 202 468 202 63 63 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 37 37 37 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 0 210.1219999999999 AuxInfo=1/0/N:16,13,15,14,12,11,10,8,9,7,6,5,3,4,1,2/E:(8,9)(13,14)(15,16)/CRV:13.1,14.1/rA:37OOO1O1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s1s2;s1s6;s2s6;s7;s10;s11;s6;s12;s14;s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.407219 0.000000 3.284301 4.029895 0.000000 4.042712 3.294280 2.273383 0.000000 3.090972 3.088582 1.282818 1.283286 0.000000 2.500848 2.499160 2.446535 2.445661 1.571938 0.000000 1.466568 1.467286 4.274393 4.286593 3.681202 2.892555 0.000000 1.466741 2.870093 2.782169 3.676382 2.540104 1.546099 2.418480 0.000000 2.872003 1.465980 3.672416 2.784687 2.539289 1.546184 2.419418 2.531015 0.000000 2.420803 2.424496 5.213842 5.230910 4.766056 4.293236 1.520806 3.743572 3.746046 0.000000 3.819011 2.998817 6.509480 6.105520 5.864651 5.288131 2.556528 4.971228 4.339449 1.544608 0.000000 4.985964 4.391924 7.600595 7.263116 7.076813 6.682624 3.928884 6.285814 5.800754 2.566720 1.544875 0.000000 3.860556 3.858153 3.171417 3.159815 2.479371 1.544152 4.273255 2.557061 2.555507 5.745214 6.648474 8.102937 0.000000 6.347126 5.399881 8.929708 8.336690 8.280528 7.810331 5.134836 7.547637 6.727509 3.952585 2.578527 1.545120 9.149982 0.000000 7.566655 6.790135 10.089446 9.570666 9.534313 9.184887 6.476619 8.857854 8.168808 5.148049 3.962441 2.581349 10.575884 1.545848 0.000000 8.902964 7.909450 11.416953 10.720332 10.768622 10.356839 7.711117 10.123162 9.214285 6.491800 5.154849 3.960122 11.681137 2.576333 1.544029 0.000000 2.109375 2.105795 4.983704 4.990841 4.338485 3.193353 1.119902 2.632619 2.629839 2.214586 2.824644 4.277599 4.299331 5.300167 6.715931 7.840137 0.000000 2.060398 3.827867 2.415766 3.960091 2.689752 2.195504 3.339244 1.099174 3.486996 4.480507 5.840987 7.046295 2.888125 8.392938 9.627053 10.955961 3.635571 0.000000 2.126226 3.323024 3.810083 4.548365 3.485570 2.158689 2.714188 1.112894 2.846290 4.094860 5.147174 6.527438 2.702419 7.687553 9.051159 10.245105 2.442477 1.811687 0.000000 3.325902 2.126758 4.547035 3.809569 3.485005 2.159067 2.716477 2.847382 1.112923 4.098568 4.494585 6.028209 2.700559 6.824073 8.328834 9.281564 2.440834 3.875749 2.712711 0.000000 3.829145 2.059821 3.955515 2.413378 2.686795 2.194901 3.340104 3.486449 1.099273 4.483576 4.905214 6.294874 2.885688 7.101332 8.521918 9.486357 3.632428 4.325910 3.874818 1.812058 0.000000 2.578518 3.368759 5.616201 6.012852 5.371531 4.848350 2.135733 3.961556 4.542447 1.106367 2.192567 2.826851 6.246297 4.264647 5.298066 6.698726 2.571787 4.544485 4.207358 4.796658 5.393716 0.000000 2.655779 2.614752 4.859426 4.856352 4.509161 4.415685 2.133899 4.015147 3.986862 1.105848 2.190964 2.811931 5.946703 4.257518 5.281701 6.688421 3.099658 4.605550 4.618338 4.593112 4.562455 1.782191 0.000000 4.115353 3.411169 7.032980 6.680506 6.349830 5.516465 2.806330 5.110750 4.532448 2.184796 1.110741 2.178669 6.734171 2.803941 4.249076 5.269386 2.616119 6.039018 5.043113 4.412337 5.190392 2.539259 3.105518 0.000000 4.141539 2.636141 6.422024 5.637116 5.612858 5.108702 2.777511 5.124088 3.940439 2.173843 1.106599 2.183721 6.423654 2.820142 4.259324 5.285260 3.106207 6.059552 5.360483 4.152911 4.286856 3.097336 2.539834 1.778813 0.000000 5.077013 4.987262 7.892646 7.854942 7.510476 7.070981 4.218111 6.437167 6.362444 2.792175 2.182848 1.110418 8.488967 2.180085 2.811505 4.249464 4.493061 7.104851 6.622511 6.545921 6.988597 2.596955 3.127235 2.538401 3.099043 0.000000 5.112089 4.499341 7.369706 7.000636 6.911869 6.767959 4.207827 6.459992 5.961137 2.794428 2.178446 1.109869 8.253867 2.179549 2.808011 4.248344 4.799914 7.136951 6.876993 6.377068 6.351133 3.157263 2.583299 3.093721 2.532297 1.776385 0.000000 4.131461 4.130997 4.146713 4.138162 3.462134 2.182384 4.383087 2.814705 2.815792 5.902940 6.683526 8.190723 1.104095 9.153627 10.625081 11.666876 4.121289 3.288440 2.500292 2.501379 3.290574 6.338298 6.295898 6.585579 6.509630 8.536682 8.485313 0.000000 4.199155 4.681561 2.954942 3.564368 2.711260 2.194369 4.920836 2.802831 3.517593 6.346198 7.406748 8.810131 1.103824 9.953539 11.336396 12.510011 5.005496 2.697282 3.016603 3.733494 3.872350 6.725152 6.480236 7.524264 7.274266 9.109975 8.915766 1.790143 0.000000 4.682596 4.192871 3.580458 2.939789 2.712941 2.193680 4.917553 3.518334 2.796740 6.343633 7.115815 8.567216 1.103857 9.523589 10.959573 11.997785 5.000055 3.876260 3.733287 3.008417 2.689864 6.976677 6.465060 7.252341 6.727847 9.068548 8.662726 1.790169 1.792675 0.000000 6.554530 5.212228 8.877808 8.009618 8.114096 7.697287 5.253613 7.656902 6.481882 4.243868 2.804349 2.180322 8.994403 1.110049 2.179849 2.804195 5.457592 8.555805 7.837628 6.605961 6.693541 4.798826 4.456028 3.122854 2.590832 3.095869 2.536311 9.032021 9.863198 9.243407 0.000000 6.531200 5.643626 9.320257 8.770296 8.633950 7.969967 5.266440 7.642259 6.858070 4.245833 2.811993 2.181605 9.215942 1.110467 2.179586 2.801170 5.195065 8.533263 7.620337 6.774950 7.306383 4.452997 4.794403 2.579488 3.151654 2.535356 3.096345 9.085962 10.044176 9.630165 1.776331 0.000000 7.647447 6.855766 9.913188 9.368571 9.408489 9.243012 6.646109 8.978918 8.278851 5.262589 4.246479 2.808064 10.687573 2.178078 1.109162 2.181693 7.056656 9.690564 9.303023 8.580058 8.558542 5.479868 5.161018 4.780186 4.443806 3.134981 2.577747 10.849411 11.414567 11.029629 2.532026 3.093274 0.000000 7.624150 7.186959 10.307511 10.023630 9.857092 9.468706 6.653674 8.963530 8.574659 5.260986 4.249590 2.806210 10.872437 2.178521 1.109326 2.182057 6.853852 9.667324 9.118358 8.709548 9.044136 5.176164 5.451874 4.443520 4.791086 2.579229 3.126285 10.892594 11.568701 11.353656 3.093678 2.534484 1.774573 0.000000 9.764424 8.873015 12.246292 11.605084 11.655781 11.311235 8.638685 11.035907 10.213151 7.344999 6.095138 4.779715 12.670442 3.539879 2.204562 1.105627 8.814340 11.824486 11.191855 10.322026 10.484888 7.479134 7.464121 6.260482 6.273141 4.938500 4.935797 12.686279 13.471265 12.999236 3.820104 3.818315 2.529607 2.530576 0.000000 9.090873 7.823881 11.414428 10.506680 10.680557 10.313191 7.831153 10.245306 9.078632 6.711098 5.311355 4.283213 11.601780 2.842519 2.197860 1.106487 7.988748 11.120606 10.399296 9.165343 9.226672 7.086322 6.852221 5.486323 5.208262 4.814241 4.472907 11.614413 12.479866 11.818645 2.617487 3.162203 2.547717 3.108244 1.787169 0.000000 9.072331 8.118663 11.761811 11.099506 11.081407 10.518439 7.838808 10.232954 9.352077 6.710949 5.314991 4.282956 11.774620 2.843792 2.198290 1.106562 7.810269 11.101431 10.234619 9.288684 9.682789 6.853751 7.076302 5.194909 5.510519 4.470910 4.812857 11.656285 12.623135 12.124734 3.168058 2.615424 3.108242 2.548197 1.787401 1.785835 0.000000 C11H21NO4 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 0 210.1219999999999 AuxInfo=1/0/N:16,13,15,14,12,11,10,8,9,7,6,5,3,4,1,2/E:(8,9)(13,14)(15,16)/CRV:13.1,14.1/rA:37OOO1O1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s1s2;s1s6;s2s6;s7;s10;s11;s6;s12;s14;s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3754476 0.1556605 0.1539687 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= 47985 LenC2= 8100 LenP2D= 25918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.67D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 193 193 193 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -785.845895480424 -785.919552604308 -0.073657123884 -786.159857532953 -0.240304928645 -783.989949397855 2.169908135098 -786.260496481763 -2.270547083907 -786.274375713800 -0.013879232037 -786.217291458523 0.057084255277 -786.312002603616 -0.094711145093 -786.327177989434 -0.015175385818 -786.327909203294 -0.000731213860 -786.327975817589 -0.000066614295 -786.327900142847 0.000075674742 -786.327896125748 0.000004017099 -786.327900519622 -0.000004393874 -786.327900610508 -0.000000090886 -786.327900647967 -0.000000037459 -786.327900656416 -0.000000008449 -786.327900656827 -0.000000000412 -786.327900656893 -0.000000000066 -786.327900656927 -0.000000000033 -786.327900657 20 7.826078899428e+02 -4.142171149089e+03 1.420486461683e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 939524096 MDV= 729183541 LenX= 729183541 LenY= 729142296 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= 20503 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390233. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 1.98D+02 8.62D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 6.82D+01 3.24D+00. 111 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 2.81D-01 6.19D-02. 111 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 1.27D-04 8.99D-04. 56 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 8.32D-09 7.89D-06. 3 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 7.63D-13 1.16D-07. 1 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 3.10D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 504 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.811 -3.683 126.015 0.894 3.788 122.715 213.092 -19.498 265.718 -10.522 26.432 221.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2025.900S Fri Dec 1 08:40:17 2017 -18.80853 -18.80840 -18.78237 -18.78207 -14.20875 -10.00336 -9.98924 -9.96969 -9.96937 -9.92828 -9.89590 -9.89002 -9.88631 -9.88593 -9.88433 -9.87746 -1.11668 -0.98829 -0.96377 -0.92507 -0.79417 -0.73038 -0.70569 -0.67024 -0.64784 -0.64077 -0.63233 -0.59322 -0.55349 -0.52150 -0.51528 -0.50990 -0.48962 -0.47304 -0.47072 -0.44946 -0.44561 -0.42165 -0.42057 -0.40830 -0.39910 -0.39005 -0.38398 -0.38108 -0.37507 -0.36552 -0.35926 -0.34504 -0.33953 -0.32955 -0.30902 -0.30143 -0.29545 -0.28640 -0.27972 -0.27851 -0.27538 -0.27133 -0.26705 -0.25702 -0.24497 -0.23694 -0.22807 -0.12869 0.02459 0.03626 0.04549 0.06348 0.08769 0.08880 0.09479 0.09724 0.10365 0.11174 0.11802 0.11868 0.13484 0.13911 0.14659 0.14931 0.15126 0.15192 0.15613 0.16178 0.16630 0.17044 0.17674 0.18069 0.18194 0.18604 0.18958 0.19606 0.19826 0.20296 0.20871 0.22377 0.22996 0.23129 0.24143 0.24353 0.24931 0.25038 0.26135 0.27246 0.28109 0.30134 0.30570 0.30912 0.31158 0.31897 0.32315 0.33020 0.34227 0.34486 0.35229 0.36181 0.36724 0.36830 0.38124 0.38683 0.40903 0.42929 0.43386 0.44698 0.45954 0.48390 0.49069 0.50235 0.50917 0.52425 0.52900 0.53677 0.55188 0.55351 0.57122 0.61304 0.61976 0.65727 0.71046 0.72605 0.73347 0.74842 0.77711 0.79687 0.81538 0.84306 0.86447 0.87145 0.89018 0.90780 0.92031 0.94236 0.95113 0.96592 0.98752 0.99004 0.99836 1.00409 1.02026 1.02836 1.05112 1.05596 1.08546 1.08663 1.10403 1.11141 1.11527 1.13311 1.14551 1.14958 1.17159 1.17384 1.17695 1.19599 1.20760 1.26622 1.27665 1.28972 1.33790 1.38592 1.47418 1.52083 1.61419 1.70049 1.75323 1.80754 22.41877 22.48179 22.53205 22.56148 22.58669 22.60019 22.62425 22.62737 22.65966 22.68121 22.68849 31.27875 41.45033 41.52835 41.54012 41.54690 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.217791 -0.223667 -0.197457 -0.199268 0.132934 0.251975 0.020193 -0.369853 -0.363788 -0.447332 -0.376777 -0.364515 -0.701402 -0.355436 -0.355854 -0.696103 0.185432 0.273206 0.184472 0.185224 0.272265 0.215370 0.234764 0.179386 0.228324 0.187160 0.196918 0.222403 0.247381 0.247355 0.191821 0.185874 0.197130 0.194470 0.215832 0.210605 0.208748 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N C C C C C C C C C C C -0.217791 -0.223667 -0.197457 -0.199268 0.132934 0.251975 0.205626 0.087825 0.093701 0.002801 0.030933 0.019563 0.015738 0.022259 0.035745 -0.060918 0.00000 3.44734232e-02 -8.65003363e-01 1.97025192e+00 1.69810866e+02 -3.68345677e+00 1.26014668e+02 8.94472370e-01 3.78769625e+00 1.22714711e+02 -20.8997 -11.5095 -0.0005 0.0005 0.0009 6.4227 14.7686 20.5224 26.3691 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4901 17.9911 26.3321 45.3431 56.8806 86.3291 104.7626 131.4152 135.9128 165.1928 183.4005 190.2990 225.4177 229.9672 253.7031 263.8297 303.7344 332.2594 368.3689 408.2393 413.5970 456.6742 484.2175 518.2688 541.1679 547.5405 614.5820 686.0525 721.4491 732.1139 764.1968 765.1808 819.5310 841.8764 881.1330 889.5267 893.8541 897.6543 962.8818 980.8998 984.2943 993.4229 1010.0927 1037.6645 1046.0925 1068.6422 1080.6331 1088.3120 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