Gaussian 09 GINC-KIMIK2031 CBGUSER 000210316 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.24189999999987 0 1 AuxInfo=1/0/N:12,13,14,9,10,11,15,16,8,7,6,3,4,5,1,2/E:(1,2,3)(4,5,6)(13,14)/CRV:13.1,14.1/rA:39SSOO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s7;s7;s7;s9;s10;s11;s6;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11353.inp" -scrdir="/scratch/" chk=000210316.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210316 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 32 32 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 2 16 3 4 5 39 8 15 25 8 9 10 11 17 18 12 19 20 13 21 22 14 23 24 26 27 28 29 30 31 32 33 34 16 35 36 37 38 2.0561 1.8221 1.6792 1.4246 1.422 0.9718 1.4956 1.4974 1.0289 1.5597 1.5532 1.5537 1.552 1.1114 1.1138 1.5262 1.1082 1.1082 1.5257 1.109 1.1085 1.5266 1.1098 1.1071 1.0964 1.0965 1.0958 1.0968 1.0965 1.0953 1.0952 1.0974 1.0958 1.5273 1.116 1.1142 1.1099 1.1129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 8 8 15 8 8 8 9 9 10 6 6 6 7 7 17 7 7 7 12 12 19 7 7 7 13 13 21 7 7 7 14 14 23 9 9 9 26 26 27 10 10 10 29 29 30 11 11 11 32 32 33 6 6 6 16 16 35 1 1 1 15 15 37 1 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 3 4 5 4 5 5 39 15 25 25 9 10 11 10 11 11 7 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 35 36 35 36 36 15 37 38 37 38 38 102.6693 97.6973 109.8301 109.8791 105.4073 106.6599 123.9545 117.1452 111.4446 109.5405 109.2915 106.6039 110.7821 110.1949 110.493 111.2877 107.5149 112.2243 112.6396 106.9245 109.2001 108.9663 106.6541 114.3549 109.1384 109.1461 109.0468 109.0288 105.7758 114.7799 108.6501 109.4113 109.0577 109.2971 105.2079 114.5724 108.8026 109.2078 108.5887 109.2849 106.0379 111.6962 111.6767 110.9305 107.4741 107.4376 107.4023 111.595 110.8556 112.161 107.247 107.5124 107.2204 112.0336 111.2254 110.7828 107.8911 107.5247 107.1695 106.9619 113.32 108.9034 111.0915 110.2846 106.2821 109.6853 110.9506 106.8189 112.3268 110.8589 106.0118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 2 2 2 1 4 5 15 15 15 25 25 25 8 8 8 25 25 25 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 6 35 35 35 36 36 36 1 1 1 1 1 1 2 2 2 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 2 2 2 16 16 16 3 3 3 8 8 8 8 8 8 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 3 4 5 15 37 38 39 39 39 7 17 18 7 17 18 16 35 36 16 35 36 6 17 18 6 17 18 6 17 18 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 14 23 24 14 23 24 14 23 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 37 38 1 37 38 1 37 38 72.3372 -178.1673 -38.5481 -81.5369 43.1442 158.2503 132.6959 19.5967 -113.8128 166.6244 42.891 -73.9483 45.5569 -78.1766 164.9842 166.9682 -70.2681 47.7879 -71.819 50.9446 169.0007 -179.4601 -53.8262 62.3142 -59.2008 66.4331 -177.4265 59.653 -174.7131 -58.5727 -178.7391 -56.3092 58.8487 60.8157 -176.7544 -61.5965 -58.5538 63.8761 179.034 -56.4808 -178.85 66.7895 61.432 -60.9372 -175.2977 -176.9421 60.6887 -53.6718 61.6243 -60.1087 -175.4286 -56.4155 -178.1485 66.5316 -177.5441 60.723 -54.597 -59.5166 60.875 -179.3497 178.0036 -61.6048 58.1705 62.9594 -176.649 -56.8737 -57.6705 -177.1446 63.0375 64.4781 -54.996 -174.8139 178.9982 59.5241 -60.2939 60.1371 -60.7077 -179.7938 -178.0131 61.1421 -57.944 -62.7685 176.3867 57.3007 -176.6427 59.477 -58.9207 59.2166 -64.6636 176.9387 -58.3593 177.7605 59.3628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 54359 LenC2= 9710 LenP2D= 30137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.58D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00243 0.00297 0.00314 0.00359 0.00383 0.00401 0.00415 0.00427 0.00508 0.00575 0.00655 0.00697 0.01203 0.03177 0.03276 0.03450 0.04015 0.04300 0.04561 0.04711 0.04745 0.04768 0.04805 0.04988 0.05258 0.05348 0.05376 0.05403 0.05423 0.05466 0.05590 0.05595 0.05607 0.05640 0.06161 0.08764 0.08925 0.09000 0.09114 0.09542 0.10192 0.11843 0.12373 0.12588 0.12644 0.12758 0.12789 0.12999 0.13283 0.13533 0.14517 0.14949 0.15423 0.15985 0.15998 0.16004 0.16005 0.16013 0.16029 0.16074 0.16097 0.16142 0.16466 0.17011 0.19432 0.21175 0.21833 0.22176 0.22503 0.22676 0.23046 0.23224 0.23714 0.25273 0.27264 0.27956 0.28110 0.28691 0.29604 0.29782 0.29896 0.30752 0.31542 0.32026 0.32241 0.32426 0.32475 0.32654 0.32722 0.32760 0.32784 0.32821 0.32835 0.32879 0.32958 0.33347 0.34009 0.34028 0.34062 0.34098 0.34150 0.34168 0.34244 0.34279 0.35313 0.36179 0.43059 0.53138 0.57950 1.07920 RFO step: Lambda=-3.47931578D-08. 1 2 0.00063503 0.00000029 0.00000020 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4.71163 3.52817 3.52242 3.05850 3.07332 1.89682 2.78356 2.77127 1.94104 2.95093 2.95218 2.95955 2.95637 2.11123 2.09228 2.91782 2.09532 2.09548 2.92053 2.09311 2.09824 2.91841 2.09380 2.09503 2.08822 2.08810 2.08919 2.08801 2.08897 2.09047 2.08862 2.08935 2.08929 2.91365 2.10649 2.09141 2.10038 2.08932 1.64628 1.69505 2.04484 1.85819 1.86906 1.88415 2.07007 1.86457 2.06330 1.99104 1.98224 1.85572 1.92886 1.91886 1.94015 1.95379 1.86738 1.98597 1.94569 1.87522 1.89753 1.90432 1.84975 2.02436 1.89114 1.89818 1.89865 1.89962 1.84348 2.03634 1.88591 1.89536 1.89802 1.90872 1.82814 2.03723 1.87262 1.89302 1.89702 1.89924 1.85663 1.95382 1.95124 1.92533 1.88099 1.87296 1.87593 1.95080 1.92540 1.96170 1.87370 1.87673 1.87141 1.95778 1.95502 1.92184 1.88281 1.87331 1.86900 1.89736 1.99290 1.88815 1.90020 1.91905 1.86551 1.95195 1.86113 1.88064 1.92554 1.95462 1.88616 1.85317 -2.45106 -0.08681 -1.80285 0.30347 2.32491 2.74421 0.62694 -1.62047 -2.90045 1.22912 -0.79038 0.98343 -1.17018 3.09350 2.86362 -1.29430 0.78019 -1.01670 1.10856 -3.10013 -3.07990 -0.90028 1.10958 -0.97247 1.20715 -3.06617 1.08504 -3.01853 -1.00867 -3.12315 -0.98291 1.01291 1.05989 -3.08306 -1.08724 -1.02740 1.11284 3.10866 -0.99048 -3.13419 1.17528 1.06585 -1.07786 -3.05158 -3.07928 1.06019 -0.91353 1.14133 -0.99106 -2.99009 -0.91712 -3.04951 1.23465 -3.04663 1.10416 -0.89487 -1.08858 1.02388 3.11027 3.05832 -1.11240 0.97399 1.05779 -3.11293 -1.02654 -1.07187 3.12797 1.04038 1.06555 -1.01779 -3.10539 3.05241 0.96906 -1.11853 1.09165 -1.02874 -3.10653 -3.07193 1.09087 -0.98692 -1.05691 3.10589 1.02810 -3.06204 1.15273 -0.94895 1.04030 -1.02811 -3.12979 -0.99803 -3.06644 1.11506 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00033 -0.00040 0.00012 0.00002 -0.00027 0.00021 -0.00013 0.00024 0.00009 0.00010 -0.00001 0.00007 -0.00001 0.00000 -0.00006 0.00001 0.00005 0.00003 -0.00003 -0.00006 0.00005 -0.00005 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00008 -0.00002 0.00004 -0.00003 -0.00003 -0.00006 -0.00005 -0.00001 0.00000 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00005 0.00001 0.00001 -0.00008 0.00001 0.00001 -0.00001 0.00012 0.00003 -0.00004 0.00004 -0.00014 -0.00057 -0.00049 -0.00043 0.00017 0.00019 0.00010 0.00067 0.00096 0.00086 0.00082 0.00083 0.00089 0.00023 0.00024 0.00030 -0.00035 -0.00041 -0.00039 0.00023 0.00017 0.00019 -0.00018 -0.00015 -0.00021 -0.00014 -0.00011 -0.00017 -0.00009 -0.00006 -0.00012 -0.00063 -0.00061 -0.00064 -0.00072 -0.00069 -0.00073 -0.00069 -0.00066 -0.00070 -0.00015 -0.00015 -0.00010 -0.00011 -0.00011 -0.00006 -0.00018 -0.00018 -0.00013 0.00041 0.00037 0.00039 0.00046 0.00042 0.00044 0.00049 0.00045 0.00047 -0.00067 -0.00067 -0.00067 -0.00069 -0.00069 -0.00069 -0.00065 -0.00065 -0.00065 0.00048 0.00049 0.00050 0.00049 0.00049 0.00051 0.00039 0.00040 0.00041 0.00016 0.00017 0.00016 0.00016 0.00017 0.00017 0.00019 0.00020 0.00019 -0.00042 -0.00054 -0.00036 -0.00041 -0.00053 -0.00035 -0.00038 -0.00050 -0.00032 4.71174 3.52803 3.52244 3.05851 3.07339 1.89683 2.78351 2.77121 1.94100 2.95096 2.95222 2.95960 2.95630 2.11122 2.09228 2.91781 2.09533 2.09547 2.92053 2.09312 2.09824 2.91838 2.09380 2.09503 2.08821 2.08809 2.08918 2.08801 2.08896 2.09046 2.08862 2.08935 2.08929 2.91366 2.10650 2.09140 2.10039 2.08935 1.64627 1.69538 2.04443 1.85831 1.86908 1.88388 2.07028 1.86444 2.06355 1.99113 1.98234 1.85571 1.92893 1.91885 1.94015 1.95373 1.86739 1.98601 1.94572 1.87519 1.89747 1.90437 1.84970 2.02438 1.89114 1.89818 1.89866 1.89961 1.84345 2.03641 1.88589 1.89540 1.89800 1.90869 1.82808 2.03717 1.87261 1.89302 1.89709 1.89925 1.85661 1.95381 1.95124 1.92534 1.88099 1.87295 1.87592 1.95081 1.92539 1.96172 1.87369 1.87672 1.87140 1.95778 1.95503 1.92186 1.88281 1.87330 1.86899 1.89741 1.99291 1.88815 1.90012 1.91905 1.86553 1.95194 1.86125 1.88067 1.92550 1.95466 1.88602 1.85259 -2.45155 -0.08724 -1.80268 0.30366 2.32502 2.74488 0.62791 -1.61960 -2.89963 1.22996 -0.78949 0.98366 -1.16994 3.09380 2.86327 -1.29471 0.77980 -1.01647 1.10874 -3.09994 -3.08008 -0.90043 1.10938 -0.97260 1.20704 -3.06634 1.08495 -3.01860 -1.00879 -3.12379 -0.98352 1.01226 1.05917 -3.08375 -1.08797 -1.02809 1.11218 3.10796 -0.99063 -3.13434 1.17518 1.06574 -1.07797 -3.05164 -3.07946 1.06001 -0.91366 1.14174 -0.99069 -2.98970 -0.91666 -3.04908 1.23509 -3.04614 1.10462 -0.89440 -1.08925 1.02321 3.10960 3.05763 -1.11309 0.97330 1.05713 -3.11359 -1.02719 -1.07138 3.12846 1.04088 1.06604 -1.01730 -3.10488 3.05280 0.96946 -1.11812 1.09181 -1.02857 -3.10637 -3.07176 1.09104 -0.98675 -1.05672 3.10609 1.02829 -3.06246 1.15220 -0.94931 1.03989 -1.02863 -3.13014 -0.99841 -3.06694 1.11474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.002595 0.000635 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.980422e-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 R38 1 1 2 2 2 3 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 2 16 3 4 5 39 8 15 25 8 9 10 11 17 18 12 19 20 13 21 22 14 23 24 26 27 28 29 30 31 32 33 34 16 35 36 37 38 2.4933 1.867 1.864 1.6185 1.6263 1.0038 1.473 1.4665 1.0272 1.5616 1.5622 1.5661 1.5644 1.1172 1.1072 1.544 1.1088 1.1089 1.5455 1.1076 1.1103 1.5444 1.108 1.1086 1.105 1.105 1.1055 1.1049 1.1054 1.1062 1.1053 1.1056 1.1056 1.5418 1.1147 1.1067 1.1115 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 8 8 15 8 8 8 9 9 10 6 6 6 7 7 17 7 7 7 12 12 19 7 7 7 13 13 21 7 7 7 14 14 23 9 9 9 26 26 27 10 10 10 29 29 30 11 11 11 32 32 33 6 6 6 16 16 35 1 1 1 15 15 37 1 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 3 4 5 4 5 5 39 15 25 25 9 10 11 10 11 11 7 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 35 36 35 36 36 15 37 38 37 38 38 94.3247 97.1189 117.1605 106.4664 107.0891 107.9539 118.6061 106.8319 118.2186 114.0781 113.5741 106.3248 110.5153 109.9428 111.1623 111.9441 106.9928 113.7875 111.4797 107.4424 108.7206 109.1097 105.9829 115.9874 108.3545 108.7576 108.7847 108.8404 105.6238 116.6735 108.0545 108.5959 108.7488 109.3615 104.7445 116.7244 107.293 108.4619 108.6915 108.8184 106.3768 111.9454 111.7977 110.3133 107.7727 107.3127 107.4827 111.7724 110.3171 112.3969 107.3552 107.5286 107.224 112.1726 112.0145 110.1133 107.8773 107.3327 107.0855 108.7108 114.185 108.1828 108.8732 109.9532 106.8861 111.8384 106.6351 107.7528 110.3254 111.9914 108.0688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 16 16 16 2 2 2 1 4 5 15 15 15 25 25 25 8 8 8 25 25 25 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 6 35 35 35 36 36 1 1 1 1 1 1 2 2 2 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 2 2 2 16 16 16 3 3 3 8 8 8 8 8 8 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 3 4 5 15 37 38 39 39 39 7 17 18 7 17 18 16 35 36 16 35 36 6 17 18 6 17 18 6 17 18 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 14 23 24 14 23 24 14 23 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 37 38 1 37 38 1 37 106.1785 -140.4356 -4.9737 -103.2955 17.3875 133.2076 157.2318 35.9213 -92.8459 -166.1833 70.4236 -45.2853 56.3465 -67.0466 177.2444 164.0735 -74.1576 44.7018 -58.2528 63.516 -177.6245 -176.4651 -51.5825 63.5745 -55.7182 69.1644 -175.6786 62.1682 -172.9493 -57.7923 -178.9434 -56.3168 58.0352 60.7271 -176.6463 -62.2942 -58.8656 63.761 178.113 -56.7501 -179.5757 67.3385 61.0686 -61.757 -174.8429 -176.43 60.7444 -52.3414 65.3935 -56.7834 -171.3194 -52.547 -174.724 70.74 -174.5592 63.2639 -51.2722 -62.3712 58.6641 178.2054 175.229 -63.7357 55.8056 60.6068 -178.358 -58.8167 -61.4134 179.2197 59.6094 61.0517 -58.3153 -177.9256 174.89 55.523 -64.0872 62.5467 -58.9424 -177.9911 -176.0085 62.5023 -56.5464 -60.5565 177.9544 58.9056 -175.4422 66.0467 -54.371 59.6048 -58.9063 -179.3239 -57.183 -175.6941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.24189999999987 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4.927137 6.336606 0.000000 2.994099 4.739499 4.858575 6.200586 4.811768 2.094842 4.073323 2.672435 5.009852 4.970956 4.344375 6.449510 5.457928 4.376509 1.106726 2.183285 3.138138 2.338480 4.777988 5.202178 5.950637 4.790431 4.006204 5.437245 2.984970 6.960295 6.630432 7.134106 6.013124 6.299840 4.824982 5.102523 3.507939 4.998083 1.784405 0.000000 2.430903 2.809643 3.947650 4.167502 2.227091 2.755390 5.188667 4.205160 6.583235 5.189616 5.393990 7.816066 5.517347 6.097841 2.191610 1.111472 4.612006 4.641375 6.826227 6.719420 6.145358 4.446071 4.562962 6.217058 2.561693 7.927415 7.989765 8.731211 6.464110 5.867656 4.847669 7.047208 5.625147 6.490054 2.510090 3.105904 0.000000 2.442744 4.073936 5.154440 5.249726 3.935498 2.684804 4.865818 4.001955 6.261423 5.261007 4.607389 7.433339 6.018899 4.970984 2.208248 1.105619 4.755531 4.109619 6.307028 6.660600 6.103878 4.558959 3.713066 5.483394 2.971184 7.726393 7.389598 8.352590 6.893476 6.537453 5.550374 6.002022 4.431265 5.164466 3.113184 2.576779 1.794450 0.000000 4.182945 2.359133 1.003755 2.797717 3.243206 6.487513 8.844353 7.462200 9.812183 8.885538 9.539245 11.257481 8.502436 10.054466 5.341860 5.043949 7.211494 7.715145 9.918674 9.495604 9.965609 8.454228 8.964314 10.471723 6.418095 11.391687 11.734876 11.925168 9.175343 8.811013 7.455302 10.799184 9.318530 10.652937 4.534554 5.855402 4.750129 6.057291 0.000000 0.8586756 0.1315952 0.1225793 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= 214 214 214 214 214 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 54359 LenC2= 9483 LenP2D= 29217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.72D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 211 211 211 211 211 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1469.33253401050 -1469.03308505108 0.299448959423 -1469.76862887083 -0.735543819748 -1467.43714579992 2.331483070905 -1469.99293131124 -2.555785511317 -1470.06631138695 -0.073380075709 -1470.08618709603 -0.019875709081 -1470.08960571070 -0.003418614674 -1470.08979947724 -0.000193766534 -1470.08987635971 -0.000076882471 -1470.08983638804 0.000039971671 -1470.08983588572 0.000000502316 -1470.08983697178 -0.000001086058 -1470.08983725187 -0.000000280088 -1470.08983736107 -0.000000109204 -1470.08983736864 -0.000000007567 -1470.08983736929 -0.000000000648 -1470.08983736940 -0.000000000112 -1470.08983736942 -0.000000000020 -1470.08983737 19 1.466662691841e+03 -6.428018130029e+03 2.009013076121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31595183e+00 -1.57047326e-01 5.47061213e-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 16 16 8 8 8 7 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 -0.001520651 0.091104678 0.015838936 0.085819760 0.043856287 0.066937223 0.053416201 -0.021687896 0.028570903 -0.200879951 -0.016743637 0.082167851 0.046735479 -0.079544772 -0.198132288 -0.002253743 -0.003633726 0.014689797 -0.003664335 0.001769087 0.002531350 0.001257781 0.009093414 -0.006228409 -0.002612523 0.000306504 0.003834257 0.001776311 0.001329262 -0.003132967 -0.001890315 -0.000011790 -0.005325708 0.004340484 -0.000482195 -0.000104027 -0.000244919 -0.005639132 -0.000297885 -0.000773084 0.004301965 -0.000122828 0.014529153 0.000534959 -0.003377407 0.017790377 0.000543375 -0.011990303 -0.001274920 -0.002745218 0.000792304 -0.000198408 -0.004551833 -0.000732565 -0.000931947 -0.000447818 0.000149803 -0.000327861 0.000755911 0.000631508 -0.001596400 0.001056226 -0.000433698 0.000620754 0.000299360 -0.001768338 0.000445000 -0.001076993 0.001573700 0.000533366 -0.001105326 -0.000486004 -0.000925245 -0.001159397 -0.002447290 0.001072508 -0.004578570 -0.002544003 0.002293241 0.004190135 -0.002546312 0.004224986 -0.001129381 0.004610678 0.003136681 -0.002109795 0.003429806 -0.000445187 -0.004656300 -0.003754343 -0.005972100 0.000269932 0.002609545 0.005236993 0.000310144 0.003954922 -0.003482826 0.002168676 0.001964350 0.001530622 0.004748462 -0.003914284 0.000045026 0.002751664 -0.001342272 0.000362695 -0.000881497 -0.005784835 -0.002810344 -0.000708283 0.004070789 -0.002744645 -0.004039639 0.004156949 -0.010618017 -0.012456846 0.011951095 0.200879951 0.032515442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1470.20014330299 -1470.20014983549 -0.000006532495 -1470.20014251680 0.000007318685 -1470.20014954857 -0.000007031768 -1470.20014994594 -0.000000397364 -1470.20014996903 -0.000000023098 -1470.20014997875 -0.000000009721 -1470.20014998056 -0.000000001803 -1470.20014998103 -0.000000000475 -1470.20014998125 -0.000000000216 -1470.20014998125 0.000000000002 -1470.20014998 11 1.464616809582e+03 -6.269685873391e+03 1.931788914007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.309646 -88.120436 -18.809813 -18.800896 -18.799631 -14.013434 -9.945340 -9.944771 -9.932538 -9.917900 -9.899749 -9.897275 -9.891665 -9.891485 -9.888220 -9.886086 -7.900303 -7.719054 -5.920431 -5.919466 -5.916242 -5.743712 -5.738472 -5.727184 -1.004970 -0.923778 -0.908746 -0.849958 -0.759607 -0.736150 -0.683093 -0.675739 -0.663636 -0.637031 -0.611460 -0.591648 -0.559065 -0.555204 -0.540911 -0.481063 -0.478004 -0.458391 -0.452668 -0.433714 -0.426247 -0.425335 -0.419933 -0.407467 -0.397748 -0.372981 -0.367781 -0.365384 -0.362607 -0.359411 -0.355780 -0.345849 -0.337221 -0.330216 -0.326843 -0.317041 -0.313469 -0.305063 -0.293801 -0.290879 -0.284006 -0.277360 -0.273017 -0.271012 -0.269227 -0.267088 -0.257763 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106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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0.82673 0.74384 0.92445 1.10394 1.03120 0.09565 0.30952 0.26616 1.17442 0.81397 0.72420 0.50885 0.84500 0.85875 0.84912 -0.05996 -0.05663 -0.10364 1.17434 0.81413 0.72807 0.68264 0.80804 0.94411 0.87342 0.05370 0.26872 0.13936 1.17429 0.81419 0.71962 0.66677 0.85289 0.92063 0.88153 0.06063 0.18053 0.16624 1.17430 0.81419 0.71998 0.65935 0.91890 0.85237 0.88096 0.21506 0.05515 0.15976 1.17430 0.81419 0.72134 0.65034 0.92645 0.84723 0.87960 0.17567 0.05521 0.16193 1.17424 0.81434 0.72186 0.70221 0.87507 0.92027 0.91138 0.15661 0.24649 0.21381 1.17423 0.81435 0.72128 0.70455 0.91674 0.87740 0.91290 0.24442 0.15402 0.21733 1.17424 0.81435 0.72226 0.69956 0.91634 0.88252 0.90648 0.24167 0.16832 0.21249 1.17434 0.81428 0.73452 0.59964 0.81268 0.93519 0.88089 0.00421 0.20063 0.10602 1.17435 0.81411 0.71651 0.83364 0.80343 0.93944 0.89808 0.11718 0.28456 0.18636 0.51213 0.27320 0.51549 0.26578 0.51503 0.28061 0.51490 0.28610 0.51460 0.26773 0.51517 0.29042 0.51184 0.27405 0.51474 0.28831 0.50150 0.21570 0.51243 0.26675 0.51224 0.26088 0.51056 0.27202 0.51203 0.26196 0.51015 0.26785 0.51320 0.26374 0.51264 0.26487 0.51290 0.27121 0.51051 0.27050 0.50891 0.26280 0.51343 0.26715 0.49506 0.19459 0.50309 0.20156 0.47361 0.14817 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 S S O O O N 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 0.093279 0.971228 -0.560230 -0.498962 -0.505344 -0.291860 0.445916 -0.486530 -0.437326 -0.450019 -0.406248 -0.736274 -0.737244 -0.738224 -0.262412 -0.767656 0.214664 0.218732 0.204361 0.199000 0.217665 0.194408 0.214109 0.196950 0.282802 0.220825 0.226878 0.217420 0.226012 0.222003 0.223063 0.222495 0.215896 0.218989 0.228286 0.219426 0.310348 0.295348 0.378222 0.00000 2.03324455e+00 -8.69490494e-02 4.12095899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1680 -0.2210 1.0474 5.2777 -134.6557 -114.5565 -117.2553 2.8027 -7.1506 -3.3066 -12.4999 7.5993 4.9006 2.8027 -7.1506 -3.3066 248.3147 -7.5852 -33.5163 26.4438 -40.7719 49.9416 41.3957 -3.5574 -1.2009 24.9846 -10450.7449 -1331.1787 -580.9654 127.2689 -203.4911 -85.0965 -43.6102 191.9612 -31.5043 -1733.4639 -1675.7412 -299.0113 -146.4734 -2.5869 -19.2374 0 -1470.20015 4.895E-9 1.126E-5 -9.2933663,5.6499166,3.6434497,2.0837373,-5.3163313,-2.4583886 C01 [X(C10H23N1O3S2)] 2.0332446 -0.086949 0.4120959 @ -0.000000531 0.000044781 -0.000002823 -0.000024739 -0.000015807 0.000023180 -0.000003783 -0.000005246 0.000007543 0.000012792 0.000025813 0.000012751 0.000008287 -0.000023408 0.000008051 0.000003850 -0.000014279 0.000045706 0.000007509 0.000014391 -0.000002362 -0.000021591 0.000011950 -0.000021578 0.000004286 0.000011159 -0.000002596 -0.000000183 -0.000009018 -0.000009761 -0.000003383 -0.000009848 -0.000002117 0.000001555 -0.000003272 -0.000000577 0.000000548 -0.000006579 0.000003581 0.000002017 -0.000007110 -0.000013835 0.000007640 0.000013251 -0.000035818 0.000007698 -0.000021532 0.000013796 0.000009540 0.000008052 0.000000174 -0.000002615 -0.000000864 -0.000002959 0.000003433 0.000004959 -0.000003907 0.000001205 0.000008356 0.000000877 -0.000004978 -0.000010759 -0.000000746 -0.000000890 -0.000009534 0.000005644 -0.000002751 -0.000008616 -0.000007029 -0.000004877 -0.000009365 -0.000006065 -0.000005481 0.000008764 0.000006503 -0.000000440 -0.000006153 -0.000000909 0.000000253 -0.000006093 -0.000008274 0.000002478 0.000003767 -0.000006444 -0.000003487 -0.000002040 0.000008348 -0.000000929 -0.000006169 0.000012265 -0.000002290 -0.000003887 0.000007711 0.000003732 -0.000000926 -0.000009450 0.000002217 0.000001546 -0.000011786 0.000001291 -0.000003863 -0.000015491 -0.000005732 0.000003469 0.000008181 0.000001629 0.000006743 -0.000004134 0.000012117 0.000003319 -0.000000814 -0.000013698 0.000005398 -0.000008649 0.000008304 0.000008649 0.000013813 246.24189999999987 AuxInfo=1/0/N:12,13,14,9,10,11,15,16,8,7,6,1;3,4,5,2/E:(1,2,3)(4,5,6);(2,3)/CRV:12.1;2.1,3.1,4.3/rA:39S1S3OO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s7;s7;s7;s9;s10;s11;s6;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000210316 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C10H23NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.24189999999987 0 1 AuxInfo=1/0/N:12,13,14,9,10,11,15,16,8,7,6,1;3,4,5,2/E:(1,2,3)(4,5,6);(2,3)/CRV:12.1;2.1,3.1,4.3/rA:39S1S3OO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s7;s7;s7;s9;s10;s11;s6;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12428.inp" -scrdir="/scratch/" chk=000210316-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210316 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 32 32 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000481 0.000078 0.085844 0.027089 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.647806e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1403.0800130367 222 500 222 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.24189999999987 AuxInfo=1/0/N:12,13,14,9,10,11,15,16,8,7,6,1;3,4,5,2/E:(1,2,3)(4,5,6);(2,3)/CRV:12.1;2.1,3.1,4.3/rA:39S1S3OO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s7;s7;s7;s9;s10;s11;s6;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.493289 0.000000 3.292848 1.863985 0.000000 3.538382 1.618486 2.804814 0.000000 3.340688 1.626332 2.826358 2.790154 0.000000 4.130205 5.179090 5.582789 6.716585 4.558793 0.000000 6.602029 7.689128 7.971645 9.232445 6.907411 2.542391 0.000000 5.325001 6.450484 6.563171 8.029472 5.863448 1.472997 1.561566 0.000000 7.795005 8.913274 8.952389 10.497203 8.193827 3.851152 1.562228 2.500093 0.000000 7.060311 7.700922 8.108284 9.200707 6.630915 3.009260 1.566127 2.570097 2.580668 0.000000 6.679281 8.078077 8.620669 9.520295 7.387860 3.059560 1.564443 2.559782 2.591275 2.516414 0.000000 9.171650 10.275018 10.411347 11.837791 9.449237 5.156801 2.634104 3.937199 1.544043 3.152851 3.149769 0.000000 7.434113 7.666193 7.830002 9.186575 6.500111 3.576436 2.648457 3.116326 3.171333 1.545476 3.956343 3.815094 0.000000 6.864882 8.632959 9.084427 10.044521 8.204383 3.812338 2.646793 3.188119 3.106875 3.954675 1.544355 3.658518 5.273582 0.000000 2.829262 4.095794 4.378698 5.633761 3.883654 1.466493 3.888013 2.522521 5.017924 4.451053 4.307981 6.430240 4.816337 4.714308 0.000000 1.867028 3.225576 4.124882 4.587972 3.113287 2.445107 4.921948 3.811220 6.247293 5.256295 5.009616 7.541937 5.741660 5.457654 1.541838 0.000000 5.708059 6.535189 6.374952 8.149924 5.919415 2.150133 2.192380 1.117216 2.638546 2.874539 3.520204 4.123832 2.839328 4.152461 2.912655 4.335161 0.000000 5.272549 6.744199 6.768870 8.293666 6.405750 2.091242 2.190066 1.107187 2.744202 3.524418 2.767159 4.194720 4.157065 2.807545 2.665761 3.997837 1.776297 0.000000 7.705948 9.062832 9.019253 10.639087 8.530287 4.080252 2.181951 2.669828 1.108798 3.527577 2.844817 2.171657 4.159149 2.776764 5.029775 6.319130 2.881626 2.442875 0.000000 7.950155 8.838114 8.692190 10.447674 8.088326 4.062063 2.187298 2.690944 1.108878 2.825035 3.538497 2.172441 2.828136 4.125938 5.127642 6.465270 2.347241 3.067937 1.766722 0.000000 8.049892 8.723023 9.196259 10.189334 7.606983 4.027180 2.180556 3.516172 2.810177 1.107628 2.721824 2.791330 2.171578 4.152770 5.488311 6.219627 3.851621 4.345551 3.822035 3.195566 0.000000 6.488975 7.056057 7.688264 8.481729 5.924646 2.722669 2.189675 2.854622 3.529177 1.110341 2.659727 4.131294 2.181550 4.163518 4.131401 4.633946 3.344733 3.822945 4.349858 3.845412 1.756618 0.000000 5.948904 7.319289 8.055111 8.690466 6.619294 2.646956 2.169253 2.731319 3.522834 2.732462 1.107991 4.178883 4.168682 2.170119 3.832180 4.234539 3.779501 3.041786 3.802013 4.336985 3.092679 2.407453 0.000000 7.665323 8.963018 9.578109 10.377486 8.155385 4.008791 2.185191 3.507988 2.906363 2.647748 1.108644 2.895393 4.146915 2.172256 5.331687 5.942517 4.349907 3.809755 3.338066 3.891207 2.382033 2.840324 1.774661 0.000000 4.463551 5.058133 5.596381 6.567482 4.138127 1.027152 2.792142 2.111708 4.186300 2.679425 3.403244 5.355096 3.086198 4.457831 2.100118 2.682913 2.548552 2.986612 4.647247 4.306808 3.709094 2.160539 2.887662 4.161328 0.000000 9.522186 10.401090 10.595068 11.947791 9.424695 5.408469 2.943695 4.335772 2.209181 2.871810 3.570175 1.105036 3.359085 4.415285 6.772198 7.805842 4.439311 4.828555 3.106742 2.540828 2.253139 3.862895 4.455314 3.133710 5.396724 0.000000 9.294554 10.571180 10.852162 12.092066 9.783993 5.397815 2.913717 4.306624 2.207286 3.539043 2.835586 1.104975 4.528093 3.149464 6.677753 7.657243 4.739287 4.443746 2.558118 3.107082 3.046251 4.331674 3.888733 2.350712 5.646491 1.785355 0.000000 9.964160 11.090140 11.087257 12.675398 10.315772 6.020160 3.575167 4.688448 2.188950 4.155215 4.139228 1.105549 4.584137 4.389769 7.202868 8.412146 4.717455 4.811965 2.484807 2.505002 3.820482 5.179856 5.202734 3.926978 6.279557 1.780576 1.782468 0.000000 8.225842 8.522124 8.509394 10.074205 7.426216 4.315646 2.950263 3.519322 2.887065 2.208203 4.362254 3.367471 1.104928 5.525072 5.508165 6.595638 3.050916 4.418765 3.888248 2.281927 2.540353 3.112845 4.811474 4.483728 4.003500 2.879953 4.269877 3.925513 0.000000 7.979807 7.948388 8.219490 9.389502 6.624525 4.329582 3.586592 4.113985 4.165844 2.190175 4.705157 4.569525 1.105436 6.129013 5.541300 6.269960 3.878942 5.186530 5.199002 3.851886 2.501042 2.494123 4.790752 4.733559 3.636404 3.901343 5.224782 5.342088 1.780884 0.000000 6.668501 6.766294 6.799866 8.307459 5.655745 3.097867 2.947088 2.819367 3.579357 2.216991 4.327586 4.547766 1.106227 5.530697 4.113547 5.095429 2.317349 3.869805 4.390839 3.103677 3.112316 2.580622 4.406339 4.759267 2.602414 4.275113 5.277600 5.261394 1.783501 1.780429 0.000000 7.774714 9.524350 9.833331 10.978200 9.090842 4.585161 2.963722 3.660959 2.835063 4.323110 2.212457 3.134440 5.529257 1.105250 5.502075 6.405416 4.438645 3.211810 2.308845 3.876722 4.380659 4.769192 3.107866 2.543820 5.229429 4.059145 2.570139 3.653971 5.563520 6.428213 5.872308 0.000000 6.069561 7.976202 8.330548 9.381366 7.723512 3.434054 2.934846 2.894870 3.446057 4.364388 2.210779 4.341128 5.528815 1.105637 4.038681 4.844226 3.849724 2.209007 2.917510 4.301466 4.799740 4.516672 2.552020 3.109266 4.266590 5.143089 4.026439 4.991728 5.812950 6.456868 5.568403 1.787253 0.000000 7.184192 9.061698 9.677472 10.379373 8.672309 4.523049 3.582836 4.150026 4.131960 4.701819 2.186711 4.461173 6.127385 1.105606 5.347586 5.837685 5.174000 3.783369 3.837192 5.183210 4.777429 4.740240 2.484904 2.502399 5.115736 5.152117 3.747517 5.194168 6.452405 6.890409 6.428333 1.781024 1.778505 0.000000 3.001715 3.721878 3.603732 5.321246 3.545530 2.175452 4.441472 2.976684 5.407910 4.869821 5.146100 6.878732 4.885367 5.609504 1.114705 2.175257 2.944388 3.203146 5.455537 5.288465 5.962997 4.646119 4.770145 6.145066 2.552229 7.168116 7.278246 7.572996 5.511157 5.579520 3.993475 6.291130 4.927137 6.336606 0.000000 2.994099 4.739499 4.858575 6.200585 4.811768 2.094842 4.073324 2.672435 5.009852 4.970956 4.344375 6.449511 5.457928 4.376509 1.106726 2.183285 3.138138 2.338480 4.777989 5.202178 5.950638 4.790432 4.006204 5.437246 2.984971 6.960295 6.630432 7.134106 6.013124 6.299841 4.824982 5.102523 3.507939 4.998083 1.784405 0.000000 2.430903 2.809644 3.947651 4.167502 2.227091 2.755390 5.188667 4.205159 6.583234 5.189615 5.393990 7.816066 5.517347 6.097841 2.191610 1.111471 4.612005 4.641374 6.826226 6.719420 6.145358 4.446071 4.562962 6.217058 2.561693 7.927414 7.989764 8.731211 6.464110 5.867656 4.847670 7.047208 5.625147 6.490054 2.510089 3.105903 0.000000 2.442744 4.073935 5.154440 5.249726 3.935497 2.684804 4.865818 4.001954 6.261423 5.261006 4.607389 7.433339 6.018898 4.970984 2.208247 1.105619 4.755530 4.109618 6.307027 6.660599 6.103878 4.558959 3.713066 5.483394 2.971183 7.726392 7.389597 8.352589 6.893476 6.537452 5.550374 6.002022 4.431265 5.164466 3.113183 2.576778 1.794449 0.000000 4.182946 2.359133 1.003755 2.797716 3.243206 6.487514 8.844353 7.462200 9.812184 8.885538 9.539246 11.257481 8.502437 10.054466 5.341860 5.043949 7.211494 7.715145 9.918675 9.495604 9.965610 8.454228 8.964314 10.471723 6.418096 11.391687 11.734876 11.925168 9.175343 8.811014 7.455303 10.799185 9.318530 10.652937 4.534555 5.855402 4.750130 6.057290 0.000000 C10H23NO3S2 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 0 246.24189999999987 AuxInfo=1/0/N:12,13,14,9,10,11,15,16,8,7,6,1;3,4,5,2/E:(1,2,3)(4,5,6);(2,3)/CRV:12.1;2.1,3.1,4.3/rA:39S1S3OO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s7;s7;s7;s9;s10;s11;s6;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8586756 0.1315952 0.1225793 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= 11325 NPrTT= 54359 LenC2= 9483 LenP2D= 29217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.72D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 211 211 211 211 211 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1469.38672910605 -1469.66220328019 -0.275474174140 -1469.46774376206 0.194459518134 -1467.53827084102 1.929472921038 -1467.53831287711 -0.000042036089 -1466.16194139718 1.376371479927 -1450.81352464661 15.348416750576 -1462.41758102268 -11.604056376074 -1467.66603666281 -5.248455640127 -1469.21935099835 -1.553314335539 -1469.67120434230 -0.451853343950 -1468.67824411651 0.992960225791 -1469.50207749197 -0.823833375464 -1470.00806618834 -0.505988696368 -1469.48995947478 0.518106713555 -1469.95414910558 -0.464189630797 -1470.17955145242 -0.225402346837 -1470.18477140134 -0.005219948921 -1470.19798453849 -0.013213137147 -1470.20006202817 -0.002077489680 -1470.20009204448 -0.000030016309 -1470.20012113127 -0.000029086795 -1470.20014777726 -0.000026645988 -1470.20014921255 -0.000001435294 -1470.20014926770 -0.000000055145 -1470.20014928870 -0.000000020999 -1470.20014929169 -0.000000002994 -1470.20014929267 -0.000000000981 -1470.20014929273 -0.000000000057 -1470.20014929 29 1.464616924822e+03 -6.269686194848e+03 1.931789107696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 939524096 MDV= 632986700 LenX= 632986700 LenY= 632936975 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923977. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.42D+04 1.83D+02. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.09D+04 1.25D+01. 117 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 3.53D+01 6.34D-01. 117 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 3.23D-02 3.36D-02. 54 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 5.08D-06 1.95D-04. 8 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 4.54D-10 3.65D-06. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 4.40D-14 3.34D-08. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 533 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.293 10.942 172.270 -5.142 -1.052 139.455 2079.792 -9.980 427.701 -54.851 -40.553 299.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2780.600S 2017-11-11T02:51:58.000+01:00 -88.30964 -88.12043 -18.80981 -18.80089 -18.79963 -14.01344 -9.94534 -9.94477 -9.93254 -9.91790 -9.89974 -9.89727 -9.89166 -9.89149 -9.88822 -9.88608 -7.90030 -7.71905 -5.92043 -5.91946 -5.91624 -5.74371 -5.73847 -5.72718 -1.00497 -0.92378 -0.90875 -0.84996 -0.75961 -0.73615 -0.68309 -0.67574 -0.66363 -0.63703 -0.61146 -0.59164 -0.55907 -0.55520 -0.54091 -0.48106 -0.47800 -0.45839 -0.45267 -0.43371 -0.42625 -0.42534 -0.41993 -0.40747 -0.39775 -0.37298 -0.36778 -0.36539 -0.36260 -0.35941 -0.35577 -0.34585 -0.33722 -0.33021 -0.32684 -0.31704 -0.31347 -0.30506 -0.29380 -0.29088 -0.28401 -0.27736 -0.27302 -0.27101 -0.26923 -0.26709 -0.25776 -0.22629 -0.19565 -0.18335 -0.10354 -0.04424 -0.01844 0.01882 0.04324 0.04584 0.06836 0.07853 0.08458 0.09369 0.09948 0.10548 0.10930 0.11468 0.12507 0.13141 0.13813 0.14122 0.14482 0.14711 0.14988 0.15651 0.15868 0.16190 0.16645 0.17547 0.17887 0.18577 0.18892 0.19946 0.20141 0.20805 0.21672 0.22404 0.22794 0.23937 0.24941 0.25636 0.26207 0.27069 0.27943 0.29177 0.30441 0.30811 0.31774 0.31917 0.33326 0.34889 0.35056 0.37051 0.37813 0.39101 0.39858 0.40736 0.41108 0.41597 0.42169 0.42879 0.44633 0.46725 0.47650 0.48177 0.50198 0.51256 0.51348 0.52420 0.54440 0.55228 0.56257 0.58085 0.59476 0.59818 0.61145 0.61681 0.62319 0.62759 0.63377 0.66770 0.70021 0.71677 0.72183 0.74723 0.76200 0.78332 0.79624 0.81388 0.83555 0.87484 0.88716 0.89435 0.91884 0.92505 0.93932 0.95952 0.98796 0.99975 1.00524 1.01908 1.02708 1.03531 1.06297 1.07166 1.08573 1.09863 1.11230 1.11822 1.12679 1.13315 1.13474 1.16579 1.19021 1.19691 1.19910 1.22171 1.24068 1.24820 1.27844 1.33088 1.35113 1.38608 1.39407 1.43005 1.52082 1.56871 4.97868 5.02159 5.02888 5.10663 5.12677 5.17196 7.09330 7.33677 22.45909 22.51556 22.57727 22.59567 22.60615 22.62076 22.65343 22.66952 22.68716 22.69046 31.49208 41.33369 41.36492 41.42516 191.28414 191.56429 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 S S O O O N 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 0.093238 0.971281 -0.560241 -0.498962 -0.505366 -0.291782 0.445973 -0.486825 -0.437389 -0.449689 -0.406247 -0.736328 -0.737384 -0.738135 -0.262389 -0.767580 0.214723 0.218803 0.204398 0.198996 0.217570 0.194326 0.214097 0.196946 0.282796 0.220819 0.226895 0.217428 0.226010 0.222021 0.223087 0.222492 0.215879 0.218963 0.228274 0.219415 0.310317 0.295349 0.378221 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S O O O N C C C C C C C C C C 0.093238 0.971281 -0.182020 -0.498962 -0.505366 -0.008986 0.445973 -0.053299 -0.033994 -0.037793 0.004795 -0.071187 -0.066266 -0.080801 0.185300 -0.161914 0.00000 -2.01010269e+00 1.29577238e-01 5.03803698e-01 3.99292840e+02 1.09417866e+01 1.72269806e+02 -5.14233181e+00 -1.05171782e+00 1.39455194e+02 -10.0980 -0.0032 -0.0030 -0.0013 1.7587 12.0193 15.9304 23.3030 28.9505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3074 20.4513 28.7625 36.6250 48.1855 61.6484 82.7124 98.7522 109.2617 127.4250 133.7543 142.4947 164.3377 180.5729 190.8459 208.1336 212.3697 222.2827 235.2601 258.0520 277.0824 286.7076 304.3627 311.7803 317.8167 327.6947 349.7724 390.0497 402.0290 436.5735 498.9283 522.6283 538.7874 602.0325 695.5090 701.8814 745.3912 748.3100 779.4714 783.1395 825.4435 852.8248 905.6181 927.9280 954.6008 968.3552 987.6261 1021.8721 1025.0103 1036.1675 1038.8146 1051.4894 1058.7083 1064.8007 1081.8600 1090.1047 1132.1902 1158.1107 1175.7729 1183.6889 1218.8260 1227.6755 1258.7740 1265.5258 1282.6156 1289.2504 1291.7786 1327.7064 1339.3006 1343.5277 1350.9385 1368.3349 1389.2402 1392.7357 1393.4157 1424.9850 1444.2029 1457.4837 1460.6320 1475.1651 1477.9745 1480.1587 1481.6251 1484.1434 1484.6424 1493.0721 1494.5430 1498.8821 2881.4154 2916.4317 2946.0493 2965.0163 2971.5506 2975.6489 2977.8451 2980.0864 2983.7991 3010.4259 3014.1477 3017.1678 3024.0765 3024.5031 3054.3195 3067.2145 3069.3755 3072.6750 3073.4976 3074.9155 3079.8368 3452.9627 3469.4008 4.8179 5.2202 7.8928 4.7810 3.4473 2.3455 2.0162 2.5266 2.8434 1.8105 4.4825 2.4630 3.3233 1.8300 1.5384 2.1048 1.9519 1.8544 2.9743 3.7561 1.5410 5.8643 5.4810 2.3587 2.5737 2.0977 2.9339 3.3994 13.3093 4.4066 2.1406 16.1770 2.3124 1.2738 2.5978 4.2133 1.1734 1.2427 1.3834 1.2904 15.5666 1.7546 1.7784 9.0624 1.7305 1.7159 1.7860 1.6792 1.7183 1.6117 1.9205 2.9242 1.3241 2.7636 1.9540 1.9541 1.4496 3.0836 1.8964 1.9068 3.1094 1.2757 1.1573 1.2564 1.1894 1.1445 1.1764 1.2876 1.3943 1.5477 1.5108 1.3691 1.2178 1.2089 1.2061 1.0699 1.2206 1.0744 1.0734 1.0539 1.0550 1.0482 1.0600 1.0535 1.0623 1.0643 1.0655 1.0709 1.0705 1.0690 1.0646 1.0632 1.0575 1.0576 1.0377 1.0384 1.0381 1.0910 1.0963 1.0954 1.0899 1.0996 1.0969 1.0989 1.0983 1.0992 1.0989 1.0997 1.0996 1.0660 1.0746 0.0007 0.0013 0.0038 0.0038 0.0047 0.0053 0.0081 0.0145 0.0200 0.0173 0.0472 0.0295 0.0529 0.0352 0.0330 0.0537 0.0519 0.0540 0.0970 0.1474 0.0697 0.2840 0.2992 0.1351 0.1532 0.1327 0.2115 0.3047 1.2674 0.4948 0.3139 2.6034 0.3955 0.2720 0.7404 1.2229 0.3841 0.4100 0.4952 0.4663 6.2491 0.7519 0.8594 4.5975 0.9291 0.9480 1.0264 1.0331 1.0637 1.0195 1.2210 1.9049 0.8745 1.8462 1.3475 1.3682 1.0948 2.4367 1.5447 1.5741 2.7215 1.1328 1.0804 1.1856 1.1528 1.1208 1.1566 1.3373 1.4736 1.6460 1.6245 1.5104 1.3848 1.3816 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