Gaussian 09 GINC-KIMIK2156 CBGUSER 000160707 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:14,11,8,9,12,5,6,10,4,13,7,3,2,1/E:(3,4)/CRV:10.3,13.1/rA:38OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1;s2s10;s12;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3579.inp" -scrdir="/scratch/" chk=000160707.chk nprocshared=12 mem=21GB #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 000160707 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 3 3 4 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 3 12 13 4 8 9 5 15 16 6 17 18 7 19 20 10 11 21 22 23 24 25 26 27 13 28 29 30 31 32 14 33 34 35 36 37 38 1.4342 1.4165 1.2262 1.5425 1.5301 1.5292 1.5324 1.1002 1.0951 1.5337 1.0953 1.0941 1.5436 1.0978 1.0976 1.5386 1.5336 1.0977 1.0953 1.0964 1.0959 1.0951 1.0947 1.0966 1.5125 1.0963 1.0967 1.0953 1.094 1.0948 1.5138 1.0928 1.0914 1.1042 1.0939 1.0952 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 8 3 3 3 5 5 15 4 4 4 6 6 17 5 5 5 7 7 19 6 6 6 10 10 11 3 3 3 22 22 23 3 3 3 25 25 26 7 7 7 13 13 28 7 7 7 30 30 31 1 1 1 14 14 33 2 2 10 12 12 12 36 36 37 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 12 4 8 9 8 9 9 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 10 11 21 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 14 33 34 33 34 34 10 35 35 36 37 38 37 38 38 111.0537 107.3181 107.6179 106.539 112.4862 112.2706 110.2748 115.4817 107.0422 112.5861 107.1779 110.0919 103.5643 110.9729 110.2446 109.2901 108.8555 109.8508 107.5613 113.6756 109.3054 108.618 109.5543 108.7946 106.65 109.3491 111.6008 108.9798 110.4874 108.421 107.9274 112.8946 110.3627 111.6448 105.7305 107.9298 107.9891 111.7402 111.5835 110.5337 108.8519 105.6963 108.2038 114.0715 110.0391 110.3878 106.7544 107.9152 107.3984 111.1645 111.4124 111.4341 108.1716 107.9695 106.4846 109.0082 112.5478 113.0602 106.4142 105.5261 109.8249 124.9998 120.1071 114.8777 111.1099 110.6305 110.6118 108.7475 108.7521 106.8649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 3 3 3 1 1 1 8 8 8 9 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 11 11 11 21 21 21 6 6 6 10 10 10 21 21 21 7 7 28 28 29 29 1 1 1 33 33 33 34 34 34 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 3 3 3 12 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 8 9 14 33 34 5 15 16 5 15 16 5 15 16 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 10 11 21 10 11 21 10 11 21 13 28 29 13 28 29 13 28 29 30 31 32 30 31 32 30 31 32 2 35 2 35 2 35 36 37 38 36 37 38 36 37 38 61.2871 -60.0021 -178.2684 179.9981 62.1816 -62.9784 58.729 177.9567 -68.8897 176.906 -63.8663 49.2873 -58.0094 61.2183 174.3719 78.1625 -163.7607 -43.6482 -39.8378 78.2391 -161.6484 -166.0067 -47.9298 72.1827 -52.564 -174.6941 64.8471 64.6404 -57.4897 -177.9484 -169.0695 68.8004 -51.6583 -177.0909 62.2269 -55.7949 63.7562 -56.9261 -174.9478 -48.2355 -168.9177 73.0606 -177.0 60.2601 -55.74 -55.4997 -178.2396 65.7603 62.034 -60.7059 -176.706 174.6352 -62.8164 56.2795 -62.7618 59.7866 178.8825 53.4739 176.0223 -64.8818 -178.1098 -58.1751 60.1917 58.6791 178.6138 -63.0194 -59.4062 60.5285 178.8952 -57.5213 63.2118 -178.012 64.3726 -174.8943 -56.1181 -177.2403 -56.5072 62.269 -123.2963 58.1394 114.9396 -63.6247 -0.2432 -178.8075 -179.9401 -59.0447 59.1712 -58.3202 62.5752 -179.2088 58.3457 179.2412 -62.5429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 7933 LenP2D= 25699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.38D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00184 0.00263 0.00293 0.00319 0.00330 0.00346 0.00391 0.00406 0.00583 0.01212 0.01432 0.03442 0.03462 0.03552 0.03574 0.03849 0.04516 0.04581 0.04709 0.04764 0.04811 0.04874 0.04998 0.05212 0.05403 0.05497 0.05528 0.05541 0.05590 0.05680 0.05722 0.05736 0.05803 0.05950 0.06373 0.07473 0.08226 0.08653 0.08752 0.08929 0.11184 0.12111 0.12424 0.12618 0.12892 0.13579 0.15317 0.15833 0.15976 0.15994 0.16000 0.16000 0.16002 0.16010 0.16014 0.16042 0.16091 0.16142 0.16297 0.16431 0.16930 0.17115 0.17559 0.21208 0.21869 0.22047 0.22187 0.22574 0.23251 0.27455 0.28274 0.28464 0.28918 0.29255 0.29308 0.29437 0.29859 0.30632 0.31166 0.32336 0.33272 0.33870 0.33940 0.33972 0.33988 0.34045 0.34061 0.34081 0.34141 0.34177 0.34188 0.34212 0.34215 0.34228 0.34236 0.34264 0.34282 0.34349 0.34381 0.34487 0.34578 0.34650 0.34925 0.36797 0.38118 0.46667 0.91641 RFO step: Lambda=-2.45811941D-08. 1 2 0.00063666 0.00000033 0.00000029 0.00000007 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 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 2.82691 2.77699 2.36997 2.94169 2.92450 2.91259 2.91834 2.09621 2.09743 2.92018 2.09474 2.09037 2.93336 2.09946 2.09952 2.94193 2.92458 2.10292 2.08870 2.08904 2.08745 2.08360 2.08847 2.08588 2.86684 2.10248 2.08970 2.09203 2.08583 2.09001 2.89264 2.09866 2.10111 2.12445 2.08937 2.08572 2.08619 2.04575 1.93560 1.93129 1.78902 1.92389 1.95697 1.92353 2.00755 1.88413 1.89956 1.91651 1.90102 1.84842 1.95523 1.91788 1.89353 1.90336 1.93313 1.85823 1.99989 1.90942 1.89739 1.89998 1.89780 1.85379 1.92011 1.96155 1.87939 1.92956 1.88061 1.88989 1.95739 1.92255 1.92080 1.87716 1.89514 1.88898 1.92917 1.93518 1.91831 1.90102 1.88095 1.89808 1.96532 1.89589 1.94469 1.86773 1.90952 1.87694 1.92936 1.94614 1.94660 1.88520 1.87617 1.87750 1.85963 1.93251 1.93386 1.92665 1.92709 1.88466 2.18954 2.10147 1.99211 1.93082 1.92538 1.92876 1.89601 1.89569 1.88613 1.09335 -1.04735 -3.09813 3.13382 1.03826 -1.05250 0.95204 3.09848 -1.18605 3.09703 -1.03972 0.95895 -1.03623 1.11021 3.10887 1.23401 -2.95908 -0.87766 -0.91351 1.17659 -3.02518 -3.08283 -0.99273 1.08869 -0.94206 -3.05205 1.13201 1.13470 -0.97529 -3.07442 -2.99836 1.17485 -0.92428 -3.00919 1.15536 -0.86977 1.14495 -0.97369 -2.99881 -0.87189 -2.99053 1.26753 -3.07853 1.06575 -0.95159 -0.95156 -3.09046 1.17538 1.08789 -1.05102 -3.06836 3.00898 -1.11601 0.96391 -1.13020 1.02799 3.10792 0.88227 3.04046 -1.16280 -2.98913 -0.92361 1.14089 1.11734 -3.10033 -1.03584 -0.94483 1.12069 -3.09800 -1.04357 1.05387 -3.12992 1.10935 -3.07639 -0.97700 -3.11735 -1.01991 1.07948 -2.34488 0.80893 1.85633 -1.27305 -0.17224 2.98156 -3.13783 -1.03949 1.04521 -1.03848 1.05986 -3.13863 1.04414 -3.14071 -1.05601 0.00004 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 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 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0.00002 -0.00021 0.00017 -0.00005 0.00011 -0.00003 0.00000 -0.00007 -0.00001 0.00010 0.00006 -0.00004 -0.00003 0.00004 -0.00001 -0.00007 0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00003 0.00000 0.00000 -0.00002 0.00006 -0.00001 0.00002 -0.00004 -0.00004 0.00001 0.00013 -0.00015 -0.00001 0.00000 0.00004 -0.00001 -0.00011 0.00002 0.00013 -0.00003 0.00001 -0.00002 -0.00006 -0.00001 -0.00001 0.00010 -0.00003 0.00002 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00004 -0.00001 -0.00003 -0.00005 0.00002 0.00000 -0.00004 0.00005 0.00002 0.00001 0.00005 -0.00002 -0.00004 -0.00002 0.00071 0.00060 0.00055 -0.00043 -0.00044 -0.00048 -0.00008 -0.00006 -0.00005 0.00006 0.00009 0.00010 0.00012 0.00015 0.00016 0.00052 0.00051 0.00039 0.00060 0.00058 0.00046 0.00056 0.00054 0.00042 0.00173 0.00184 0.00176 0.00144 0.00155 0.00147 0.00156 0.00167 0.00159 -0.00053 -0.00057 -0.00052 -0.00051 -0.00055 -0.00050 -0.00048 -0.00053 -0.00047 -0.00023 -0.00023 -0.00024 -0.00020 -0.00020 -0.00021 -0.00019 -0.00019 -0.00020 0.00014 0.00013 0.00014 0.00016 0.00014 0.00016 0.00012 0.00011 0.00013 0.00022 0.00029 0.00030 0.00021 0.00029 0.00030 0.00025 0.00033 0.00034 0.00003 0.00001 0.00004 0.00007 0.00006 0.00008 0.00001 -0.00001 0.00002 -0.00020 -0.00026 -0.00022 -0.00027 -0.00028 -0.00033 0.00003 0.00002 0.00004 0.00008 0.00007 0.00009 0.00005 0.00004 0.00006 2.82707 2.77695 2.36997 2.94159 2.92453 2.91265 2.91831 2.09619 2.09742 2.92011 2.09474 2.09038 2.93332 2.09945 2.09951 2.94199 2.92457 2.10291 2.08865 2.08902 2.08743 2.08361 2.08846 2.08585 2.86679 2.10244 2.08968 2.09202 2.08581 2.08999 2.89264 2.09861 2.10110 2.12440 2.08935 2.08571 2.08618 2.04577 1.93539 1.93146 1.78897 1.92400 1.95695 1.92353 2.00748 1.88412 1.89965 1.91658 1.90098 1.84839 1.95527 1.91787 1.89347 1.90338 1.93315 1.85823 1.99986 1.90945 1.89741 1.89998 1.89780 1.85377 1.92017 1.96154 1.87941 1.92952 1.88058 1.88989 1.95752 1.92239 1.92078 1.87716 1.89519 1.88897 1.92906 1.93520 1.91845 1.90099 1.88096 1.89807 1.96526 1.89588 1.94469 1.86782 1.90950 1.87695 1.92935 1.94618 1.94660 1.88518 1.87617 1.87750 1.85966 1.93255 1.93385 1.92662 1.92704 1.88467 2.18954 2.10143 1.99215 1.93084 1.92539 1.92880 1.89599 1.89565 1.88611 1.09406 -1.04676 -3.09758 3.13339 1.03782 -1.05298 0.95195 3.09842 -1.18610 3.09710 -1.03963 0.95904 -1.03610 1.11036 3.10903 1.23453 -2.95858 -0.87727 -0.91291 1.17717 -3.02471 -3.08227 -0.99219 1.08911 -0.94033 -3.05021 1.13377 1.13614 -0.97374 -3.07295 -2.99679 1.17651 -0.92269 -3.00972 1.15479 -0.87029 1.14444 -0.97424 -2.99931 -0.87238 -2.99106 1.26706 -3.07876 1.06552 -0.95183 -0.95176 -3.09067 1.17517 1.08770 -1.05121 -3.06856 3.00912 -1.11589 0.96405 -1.13005 1.02813 3.10807 0.88239 3.04057 -1.16267 -2.98891 -0.92332 1.14119 1.11755 -3.10004 -1.03554 -0.94458 1.12102 -3.09766 -1.04354 1.05389 -3.12989 1.10942 -3.07634 -0.97693 -3.11734 -1.01991 1.07950 -2.34509 0.80867 1.85611 -1.27332 -0.17252 2.98123 -3.13780 -1.03947 1.04525 -1.03840 1.05993 -3.13854 1.04419 -3.14067 -1.05595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.003914 0.000637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.350659e-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 3 3 3 4 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 3 12 13 4 8 9 5 15 16 6 17 18 7 19 20 10 11 21 22 23 24 25 26 27 13 28 29 30 31 32 14 33 34 35 36 37 38 1.4959 1.4695 1.2541 1.5567 1.5476 1.5413 1.5443 1.1093 1.1099 1.5453 1.1085 1.1062 1.5523 1.111 1.111 1.5568 1.5476 1.1128 1.1053 1.1055 1.1046 1.1026 1.1052 1.1038 1.5171 1.1126 1.1058 1.1071 1.1038 1.106 1.5307 1.1106 1.1119 1.1242 1.1056 1.1037 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 4 4 8 3 3 3 5 5 15 4 4 4 6 6 17 5 5 5 7 7 19 6 6 6 10 10 11 3 3 3 22 22 23 3 3 3 25 25 26 7 7 7 13 13 28 7 7 7 30 30 31 1 1 1 14 14 33 2 2 10 12 12 12 36 36 37 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 12 4 8 9 8 9 9 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 10 11 21 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 14 33 34 33 34 34 10 35 35 36 37 38 37 38 38 117.2129 110.902 110.655 102.5032 110.2309 112.1264 110.2103 115.0244 107.9527 108.8366 109.8082 108.9203 105.9065 112.0264 109.8863 108.4915 109.0545 110.76 106.469 114.585 109.4017 108.7122 108.861 108.7359 106.2142 110.0142 112.3886 107.6812 110.5557 107.7513 108.2827 112.1503 110.1537 110.0535 107.5536 108.5837 108.2305 110.5333 110.8774 109.9113 108.9203 107.7705 108.7522 112.6048 108.6266 111.4228 107.0128 109.4075 107.5405 110.544 111.5059 111.5319 108.0142 107.4967 107.5726 106.5488 110.7246 110.8019 110.3888 110.4141 107.9828 125.4516 120.4053 114.1394 110.6278 110.316 110.5097 108.6333 108.6151 108.0674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 3 3 3 1 1 1 8 8 8 9 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 11 11 11 21 21 21 6 6 6 10 10 10 21 21 21 7 7 28 28 29 29 1 1 1 33 33 33 34 34 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 3 3 3 12 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 8 9 14 33 34 5 15 16 5 15 16 5 15 16 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 10 11 21 10 11 21 10 11 21 13 28 29 13 28 29 13 28 29 30 31 32 30 31 32 30 31 32 2 35 2 35 2 35 36 37 38 36 37 38 36 37 62.6446 -60.009 -177.5098 179.5549 59.4878 -60.3039 54.5477 177.5296 -67.9555 177.4468 -59.5714 54.9436 -59.3714 63.6104 178.1254 70.7035 -169.5429 -50.2863 -52.34 67.4136 -173.3299 -176.6329 -56.8793 62.3773 -53.9763 -174.8694 64.8593 65.0134 -55.8798 -176.151 -171.7932 67.3137 -52.9576 -172.4141 66.197 -49.834 65.6009 -55.7881 -171.8191 -49.9558 -171.3447 72.6242 -176.3868 61.0631 -54.5223 -54.5204 -177.0705 67.3441 62.3313 -60.2188 -175.8042 172.4017 -63.9428 55.2282 -64.7559 58.8996 178.0706 50.5501 174.2057 -66.6233 -171.2644 -52.919 65.368 64.0186 -177.636 -59.349 -54.1346 64.2108 -177.5022 -59.7921 60.3825 -179.3314 63.5611 -176.2643 -55.9783 -178.6109 -58.4363 61.8498 -134.3518 46.348 106.3598 -72.9403 -9.8689 170.8309 -179.7842 -59.5584 59.8863 -59.5006 60.7252 -179.8301 59.8246 -179.9496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 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2S 37 H 1S 2S 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|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 1.13229 0.85942 0.93712 0.92431 1.35411 0.97675 1.12168 0.46644 0.15331 0.33249 1.13252 0.85917 0.98056 0.84234 1.14986 1.03226 1.19608 0.29927 0.28621 0.38644 1.17445 0.81391 0.74786 0.42835 0.89436 0.74085 0.88436 -0.00683 -0.08664 -0.03204 1.17426 0.81412 0.72243 0.64360 0.86610 0.91918 0.89503 0.04655 0.27070 0.17420 1.17423 0.81417 0.72176 0.62189 0.86030 0.93342 0.89004 0.04092 0.21631 0.13678 1.17428 0.81414 0.72383 0.62679 0.86451 0.92010 0.88338 0.04099 0.21964 0.14574 1.17432 0.81414 0.72476 0.55692 0.84972 0.88622 0.88396 0.02742 0.02744 0.07297 1.17420 0.81423 0.72545 0.70143 0.89650 0.92588 0.91140 0.18458 0.26625 0.20469 1.17420 0.81423 0.72598 0.70700 0.93590 0.90644 0.89141 0.25032 0.20571 0.17883 1.17425 0.81411 0.73026 0.62445 0.86974 0.93083 0.89846 0.05483 0.23543 0.14204 1.17421 0.81431 0.72480 0.70278 0.93105 0.87580 0.92141 0.23125 0.14271 0.23390 1.17427 0.81422 0.74386 0.57305 0.96763 0.83735 0.83389 0.15907 0.02240 0.10400 1.17465 0.81389 0.80029 0.45433 0.85542 0.77098 0.85444 0.09273 0.12097 0.15934 1.17419 0.81429 0.72641 0.67402 0.93334 0.88032 0.91939 0.24689 0.13690 0.20253 0.51760 0.27312 0.52079 0.25456 0.52023 0.26288 0.51906 0.24312 0.51836 0.27447 0.51975 0.28380 0.52128 0.27115 0.51684 0.26086 0.51442 0.25862 0.51138 0.24764 0.51397 0.24524 0.51415 0.27993 0.51265 0.25681 0.51230 0.26436 0.51249 0.25620 0.51382 0.27056 0.51654 0.25034 0.51628 0.25306 0.52502 0.27250 0.52600 0.28661 0.51983 0.31571 0.51384 0.28412 0.51340 0.26141 0.51339 0.26474 -2.7353 2.2091 0.9181 3.6339 -115.6554 -86.3440 -88.5701 8.3712 -7.4164 -1.8326 -18.7989 10.5125 8.2864 8.3712 -7.4164 -1.8326 -171.6878 4.4872 -1.4103 4.0477 58.7982 -6.4107 15.1424 0.1404 1.7931 7.2021 -6807.4203 -971.4218 -402.2693 302.0339 -104.2045 0.9037 -0.8459 19.7484 -4.6963 -1072.5144 -975.1989 -228.8930 -8.4458 2.2794 1.0820 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 0 176.12719999999996 AuxInfo=1/0/N:14,11,8,9,12,5,6,10,4,13,7,3,2,1/E:(3,4)/CRV:10.3,13.1/rA:38OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1;s2s10;s12;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.988420 0.000000 1.495938 8.835398 0.000000 2.514496 7.500629 1.556678 0.000000 3.028225 6.235113 2.615719 1.544322 0.000000 4.409547 4.942802 3.973538 2.561806 1.545294 0.000000 5.444167 3.639237 5.219646 3.968613 2.606414 1.552266 0.000000 2.503211 10.039329 1.547578 2.546446 3.957561 5.099537 6.497775 0.000000 2.368901 9.197305 1.541279 2.570245 3.122108 4.587768 5.582548 2.533492 0.000000 6.830607 2.466054 6.503255 5.098786 3.953633 2.547021 1.556801 7.634847 6.952963 0.000000 5.392088 3.847052 5.592748 4.593405 3.163848 2.575788 1.547622 6.959818 6.009192 2.551604 0.000000 1.469520 9.081616 2.531380 3.081007 3.633139 4.680426 5.753130 3.045957 3.762903 6.992770 5.530616 0.000000 7.991609 1.254133 7.752081 6.434610 5.144161 3.906660 2.557483 8.980810 8.029910 1.517068 3.079507 8.219399 0.000000 2.404998 9.585383 3.812208 4.438071 4.638364 5.661472 6.455141 4.407569 4.736587 7.741639 5.874708 1.530722 8.812154 0.000000 3.453882 7.671180 2.172143 1.109266 2.185502 2.855676 4.275050 2.755566 2.821126 5.219286 5.199261 4.093971 6.563483 5.500562 0.000000 2.819723 7.542139 2.184228 1.109913 2.174492 2.718111 4.211585 2.731892 3.516802 5.159156 4.738713 2.822447 6.589380 4.249670 1.771226 0.000000 3.459134 6.372846 2.923194 2.185928 1.108491 2.176035 2.809128 4.331171 2.844962 4.202153 3.477808 4.382375 5.192114 5.294489 2.495980 3.091463 0.000000 2.594193 6.417807 2.775316 2.166144 1.106178 2.196213 2.894699 4.204086 3.340557 4.346641 2.866793 3.071007 5.418313 3.793685 3.084612 2.574941 1.774154 0.000000 4.503855 5.093394 4.224913 2.813100 2.182390 1.110986 2.181472 5.178118 5.144609 2.812047 2.802357 4.416606 4.254172 5.385804 3.246621 2.511328 3.093565 2.531982 0.000000 5.006779 5.149468 4.254787 2.750091 2.173449 1.111019 2.179862 5.187982 4.788234 2.693331 3.520434 5.361968 4.081023 6.502439 2.592030 2.949357 2.545517 3.099978 1.777069 0.000000 5.652301 3.948940 5.328590 4.211731 2.795758 2.167298 1.112817 6.676367 5.378528 2.172182 2.171182 6.217134 2.737128 6.913807 4.389821 4.708778 2.540066 3.184335 3.085016 2.528922 0.000000 2.875818 10.018006 2.215069 2.759968 4.220641 5.137869 6.607707 1.105292 3.511435 7.622433 7.031609 2.863844 9.039885 4.296456 3.041229 2.480379 4.826575 4.425535 4.982511 5.240426 6.958202 0.000000 3.453416 10.235797 2.189966 2.851493 4.300746 5.326317 6.749481 1.105473 2.754050 7.788886 7.425552 4.102804 9.137437 5.492127 2.607877 3.160143 4.524964 4.783556 5.512767 5.186486 6.835805 1.783470 0.000000 2.683698 10.959183 2.188053 3.506501 4.784374 6.045879 7.373621 1.104633 2.796925 8.592200 7.705464 3.255476 9.896096 4.363104 3.791512 3.722270 5.071791 4.866317 6.134451 6.211659 7.507243 1.794460 1.790622 0.000000 2.548781 8.604784 2.187098 2.865244 2.830988 4.321407 5.048471 3.494049 1.102596 6.506261 5.341634 3.972883 7.439853 4.715694 3.265696 3.866228 2.326706 2.885844 4.993528 4.671546 4.736402 4.366757 3.801573 3.762952 0.000000 3.362492 9.247549 2.193401 2.798741 3.419731 4.700369 5.718151 2.849279 1.105171 6.964934 6.398938 4.663832 8.039283 5.763030 2.599420 3.805509 2.980114 3.936969 5.362551 4.647593 5.409490 3.841088 2.621488 3.256740 1.796487 0.000000 2.635236 10.235985 2.180066 3.522854 4.149392 5.646019 6.619775 2.716942 1.103798 8.022433 6.927599 4.015465 9.077274 4.805117 3.797806 4.343809 3.893697 4.207551 6.141781 5.880264 6.408496 3.764930 2.999160 2.523778 1.782409 1.795577 0.000000 7.109774 3.064774 6.550004 5.078320 4.136519 2.711985 2.183557 7.561768 6.953160 1.112586 3.506301 7.357714 2.127682 8.276082 4.959894 5.178840 4.298872 4.772715 3.088467 2.382857 2.516254 7.567727 7.559772 8.572911 6.617958 6.794887 8.051322 0.000000 6.997815 2.618050 6.762940 5.327322 4.331585 2.854004 2.214511 7.793490 7.427522 1.105824 2.812310 6.927356 2.153888 7.646720 5.531914 5.154593 4.818521 4.616931 2.669023 3.088641 3.106902 7.625688 8.018007 8.763378 7.059878 7.516478 8.477310 1.789493 0.000000 5.485862 4.036530 5.795022 4.763272 3.541679 2.832829 2.196175 7.040653 6.461694 2.831579 1.107052 5.326289 3.512491 5.619497 5.450027 4.650670 4.132330 3.149390 2.604696 3.810866 3.098937 6.943507 7.584788 7.795991 5.912393 6.919022 7.352997 3.823372 2.642222 0.000000 4.647974 4.881109 5.023596 4.292435 2.853531 2.850806 2.205878 6.470843 5.330439 3.522970 1.103771 4.909385 4.059165 5.120510 5.028569 4.567388 3.075438 2.266804 3.179667 3.877959 2.516215 6.643659 7.018914 7.101878 4.575241 5.849441 6.160228 4.361615 3.846825 1.788756 0.000000 6.378136 3.308587 6.613231 5.646824 4.170741 3.542215 2.207884 8.017341 6.901447 2.784946 1.105985 6.550008 2.721176 6.764497 6.200890 5.836060 4.312185 3.877633 3.815287 4.365568 2.539946 8.124921 8.463923 8.740296 6.140860 7.264911 7.800523 3.815540 3.119824 1.784655 1.782874 0.000000 2.132578 9.918783 2.816167 3.495200 4.393492 5.382520 6.600322 2.717560 4.141038 7.752838 6.504641 1.110564 9.059724 2.181962 4.343936 3.082933 5.150751 4.017900 5.044079 5.917807 7.085876 2.278732 3.787077 2.798272 4.600474 4.945515 4.253989 8.020496 7.632449 6.246509 5.953725 7.552733 0.000000 2.134537 8.178962 2.823980 2.763182 3.153931 3.901376 4.987639 3.457969 4.174104 6.105353 4.791168 1.111862 7.373827 2.183262 3.797421 2.239782 4.094503 2.638093 3.462318 4.622494 5.599354 3.101486 4.389348 3.956579 4.301457 4.944827 4.669758 6.493977 5.940542 4.460856 4.343597 5.842982 1.797784 0.000000 8.069256 2.064909 7.792548 6.577029 5.213909 4.196224 2.777449 9.092903 7.851715 2.227173 3.344820 8.483600 1.124210 9.058847 6.657985 6.911361 5.022772 5.514233 4.784441 4.332371 2.490274 9.285841 9.203575 9.964847 7.177251 7.809111 8.876798 2.616250 3.122271 4.058481 4.125142 2.878643 9.364488 7.742859 0.000000 3.382343 9.877479 4.680514 5.143688 5.368058 6.189530 6.970343 5.103799 5.747424 8.129957 6.304891 2.181295 9.211051 1.105648 6.197887 4.743140 6.141626 4.531864 5.731423 7.043974 7.558596 4.777545 6.192532 5.083524 5.769535 6.736107 5.837220 8.707569 7.889168 5.865194 5.663920 7.174191 2.526640 2.529768 9.569616 0.000000 2.649286 10.533586 4.072530 5.014726 5.324619 6.503635 7.310258 4.513693 4.774925 8.664844 6.760471 2.175882 9.713438 1.103715 6.015147 4.959582 5.836055 4.523078 6.331039 7.294864 7.658553 4.545490 5.599126 4.198245 4.810894 5.842283 4.588364 9.163737 8.642268 6.603431 5.918827 7.620519 2.528848 3.100377 9.879270 1.794562 0.000000 2.655025 8.927261 4.082468 4.542434 4.369273 5.354261 5.907862 4.995688 4.808480 7.240644 5.146684 2.178528 8.176513 1.103965 5.640108 4.490940 4.939661 3.369991 5.170822 6.300297 6.321195 5.009265 6.024566 5.043582 4.532673 5.846851 4.978706 7.874181 7.203806 4.961263 4.309679 5.943856 3.100946 2.531513 8.371138 1.794560 1.786813 0.000000 1.2021333 0.2225038 0.2026677 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= 184 184 184 184 184 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 7894 LenP2D= 25453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.53D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.833717699112 -620.985863749009 -0.152146049897 -621.163603332673 -0.177739583664 -620.458427054825 0.705176277848 -621.167841126237 -0.709414071412 -621.248922268258 -0.081081142021 -621.249307502985 -0.000385234727 -621.249358907260 -0.000051404275 -621.249361477462 -0.000002570201 -621.249424164744 -0.000062687282 -621.249424345787 -0.000000181043 -621.249424310858 0.000000034929 -621.249424400411 -0.000000089554 -621.249424409315 -0.000000008904 -621.249424409559 -0.000000000244 -621.249424409579 -0.000000000020 -621.249424409582 -0.000000000003 -621.249424410 17 6.189033352123e+02 -3.328681011360e+03 1.147458983739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327843. IVT= 128042 IEndB= 128042 NGot= 2818572288 MDV= 2660619986 LenX= 2660619986 LenY= 2660584201 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07616119e+00 8.69132850e-01 3.61206688e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003964106 -0.015247526 -0.026002271 0.029847465 -0.028030111 0.011354142 0.004022333 0.014051791 0.005526214 0.005020016 0.025410480 0.000562412 -0.000477201 -0.003236273 0.006205633 0.000954391 0.002238957 -0.007593858 -0.001652706 -0.003962179 0.003734308 -0.001311814 0.015632047 0.010618623 -0.001663891 -0.001969141 -0.005087999 0.006737949 -0.004162885 0.001929351 -0.000080459 0.000057708 -0.003857138 -0.004531604 -0.038402029 0.004898503 -0.025293227 0.019864095 -0.003664870 -0.002475592 -0.004481867 -0.011158054 0.000374846 0.007803501 0.002438705 -0.002247561 -0.005935585 0.003969638 -0.000284692 0.003953065 -0.006483115 -0.002110255 -0.006084519 -0.004425441 0.000908929 -0.005435674 0.005728993 0.000923209 0.007307335 0.004214810 -0.000913840 0.006863918 -0.005865886 0.001142106 -0.002566359 0.005144996 -0.001324087 0.006666670 -0.000185763 -0.003337856 -0.001713839 -0.004793648 0.005438891 -0.002194705 -0.002023854 0.001774997 0.005361842 0.002461906 -0.006240986 -0.000401995 0.000092867 -0.001679673 0.009575947 0.002721298 -0.000808781 -0.004197091 0.005073721 -0.000094735 -0.004848398 0.005232632 -0.005658768 -0.001033501 -0.003226077 0.006528784 -0.002241007 -0.002716471 -0.004767308 0.006068524 0.008389545 0.008717743 0.005823491 0.007865355 -0.000756261 0.007645404 -0.010689943 0.000110767 -0.004483956 0.005418387 -0.006034232 -0.001346305 -0.002376716 0.005207207 -0.002349827 -0.003430934 0.038402029 0.008676207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -621.267062551635 -621.267069779490 -0.000007227854 -621.267069750387 0.000000029102 -621.267069801266 -0.000000050878 -621.267069813030 -0.000000011764 -621.267069813623 -0.000000000593 -621.267069813630 -0.000000000007 -621.267069813652 -0.000000000022 -621.267069814 8 6.179776076076e+02 -3.294342048904e+03 1.130932376658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327843. IVT= 128042 IEndB= 128042 NGot= 2818572288 MDV= 2660619986 LenX= 2660619986 LenY= 2660584201 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.766189 -18.748017 -9.988451 -9.954933 -9.936335 -9.916646 -9.907608 -9.897380 -9.894037 -9.890459 -9.887080 -9.885178 -9.882750 -9.878939 -0.956694 -0.915145 -0.751019 -0.729995 -0.690610 -0.663433 -0.645211 -0.620597 -0.614157 -0.555809 -0.547611 -0.515855 -0.510701 -0.487584 -0.434536 -0.428172 -0.419820 -0.412696 -0.407330 -0.397912 -0.389141 -0.380086 -0.366554 -0.357022 -0.353229 -0.348571 -0.341474 -0.333926 -0.327537 -0.325669 -0.321465 -0.313787 -0.308865 -0.306806 -0.301595 -0.290786 -0.285266 -0.281400 -0.275124 -0.245084 -0.202985 -0.196534 -0.075875 0.061973 0.074619 0.076974 0.091469 0.097006 0.100437 0.101956 0.106679 0.112649 0.120105 0.122746 0.125576 0.131776 0.139699 0.140325 0.148238 0.153093 0.154857 0.162165 0.167269 0.170423 0.175159 0.177669 0.182342 0.185548 0.195181 0.197657 0.201568 0.207049 0.211241 0.212305 0.223072 0.231355 0.237574 0.250380 0.258058 0.265569 0.268500 0.279063 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1.346772 1.450191 1.418810 1.531216 1.468449 1.336355 1.385549 1.470669 1.475749 1.391350 1.249943 1.481865 1.102031 1.065523 1.085831 1.122519 1.025669 1.152649 1.284547 1.187083 1.707931 1.093867 1.215029 1.103605 1.394283 1.218998 1.186175 1.273633 1.144166 1.331739 1.274677 1.201272 1.348620 1.230390 1.312503 1.185886 1.420717 2.040039 2.233728 2.200436 2.016574 1.427383 1.422807 1.266588 1.038108 1.154934 1.170841 1.099557 1.111583 1.132643 1.167623 1.178183 1.307285 1.239482 1.024875 1.118726 1.255676 1.108210 1.015505 1.290312 1.049725 1.159455 1.107372 1.121108 1.004232 1.134978 1.173508 1.353046 1.269372 1.226177 1.221560 1.440557 1.403124 1.294476 1.465933 1.468424 1.584367 1.403527 1.331421 1.615299 1.561928 1.696146 1.285940 1.460646 1.399787 1.627867 1.319230 1.736588 1.893911 1.619117 1.351855 1.586658 2.027051 2.004045 1.930219 1.958513 2.097295 2.676620 2.030031 1.978727 1.921837 1.905548 2.220074 2.106330 2.874970 2.340062 2.146376 2.542152 2.102397 1.889978 1.638024 1.810481 1.940573 2.420492 2.251993 2.547588 2.609806 2.667057 2.568961 2.769705 2.825941 2.981855 2.898702 2.812840 3.036874 3.163182 3.074271 3.035009 2.972006 2.733685 2.893844 2.907455 2.703576 2.694740 2.595575 2.589068 2.593521 2.646403 2.631004 2.689407 2.642138 2.612330 2.654748 2.655369 2.725563 2.603660 2.733111 2.957539 2.794837 2.729853 2.644576 2.715351 2.809057 2.852610 2.925988 2.938836 4.945024 5.268786 57.411043 57.408708 57.408453 57.412399 57.410616 57.383552 57.396574 57.395654 57.386539 57.382870 57.385586 57.375694 105.846334 105.845086 6.179776076076D+02 PT2945.300S Tue Sep 5 15:07:46 2017 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.257920 -0.164713 0.441378 -0.526167 -0.409839 -0.413397 -0.017856 -0.804623 -0.790005 -0.474405 -0.752202 -0.229754 -0.097038 -0.708289 0.209279 0.224650 0.216890 0.237820 0.207177 0.196454 0.207573 0.222299 0.226963 0.240981 0.240796 0.205920 0.230534 0.223341 0.231311 0.215622 0.233128 0.230666 0.202475 0.187390 0.164461 0.202040 0.225189 0.221873 0.00000 -9.91665 -9.90761 -9.89738 -9.89404 -9.89046 -9.88708 -9.88518 -9.88275 -9.87894 -0.95669 -0.91514 -0.75102 -0.73000 -0.69061 -0.66343 -0.64521 -0.62060 -0.61416 -0.55581 -0.54761 -0.51585 -0.51070 -0.48758 -0.43454 -0.42817 -0.41982 -0.41270 -0.40733 -0.39791 -0.38914 -0.38009 -0.36655 -0.35702 -0.35323 -0.34857 -0.34147 -0.33393 -0.32754 -0.32567 -0.32147 -0.31379 -0.30887 -0.30681 -0.30160 -0.29079 -0.28527 -0.28140 -0.27512 -0.24508 -0.20298 -0.19653 -0.07588 0.06197 0.07462 0.07697 0.09147 0.09701 0.10044 0.10196 0.10668 0.11265 0.12010 0.12275 0.12558 0.13178 0.13970 0.14032 0.14824 0.15309 0.15486 0.16216 0.16727 0.17042 0.17516 0.17767 0.18234 0.18555 0.19518 0.19766 0.20157 0.20705 0.21124 0.21231 0.22307 0.23136 0.23757 0.25038 0.25806 0.26557 0.26850 0.27906 0.28946 0.29256 0.29893 0.30209 0.30576 0.31201 0.32698 0.33715 0.34260 0.34631 0.35278 0.35672 0.37308 0.37961 0.38815 0.40206 0.40671 0.41808 0.42413 0.43831 0.45679 0.46204 0.48464 0.48792 0.49800 0.50550 0.51143 0.51892 0.54855 0.55274 0.56853 0.59311 0.61007 0.70000 0.72374 0.73387 0.78957 0.80913 0.81267 0.85128 0.86562 0.88713 0.91691 0.92845 0.93591 0.94369 0.95430 0.97918 0.99923 1.01140 1.01935 1.03601 1.05347 1.06339 1.07141 1.07801 1.08353 1.09287 1.10528 1.11273 1.11348 1.12733 1.15079 1.15472 1.16778 1.19047 1.22042 1.22592 1.24752 1.26851 1.28571 1.29481 1.31317 1.34721 1.40077 1.52821 1.64890 1.76350 22.42334 22.48035 22.52173 22.55008 22.60434 22.63028 22.63530 22.64159 22.65476 22.65845 22.68024 22.69869 41.50833 41.56897 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76619 -18.74802 -9.98845 -9.95493 -9.93633 -9.91665 -9.90761 -9.89738 -9.89404 -9.89046 -9.88708 -9.88518 -9.88275 -9.87894 -0.95669 -0.91514 -0.75102 -0.73000 -0.69061 -0.66343 -0.64521 -0.62060 -0.61416 -0.55581 -0.54761 -0.51585 -0.51070 -0.48758 -0.43454 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|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 1.13241 0.85935 0.94177 0.93953 1.34431 0.94647 1.11221 0.48310 0.17819 0.36252 1.13258 0.85913 0.98233 0.85587 1.11356 0.99075 1.25142 0.27243 0.31900 0.40683 1.17456 0.81393 0.74675 0.46058 0.88364 0.70702 0.88354 0.01158 -0.05889 -0.01977 1.17430 0.81416 0.72226 0.64643 0.85998 0.91007 0.88769 0.04182 0.24718 0.16513 1.17427 0.81419 0.72057 0.63391 0.85539 0.92482 0.88388 0.04524 0.20460 0.14204 1.17432 0.81416 0.72226 0.64068 0.85992 0.91114 0.87829 0.04491 0.20427 0.14947 1.17436 0.81415 0.72299 0.57180 0.84432 0.87637 0.87845 0.02929 0.03143 0.07738 1.17424 0.81426 0.72477 0.70422 0.89445 0.91467 0.90309 0.19164 0.23273 0.20088 1.17424 0.81424 0.72568 0.70816 0.93192 0.90270 0.87986 0.24748 0.20409 0.16529 1.17428 0.81413 0.72880 0.63625 0.86460 0.92131 0.89306 0.05568 0.23361 0.13732 1.17425 0.81433 0.72369 0.70808 0.92465 0.86691 0.91596 0.23260 0.14254 0.23075 1.17441 0.81425 0.74533 0.59820 0.95082 0.79806 0.83301 0.17161 0.03014 0.11030 1.17471 0.81392 0.80056 0.46785 0.84935 0.71028 0.89018 0.07176 0.14299 0.15734 1.17424 0.81434 0.72667 0.68214 0.93028 0.87390 0.90824 0.24081 0.14109 0.19182 0.51276 0.28118 0.51466 0.28249 0.51498 0.27841 0.51327 0.25466 0.51294 0.28916 0.51418 0.29720 0.51506 0.29127 0.51214 0.27441 0.50955 0.27306 0.50863 0.25931 0.51091 0.24882 0.51025 0.29351 0.50975 0.26397 0.50442 0.27473 0.50815 0.25595 0.50935 0.28034 0.51230 0.25786 0.51157 0.26148 0.51727 0.28867 0.51714 0.29964 0.51055 0.33104 0.50856 0.29122 0.50892 0.26349 0.50909 0.26717 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.299852 -0.183896 0.397072 -0.469022 -0.398911 -0.399411 -0.020533 -0.754949 -0.753639 -0.459032 -0.733765 -0.226136 -0.078945 -0.683531 0.206060 0.202853 0.206619 0.232063 0.197899 0.188616 0.193672 0.213443 0.217393 0.232054 0.240270 0.196244 0.226278 0.220854 0.235899 0.210305 0.229831 0.226948 0.194064 0.183222 0.158413 0.200220 0.227587 0.223740 0.00000 -1.24372842e+00 6.59973953e-01 3.71343131e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1612 1.6775 0.9439 3.7011 -120.4956 -84.8553 -88.6447 6.4705 -7.0608 -1.6350 -22.4971 13.1433 9.3538 6.4705 -7.0608 -1.6350 -216.8876 -1.7250 -2.5750 3.6860 40.6908 -6.0902 14.1393 -1.6739 1.9124 4.9361 -7324.7999 -1024.0879 -413.4650 178.0262 -93.5161 -34.7849 -17.7752 19.1359 -22.1080 -1081.2300 -1004.3910 -242.0704 -18.7881 3.3367 -11.5456 0 -621.2670698 4.13E-9 1.325E-5 -16.726037,9.7717097,6.9543273,4.8106815,-5.249566,-1.2156074 C01 [X(C12H24O2)] -1.2437284 0.659974 0.3713431 @ 0.000048404 -0.000019127 -0.000020530 -0.000015433 0.000016699 -0.000016676 -0.000021350 0.000058632 0.000032068 -0.000015817 -0.000022597 -0.000011983 0.000010937 0.000002722 0.000000696 -0.000002666 -0.000005626 -0.000011710 -0.000027527 0.000010213 -0.000007986 -0.000004451 -0.000019876 -0.000003155 -0.000016677 0.000003755 0.000003458 0.000021203 0.000020454 0.000011229 0.000001706 0.000001336 -0.000001816 -0.000018148 -0.000024163 0.000056986 0.000008717 -0.000014017 -0.000007398 0.000002763 0.000008648 0.000012363 0.000001001 -0.000001269 0.000007853 0.000009686 0.000007540 0.000000369 -0.000004812 0.000000118 0.000004234 -0.000002955 -0.000003360 0.000001479 0.000004170 0.000004529 -0.000003702 0.000001757 -0.000001935 -0.000001709 0.000001596 0.000000420 -0.000000744 -0.000003225 0.000011420 0.000004873 0.000007435 -0.000002864 0.000007760 0.000005662 0.000000268 0.000014709 -0.000004607 -0.000005855 0.000001060 0.000002038 -0.000004209 0.000001211 0.000001680 0.000007812 0.000003980 -0.000003071 -0.000010218 -0.000005804 0.000003607 0.000002860 -0.000012296 -0.000000120 0.000002239 -0.000007900 0.000001983 -0.000001860 -0.000002890 -0.000005679 0.000003325 -0.000006361 0.000014733 -0.000007821 -0.000017203 -0.000002899 -0.000004056 -0.000017622 -0.000001306 -0.000000396 -0.000000537 0.000003367 0.000000556 -0.000004497 0.000001280 -0.000006792 -0.000000093 -0.000002982 -0.000007504 -0.000001716 176.12719999999996 AuxInfo=1/0/N:14,11,8,9,12,5,6,10,4,13,7,3,2,1/E:(3,4)/CRV:10.3,13.1/rA:38OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1;s2s10;s12;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000160707 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,11,8,9,12,5,6,10,4,13,7,3,2,1/E:(3,4)/CRV:10.3,13.1/rA:38OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1;s2s10;s12;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5710.inp" -scrdir="/scratch/" chk=000160707-Freq.chk nprocshared=8 mem=21GB #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 000160707 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000158 0.000043 0.088873 0.028053 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.092502e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 924.1650274974 188 432 188 56 56 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 38 38 38 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 0 176.12719999999996 AuxInfo=1/0/N:14,11,8,9,12,5,6,10,4,13,7,3,2,1/E:(3,4)/CRV:10.3,13.1/rA:38OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1;s2s10;s12;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.988419 0.000000 1.495938 8.835398 0.000000 2.514496 7.500628 1.556678 0.000000 3.028224 6.235112 2.615719 1.544322 0.000000 4.409546 4.942802 3.973537 2.561805 1.545294 0.000000 5.444167 3.639237 5.219646 3.968613 2.606414 1.552267 0.000000 2.503211 10.039329 1.547578 2.546446 3.957561 5.099537 6.497775 0.000000 2.368901 9.197305 1.541279 2.570246 3.122108 4.587768 5.582548 2.533492 0.000000 6.830606 2.466054 6.503255 5.098785 3.953632 2.547021 1.556800 7.634847 6.952963 0.000000 5.392088 3.847051 5.592748 4.593404 3.163848 2.575788 1.547622 6.959817 6.009192 2.551603 0.000000 1.469520 9.081615 2.531381 3.081006 3.633139 4.680425 5.753130 3.045957 3.762904 6.992770 5.530616 0.000000 7.991608 1.254133 7.752081 6.434610 5.144161 3.906660 2.557483 8.980810 8.029910 1.517068 3.079506 8.219398 0.000000 2.404998 9.585383 3.812208 4.438070 4.638363 5.661472 6.455140 4.407569 4.736588 7.741638 5.874708 1.530722 8.812154 0.000000 3.453882 7.671179 2.172143 1.109266 2.185502 2.855675 4.275050 2.755566 2.821126 5.219285 5.199260 4.093971 6.563483 5.500562 0.000000 2.819723 7.542139 2.184228 1.109913 2.174492 2.718110 4.211585 2.731893 3.516802 5.159155 4.738713 2.822447 6.589380 4.249670 1.771226 0.000000 3.459133 6.372846 2.923194 2.185928 1.108491 2.176035 2.809129 4.331170 2.844962 4.202153 3.477808 4.382375 5.192114 5.294488 2.495979 3.091463 0.000000 2.594192 6.417807 2.775315 2.166144 1.106178 2.196214 2.894700 4.204086 3.340557 4.346641 2.866794 3.071006 5.418314 3.793684 3.084612 2.574941 1.774155 0.000000 4.503854 5.093394 4.224912 2.813100 2.182390 1.110986 2.181471 5.178118 5.144609 2.812046 2.802356 4.416606 4.254172 5.385804 3.246620 2.511327 3.093565 2.531983 0.000000 5.006779 5.149468 4.254787 2.750091 2.173449 1.111019 2.179861 5.187982 4.788235 2.693330 3.520433 5.361968 4.081022 6.502439 2.592031 2.949357 2.545517 3.099979 1.777069 0.000000 5.652300 3.948940 5.328589 4.211731 2.795758 2.167298 1.112817 6.676367 5.378528 2.172182 2.171182 6.217133 2.737129 6.913806 4.389820 4.708777 2.540066 3.184335 3.085016 2.528922 0.000000 2.875817 10.018005 2.215069 2.759968 4.220641 5.137868 6.607707 1.105293 3.511436 7.622433 7.031608 2.863843 9.039885 4.296456 3.041229 2.480380 4.826574 4.425535 4.982510 5.240426 6.958202 0.000000 3.453415 10.235796 2.189966 2.851493 4.300746 5.326317 6.749481 1.105473 2.754050 7.788886 7.425552 4.102804 9.137437 5.492126 2.607877 3.160143 4.524963 4.783556 5.512767 5.186486 6.835805 1.783471 0.000000 2.683697 10.959182 2.188053 3.506501 4.784374 6.045878 7.373621 1.104632 2.796925 8.592200 7.705463 3.255475 9.896096 4.363103 3.791512 3.722270 5.071791 4.866317 6.134451 6.211659 7.507243 1.794460 1.790623 0.000000 2.548780 8.604784 2.187097 2.865244 2.830988 4.321407 5.048472 3.494048 1.102596 6.506261 5.341634 3.972884 7.439853 4.715694 3.265696 3.866229 2.326706 2.885844 4.993528 4.671546 4.736401 4.366757 3.801573 3.762952 0.000000 3.362492 9.247549 2.193401 2.798742 3.419731 4.700369 5.718151 2.849279 1.105171 6.964933 6.398938 4.663833 8.039283 5.763030 2.599419 3.805509 2.980114 3.936969 5.362550 4.647594 5.409490 3.841089 2.621488 3.256740 1.796487 0.000000 2.635236 10.235984 2.180066 3.522855 4.149392 5.646019 6.619775 2.716942 1.103798 8.022433 6.927599 4.015465 9.077274 4.805118 3.797806 4.343810 3.893697 4.207550 6.141781 5.880264 6.408496 3.764931 2.999160 2.523779 1.782408 1.795578 0.000000 7.109772 3.064774 6.550004 5.078319 4.136519 2.711984 2.183556 7.561768 6.953159 1.112586 3.506300 7.357713 2.127682 8.276081 4.959893 5.178839 4.298872 4.772715 3.088466 2.382856 2.516254 7.567726 7.559772 8.572911 6.617958 6.794887 8.051322 0.000000 6.997815 2.618049 6.762940 5.327322 4.331585 2.854005 2.214511 7.793490 7.427522 1.105825 2.812309 6.927356 2.153887 7.646720 5.531914 5.154593 4.818522 4.616932 2.669024 3.088641 3.106903 7.625688 8.018008 8.763378 7.059879 7.516478 8.477310 1.789493 0.000000 5.485861 4.036530 5.795022 4.763271 3.541679 2.832829 2.196175 7.040653 6.461694 2.831578 1.107052 5.326289 3.512491 5.619497 5.450027 4.650669 4.132331 3.149391 2.604696 3.810865 3.098937 6.943506 7.584788 7.795991 5.912393 6.919022 7.352997 3.823372 2.642222 0.000000 4.647974 4.881108 5.023597 4.292435 2.853531 2.850806 2.205879 6.470843 5.330439 3.522970 1.103772 4.909385 4.059165 5.120509 5.028569 4.567388 3.075439 2.266804 3.179668 3.877959 2.516215 6.643659 7.018914 7.101878 4.575241 5.849441 6.160228 4.361615 3.846826 1.788757 0.000000 6.378135 3.308587 6.613230 5.646823 4.170740 3.542215 2.207884 8.017341 6.901447 2.784945 1.105985 6.550008 2.721176 6.764496 6.200890 5.836060 4.312186 3.877633 3.815287 4.365568 2.539946 8.124921 8.463923 8.740296 6.140860 7.264911 7.800523 3.815540 3.119824 1.784654 1.782874 0.000000 2.132578 9.918783 2.816168 3.495200 4.393492 5.382520 6.600322 2.717561 4.141039 7.752837 6.504641 1.110564 9.059724 2.181962 4.343937 3.082933 5.150751 4.017899 5.044079 5.917807 7.085876 2.278731 3.787077 2.798272 4.600474 4.945516 4.253990 8.020495 7.632449 6.246509 5.953725 7.552732 0.000000 2.134537 8.178961 2.823980 2.763181 3.153930 3.901376 4.987639 3.457970 4.174104 6.105352 4.791168 1.111862 7.373826 2.183262 3.797421 2.239782 4.094503 2.638092 3.462318 4.622494 5.599354 3.101486 4.389348 3.956579 4.301457 4.944827 4.669758 6.493976 5.940542 4.460856 4.343596 5.842981 1.797785 0.000000 8.069256 2.064908 7.792548 6.577029 5.213910 4.196225 2.777449 9.092904 7.851715 2.227173 3.344821 8.483600 1.124210 9.058847 6.657985 6.911361 5.022773 5.514234 4.784441 4.332370 2.490275 9.285841 9.203575 9.964848 7.177251 7.809112 8.876798 2.616250 3.122271 4.058481 4.125142 2.878644 9.364488 7.742859 0.000000 3.382343 9.877478 4.680515 5.143688 5.368057 6.189530 6.970343 5.103800 5.747425 8.129956 6.304891 2.181295 9.211051 1.105648 6.197887 4.743140 6.141626 4.531864 5.731423 7.043974 7.558596 4.777545 6.192532 5.083524 5.769535 6.736108 5.837221 8.707569 7.889168 5.865193 5.663920 7.174190 2.526641 2.529768 9.569616 0.000000 2.649286 10.533585 4.072531 5.014726 5.324619 6.503634 7.310258 4.513693 4.774926 8.664843 6.760470 2.175882 9.713437 1.103715 6.015147 4.959582 5.836055 4.523077 6.331039 7.294864 7.658552 4.545490 5.599126 4.198245 4.810894 5.842284 4.588364 9.163736 8.642268 6.603430 5.918826 7.620518 2.528848 3.100377 9.879270 1.794562 0.000000 2.655025 8.927260 4.082468 4.542434 4.369273 5.354261 5.907863 4.995688 4.808481 7.240644 5.146684 2.178529 8.176513 1.103965 5.640108 4.490940 4.939661 3.369990 5.170822 6.300297 6.321195 5.009264 6.024566 5.043581 4.532673 5.846851 4.978706 7.874180 7.203806 4.961263 4.309679 5.943856 3.100946 2.531513 8.371138 1.794560 1.786813 0.000000 C12H24O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,11,8,9,12,5,6,10,4,13,7,3,2,1/E:(3,4)/CRV:10.3,13.1/rA:38OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1;s2s10;s12;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2021333 0.2225038 0.2026677 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= 8778 NPrTT= 43144 LenC2= 7894 LenP2D= 25453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.53D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.866962541455 -621.010934624130 -0.143972082675 -621.155463480402 -0.144528856272 -620.222801998140 0.932661482262 -621.156043325767 -0.933241327628 -621.266692073058 -0.110648747291 -621.266778791072 -0.000086718014 -621.266840640700 -0.000061849628 -621.266845787809 -0.000005147109 -621.267042265526 -0.000196477718 -621.267042284855 -0.000000019329 -621.267042407606 -0.000000122751 -621.267042514602 -0.000000106996 -621.267042524546 -0.000000009944 -621.267042524787 -0.000000000241 -621.267042524809 -0.000000000022 -621.267042524805 0.000000000004 -621.267042525 17 6.179777665307e+02 -3.294342301468e+03 1.130932464915e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327411. IVT= 127610 IEndB= 127610 NGot= 2818572288 MDV= 2660620418 LenX= 2660620418 LenY= 2660584633 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= 17766 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210803. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.39D-15 1.00D-09 XBig12= 1.35D+02 2.70D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.39D-15 1.00D-09 XBig12= 4.02D+01 1.36D+00. 114 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 8.37D-02 3.20D-02. 114 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 2.63D-05 4.03D-04. 43 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 1.01D-09 2.96D-06. 3 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 3.11D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 502 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.018 5.207 132.828 0.649 -1.856 116.770 223.064 13.281 211.760 -4.691 -7.650 199.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1564.900S Tue Sep 5 15:16:06 2017 -18.76619 -18.74802 -9.98845 -9.95493 -9.93633 -9.91664 -9.90761 -9.89738 -9.89403 -9.89046 -9.88708 -9.88518 -9.88275 -9.87894 -0.95669 -0.91514 -0.75102 -0.73000 -0.69061 -0.66343 -0.64521 -0.62060 -0.61415 -0.55581 -0.54761 -0.51585 -0.51070 -0.48758 -0.43454 -0.42817 -0.41982 -0.41269 -0.40733 -0.39791 -0.38914 -0.38008 -0.36655 -0.35702 -0.35323 -0.34857 -0.34147 -0.33393 -0.32754 -0.32567 -0.32147 -0.31379 -0.30887 -0.30681 -0.30160 -0.29079 -0.28527 -0.28140 -0.27512 -0.24508 -0.20298 -0.19654 -0.07587 0.06198 0.07462 0.07698 0.09147 0.09701 0.10044 0.10196 0.10668 0.11265 0.12010 0.12275 0.12558 0.13178 0.13970 0.14033 0.14824 0.15309 0.15486 0.16216 0.16727 0.17042 0.17516 0.17767 0.18235 0.18555 0.19519 0.19766 0.20157 0.20705 0.21124 0.21231 0.22307 0.23136 0.23758 0.25038 0.25806 0.26557 0.26850 0.27907 0.28946 0.29256 0.29893 0.30209 0.30577 0.31202 0.32699 0.33716 0.34260 0.34631 0.35278 0.35672 0.37308 0.37961 0.38815 0.40207 0.40671 0.41808 0.42414 0.43832 0.45679 0.46205 0.48464 0.48792 0.49800 0.50551 0.51143 0.51893 0.54857 0.55277 0.56853 0.59315 0.61008 0.70000 0.72374 0.73387 0.78957 0.80913 0.81266 0.85128 0.86562 0.88712 0.91691 0.92845 0.93592 0.94369 0.95430 0.97918 0.99924 1.01140 1.01935 1.03601 1.05347 1.06340 1.07141 1.07801 1.08353 1.09287 1.10528 1.11273 1.11348 1.12733 1.15079 1.15472 1.16778 1.19047 1.22042 1.22592 1.24752 1.26852 1.28572 1.29481 1.31318 1.34722 1.40078 1.52822 1.64890 1.76349 22.42335 22.48036 22.52174 22.55009 22.60434 22.63028 22.63530 22.64159 22.65476 22.65845 22.68025 22.69870 41.50833 41.56897 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.299913 -0.183899 0.397232 -0.468940 -0.398937 -0.399421 -0.020371 -0.754994 -0.753662 -0.459171 -0.733782 -0.226164 -0.078912 -0.683511 0.206021 0.202824 0.206615 0.232069 0.197893 0.188609 0.193630 0.213442 0.217385 0.232047 0.240268 0.196253 0.226282 0.220868 0.235927 0.210303 0.229825 0.226943 0.194057 0.183228 0.158419 0.200218 0.227589 0.223730 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 O O C C C C C C C C C C C C -0.299913 -0.183899 0.397232 -0.060095 0.039747 -0.012919 0.173259 -0.092120 -0.090859 -0.002376 -0.066711 0.151121 0.079507 -0.031973 0.00000 -1.23113097e+00 -7.06142229e-01 -3.25859012e-01 1.62018333e+02 5.20686299e+00 1.32828017e+02 6.48748812e-01 -1.85631307e+00 1.16769571e+02 -11.2699 0.0004 0.0007 0.0008 4.1231 6.1509 23.5424 35.5890 45.2356 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1178 34.6860 45.0512 50.0853 57.4414 79.1944 102.9342 109.4423 149.0707 163.1373 186.1858 202.2713 208.4169 232.2153 242.9584 251.0915 257.6589 321.8414 327.7105 336.1294 374.8004 399.3355 425.5738 470.9379 488.1610 516.2007 541.7297 725.2340 733.6597 756.8579 806.7788 816.6675 824.5560 874.7397 910.8148 918.9345 923.2510 935.9753 957.2181 985.8339 991.9985 1020.9337 1043.0694 1046.3083 1067.1055 1076.1512 1107.9988 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