Gaussian 09 GINC-KIMIK2025 CBGUSER 000019711 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:15,10,7,8,11,12,14,6,9,5,13,4,3,2,1/E:(3,4)(5,6)/CRV:11.3,15.1/rA:42O1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s3;s3;s5;s6;s2;s2;s1s9;s13;s14;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31610.inp" -scrdir="/scratch/" chk=000019711.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 000019711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 14 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 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 13 4 11 12 4 5 7 8 6 16 9 17 18 10 19 20 21 22 23 24 25 26 13 27 28 29 30 31 32 33 34 35 36 37 14 15 38 39 40 41 42 1.231 1.4686 1.4603 1.4603 1.5766 1.5635 1.547 1.5472 1.5473 1.0998 1.5287 1.0821 1.0963 1.5271 1.095 1.0915 1.0919 1.0893 1.0935 1.0957 1.0948 1.0951 1.5169 1.0921 1.0928 1.0921 1.0993 1.0915 1.1021 1.0905 1.0885 1.0962 1.097 1.0957 1.5191 1.5182 1.0942 1.0956 1.0949 1.0942 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 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 4 4 11 4 4 4 5 5 7 2 2 2 3 3 6 3 3 3 9 9 17 4 4 4 10 10 19 3 3 3 21 21 22 3 3 3 24 24 25 5 5 5 13 13 27 6 6 6 29 29 30 2 2 2 32 32 33 2 2 2 35 35 36 1 1 9 13 13 13 15 15 38 14 14 14 40 40 41 2 2 2 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 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 14 14 14 15 15 15 15 15 15 11 12 12 5 7 8 7 8 8 3 6 16 6 16 16 9 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 9 14 14 15 38 39 38 39 39 40 41 42 41 42 42 110.2223 110.2377 110.7006 112.2575 111.7697 109.9455 106.9625 108.3691 107.336 112.3752 108.1324 107.7731 114.3968 106.0744 107.7915 115.7051 110.5186 110.1003 101.7355 108.8547 109.5556 113.2492 110.4728 115.2596 103.9459 106.9544 106.1186 113.723 114.5994 111.3667 112.1471 103.2308 100.3407 110.8209 112.3372 112.0223 108.2736 107.4197 105.6875 110.3574 110.8518 113.9121 108.4207 105.8133 107.2165 112.5084 107.6098 114.1644 102.9592 113.7414 104.6772 107.9284 110.9459 119.7398 99.8256 102.4013 113.4413 111.9637 108.7079 114.4569 105.6257 109.3661 106.1821 120.7291 122.6318 116.62 112.5934 110.3389 107.4794 109.0997 110.4111 106.7483 110.9776 110.5452 110.7489 108.3236 107.6716 108.471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 4 4 4 12 12 12 4 4 4 11 11 11 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 2 2 2 3 3 3 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 27 27 28 28 1 1 1 9 9 9 13 13 13 38 38 38 39 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 6 16 3 6 16 32 33 34 32 33 34 35 36 37 35 36 37 2 6 16 2 6 16 2 6 16 9 17 18 9 17 18 9 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 10 19 20 10 19 20 10 19 20 13 27 28 13 27 28 13 27 28 29 30 31 29 30 31 29 30 31 1 14 1 14 1 14 15 38 39 15 38 39 40 41 42 40 41 42 40 41 42 -61.608 65.6091 -178.1205 175.892 -56.8909 59.3794 -153.9372 97.648 -37.5266 -31.7098 -140.1246 84.7008 -46.8663 -163.1745 78.319 -169.0846 74.6072 -43.8993 -177.5013 58.7009 -59.9751 62.3077 -61.4901 179.8339 -56.7872 179.4151 60.739 174.6608 -70.4299 50.7372 -62.3969 52.5123 173.6794 53.0412 167.9504 -70.8825 43.2024 -87.6469 159.3301 -80.0424 149.1083 36.0853 163.8307 32.9813 -80.0417 -67.6591 171.0805 52.2953 55.3707 -65.8898 175.325 170.5651 49.3047 -69.4806 174.6059 58.4774 -61.7764 -59.353 -175.4816 64.2646 58.3475 -57.781 -178.0348 -177.5184 -57.3862 63.6348 62.6592 -177.2086 -56.1876 -52.9477 67.1846 -171.7944 99.9612 -147.3198 -31.6126 -140.1101 -27.3912 88.316 -28.1006 84.6184 -159.6744 -59.79 121.7574 178.6259 0.1733 63.8817 -114.5709 60.6263 -177.2175 -61.1814 -120.9531 1.2031 117.2391 -59.8417 179.9419 59.6904 177.3051 57.0887 -63.1628 60.289 -59.9275 179.8211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51117 LenC2= 9663 LenP2D= 31349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.52D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00087 0.00200 0.00226 0.00300 0.00327 0.00389 0.00450 0.00472 0.00619 0.00858 0.00998 0.01201 0.02270 0.02596 0.03221 0.03539 0.03838 0.04094 0.04330 0.04707 0.04777 0.04892 0.05034 0.05173 0.05278 0.05326 0.05416 0.05487 0.05506 0.05598 0.05627 0.05713 0.05833 0.06104 0.06654 0.06831 0.07096 0.07239 0.07503 0.07552 0.09056 0.09126 0.09443 0.09712 0.12561 0.12858 0.12961 0.13270 0.15140 0.15633 0.15744 0.15854 0.15919 0.15954 0.15990 0.16003 0.16009 0.16011 0.16019 0.16027 0.16041 0.16102 0.16152 0.16269 0.16453 0.16588 0.16827 0.17036 0.19686 0.21238 0.21538 0.21924 0.22709 0.23662 0.24192 0.24850 0.25770 0.27100 0.28021 0.28393 0.29072 0.29855 0.30161 0.30458 0.30769 0.31252 0.33037 0.33347 0.33554 0.33668 0.33705 0.33971 0.34072 0.34101 0.34155 0.34180 0.34196 0.34249 0.34269 0.34292 0.34342 0.34423 0.34448 0.34488 0.34563 0.34613 0.34753 0.34764 0.34838 0.34884 0.35040 0.35364 0.35644 0.36596 0.36999 0.37974 0.39188 0.43104 0.88038 RFO step: Lambda=-1.30369750D-08. 1 2 3 0.00183600 0.00000393 0.00000000 0.00000317 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 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.38186 2.83522 2.78772 2.78513 3.01872 2.96674 2.93864 2.93484 2.95997 2.09906 2.91816 2.08401 2.09658 2.92126 2.09731 2.09127 2.08903 2.08699 2.09009 2.08738 2.09200 2.08248 2.89980 2.09061 2.09992 2.08645 2.09083 2.09083 2.09114 2.08347 2.11318 2.08782 2.09103 2.11848 2.89449 2.90593 2.10084 2.09720 2.08620 2.08734 2.08464 2.03921 1.98655 1.95132 1.85980 1.96542 1.91811 1.92191 1.89327 1.90384 1.97593 1.93777 1.81454 2.02433 1.83102 1.85990 2.03136 1.92685 1.88576 1.87515 1.88615 1.85004 2.04724 1.85710 1.91662 1.87704 1.90676 1.84796 1.95588 1.94921 1.93311 1.87953 1.87968 1.86229 1.93723 1.92769 1.95029 1.89725 1.86275 1.88629 1.97370 1.95850 1.92386 1.90312 1.84913 1.84822 1.96639 1.92419 1.94475 1.87061 1.87635 1.87766 1.90233 1.92950 1.99424 1.87738 1.87390 1.88236 1.91804 1.90847 1.99836 1.88271 1.88153 1.87096 2.12990 2.12631 2.02693 1.99332 1.86420 1.89013 1.93047 1.94597 1.83088 1.93626 1.93461 1.93162 1.89337 1.86813 1.89798 -1.38770 0.92486 2.91848 2.57913 -1.39149 0.60212 2.95880 0.89877 -1.22836 -0.99224 -3.05226 1.10379 -0.90271 -2.96615 1.21757 3.02283 0.95938 -1.14007 -2.48742 1.52612 -0.52041 1.68684 -0.58280 -2.62933 -0.43948 -2.70912 1.52754 -3.11137 -0.96843 1.04737 -0.97481 1.16814 -3.09925 1.10748 -3.03276 -1.01696 1.16649 -0.94411 -3.01719 -0.90648 -3.01708 1.19303 -2.98232 1.19027 -0.88281 -0.95446 -3.06007 1.12267 1.07252 -1.03310 -3.13354 -3.11707 1.06050 -1.03994 2.80049 0.69963 -1.29281 -1.19493 2.98739 0.99495 0.83548 -1.26538 3.02536 3.00225 -1.11922 0.93608 0.83257 2.99429 -1.23360 -1.15670 1.00501 3.06031 1.22955 -2.96478 -0.88118 -2.96328 -0.87443 1.20917 -0.96521 1.12364 -3.07594 -0.47405 2.67747 -2.66586 0.48566 1.63508 -1.49658 -0.17139 1.96861 -2.35090 2.96030 -1.18289 0.78078 -1.08450 3.09398 0.98657 3.09522 0.99052 -1.11689 1.06507 -1.03964 3.13614 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00028 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00010 -0.00009 -0.00008 -0.00018 -0.00020 -0.00022 -0.00017 -0.00019 -0.00021 -0.00011 -0.00013 -0.00014 -0.00004 -0.00011 -0.00009 -0.00001 -0.00008 -0.00006 -0.00004 -0.00010 -0.00008 0.00065 0.00062 0.00054 0.00055 0.00052 0.00044 0.00060 0.00057 0.00049 -0.00009 -0.00007 -0.00006 -0.00007 -0.00005 -0.00004 -0.00005 -0.00003 -0.00002 0.00118 0.00124 0.00118 0.00123 0.00131 0.00136 0.00005 0.00011 0.00010 0.00000 0.00006 0.00005 0.00028 0.00026 0.00028 0.00021 0.00019 0.00020 0.00021 0.00019 0.00020 0.00001 0.00002 0.00000 0.00000 0.00005 -0.00002 -0.00002 -0.00004 0.00003 0.00000 -0.00008 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00005 0.00003 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00005 0.00006 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00003 0.00002 -0.00001 0.00000 -0.00006 -0.00002 0.00010 0.00000 0.00008 -0.00003 0.00000 0.00002 -0.00002 -0.00006 0.00001 -0.00002 0.00002 0.00010 -0.00001 -0.00011 -0.00001 -0.00006 0.00006 0.00005 -0.00002 -0.00001 0.00001 -0.00008 -0.00003 0.00004 0.00005 0.00002 0.00001 0.00005 -0.00005 0.00001 -0.00002 0.00000 0.00012 -0.00001 0.00010 -0.00008 0.00001 -0.00015 -0.00001 0.00004 0.00001 0.00000 -0.00005 0.00001 -0.00004 -0.00001 0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00007 -0.00006 -0.00001 -0.00003 0.00004 0.00004 -0.00006 -0.00004 0.00007 -0.00005 -0.00004 0.00004 0.00005 0.00003 -0.00002 -0.00026 -0.00018 -0.00027 -0.00033 -0.00025 -0.00034 0.00025 0.00025 0.00025 0.00029 0.00030 0.00030 -0.00008 -0.00008 -0.00011 -0.00017 -0.00017 -0.00020 -0.00003 -0.00009 -0.00001 0.00000 -0.00006 0.00002 0.00004 -0.00002 0.00006 0.00050 0.00062 0.00049 0.00048 0.00061 0.00047 0.00053 0.00065 0.00052 -0.00039 -0.00039 -0.00035 -0.00037 -0.00037 -0.00033 -0.00048 -0.00048 -0.00043 -0.00022 -0.00027 -0.00027 -0.00021 -0.00027 -0.00026 -0.00018 -0.00023 -0.00023 -0.00034 -0.00035 -0.00033 -0.00024 -0.00024 -0.00022 -0.00029 -0.00030 -0.00028 0.00180 0.00178 0.00164 0.00174 0.00171 0.00158 0.00183 0.00180 0.00167 0.00034 0.00037 0.00041 0.00029 0.00031 0.00036 0.00029 0.00031 0.00035 0.00259 0.00262 0.00258 0.00261 0.00278 0.00281 -0.00035 -0.00042 -0.00030 -0.00038 -0.00045 -0.00033 0.00151 0.00151 0.00154 0.00153 0.00153 0.00156 0.00151 0.00151 0.00154 2.38187 2.83524 2.78771 2.78513 3.01877 2.96672 2.93861 2.93480 2.96000 2.09906 2.91807 2.08400 2.09657 2.92128 2.09732 2.09128 2.08901 2.08701 2.09008 2.08738 2.09201 2.08250 2.89975 2.09064 2.09994 2.08648 2.09082 2.09084 2.09113 2.08349 2.11315 2.08781 2.09103 2.11848 2.89454 2.90599 2.10082 2.09721 2.08619 2.08734 2.08464 2.03927 1.98652 1.95134 1.85979 1.96542 1.91804 1.92189 1.89337 1.90384 1.97600 1.93775 1.81454 2.02435 1.83100 1.85984 2.03137 1.92683 1.88578 1.87525 1.88614 1.84993 2.04723 1.85703 1.91667 1.87709 1.90674 1.84795 1.95589 1.94913 1.93307 1.87956 1.87973 1.86231 1.93724 1.92775 1.95024 1.89727 1.86274 1.88629 1.97382 1.95849 1.92396 1.90304 1.84914 1.84807 1.96638 1.92423 1.94475 1.87061 1.87630 1.87767 1.90229 1.92949 1.99426 1.87741 1.87393 1.88236 1.91802 1.90847 1.99837 1.88271 1.88152 1.87098 2.12997 2.12625 2.02692 1.99329 1.86424 1.89017 1.93040 1.94592 1.83095 1.93621 1.93457 1.93166 1.89342 1.86815 1.89795 -1.38796 0.92468 2.91821 2.57881 -1.39174 0.60178 2.95904 0.89902 -1.22811 -0.99195 -3.05197 1.10409 -0.90279 -2.96623 1.21746 3.02266 0.95922 -1.14028 -2.48746 1.52603 -0.52042 1.68683 -0.58287 -2.62932 -0.43944 -2.70914 1.52760 -3.11087 -0.96780 1.04786 -0.97432 1.16875 -3.09878 1.10801 -3.03211 -1.01644 1.16609 -0.94450 -3.01754 -0.90685 -3.01745 1.19270 -2.98279 1.18980 -0.88324 -0.95467 -3.06035 1.12240 1.07231 -1.03337 -3.13381 -3.11724 1.06026 -1.04017 2.80015 0.69928 -1.29314 -1.19517 2.98715 0.99473 0.83519 -1.26568 3.02509 3.00405 -1.11745 0.93772 0.83431 2.99600 -1.23202 -1.15487 1.00682 3.06198 1.22990 -2.96442 -0.88077 -2.96299 -0.87412 1.20953 -0.96492 1.12395 -3.07559 -0.47146 2.68009 -2.66328 0.48827 1.63787 -1.49377 -0.17174 1.96819 -2.35121 2.95992 -1.18334 0.78045 -1.08299 3.09549 0.98811 3.09675 0.99205 -1.11533 1.06658 -1.03813 3.13768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.012587 0.001836 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.582927e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 13 4 11 12 4 5 7 8 6 16 9 17 18 10 19 20 21 22 23 24 25 26 13 27 28 29 30 31 32 33 34 35 36 37 14 15 38 39 40 41 42 1.2604 1.5003 1.4752 1.4738 1.5974 1.5699 1.5551 1.5531 1.5663 1.1108 1.5442 1.1028 1.1095 1.5459 1.1099 1.1067 1.1055 1.1044 1.106 1.1046 1.107 1.102 1.5345 1.1063 1.1112 1.1041 1.1064 1.1064 1.1066 1.1025 1.1182 1.1048 1.1065 1.1211 1.5317 1.5378 1.1117 1.1098 1.104 1.1046 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 11 4 4 4 5 5 7 2 2 2 3 3 6 3 3 3 9 9 17 4 4 4 10 10 19 3 3 3 21 21 22 3 3 3 24 24 25 5 5 5 13 13 27 6 6 6 29 29 30 2 2 2 32 32 33 2 2 2 35 35 36 1 1 9 13 13 13 15 15 38 14 14 14 40 40 41 2 2 2 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 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 14 14 14 15 15 15 15 15 15 11 12 12 5 7 8 7 8 8 3 6 16 6 16 16 9 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 9 14 14 15 38 39 38 39 39 40 41 42 41 42 42 116.838 113.8207 111.8026 106.5585 112.6103 109.8995 110.1174 108.4765 109.0821 113.2124 111.0261 103.9656 115.9856 104.9095 106.5646 116.3883 110.4005 108.0459 107.4379 108.0686 105.9996 117.2981 106.4039 109.814 107.5465 109.2494 105.8804 112.0638 111.6812 110.7588 107.6889 107.6977 106.7014 110.9953 110.4487 111.7436 108.7045 106.728 108.0764 113.0846 112.214 110.2291 109.0407 105.9471 105.8949 112.6659 110.248 111.4257 107.178 107.5071 107.5822 108.9954 110.5522 114.2615 107.5659 107.3668 107.8513 109.8956 109.3473 114.4978 107.8711 107.8038 107.1983 122.0344 121.8285 116.1346 114.2088 106.8105 108.2962 110.6076 111.4958 104.902 110.9397 110.8449 110.6736 108.4821 107.0357 108.7462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 12 4 4 4 12 12 12 4 4 4 11 11 11 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 2 2 2 3 3 3 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 27 27 28 28 1 1 1 9 9 9 13 13 13 38 38 38 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 6 16 3 6 16 32 33 34 32 33 34 35 36 37 35 36 37 2 6 16 2 6 16 2 6 16 9 17 18 9 17 18 9 17 18 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44.7355 -62.1373 177.2722 56.5263 177.3431 56.7526 -63.9933 61.0238 -59.5667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 186.14519999999993 AuxInfo=1/0/N:15,10,7,8,11,12,14,6,9,5,13,4,3,2,1/E:(3,4)(5,6)/CRV:11.3,15.1/rA:42O1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s3;s3;s5;s6;s2;s2;s1s9;s13;s14;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.817177 0.000000 4.468472 2.530885 0.000000 5.449854 1.468631 1.576599 0.000000 2.969433 3.912307 1.563531 2.607235 0.000000 5.452300 2.442434 2.625857 1.547314 3.137755 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1.788020 0.000000 3.285735 5.292304 2.974313 4.396812 2.213658 5.443922 3.531089 2.874659 1.106301 5.549986 6.108218 6.352022 2.164783 2.654525 4.173072 4.402932 3.089567 2.514674 6.392944 5.713977 4.022774 4.467382 3.091274 3.152042 2.220381 3.873408 0.000000 2.953301 5.454382 2.867585 4.304854 2.192292 4.881006 2.708032 3.472089 1.111229 4.754530 6.042639 6.654496 2.127569 3.022805 4.298915 4.553187 2.563412 3.091364 5.957204 4.940358 2.804368 3.756694 2.200692 4.122578 3.006605 4.313443 1.769776 0.000000 4.052261 4.447630 3.204715 3.043142 3.016550 2.219048 3.150397 4.756032 4.000255 1.104101 5.006588 5.207716 4.494787 5.999527 6.780299 3.264627 2.114671 3.706677 3.097941 2.524962 2.334043 3.766389 3.948088 5.221322 5.248548 5.294028 4.981602 3.933036 0.000000 5.590005 4.674431 4.392684 3.587056 4.490936 2.190371 4.412666 5.875364 5.681588 1.106420 5.090681 5.059821 6.163215 7.687027 8.398819 3.763117 3.651199 4.951787 2.431261 2.547919 3.674456 4.682308 5.377886 6.228684 6.577690 6.218007 6.605022 5.678804 1.778983 0.000000 4.408405 4.146109 3.668040 2.879981 3.359755 2.205321 4.260704 5.057336 4.674034 1.106421 5.047652 4.408480 5.020960 6.540061 7.256561 2.560944 2.530037 3.517928 2.574676 3.107821 3.771885 4.799880 5.159251 5.162008 5.759761 5.629140 5.545589 4.997172 1.782745 1.785471 0.000000 8.484527 2.112679 4.173707 3.457691 5.628780 4.054363 4.548810 3.945883 6.753916 5.594203 1.106581 2.660654 8.133427 9.272786 10.657667 4.181818 6.081319 5.755240 3.903510 3.920835 5.240028 3.855689 5.278152 4.136915 4.886372 3.128887 6.767413 6.891493 6.095368 6.131645 6.028961 0.000000 7.354587 2.129256 2.998055 2.754398 4.557178 3.236950 2.919452 3.069054 5.522555 4.682945 1.102526 3.399816 6.955064 8.102582 9.482533 3.775873 4.975050 4.994533 3.547591 2.799374 3.626193 2.098813 3.633208 3.702187 3.869276 2.327818 5.640602 5.448497 4.915556 5.281454 5.322023 1.782276 0.000000 7.995183 2.186859 3.957402 2.955966 5.334812 2.821899 4.050403 4.396187 6.581646 4.327181 1.118246 2.795786 7.855147 9.165435 10.432052 3.817954 5.470316 5.646877 2.557810 2.499481 4.388263 3.343871 4.999586 4.773208 5.358546 3.845043 6.882183 6.595929 4.910278 4.645594 4.941989 1.792683 1.794972 0.000000 6.838979 2.121570 3.929333 2.688343 4.499439 3.587951 5.212490 4.062132 5.923106 4.540553 3.395601 1.104825 6.821283 8.032394 9.168885 2.210434 4.775629 3.990303 3.261284 4.402693 5.640143 5.274216 6.056128 3.501192 5.112360 4.168966 6.077130 6.564054 5.280033 5.252655 4.244645 3.641378 4.228745 3.827140 0.000000 8.251478 2.115923 4.605120 3.432269 5.619264 4.204237 5.596601 4.453410 6.964379 5.514136 2.651107 1.106527 8.089126 9.263155 10.524060 3.499317 5.998938 5.315115 3.735335 4.664327 6.166241 5.305136 6.426661 4.073381 5.525345 4.096760 7.005662 7.438468 6.257429 6.096774 5.514333 2.387314 3.646724 3.087853 1.787558 0.000000 7.672741 2.190697 4.439538 2.903608 5.287391 3.055288 5.313037 4.888000 6.786886 4.195059 2.816558 1.121053 7.761118 9.110143 10.231775 2.912096 5.332037 5.096104 2.270649 3.672592 5.568034 5.109694 6.318058 4.681473 5.990791 4.747541 7.107857 7.202227 5.115657 4.588299 4.186523 3.136458 3.839208 2.711492 1.798556 1.792967 0.000000 3.082592 7.500911 5.314041 6.503887 4.066449 7.446482 5.934635 5.293005 2.884062 7.162383 8.508110 8.315411 2.137039 1.111715 2.191803 6.181418 4.555516 3.960371 8.347636 7.886377 6.171407 6.950767 5.492038 5.239823 4.673670 6.332543 2.571102 3.546138 6.535535 8.165658 6.871814 9.159591 8.147485 9.247918 7.783806 9.008626 9.033238 0.000000 3.212550 7.801141 5.325415 6.713972 4.240281 7.452287 5.468369 5.472663 2.734777 7.122211 8.575385 8.838671 2.155227 1.109792 2.201596 6.650385 4.616377 4.583625 8.474256 7.668576 5.587709 6.479453 4.811754 5.767235 4.709042 6.416998 2.629730 2.801087 6.294019 8.046572 7.072474 9.310367 8.026131 9.242089 8.497929 9.569604 9.494490 1.761283 0.000000 2.917991 9.187034 6.778500 7.869491 5.391196 8.263997 6.926907 7.348301 4.240888 7.463001 10.079086 10.051619 2.867739 2.190173 1.103970 7.623800 5.261439 5.660372 9.233730 8.599100 6.669171 8.013197 6.510623 7.562267 6.822284 8.365032 4.646120 4.338410 6.588586 8.202305 7.243927 10.945913 9.656186 10.561156 9.604526 10.938953 10.508973 3.112623 2.562915 0.000000 3.941040 9.738089 7.403921 8.572617 6.041135 9.240443 7.748525 7.630290 4.781636 8.628703 10.703838 10.558811 3.527896 2.189431 1.104575 8.250397 6.188434 6.089112 10.184239 9.632992 7.720680 8.815261 7.234982 7.687609 6.980124 8.659707 4.789593 5.084993 7.844377 9.482987 8.328734 11.452088 10.289998 11.332554 10.019928 11.341493 11.159321 2.522435 2.552600 1.792196 0.000000 2.724815 8.892117 6.732612 7.647240 5.215364 8.211562 7.267831 7.185995 4.309481 7.450871 9.982784 9.550095 2.820622 2.186184 1.103145 7.171662 5.161918 5.126438 9.068509 8.749922 7.129493 8.366489 7.002806 7.137374 6.775594 8.271777 4.593309 4.828839 6.771910 8.268044 6.994553 10.780501 9.721876 10.524356 8.933509 10.409412 10.046418 2.565473 3.116083 1.774614 1.794495 0.000000 1.0984674 0.2433809 0.2271693 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 201 201 201 201 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 10440 NPrTT= 51117 LenC2= 9514 LenP2D= 30622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.03D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 201 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -640.129966955490 -640.298778000778 -0.168811045288 -640.506432102535 -0.207654101757 -639.775932389055 0.730499713479 -640.503020950001 -0.727088560945 -640.588204892840 -0.085183942839 -640.588402851232 -0.000197958393 -640.588513463563 -0.000110612331 -640.588517145515 -0.000003681952 -640.588355576556 0.000161568959 -640.588356025364 -0.000000448808 -640.588355875033 0.000000150331 -640.588356123719 -0.000000248686 -640.588356133528 -0.000000009809 -640.588356133816 -0.000000000288 -640.588356133874 -0.000000000057 -640.588356133850 0.000000000024 -640.588356134 17 6.382735737835e+02 -3.716230708149e+03 1.323950001054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077895. IVT= 145930 IEndB= 145930 NGot= 939524096 MDV= 720753662 LenX= 720753662 LenY= 720711605 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.97246576e-01 4.87191572e-01 -3.58358314e-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 8 7 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 1 0.009034387 -0.039395790 0.019352419 0.004877659 0.001227333 0.002825088 0.002067524 0.012009676 0.008459450 0.013858226 -0.005430405 0.013328573 -0.004881657 0.007358542 0.007974562 0.020945272 -0.012218921 -0.008820582 0.018998204 0.005306826 0.012054147 -0.005476074 -0.000326491 -0.003273104 0.008066470 0.013049503 -0.014095898 -0.007567764 -0.030372626 0.005971461 -0.049995631 0.025794987 -0.006773118 -0.015895299 0.009599017 -0.013994911 -0.006138660 0.032869952 -0.014183417 0.000108487 0.006286691 0.002686622 0.004238445 -0.008330971 -0.004291670 0.001585572 -0.002260258 -0.006656228 -0.003216514 -0.011500401 0.000574412 0.000869689 -0.003249596 -0.006030464 -0.008277855 0.004267560 -0.004554801 -0.004327370 0.006357574 0.005977019 -0.007366710 -0.003615858 0.002044191 -0.009327949 -0.000395966 -0.001435468 0.014040840 -0.000696659 -0.000257037 0.002929792 -0.000559640 -0.007418341 0.006023757 0.001754839 0.003812007 -0.007620191 -0.001697140 -0.001248987 0.000097786 0.007225343 -0.002280860 -0.006537147 0.000769875 0.008879837 0.010004559 0.004017247 -0.000006502 -0.001800062 -0.008591598 -0.001005035 0.006134189 0.003911422 -0.000797564 -0.008608488 -0.002661663 -0.004666213 0.009167860 0.002224414 0.006605571 0.010118336 -0.005356289 0.005456540 0.005242335 -0.002990695 -0.002857379 -0.006008021 0.004338851 -0.001273620 -0.002802943 -0.010171884 0.004528968 -0.002469800 0.005972656 -0.000931801 0.007844863 0.000095146 0.004161984 0.001968598 -0.005184776 0.002040253 0.004463160 0.001970153 -0.004448680 -0.004367876 -0.001399980 -0.005431424 0.049995631 0.010160293 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -640.642840907591 -640.642857718201 -0.000016810610 -640.642857813037 -0.000000094836 -640.642857840899 -0.000000027861 -640.642857849937 -0.000000009038 -640.642857850290 -0.000000000353 -640.642857850390 -0.000000000100 -640.642857850374 0.000000000016 -640.642857850 8 6.371520033085e+02 -3.651889056618e+03 1.292552053926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077895. IVT= 145930 IEndB= 145930 NGot= 939524096 MDV= 720753662 LenX= 720753662 LenY= 720711605 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= 20910 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 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 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2017-04-27T08:33:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N 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 H -0.186129 -0.031054 0.471447 -0.168780 -0.445733 -0.444342 -0.846728 -0.828841 -0.574334 -0.733724 -0.691449 -0.705131 0.200163 -0.484587 -0.684742 0.237070 0.250150 0.207469 0.232124 0.217278 0.225424 0.226998 0.239846 0.207723 0.219741 0.257993 0.226311 0.242414 0.222736 0.217771 0.228700 0.230963 0.234019 0.214168 0.229603 0.238374 0.207739 0.217962 0.237495 0.245041 0.225330 0.213522 0.00000 -9.90619 -9.90489 -9.90430 -9.90074 -9.88462 -9.88434 -9.88288 -9.87741 -9.87730 -9.86666 -0.94607 -0.82555 -0.73862 -0.70952 -0.68722 -0.66889 -0.63119 -0.61654 -0.60441 -0.59831 -0.55975 -0.54435 -0.50799 -0.46579 -0.46148 -0.43042 -0.42407 -0.41573 -0.40592 -0.40166 -0.39231 -0.38441 -0.37304 -0.36724 -0.36268 -0.35011 -0.34539 -0.33882 -0.33489 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13254 0.85915 0.97708 0.86789 1.31949 1.06537 0.98102 0.44201 0.20967 0.36096 1.15934 0.83098 0.82335 0.74767 0.92466 1.14819 0.94722 0.09452 0.33633 0.09566 1.17443 0.81393 0.72326 0.51435 0.84576 0.85283 0.84571 -0.00405 -0.06241 -0.12395 1.17446 0.81398 0.72763 0.62869 0.80249 0.83988 0.90823 -0.04804 0.06046 0.16663 1.17430 0.81410 0.72069 0.66516 0.84033 0.91368 0.90161 0.06045 0.17955 0.21227 1.17429 0.81421 0.72253 0.63140 0.88670 0.86437 0.90490 0.15665 0.07715 0.16645 1.17425 0.81422 0.72140 0.74284 0.91440 0.91756 0.87333 0.25291 0.24205 0.15376 1.17426 0.81421 0.72481 0.71864 0.91870 0.86885 0.91301 0.20321 0.16766 0.25192 1.17425 0.81409 0.72211 0.67065 0.86916 0.90382 0.91070 0.08487 0.19082 0.21839 1.17425 0.81434 0.72278 0.69965 0.89715 0.88681 0.91822 0.18163 0.18201 0.23513 1.17428 0.81432 0.73148 0.70021 0.89869 0.92078 0.85833 0.19359 0.20730 0.15008 1.17430 0.81430 0.73424 0.68579 0.89842 0.91252 0.86016 0.19298 0.20514 0.15001 1.17472 0.81383 0.79260 0.37521 0.91220 0.85507 0.65531 0.02932 0.00316 0.15984 1.17427 0.81418 0.72656 0.63778 0.86713 0.89746 0.91190 0.08910 0.17624 0.19574 1.17423 0.81439 0.72467 0.68270 0.87103 0.90815 0.92981 0.16051 0.16922 0.23869 0.51850 0.28823 0.51530 0.21718 0.51395 0.28126 0.51450 0.28932 0.51722 0.26289 0.51307 0.26295 0.51398 0.26980 0.51261 0.27646 0.51143 0.26770 0.51431 0.29018 0.51266 0.25707 0.51274 0.24858 0.50638 0.24893 0.51340 0.27020 0.51092 0.27772 0.51024 0.27382 0.51298 0.27066 0.51684 0.26019 0.51116 0.28674 0.51415 0.26334 0.51306 0.26956 0.51003 0.30580 0.50574 0.26396 0.50912 0.26022 0.50927 0.26728 0.51074 0.27946 0.50830 0.25495 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N 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 H -0.215188 -0.107929 0.420143 -0.074412 -0.482138 -0.398660 -0.806714 -0.755290 -0.558859 -0.711964 -0.649068 -0.627861 0.228758 -0.490364 -0.673413 0.193265 0.267522 0.204792 0.196173 0.219892 0.223975 0.216223 0.210931 0.220874 0.195509 0.230263 0.238684 0.244691 0.216404 0.211364 0.215936 0.216359 0.222967 0.202100 0.222513 0.217380 0.184174 0.230296 0.230659 0.223451 0.209808 0.236752 0.00000 -2.62310036e-01 8.01927116e-01 2.15584128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6667 2.0383 0.5480 2.2135 -91.5196 -101.2226 -94.8329 10.8526 0.3707 -0.8604 4.3388 -5.3643 1.0255 10.8526 0.3707 -0.8604 19.6909 9.7057 25.0180 -1.6289 33.4402 10.2381 9.2979 2.4114 15.6479 -9.7217 -5167.5811 -1014.0500 -643.9326 43.8500 238.6116 -0.0724 26.1112 234.9633 29.0550 -1085.2539 -980.3863 -272.9012 -10.4684 77.2657 -4.6030 0 -640.6428579 5.221E-9 9.062E-6 3.2257714,-3.9881917,0.7624203,8.0686487,0.2756095,-0.6397057 C01 [X(C13H27N1O1)] -0.26231 0.8019271 0.2155841 @ -0.000001637 -0.000003115 -0.000002279 -0.000018337 -0.000001217 0.000005991 0.000016682 0.000012477 -0.000004669 -0.000001056 0.000007463 -0.000008547 0.000006299 0.000002934 0.000017966 0.000002831 -0.000004349 -0.000014649 0.000016473 -0.000019347 0.000014224 0.000007475 -0.000017843 0.000003061 -0.000004121 -0.000011220 -0.000015249 -0.000016162 -0.000009908 -0.000001882 -0.000021508 -0.000009296 -0.000006907 0.000005889 0.000010518 -0.000004880 0.000000386 0.000011833 0.000022036 0.000003489 -0.000011052 -0.000032123 0.000009134 0.000008563 0.000014408 -0.000000700 -0.000001091 -0.000002823 -0.000006356 0.000000364 -0.000004352 0.000002219 0.000000581 0.000000655 -0.000006493 0.000004833 -0.000010581 -0.000000980 -0.000009959 -0.000000529 -0.000005527 0.000002855 -0.000003832 -0.000007230 -0.000001814 -0.000008046 -0.000003070 -0.000006579 -0.000001332 -0.000000633 0.000006307 0.000006904 0.000001101 0.000003443 0.000009835 -0.000010191 0.000001808 0.000008253 -0.000004965 0.000004449 0.000012629 0.000001900 -0.000004125 0.000009945 0.000008891 0.000000018 -0.000005625 0.000000677 -0.000002055 -0.000015855 0.000006791 -0.000000795 -0.000011724 0.000001618 -0.000003099 -0.000005997 0.000000006 0.000001522 0.000000610 0.000005460 0.000006275 -0.000007968 0.000002842 0.000009218 -0.000005839 0.000002559 0.000003934 -0.000003396 0.000004223 0.000001982 -0.000012993 0.000005009 0.000002119 0.000022281 -0.000002402 0.000009059 0.000026658 -0.000004004 -0.000000933 0.000005158 -0.000000960 0.000001763 0.000009864 0.000004378 0.000003479 0.000001599 186.14519999999993 AuxInfo=1/0/N:15,10,7,8,11,12,14,6,9,5,13,4,3,2,1/E:(3,4)(5,6)/CRV:11.3,15.1/rA:42O1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s3;s3;s5;s6;s2;s2;s1s9;s13;s14;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000019711 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:15,10,7,8,11,12,14,6,9,5,13,4,3,2,1/E:(3,4)(5,6)/CRV:11.3,15.1/rA:42O1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s3;s3;s5;s6;s2;s2;s1s9;s13;s14;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19945.inp" -scrdir="/scratch/" chk=000019711-Freq.chk nprocshared=8 mem=31GB #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 000019711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 14 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 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000497 0.000101 0.141975 0.026491 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.415523e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.5421482749 204 468 204 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,10,7,8,11,12,14,6,9,5,13,4,3,2,1/E:(3,4)(5,6)/CRV:11.3,15.1/rA:42O1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s3;s3;s5;s6;s2;s2;s1s9;s13;s14;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.567038 0.000000 4.409559 2.586905 0.000000 5.188226 1.500335 1.597439 0.000000 2.889059 3.795865 1.569932 2.538888 0.000000 5.553748 2.528007 2.682885 1.566349 3.393652 0.000000 4.892850 3.490820 1.555058 2.622995 2.561692 2.995267 0.000000 5.272716 2.788109 1.553050 2.579270 2.534176 3.969623 2.531653 0.000000 2.448517 5.123839 2.646563 3.980553 1.544222 4.780435 3.093282 3.133047 0.000000 4.753002 3.923094 3.369389 2.657840 3.403947 1.545863 3.594133 4.858184 4.661325 0.000000 7.582536 1.475196 3.316876 2.534890 4.776378 2.999531 3.617976 3.445087 5.953893 4.538596 0.000000 7.297990 1.473826 3.840432 2.491845 4.746528 3.211700 4.884609 4.004431 6.175727 4.443203 2.442006 0.000000 1.260427 6.350716 3.998611 5.093417 2.568570 5.718246 4.454183 4.574022 1.534510 5.221858 7.302113 7.231056 0.000000 2.443578 7.590674 5.224007 6.447440 3.914695 7.189455 5.617607 5.473430 2.602197 6.750528 8.520915 8.486620 1.531695 0.000000 2.854099 8.882762 6.551796 7.651026 5.130962 8.236271 6.907414 6.940662 3.964999 7.562030 9.860407 9.690355 2.577301 1.537754 0.000000 4.825685 2.071044 2.167652 1.110775 2.458814 2.163176 3.472018 2.994345 3.983369 2.788692 3.404175 2.484173 4.859125 6.210916 7.321693 0.000000 2.533653 4.177906 2.210861 2.725011 1.102813 3.068074 2.865974 3.500110 2.149766 2.615491 5.123321 5.010388 2.689436 4.200564 5.174159 2.584419 0.000000 3.088416 3.801518 2.185117 2.730236 1.109463 3.804703 3.509680 2.726888 2.162934 3.855242 5.020663 4.475546 2.847301 4.060618 5.221290 2.225386 1.766802 0.000000 6.444057 2.580779 3.587703 2.160347 4.321514 1.109850 4.013916 4.679878 5.780168 2.157764 2.986355 2.777235 6.677228 8.153044 9.173727 2.531761 4.008624 4.538988 0.000000 6.074286 2.897285 2.914548 2.203012 3.879616 1.106652 2.659304 4.144096 5.072588 2.177696 2.828902 3.820986 6.132099 7.557577 8.650629 3.085241 3.619773 4.499313 1.768785 0.000000 4.607757 4.064672 2.220758 2.952130 2.768039 2.790996 1.105469 3.509104 3.309697 2.980357 4.209033 5.334494 4.407774 5.682272 6.804043 3.712764 2.634643 3.802631 3.869971 2.399823 0.000000 5.983347 3.293345 2.215138 2.845135 3.534658 3.081833 1.104389 2.862402 4.152815 4.012527 2.972642 4.728237 5.549497 6.680534 7.996077 3.879963 3.836580 4.368500 3.931344 2.453162 1.784279 0.000000 4.889895 4.367291 2.204701 3.582011 2.881567 4.087198 1.106025 2.705938 2.833108 4.553461 4.464298 5.789063 4.224418 5.154684 6.492691 4.325179 3.347700 3.856436 5.114614 3.742476 1.785701 1.773425 0.000000 5.397399 2.812678 2.204856 2.782375 2.792410 4.327333 3.505893 1.104595 3.508096 5.182299 3.787542 3.688085 4.756444 5.601719 7.025350 2.820191 3.775221 2.522103 4.878970 4.730061 4.381265 3.860001 3.749837 0.000000 5.132789 3.886111 2.199735 3.550472 2.766171 4.832797 2.782128 1.107042 2.766863 5.548047 4.420036 5.107198 4.219547 4.871866 6.393269 3.920200 3.806201 3.067289 5.647741 4.918197 3.759328 3.249121 2.496568 1.797211 0.000000 6.312623 2.573238 2.212330 2.871704 3.515522 4.153178 2.789919 1.102001 4.143061 5.296742 2.807572 3.856475 5.625030 6.506764 7.990265 3.511431 4.377718 3.751545 4.733629 4.137403 3.847393 2.677973 3.016361 1.770667 1.788021 0.000000 3.285734 5.292304 2.974313 4.396812 2.213658 5.443922 3.531089 2.874659 1.106300 5.549987 6.108218 6.352022 2.164783 2.654524 4.173071 4.402932 3.089567 2.514674 6.392944 5.713977 4.022775 4.467383 3.091275 3.152042 2.220381 3.873409 0.000000 2.953301 5.454382 2.867584 4.304853 2.192292 4.881006 2.708032 3.472089 1.111229 4.754530 6.042639 6.654495 2.127569 3.022805 4.298915 4.553187 2.563412 3.091363 5.957203 4.940358 2.804369 3.756694 2.200692 4.122577 3.006604 4.313443 1.769775 0.000000 4.052262 4.447630 3.204715 3.043141 3.016550 2.219047 3.150397 4.756032 4.000256 1.104101 5.006588 5.207716 4.494787 5.999528 6.780299 3.264627 2.114671 3.706677 3.097940 2.524961 2.334042 3.766389 3.948088 5.221322 5.248548 5.294029 4.981602 3.933036 0.000000 5.590005 4.674431 4.392685 3.587056 4.490936 2.190371 4.412666 5.875365 5.681589 1.106420 5.090682 5.059822 6.163215 7.687027 8.398819 3.763117 3.651199 4.951787 2.431261 2.547919 3.674455 4.682308 5.377886 6.228685 6.577691 6.218007 6.605023 5.678804 1.778983 0.000000 4.408405 4.146109 3.668040 2.879981 3.359755 2.205321 4.260704 5.057337 4.674034 1.106421 5.047652 4.408481 5.020961 6.540061 7.256561 2.560944 2.530037 3.517928 2.574676 3.107821 3.771885 4.799880 5.159250 5.162008 5.759761 5.629140 5.545589 4.997172 1.782745 1.785471 0.000000 8.484527 2.112680 4.173707 3.457692 5.628780 4.054363 4.548810 3.945883 6.753916 5.594204 1.106581 2.660654 8.133427 9.272786 10.657667 4.181818 6.081320 5.755240 3.903511 3.920835 5.240028 3.855689 5.278152 4.136915 4.886372 3.128887 6.767413 6.891493 6.095368 6.131645 6.028961 0.000000 7.354588 2.129257 2.998055 2.754398 4.557178 3.236951 2.919452 3.069054 5.522555 4.682946 1.102527 3.399816 6.955064 8.102583 9.482533 3.775873 4.975051 4.994533 3.547591 2.799373 3.626193 2.098813 3.633208 3.702187 3.869276 2.327818 5.640603 5.448496 4.915556 5.281454 5.322024 1.782276 0.000000 7.995184 2.186859 3.957402 2.955967 5.334812 2.821900 4.050403 4.396187 6.581646 4.327181 1.118247 2.795786 7.855147 9.165435 10.432051 3.817953 5.470316 5.646877 2.557810 2.499481 4.388263 3.343871 4.999586 4.773208 5.358546 3.845042 6.882184 6.595928 4.910278 4.645594 4.941989 1.792683 1.794972 0.000000 6.838980 2.121570 3.929334 2.688344 4.499439 3.587951 5.212490 4.062133 5.923106 4.540553 3.395601 1.104825 6.821283 8.032394 9.168885 2.210434 4.775629 3.990304 3.261284 4.402693 5.640144 5.274217 6.056128 3.501192 5.112360 4.168966 6.077131 6.564054 5.280034 5.252655 4.244645 3.641378 4.228746 3.827140 0.000000 8.251478 2.115924 4.605121 3.432270 5.619264 4.204237 5.596601 4.453410 6.964379 5.514136 2.651106 1.106527 8.089127 9.263155 10.524060 3.499317 5.998939 5.315115 3.735336 4.664328 6.166241 5.305136 6.426660 4.073382 5.525345 4.096760 7.005663 7.438467 6.257429 6.096774 5.514333 2.387314 3.646725 3.087853 1.787559 0.000000 7.672742 2.190697 4.439538 2.903609 5.287391 3.055288 5.313037 4.888000 6.786886 4.195059 2.816558 1.121054 7.761118 9.110144 10.231775 2.912096 5.332037 5.096104 2.270650 3.672593 5.568034 5.109694 6.318057 4.681474 5.990792 4.747541 7.107858 7.202227 5.115657 4.588300 4.186523 3.136459 3.839209 2.711493 1.798556 1.792967 0.000000 3.082592 7.500911 5.314041 6.503887 4.066449 7.446482 5.934635 5.293005 2.884062 7.162383 8.508110 8.315410 2.137039 1.111716 2.191803 6.181418 4.555515 3.960370 8.347635 7.886376 6.171407 6.950767 5.492038 5.239822 4.673670 6.332543 2.571101 3.546138 6.535536 8.165658 6.871814 9.159590 8.147485 9.247918 7.783806 9.008626 9.033238 0.000000 3.212549 7.801141 5.325414 6.713971 4.240281 7.452286 5.468369 5.472663 2.734777 7.122211 8.575384 8.838670 2.155226 1.109792 2.201596 6.650385 4.616377 4.583625 8.474255 7.668575 5.587708 6.479452 4.811754 5.767234 4.709041 6.416998 2.629730 2.801086 6.294018 8.046572 7.072474 9.310367 8.026130 9.242088 8.497929 9.569604 9.494490 1.761284 0.000000 2.917991 9.187034 6.778500 7.869491 5.391197 8.263997 6.926907 7.348301 4.240888 7.463001 10.079086 10.051619 2.867739 2.190173 1.103971 7.623800 5.261439 5.660373 9.233730 8.599100 6.669171 8.013197 6.510623 7.562267 6.822284 8.365033 4.646120 4.338410 6.588586 8.202305 7.243928 10.945913 9.656186 10.561157 9.604527 10.938954 10.508974 3.112624 2.562914 0.000000 3.941040 9.738089 7.403921 8.572616 6.041135 9.240443 7.748525 7.630291 4.781636 8.628703 10.703837 10.558811 3.527895 2.189431 1.104575 8.250397 6.188434 6.089112 10.184239 9.632992 7.720680 8.815261 7.234983 7.687609 6.980124 8.659707 4.789593 5.084993 7.844377 9.482987 8.328734 11.452088 10.289998 11.332554 10.019929 11.341493 11.159321 2.522436 2.552600 1.792195 0.000000 2.724814 8.892117 6.732612 7.647240 5.215364 8.211561 7.267831 7.185995 4.309481 7.450871 9.982784 9.550095 2.820622 2.186184 1.103144 7.171662 5.161918 5.126438 9.068508 8.749922 7.129493 8.366488 7.002806 7.137373 6.775594 8.271777 4.593308 4.828839 6.771910 8.268044 6.994553 10.780501 9.721876 10.524356 8.933509 10.409412 10.046418 2.565473 3.116083 1.774615 1.794495 0.000000 C13H27NO 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 0 186.14519999999993 AuxInfo=1/0/N:15,10,7,8,11,12,14,6,9,5,13,4,3,2,1/E:(3,4)(5,6)/CRV:11.3,15.1/rA:42O1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s3;s3;s5;s6;s2;s2;s1s9;s13;s14;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0984673 0.2433809 0.2271693 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= 10440 NPrTT= 51117 LenC2= 9514 LenP2D= 30622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.03D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 201 201 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -640.203007575062 -640.360991942715 -0.157984367653 -640.520212289510 -0.159220346795 -639.433206073511 1.087006215999 -640.511585095719 -1.078379022209 -640.642100987558 -0.130515891839 -640.642127042257 -0.000026054699 -640.642246448011 -0.000119405754 -640.642250806904 -0.000004358893 -640.642802749170 -0.000551942266 -640.642803633868 -0.000000884698 -640.642803301289 0.000000332579 -640.642803824128 -0.000000522839 -640.642803842086 -0.000000017958 -640.642803843367 -0.000000001280 -640.642803843427 -0.000000000060 -640.642803843430 -0.000000000003 -640.642803843 17 6.371522617034e+02 -3.651889340454e+03 1.292552126632e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078651. IVT= 146686 IEndB= 146686 NGot= 4160749568 MDV= 3941978378 LenX= 3941978378 LenY= 3941936321 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222944051. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 8.64D-15 1.00D-09 XBig12= 1.49D+02 4.29D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 8.64D-15 1.00D-09 XBig12= 5.77D+01 2.77D+00. 126 vectors produced by pass 2 Test12= 8.64D-15 1.00D-09 XBig12= 6.74D-02 3.56D-02. 126 vectors produced by pass 3 Test12= 8.64D-15 1.00D-09 XBig12= 4.67D-05 8.07D-04. 47 vectors produced by pass 4 Test12= 8.64D-15 1.00D-09 XBig12= 1.61D-09 2.37D-06. 3 vectors produced by pass 5 Test12= 8.64D-15 1.00D-09 XBig12= 3.61D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 554 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.529 -0.350 144.924 -1.332 -1.907 127.807 239.297 0.051 251.199 0.207 -9.959 218.879 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2029S 2017-04-27T08:37:55.000+02:00 -18.75087 -13.97764 -9.98393 -9.91771 -9.90671 -9.90619 -9.90489 -9.90429 -9.90075 -9.88463 -9.88431 -9.88288 -9.87740 -9.87729 -9.86667 -0.94607 -0.82554 -0.73863 -0.70952 -0.68721 -0.66890 -0.63119 -0.61654 -0.60441 -0.59832 -0.55975 -0.54434 -0.50799 -0.46579 -0.46148 -0.43042 -0.42407 -0.41572 -0.40592 -0.40166 -0.39231 -0.38440 -0.37304 -0.36724 -0.36268 -0.35011 -0.34538 -0.33882 -0.33490 -0.32799 -0.32477 -0.31989 -0.31435 -0.31266 -0.30943 -0.30342 -0.29869 -0.29823 -0.29286 -0.28361 -0.26403 -0.26205 -0.25392 -0.19549 -0.14670 -0.05766 0.06587 0.07807 0.08193 0.09410 0.09561 0.10067 0.10719 0.11129 0.11594 0.12222 0.12412 0.12762 0.13704 0.14027 0.14288 0.14773 0.15368 0.15587 0.16163 0.16701 0.17159 0.17570 0.17887 0.17924 0.18614 0.19367 0.19386 0.19798 0.20086 0.20375 0.20795 0.21671 0.21893 0.22221 0.22827 0.23956 0.24939 0.25246 0.25708 0.26506 0.26743 0.27948 0.28880 0.29706 0.30017 0.30381 0.30728 0.32227 0.32526 0.33405 0.34351 0.35689 0.35949 0.36502 0.37116 0.38223 0.39279 0.39650 0.40262 0.40378 0.41580 0.42444 0.43604 0.44267 0.46150 0.46401 0.47563 0.48863 0.50598 0.51841 0.52481 0.53608 0.54330 0.55400 0.56957 0.57892 0.59343 0.61946 0.67440 0.69019 0.69962 0.74291 0.77547 0.80619 0.85429 0.86046 0.87288 0.88708 0.89493 0.91251 0.91690 0.93160 0.94768 0.97544 0.97926 0.99219 1.01322 1.03589 1.04430 1.04969 1.06788 1.07008 1.08133 1.08306 1.09567 1.10709 1.11250 1.12467 1.12728 1.14039 1.16297 1.17513 1.18520 1.20013 1.23368 1.24437 1.26070 1.26858 1.30394 1.31275 1.34868 1.36395 1.39263 1.39799 1.46616 1.53768 1.54020 1.65915 22.43435 22.50227 22.56256 22.57329 22.58156 22.61572 22.64423 22.65554 22.66418 22.67318 22.68909 22.70833 22.74524 31.55834 41.54020 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N 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 H -0.215188 -0.107942 0.420302 -0.074981 -0.482229 -0.398019 -0.806694 -0.755208 -0.558827 -0.712012 -0.648985 -0.627734 0.228748 -0.490328 -0.673480 0.193341 0.267528 0.204828 0.196067 0.219733 0.223911 0.216206 0.210927 0.220891 0.195524 0.230219 0.238671 0.244679 0.216380 0.211337 0.215901 0.216344 0.222940 0.202110 0.222494 0.217364 0.184185 0.230293 0.230641 0.223469 0.209821 0.236771 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.215188 -0.107942 0.420302 0.118359 -0.009873 0.017782 -0.155649 -0.108573 -0.075477 -0.068395 -0.007590 -0.003692 0.228748 -0.029394 -0.003418 0.00000 2.74953689e-01 -7.73170613e-01 2.92183048e-01 1.80528716e+02 -3.50460912e-01 1.44924084e+02 -1.33200186e+00 -1.90661407e+00 1.27807477e+02 -21.7136 -7.4615 -3.0711 -0.0004 -0.0003 0.0005 18.0307 31.7694 48.2288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9043 25.9191 47.6442 65.8011 85.3864 90.8562 103.4772 111.6869 169.3980 179.1886 194.0059 196.8773 216.4610 228.4209 235.3569 242.9112 257.0163 261.7558 286.9919 300.8492 315.2626 326.5619 359.2666 393.4756 402.0961 421.8297 462.2394 470.1754 511.0768 576.9424 643.4834 698.7863 720.3096 780.3751 790.7199 808.1714 830.7487 864.2892 910.7477 921.6943 940.0203 972.9007 987.8873 1000.6813 1010.6983 1026.6394 1037.9872 1038.3728 1051.3871 1074.8638 1085.3906 1086.4079 1099.6250 1116.8950 1137.7769 1147.2712 1164.8322 1184.5719 1213.3743 1218.7139 1247.1663 1257.3836 1268.0724 1273.7574 1304.9832 1318.7000 1328.3473 1337.0018 1348.6253 1376.4178 1381.2825 1393.0828 1395.3722 1398.0865 1421.9617 1430.7588 1434.1925 1441.9055 1452.3095 1458.0133 1462.0770 1463.2350 1470.2982 1470.7282 1472.8660 1478.2991 1479.5412 1482.4436 1485.9105 1491.8495 1494.6483 1496.3315 1631.6400 2839.5295 2870.0742 2957.7269 2961.9859 2963.6609 2968.7747 2975.2363 2977.3425 2980.7887 2983.4152 2996.4221 3002.0768 3004.9949 3010.8702 3026.9265 3029.6058 3061.7897 3062.9177 3066.3632 3070.2911 3074.3801 3075.1837 3082.1021 3085.6158 3091.5467 3098.3527 3100.3229 4.7571 2.6034 2.9678 3.0370 1.7552 2.5070 2.5517 2.0211 2.3915 1.9038 1.4901 1.4609 1.1282 1.8197 1.6006 1.3878 1.3229 1.3223 2.7943 2.4483 2.3005 2.5465 2.3253 2.5340 2.4330 2.8906 2.8086 2.1754 2.8284 2.9149 3.0128 1.9437 1.3086 1.4456 2.1331 2.4592 2.7735 2.1520 1.8836 1.6153 1.3353 1.8614 2.7376 1.3480 2.2287 1.8219 1.4730 1.5370 2.4880 2.2113 1.9033 1.2570 2.1969 2.1329 1.4569 1.8074 2.1350 2.4702 1.9509 2.2659 1.2440 2.1849 1.5862 1.5537 1.2145 1.2649 1.6159 1.4468 1.6308 1.2050 1.2548 1.2048 1.2102 1.2088 1.1437 1.0890 1.0886 1.1437 1.0575 1.0530 1.0641 1.0640 1.0434 1.0632 1.0579 1.0521 1.0495 1.0521 1.0639 1.0535 1.0538 1.0535 7.7014 1.0576 1.0572 1.0612 1.0815 1.0650 1.0603 1.0394 1.0370 1.0563 1.0487 1.0371 1.0709 1.0950 1.0755 1.0958 1.0928 1.0992 1.0985 1.0999 1.0976 1.0972 1.0989 1.0955 1.0959 1.1003 1.0966 1.0997 0.0006 0.0010 0.0040 0.0077 0.0075 0.0122 0.0161 0.0149 0.0404 0.0360 0.0330 0.0334 0.0311 0.0559 0.0522 0.0482 0.0515 0.0534 0.1356 0.1306 0.1347 0.1600 0.1768 0.2311 0.2318 0.3031 0.3536 0.2833 0.4353 0.5717 0.7350 0.5592 0.4000 0.5187 0.7858 0.9463 1.1278 0.9471 0.9205 0.8085 0.6952 1.0381 1.5741 0.7953 1.3414 1.1314 0.9350 0.9764 1.6204 1.5052 1.3211 0.8741 1.5651 1.5677 1.1112 1.4016 1.7068 2.0422 1.6923 1.9829 1.1401 2.0353 1.5028 1.4852 1.2186 1.2960 1.6799 1.5237 1.7475 1.3450 1.4106 1.3775 1.3883 1.3921 1.3625 1.3135 1.3193 1.4009 1.3142 1.3188 1.3402 1.3422 1.3290 1.3549 1.3522 1.3546 1.3536 1.3623 1.3840 1.3815 1.3870 1.3898 12.0800 5.0240 5.1308 5.4695 5.5906 5.5112 5.5060 5.4211 5.4162 5.5296 5.4996 5.4863 5.6864 5.8257 5.7443 5.9152 5.9099 6.0712 6.0716 6.0931 6.0959 6.1101 6.1226 6.1312 6.1475 6.1963 6.2022 6.2279 5.2114 0.5091 0.9140 0.8028 0.1790 0.1814 1.0735 0.0257 0.3110 0.9936 0.2810 0.1154 0.2177 1.4008 1.1366 0.8017 0.8930 2.2098 8.1766 1.6037 0.3192 0.8680 1.2915 2.8912 1.7210 2.2349 10.6355 0.5987 5.8510 1.1279 3.8675 3.5001 1.4271 10.9729 4.3186 14.9842 5.1511 3.9324 27.0532 0.6780 2.3494 4.6975 6.8841 6.1477 64.6678 8.3470 2.0100 10.2082 1.6147 13.3058 12.3754 7.1590 10.6765 37.8997 1.6845 11.1969 10.4796 14.5870 5.3360 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