Gaussian 09 GINC-KIMIK2022 CBGUSER 000264162 EM64L-G09RevD.01 27-Feb-2018 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 308.1622999999998 0 1 AuxInfo=1/0/N:23,20,21,22,17,11,12,14,13,15,16,19,18,10,8,7,9,2,3,4,6,5,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1,21.1,22.1/rA:39OOO1O1O1O1NNNN2CC3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s7s10;s8s13;s3s8s12;s4s9s14;s2s11;s5s7s9;s1s6s11;s7;s9;s1;s22;s11;s8;s17;s17;s20;s20;s20;s21;s21;s21;s2;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11490.inp" -scrdir="/scratch/" chk=000264162.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 000264162 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 13 14 17 17 20 20 20 21 21 21 22 22 22 23 23 23 19 22 17 34 15 16 18 19 13 18 20 14 15 25 16 18 21 12 13 12 17 19 24 15 14 16 26 27 28 29 30 31 32 33 23 35 36 37 38 39 1.3649 1.4683 1.4187 0.9963 1.2172 1.2134 1.2137 1.2088 1.402 1.4293 1.4872 1.4059 1.4033 1.0293 1.4241 1.4264 1.49 1.308 1.413 1.5044 1.5536 1.5229 1.1314 1.5112 1.3899 1.4774 1.1055 1.1123 1.1073 1.1059 1.1042 1.1043 1.1069 1.1044 1.5124 1.1041 1.1059 1.0973 1.0979 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 17 13 13 18 14 14 15 16 16 18 12 12 12 12 17 17 19 10 10 11 7 7 10 8 8 13 3 3 8 4 4 9 2 2 2 11 11 26 5 5 7 1 1 6 7 7 7 28 28 29 9 9 9 31 31 32 1 1 1 23 23 35 22 22 22 37 37 38 1 2 7 7 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 34 18 20 20 15 25 25 18 21 21 13 17 19 24 19 24 24 11 15 15 10 14 14 13 16 16 8 12 12 9 14 14 11 26 27 26 27 27 7 9 9 6 11 11 28 29 30 29 30 30 31 32 33 32 33 33 23 35 36 35 36 36 37 38 39 38 39 39 118.3 110.3335 121.6239 119.9874 118.376 121.6279 117.9219 120.439 125.3804 118.6898 115.9282 118.487 110.2262 112.0784 107.8525 109.5261 108.242 108.8164 120.6838 124.2461 115.0685 118.0206 120.3431 121.6362 119.7927 117.8301 122.3771 120.2832 125.5086 114.2032 121.2529 124.8959 113.851 111.759 110.0712 103.8242 110.2815 110.6963 110.041 121.1579 122.4179 116.4236 123.6811 108.4618 127.8119 110.084 110.3966 110.2827 108.8165 108.8976 108.3167 110.311 110.055 110.3351 108.9114 108.3316 108.8518 109.8737 108.3213 100.4103 112.902 113.4644 111.0471 111.4009 111.7684 111.3786 107.5429 107.2511 107.2589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 19 19 19 34 34 34 18 18 20 20 13 13 20 20 13 13 13 18 18 18 15 15 25 25 14 14 25 25 18 18 21 21 16 16 21 21 16 16 16 18 18 18 13 13 12 12 17 17 19 19 24 24 12 12 12 19 19 19 24 24 24 12 12 17 17 24 24 10 10 11 11 7 7 10 10 8 8 13 13 1 1 1 35 35 35 36 36 36 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 22 22 22 22 22 22 22 22 22 19 19 22 22 22 17 17 17 13 13 13 13 18 18 18 18 20 20 20 20 20 20 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 21 21 12 12 13 13 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 14 14 14 14 16 16 16 16 23 23 23 23 23 23 23 23 23 6 11 23 35 36 11 26 27 10 14 10 14 5 9 5 9 28 29 30 28 29 30 13 16 13 16 3 12 3 12 4 14 4 14 5 7 5 7 31 32 33 31 32 33 11 15 7 14 10 15 10 15 10 15 2 26 27 2 26 27 2 26 27 1 6 1 6 1 6 3 8 3 8 8 16 8 16 4 9 4 9 37 38 39 37 38 39 37 38 39 1.5814 179.306 -76.671 47.0806 163.5345 59.7478 -63.1535 179.0946 179.7595 -0.1888 1.0769 -178.8715 -179.9672 0.3167 -1.264 179.0199 176.4995 56.3441 -63.3172 -2.2257 -122.381 117.9577 -0.7197 179.3059 -179.5091 0.5165 179.7567 0.5267 -1.484 179.286 -179.9275 0.2541 -0.3995 179.7821 179.9243 -0.3634 0.3847 -179.9031 121.1729 0.9729 -119.1685 -59.255 -179.455 60.4037 178.7453 -0.7796 -179.3655 0.5821 -111.8087 67.7577 10.4564 -169.9772 130.2124 -50.2212 57.2766 -179.9418 -57.9256 -66.4811 56.3005 178.3167 175.0154 -62.2029 59.8132 90.4206 -91.9762 -146.9165 30.6867 -28.7702 148.833 -178.9424 0.2408 1.5087 -179.3082 -179.8975 0.0757 0.156 -179.8708 0.0631 179.8738 -179.9107 -0.1 -171.4251 -51.0869 68.8736 67.5397 -172.1221 -52.1616 -59.9335 60.4047 -179.6348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 234 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= 14535 NPrTT= 75222 LenC2= 12360 LenP2D= 38838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.77D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00472 0.00528 0.00546 0.00597 0.00689 0.00786 0.01039 0.01066 0.01106 0.01148 0.01212 0.01298 0.01331 0.01393 0.01480 0.01617 0.01632 0.01747 0.01810 0.02061 0.02156 0.03755 0.04138 0.04597 0.05109 0.05329 0.05390 0.05525 0.05660 0.05863 0.05996 0.06301 0.07358 0.07372 0.07543 0.07598 0.11608 0.11661 0.13746 0.14044 0.15652 0.15951 0.15992 0.15999 0.16000 0.16000 0.16000 0.16006 0.16040 0.16094 0.17275 0.18523 0.20016 0.21658 0.22428 0.23209 0.23401 0.24286 0.24873 0.24992 0.24999 0.24999 0.25000 0.25000 0.25019 0.25060 0.25096 0.25400 0.26148 0.27295 0.28944 0.30174 0.30695 0.31172 0.31772 0.32470 0.32890 0.32941 0.33037 0.33053 0.33090 0.33191 0.33208 0.33224 0.33228 0.33556 0.33565 0.33683 0.33909 0.33981 0.34018 0.34555 0.35960 0.38140 0.39692 0.40696 0.41695 0.42765 0.42982 0.43916 0.44320 0.45384 0.46490 0.48986 0.51614 0.62177 0.80854 0.96999 0.98245 0.99860 RFO step: Lambda=-1.27746826D-06. 1 2 3 0.00188382 0.00000220 0.00000000 0.00000153 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.60860 2.83815 2.74293 1.88416 2.39623 2.40091 2.38218 2.37828 2.64571 2.67077 2.79988 2.61765 2.65971 1.94618 2.67338 2.69560 2.80055 2.51879 2.61737 2.84944 2.97111 2.88524 2.09024 2.82439 2.63673 2.76287 2.09831 2.07971 2.07695 2.08080 2.08283 2.08218 2.07761 2.08219 2.89129 2.08608 2.08101 2.08941 2.08531 2.08394 2.04205 1.86206 2.12708 2.08906 2.06703 2.15881 2.04264 2.08162 2.19382 2.06820 2.02116 2.07109 1.92744 1.94765 1.87909 1.92237 1.86982 1.91533 2.09113 2.17065 2.02014 2.06495 2.09292 2.12531 2.07546 2.06972 2.13801 2.14577 2.17255 1.96485 2.15843 2.13893 1.98583 1.96378 1.95002 1.86313 1.87858 1.90703 1.90043 2.14376 2.11072 2.02869 2.15888 1.94002 2.18426 1.87285 1.91853 1.92344 1.93170 1.92254 1.89497 1.91801 1.87618 1.91739 1.93120 1.89048 1.93078 1.92961 1.88962 1.80250 1.94796 1.95964 1.92816 1.91190 1.93684 1.93614 1.88768 1.88683 1.90313 0.02732 -3.12273 -1.51585 0.62301 2.66772 1.04273 -1.07285 3.13452 -3.13502 0.00788 0.01416 -3.12612 3.14046 -0.00614 -0.00863 3.12795 3.07750 0.97575 -1.11221 -0.05676 -2.15851 2.03672 -0.01577 3.12713 -3.14113 0.00177 -3.12732 0.01990 -0.00230 -3.13827 -3.14159 0.00068 -0.00296 3.13932 3.13852 0.00183 -0.00019 -3.13688 2.10229 -0.00056 -2.10255 -1.04197 3.13836 1.03637 3.07675 -0.00837 -3.12638 0.01388 -1.69642 1.39343 0.44802 -2.74532 2.55081 -0.64253 1.09591 -3.03137 -0.97026 -1.06321 1.09270 -3.12938 3.13761 -0.98966 1.07144 1.31852 -1.83167 -2.81734 0.31566 -0.76291 2.37009 3.13954 -0.00778 0.05235 -3.09497 3.13784 -0.00512 -0.00241 3.13782 0.00024 3.14116 -3.13999 0.00093 -3.05609 -0.97300 1.14548 1.12268 -3.07741 -0.95893 -1.05329 1.02981 -3.13490 0.00009 0.00001 -0.00015 0.00000 0.00015 0.00015 0.00018 0.00019 -0.00004 -0.00004 -0.00001 0.00000 -0.00006 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00005 0.00005 0.00002 0.00003 -0.00001 0.00009 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00001 0.00002 0.00001 -0.00003 -0.00004 -0.00001 -0.00021 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00005 -0.00002 -0.00005 -0.00001 0.00005 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00004 0.00001 -0.00005 0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00003 0.00008 -0.00003 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00013 0.00007 -0.00013 0.00007 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00004 0.00011 -0.00006 0.00010 -0.00006 0.00001 0.00004 0.00001 0.00004 0.00012 -0.00008 0.00012 -0.00008 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00006 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00008 0.00009 -0.00012 0.00004 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00024 0.00003 -0.00018 0.00003 0.00002 0.00012 0.00009 0.00001 0.00013 -0.00012 0.00017 0.00002 0.00002 -0.00005 -0.00034 0.00006 0.00007 -0.00003 -0.00007 0.00011 -0.00020 -0.00043 0.00012 0.00007 0.00013 0.00008 -0.00008 0.00004 -0.00004 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00007 -0.00005 0.00004 0.00000 -0.00009 -0.00002 0.00036 -0.00024 0.00014 -0.00023 0.00009 -0.00016 0.00011 0.00005 -0.00020 0.00003 0.00017 -0.00001 -0.00016 0.00003 -0.00014 0.00008 -0.00011 0.00029 -0.00013 -0.00018 0.00034 0.00007 -0.00024 0.00017 -0.00008 0.00012 -0.00004 -0.00039 0.00013 0.00027 -0.00006 -0.00019 0.00025 -0.00007 -0.00029 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0.00061 0.00065 0.00055 -0.00005 -0.00002 -0.00011 0.00040 0.00008 0.00005 0.00001 0.00016 0.00005 0.00008 0.00022 -0.00019 0.00002 -0.00025 -0.00006 -0.00013 0.00011 0.00037 -0.00011 -0.00012 0.00014 0.00001 -0.00038 0.00054 0.00067 -0.00011 -0.00031 -0.00001 -0.00017 0.00010 -0.00001 0.00003 0.00000 -0.00003 0.00004 -0.00003 -0.00002 0.00022 0.00005 -0.00001 0.00003 0.00006 -0.00005 -0.00052 -0.00050 -0.00018 0.00029 -0.00011 0.00022 -0.00022 0.00000 0.00017 0.00003 -0.00019 -0.00004 0.00001 -0.00006 0.00013 0.00029 -0.00008 -0.00029 0.00025 0.00024 -0.00045 -0.00010 0.00028 -0.00019 0.00003 -0.00003 -0.00001 0.00051 -0.00025 -0.00025 0.00012 0.00012 -0.00024 0.00020 0.00036 -0.00013 -0.00041 0.00013 -0.00016 0.00023 -0.00020 -0.00002 -0.00030 0.00030 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00013 -0.00009 0.00008 0.00002 -0.00010 -0.00011 -0.00004 0.00015 0.00032 0.00028 0.00037 -0.00010 -0.00029 -0.00052 -0.00035 0.00000 -0.00007 0.00011 0.00007 0.00025 0.00014 -0.00011 0.00210 0.00236 0.00208 0.00437 0.00449 0.00456 -0.00007 0.00003 -0.00014 -0.00003 -0.00131 0.00048 -0.00124 0.00055 0.00135 0.00136 0.00148 0.00129 0.00130 0.00142 0.00025 0.00048 0.00021 0.00044 0.00108 -0.00040 0.00112 -0.00036 -0.00021 0.00064 -0.00022 0.00063 0.00090 -0.00085 0.00091 -0.00085 -0.00205 -0.00197 -0.00211 -0.00206 -0.00198 -0.00212 0.00091 0.00005 -0.00013 -0.00024 -0.00064 0.00017 -0.00031 0.00050 -0.00062 0.00019 -0.00026 0.00004 -0.00031 -0.00039 -0.00009 -0.00044 -0.00015 0.00015 -0.00019 -0.00100 -0.00126 -0.00083 -0.00108 -0.00093 -0.00119 -0.00126 0.00025 -0.00210 -0.00059 -0.00001 -0.00025 0.00009 -0.00015 0.00054 -0.00030 0.00078 -0.00006 -0.00115 -0.00123 -0.00096 -0.00165 -0.00173 -0.00146 -0.00066 -0.00075 -0.00048 0.00016 0.00011 -0.00013 0.00004 0.00018 0.00017 0.00017 0.00023 -0.00007 -0.00011 -0.00008 -0.00004 -0.00012 0.00006 0.00003 -0.00005 -0.00006 0.00011 -0.00006 -0.00026 0.00034 0.00024 0.00000 -0.00023 0.00012 -0.00009 0.00002 0.00003 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00015 0.00000 0.00002 0.00003 -0.00003 -0.00008 -0.00017 -0.00074 -0.00004 0.00006 -0.00002 0.00006 -0.00012 0.00006 -0.00003 0.00006 -0.00003 -0.00006 -0.00015 -0.00003 -0.00001 0.00037 -0.00019 0.00000 0.00013 0.00006 -0.00012 -0.00002 0.00004 -0.00001 -0.00005 0.00009 -0.00005 0.00011 -0.00012 0.00002 0.00006 -0.00007 0.00001 0.00013 0.00007 -0.00029 -0.00006 0.00012 0.00004 0.00004 -0.00010 0.00007 -0.00019 0.00016 0.00003 -0.00005 -0.00007 -0.00001 0.00003 0.00014 -0.00003 0.00003 -0.00004 -0.00016 0.00000 -0.00002 0.00019 0.00019 0.00005 0.00010 -0.00004 -0.00013 -0.00015 -0.00019 0.00003 -0.00011 0.00005 0.00005 0.00018 0.00036 0.00016 0.00029 0.00039 0.00029 0.00227 0.00220 0.00230 -0.00071 -0.00063 -0.00083 -0.00074 -0.00361 0.00165 -0.00349 0.00177 0.00070 0.00074 0.00083 0.00059 0.00063 0.00072 0.00054 0.00095 0.00063 0.00103 0.00325 -0.00149 0.00317 -0.00157 0.00007 0.00134 0.00006 0.00133 0.00307 -0.00209 0.00308 -0.00208 -0.00122 -0.00121 -0.00133 -0.00123 -0.00122 -0.00134 0.00053 -0.00109 0.00003 -0.00006 -0.00007 0.00142 0.00028 0.00177 0.00025 0.00174 0.00099 0.00112 0.00119 0.00087 0.00100 0.00108 0.00079 0.00092 0.00099 -0.00180 -0.00200 -0.00175 -0.00195 -0.00177 -0.00197 -0.00302 0.00181 -0.00459 0.00024 0.00025 -0.00017 0.00034 -0.00008 0.00068 -0.00057 0.00110 -0.00015 -0.00088 -0.00093 -0.00075 -0.00104 -0.00109 -0.00091 -0.00071 -0.00076 -0.00059 2.60875 2.83825 2.74280 1.88420 2.39641 2.40108 2.38235 2.37851 2.64564 2.67066 2.79980 2.61761 2.65960 1.94624 2.67341 2.69555 2.80050 2.51890 2.61731 2.84918 2.97144 2.88548 2.09025 2.82416 2.63685 2.76278 2.09833 2.07974 2.07695 2.08082 2.08283 2.08220 2.07759 2.08218 2.89144 2.08608 2.08104 2.08944 2.08528 2.08387 2.04188 1.86132 2.12704 2.08912 2.06701 2.15887 2.04252 2.08168 2.19379 2.06826 2.02113 2.07103 1.92729 1.94762 1.87908 1.92274 1.86962 1.91533 2.09126 2.17071 2.02003 2.06493 2.09296 2.12530 2.07541 2.06981 2.13796 2.14589 2.17244 1.96486 2.15849 2.13886 1.98584 1.96391 1.95009 1.86284 1.87852 1.90715 1.90046 2.14380 2.11062 2.02876 2.15868 1.94018 2.18429 1.87280 1.91846 1.92344 1.93173 1.92267 1.89493 1.91803 1.87614 1.91723 1.93121 1.89046 1.93098 1.92980 1.88966 1.80260 1.94792 1.95951 1.92801 1.91171 1.93686 1.93603 1.88772 1.88688 1.90332 0.02767 -3.12257 -1.51556 0.62340 2.66801 1.04499 -1.07065 3.13682 -3.13574 0.00725 0.01333 -3.12687 3.13685 -0.00448 -0.01212 3.12972 3.07820 0.97650 -1.11137 -0.05617 -2.15788 2.03744 -0.01523 3.12808 -3.14050 0.00281 -3.12407 0.01842 0.00086 -3.13984 -3.14152 0.00202 -0.00290 3.14064 3.14158 -0.00026 0.00289 -3.13895 2.10107 -0.00177 -2.10388 -1.04320 3.13714 1.03503 3.07728 -0.00946 -3.12635 0.01382 -1.69648 1.39485 0.44830 -2.74355 2.55106 -0.64079 1.09690 -3.03026 -0.96907 -1.06233 1.09370 -3.12829 3.13840 -0.98875 1.07244 1.31672 -1.83367 -2.81909 0.31370 -0.76468 2.36812 3.13653 -0.00597 0.04776 -3.09474 3.13809 -0.00529 -0.00206 3.13774 0.00092 3.14059 -3.13889 0.00078 -3.05698 -0.97393 1.14473 1.12164 -3.07850 -0.95984 -1.05400 1.02905 -3.13548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000047 0.008940 0.001884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.713192e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 13 14 17 17 20 20 20 21 21 21 22 22 22 23 23 23 19 22 17 34 15 16 18 19 13 18 20 14 15 25 16 18 21 12 13 12 17 19 24 15 14 16 26 27 28 29 30 31 32 33 23 35 36 37 38 39 1.3804 1.5019 1.4515 0.9971 1.268 1.2705 1.2606 1.2585 1.4 1.4133 1.4816 1.3852 1.4075 1.0299 1.4147 1.4265 1.482 1.3329 1.3851 1.5079 1.5722 1.5268 1.1061 1.4946 1.3953 1.462 1.1104 1.1005 1.0991 1.1011 1.1022 1.1018 1.0994 1.1018 1.53 1.1039 1.1012 1.1057 1.1035 1.1028 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 19 17 13 13 18 14 14 15 16 16 18 12 12 12 12 17 17 19 10 10 11 7 7 10 8 8 13 3 3 8 4 4 9 2 2 2 11 11 26 5 5 7 1 1 6 7 7 7 28 28 29 9 9 9 31 31 32 1 1 1 23 23 35 22 22 22 37 37 38 1 2 7 7 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 34 18 20 20 15 25 25 18 21 21 13 17 19 24 19 24 24 11 15 15 10 14 14 13 16 16 8 12 12 9 14 14 11 26 27 26 27 27 7 9 9 6 11 11 28 29 30 29 30 30 31 32 33 32 33 33 23 35 36 35 36 36 37 38 39 38 39 39 117.0007 106.6884 121.8725 119.6942 118.4318 123.6907 117.0346 119.2683 125.6968 118.4992 115.8038 118.6645 110.4342 111.5921 107.664 110.1438 107.1326 109.7403 119.8128 124.3689 115.7456 118.3129 119.9156 121.7715 118.9151 118.5861 122.4988 122.9436 124.4782 112.5774 123.6687 122.5517 113.7796 112.5164 111.7281 106.7496 107.6346 109.2646 108.8864 122.8286 120.9353 116.2354 123.6946 111.1548 125.1487 107.3063 109.9239 110.2052 110.6783 110.1532 108.5736 109.8937 107.4972 109.8582 110.6498 108.3164 110.6258 110.5586 108.2672 103.2755 111.6099 112.2791 110.4755 109.5438 110.9725 110.9324 108.156 108.1074 109.0414 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 22 22 19 19 19 34 34 34 18 18 20 20 13 13 20 20 13 13 13 18 18 18 15 15 25 25 14 14 25 25 18 18 21 21 16 16 21 21 16 16 16 18 18 18 13 13 12 12 17 17 19 19 24 24 12 12 12 19 19 19 24 24 24 12 12 17 17 24 24 10 10 11 11 7 7 10 10 8 8 13 13 1 1 1 35 35 35 36 36 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 22 22 22 22 22 22 22 22 19 19 22 22 22 17 17 17 13 13 13 13 18 18 18 18 20 20 20 20 20 20 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 21 21 12 12 13 13 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 14 14 14 14 16 16 16 16 23 23 23 23 23 23 23 23 6 11 23 35 36 11 26 27 10 14 10 14 5 9 5 9 28 29 30 28 29 30 13 16 13 16 3 12 3 12 4 14 4 14 5 7 5 7 31 32 33 31 32 33 11 15 7 14 10 15 10 15 10 15 2 26 27 2 26 27 2 26 27 1 6 1 6 1 6 3 8 3 8 8 16 8 16 4 9 4 9 37 38 39 37 38 39 37 38 1.5651 -178.919 -86.8521 35.6961 152.8489 59.744 -61.4697 179.5947 -179.6236 0.4512 0.8115 -179.1137 179.9352 -0.3516 -0.4946 179.2186 176.3278 55.9066 -63.7247 -3.252 -123.6732 116.6954 -0.9037 179.1714 -179.9734 0.1017 -179.1821 1.1404 -0.132 -179.8095 -179.9998 0.0392 -0.1694 179.8696 179.8237 0.1047 -0.0107 -179.7297 120.4526 -0.0321 -120.4672 -59.7004 179.8149 59.3799 176.2847 -0.4796 -179.1285 0.7952 -97.1975 79.8376 25.6696 -157.2953 146.1507 -36.8143 62.7909 -173.6848 -55.592 -60.9172 62.6071 -179.3 179.7721 -56.7036 61.3892 75.5457 -104.9468 -161.4216 18.0859 -43.7114 135.7961 179.8826 -0.4457 2.9994 -177.3289 179.7847 -0.2935 -0.1378 179.7839 0.014 179.9754 -179.908 0.0534 -175.1013 -55.7487 65.6311 64.325 -176.3224 -54.9426 -60.3488 59.0038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 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 0 308.1622999999998 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5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13236 0.85928 0.95132 0.87935 1.22840 1.07579 1.13615 0.44579 0.25152 0.28466 1.13227 0.85956 0.94158 0.88987 1.30033 1.09762 1.06802 0.50087 0.30694 0.32809 1.13242 0.85924 0.96892 0.84371 1.25642 1.11642 1.04388 0.37730 0.25402 0.35240 1.13243 0.85924 0.96986 0.84436 1.23781 1.12162 1.05570 0.36332 0.27168 0.36723 1.13243 0.85925 0.97014 0.83693 1.24554 1.11344 1.05993 0.36741 0.26798 0.36474 1.13243 0.85924 0.96972 0.84039 1.05849 1.21673 1.14403 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0.81376 0.80418 0.23533 0.76283 0.89431 0.81571 0.13446 0.06204 0.04670 1.17424 0.81436 0.73434 0.71122 0.92399 0.80626 0.95538 0.15147 0.12913 0.21268 1.17424 0.81437 0.73400 0.70825 0.73113 0.98962 0.96570 0.07087 0.19843 0.21613 1.17442 0.81418 0.75323 0.59412 0.89917 0.70973 0.97858 0.07661 0.07539 0.18682 1.17419 0.81439 0.72743 0.67188 0.85860 0.93406 0.94503 0.10093 0.22759 0.23154 0.49152 0.23497 0.47412 0.15810 0.51669 0.27584 0.50878 0.22155 0.50051 0.22879 0.50675 0.23677 0.50892 0.24653 0.50710 0.23790 0.50104 0.22793 0.50710 0.23696 0.47334 0.15785 0.51182 0.26131 0.51440 0.26076 0.50988 0.26281 0.51013 0.25838 0.50872 0.23330 1.1201 -3.5693 -2.1618 4.3207 -124.8286 -142.3657 -137.1521 -10.6496 -7.5973 5.7085 9.9535 -7.5836 -2.3699 -10.6496 -7.5973 5.7085 74.5435 -29.2158 4.5664 60.2503 -7.2688 -28.2315 7.0151 -12.7699 -8.2709 -0.6025 -6885.1036 -2520.0980 -834.0345 165.0113 302.1881 81.0722 82.0081 428.6094 -17.1850 -1801.0950 -1380.3269 -566.6335 129.8067 135.2230 12.0314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.1622999999998 AuxInfo=1/0/N:23,20,21,22,17,11,12,14,13,15,16,19,18,10,8,7,9,2,3,4,6,5,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1,21.1,22.1/rA:39OOO1O1O1O1NNNN2CC3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s7s10;s8s13;s3s8s12;s4s9s14;s2s11;s5s7s9;s1s6s11;s7;s9;s1;s22;s11;s8;s17;s17;s20;s20;s20;s21;s21;s21;s2;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.354266 0.000000 4.681215 4.388928 0.000000 7.595362 7.174627 4.999966 0.000000 7.421175 7.283665 7.615077 4.707565 0.000000 2.327447 2.811104 5.351585 8.203214 7.473436 0.000000 5.244463 5.153166 5.509068 4.149628 2.349101 5.317670 0.000000 5.189420 4.850132 2.351580 2.812209 5.487727 5.806084 3.677140 0.000000 7.134381 6.841292 6.008873 2.368210 2.339369 7.488349 2.411350 3.683644 0.000000 3.289631 3.318152 3.659717 4.826398 4.740229 3.418687 2.391217 2.794553 4.169282 0.000000 2.399561 2.515279 2.885099 6.488292 7.197802 2.475374 4.848953 3.780973 6.442794 2.459403 0.000000 3.062309 3.018002 2.446929 5.016465 5.926090 3.412309 3.605192 2.414552 4.968189 1.332888 1.507860 0.000000 4.505032 4.360535 4.109089 3.665395 3.619025 4.757381 1.400047 2.394715 2.784639 1.385052 3.729280 2.337959 0.000000 5.338093 5.042204 3.622711 2.398064 4.102638 5.812999 2.419809 1.385199 2.409757 2.429059 4.265454 2.759180 1.395296 0.000000 4.221845 3.953492 1.268029 4.218946 6.365870 4.818914 4.241084 1.407460 4.871926 2.501927 2.542706 1.494605 2.841082 2.462247 0.000000 6.695925 6.343273 4.798914 1.270505 3.658326 7.192897 2.879139 2.448350 1.414690 3.778849 5.727134 4.221204 2.505302 1.462049 3.773224 0.000000 3.745016 1.451495 3.370577 7.093132 7.869997 2.854745 5.587834 4.454410 7.120179 3.366072 1.572241 2.530013 4.524061 4.990765 3.256610 6.392815 0.000000 6.568803 6.391006 6.370343 3.690597 1.260596 6.729946 1.413310 4.227217 1.426451 3.703025 6.145643 4.795950 2.459108 2.842217 5.129577 2.528059 6.844244 0.000000 1.380411 3.004529 4.326679 7.417293 7.244402 1.258531 4.971463 4.900919 6.947793 2.803441 1.526803 2.509816 4.175692 5.066287 3.840134 6.490694 2.540951 6.363082 0.000000 5.014919 5.092396 6.373232 5.631185 2.812730 4.764393 1.481631 4.886366 3.771914 2.791794 5.023269 4.124087 2.492090 3.773603 5.138927 4.360703 5.719814 2.487296 4.719351 0.000000 8.571886 8.241151 7.284916 2.836773 2.731321 8.946637 3.747021 4.933507 1.481989 5.649910 7.914352 6.430653 4.265851 3.784537 6.219092 2.489652 8.558000 2.464032 8.424212 4.951199 0.000000 1.501882 5.362802 6.176355 8.716842 7.858375 2.775948 5.901214 6.509947 7.959512 4.342050 3.802322 4.422630 5.465042 6.462400 5.657200 7.730883 4.979420 7.198150 2.458387 5.345495 9.344627 0.000000 2.492075 6.003664 6.951917 10.053254 9.364849 3.350312 7.369660 7.678762 9.427991 5.638962 4.541536 5.498881 6.854710 7.794047 6.658441 9.118730 5.490732 8.693464 3.237033 6.787908 10.832461 1.530004 0.000000 2.560625 3.430970 2.525105 6.767839 7.974457 3.251025 5.639968 3.980522 7.020045 3.279287 1.106109 2.123509 4.425692 4.724626 2.620104 6.157800 2.172562 6.870361 2.166892 5.932266 8.463209 4.022277 4.558170 0.000000 6.083365 5.679963 2.605812 2.439251 6.035138 6.779874 4.484043 1.029873 3.970329 3.823652 4.636498 3.371284 3.311276 2.067911 2.111613 2.579036 5.214414 4.795322 5.841287 5.788960 5.002324 7.427815 8.557083 4.685424 0.000000 3.917021 2.129106 4.062053 8.150234 8.881798 2.925436 6.587456 5.452495 8.200165 4.319897 2.182345 3.466713 5.554535 6.050235 4.167862 7.468936 1.110377 7.883401 2.775807 6.594154 9.647406 5.019403 5.213668 2.449865 6.173638 0.000000 4.561103 2.058820 2.804139 6.694348 8.076650 3.934698 5.849705 4.092335 7.044097 3.737709 2.196563 2.734443 4.671143 4.837451 2.932812 6.162127 1.100537 6.978155 3.488462 6.223400 8.424851 5.903903 6.442739 2.501576 4.689555 1.798675 0.000000 6.025343 6.039720 7.389036 6.048503 2.283220 5.728812 2.090943 5.740591 3.909533 3.867057 6.119243 5.198664 3.374604 4.509850 6.137660 4.801381 6.764792 2.489858 5.772221 1.099075 4.825344 6.212585 7.650449 7.030827 6.572572 7.637042 7.251633 0.000000 4.916188 4.269541 6.272963 6.088670 3.605166 4.171490 2.125929 5.039861 4.411376 2.709843 4.658173 3.958328 2.764755 4.084364 5.097739 4.843002 5.097163 3.231514 4.341820 1.101112 5.635683 5.293420 6.621612 5.674087 5.984822 5.937880 5.652970 1.809727 0.000000 4.308741 5.288611 6.382552 6.107781 3.531367 4.373169 2.130280 5.111445 4.393657 2.808001 4.810495 4.069959 2.822698 4.133897 5.198945 4.859867 5.730743 3.193254 4.264058 1.102187 5.598963 4.454550 5.929577 5.635331 6.049789 6.503353 6.347969 1.804856 1.788967 0.000000 8.784251 8.911107 7.919934 3.593616 2.699699 9.315911 4.067900 5.588752 2.126411 6.095598 8.414968 6.951940 4.743448 4.408134 6.831707 3.214899 9.199278 2.742224 8.783983 5.119399 1.101840 9.424426 10.937566 8.941450 5.698626 10.263241 9.152035 4.868348 5.954627 5.630799 0.000000 9.013388 8.623378 7.176910 2.307910 3.808632 9.492274 4.504318 4.863907 2.093985 6.107287 8.202846 6.697246 4.739123 3.945346 6.237428 2.495164 8.820573 3.370988 8.873258 5.828038 1.099423 9.900497 11.355734 8.647430 4.704002 9.912512 8.560860 5.818950 6.462554 6.439565 1.810301 0.000000 9.149593 8.402143 7.911177 3.595123 2.694796 9.269876 4.063091 5.587504 2.125969 6.094106 8.393220 6.947234 4.741138 4.406466 6.825405 3.214607 8.885512 2.739338 8.875841 5.107879 1.101846 9.890550 11.375839 9.037424 5.697742 9.984193 8.757323 4.831404 5.678728 5.905401 1.786389 1.810043 0.000000 3.963447 0.997052 5.032051 7.700439 7.273474 2.042920 5.167233 5.403318 7.114650 3.390977 2.664371 3.319853 4.544840 5.445126 4.508720 6.760687 1.982962 6.481705 2.599052 4.832085 8.531645 4.746851 5.352847 3.644340 6.311501 2.377550 2.873774 5.757963 3.961827 4.906926 9.110699 9.015165 8.687526 0.000000 2.124528 5.121876 6.605230 8.767851 7.375396 2.458453 5.524901 6.692581 7.752094 4.208714 4.042007 4.557959 5.297912 6.458756 5.936869 7.685234 5.045562 6.833508 2.577044 4.732622 9.120288 1.103908 2.191708 4.526236 7.670092 5.159378 6.036645 5.525073 4.593037 3.863581 9.200333 9.772165 9.562741 4.378784 0.000000 2.056194 6.191492 6.442128 8.590707 7.713042 3.761740 5.907846 6.584045 7.818023 4.613329 4.420211 4.774991 5.545603 6.473112 5.880802 7.633439 5.764169 7.092319 3.267858 5.430531 9.134209 1.101225 2.197987 4.538130 7.453734 5.903404 6.600594 6.228173 5.598075 4.435982 9.100852 9.682317 9.758063 5.642584 1.811573 0.000000 3.445968 6.918616 8.011518 10.872110 9.829184 4.163193 7.984419 8.613025 10.093913 6.466343 5.586610 6.465499 7.618697 8.625392 7.662254 9.895836 6.519460 9.269105 4.212460 7.265441 11.457516 2.166849 1.105666 5.649299 9.505186 6.238991 7.499972 8.026483 7.144967 6.339785 11.481611 12.039520 11.987043 6.189711 2.555777 2.538454 0.000000 2.724394 6.443955 6.767612 10.156844 9.919537 4.025392 7.867140 7.718198 9.762654 6.013082 4.679310 5.671155 7.210006 7.993309 6.642398 9.323672 5.697515 9.162928 3.632902 7.458947 11.163953 2.183394 1.103498 4.429905 8.515375 5.361126 6.540771 8.368206 7.353122 6.601246 11.273334 11.599306 11.784459 5.922370 3.108327 2.550644 1.789018 0.000000 2.802227 5.472540 6.965292 10.323061 9.653926 2.888150 7.587828 7.837553 9.715640 5.728766 4.370862 5.522233 7.035073 7.999501 6.726753 9.379286 5.025777 8.964917 3.069302 6.964910 11.155312 2.182343 1.102775 4.468522 8.732926 4.595286 6.027020 7.851042 6.624382 6.222934 11.350592 11.680658 11.626438 4.778971 2.516198 3.111422 1.787884 1.796625 0.000000 0.4132584 0.1559441 0.1328771 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= 254 255 255 255 255 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 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= 14535 NPrTT= 75222 LenC2= 12386 LenP2D= 38885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.58D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1173.38480851306 -1173.39020170433 -0.005393191273 -1173.51619772132 -0.125996016985 -1170.71799484618 2.798202875145 -1173.71895959211 -3.000964745934 -1173.71732435334 0.001635238773 -1173.88008173098 -0.162757377642 -1173.93358598461 -0.053504253628 -1173.94073181138 -0.007145826771 -1173.94212233853 -0.001390527150 -1173.94229572251 -0.000173383986 -1173.94231899857 -0.000023276056 -1173.94228090121 0.000038097357 -1173.94226986345 0.000011037763 -1173.94228195006 -0.000012086612 -1173.94228222057 -0.000000270512 -1173.94228238756 -0.000000166985 -1173.94228239711 -0.000000009550 -1173.94228239792 -0.000000000811 -1173.94228239802 -0.000000000098 -1173.94228239801 0.000000000007 -1173.94228240 21 1.169537590828e+03 -6.781556773072e+03 2.420252422671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.40681140e-01 -1.40429015e+00 -8.50516975e-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 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006607905 0.007506249 -0.014160706 -0.008651219 -0.011657860 0.027678389 0.042275103 0.056538098 -0.022083224 -0.034374248 0.068371737 -0.017503011 -0.036383121 -0.052456541 0.019735695 0.019401492 -0.028988876 0.062371745 -0.000279467 0.002207826 0.000577654 -0.010350847 -0.025488513 0.009616508 0.001215324 -0.002939449 0.001120177 -0.024026997 -0.016118799 0.007082108 0.005629830 0.009473659 -0.012676017 0.001184424 0.018431077 -0.007203838 0.012335779 -0.003675943 0.000075044 -0.005210817 0.011373773 -0.002777227 -0.031240202 -0.043321153 0.014894139 0.034993543 -0.061679901 0.015185620 0.001811809 0.017178998 -0.004649893 0.034998180 0.044678158 -0.017688478 -0.020693160 0.034156980 -0.049412009 0.001808003 -0.002818522 0.001938438 -0.002386032 0.001111309 -0.000251156 -0.006406193 -0.005188221 -0.007989924 0.011216641 -0.001565975 0.004395485 -0.003294687 -0.004895163 0.013385164 0.001574073 -0.000777773 -0.000206806 0.002978822 0.001262784 -0.006683080 0.005718439 -0.006840746 -0.005914019 -0.000983279 0.007440579 -0.002866027 -0.001347823 0.001331961 -0.002498281 -0.000214322 0.001409162 0.000452585 0.002049844 -0.000395340 0.001037779 0.007042036 -0.002666778 0.000178474 0.001815323 -0.001019710 -0.000937649 0.000334746 0.002119931 -0.002414151 0.001475652 -0.002511647 -0.000531329 0.003646137 -0.006404035 0.003152993 0.000505765 -0.005228724 -0.001778232 -0.000455241 0.002422992 -0.004597414 -0.001105405 -0.000375604 0.001944472 0.068371737 0.019046649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1173.96508329078 -1173.96512222277 -0.000038931993 -1173.96512115807 0.000001064698 -1173.96512257055 -0.000001412476 -1173.96512262896 -0.000000058412 -1173.96512264413 -0.000000015170 -1173.96512264624 -0.000000002113 -1173.96512264637 -0.000000000124 -1173.96512264644 -0.000000000076 -1173.96512264648 -0.000000000037 -1173.96512265 10 1.168799197267e+03 -6.767233249023e+03 2.413409171529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826214 -18.784818 -18.773979 -18.765553 -18.760438 -18.755460 -14.088913 -14.088498 -14.085964 -14.050410 -10.062256 -10.053063 -10.043867 -10.033799 -10.022573 -9.998384 -9.996547 -9.972825 -9.959776 -9.946923 -9.944779 -9.942454 -9.907459 -1.030199 -1.009449 -0.985826 -0.978003 -0.953519 -0.943266 -0.927354 -0.906648 -0.888715 -0.876510 -0.766057 -0.742423 -0.713792 -0.690407 -0.675082 -0.649058 -0.636358 -0.621015 -0.610300 -0.589931 -0.564722 -0.542938 -0.520393 -0.514956 -0.500219 -0.474123 -0.460687 -0.457193 -0.456529 -0.444930 -0.434627 -0.428888 -0.427287 -0.423379 -0.410890 -0.400003 -0.399244 -0.393187 -0.389069 -0.378518 -0.375605 -0.369951 -0.369231 -0.365843 -0.364494 -0.362908 -0.355818 -0.350544 -0.336297 -0.315389 -0.310933 -0.286691 -0.279662 -0.278614 -0.273601 -0.261548 -0.256772 -0.248148 -0.241285 -0.227293 -0.220395 -0.211007 -0.134564 -0.076509 -0.069111 -0.055593 -0.005488 0.034100 0.041365 0.054004 0.061990 0.066586 0.073474 0.074684 0.081916 0.091372 0.097327 0.103910 0.113778 0.122257 0.127648 0.130255 0.135424 0.142519 0.146534 0.150963 0.154030 0.155498 0.159492 0.161201 0.164769 0.168449 0.171346 0.176812 0.182698 0.186554 0.190250 0.197121 0.199280 0.207850 0.219678 0.225610 0.232175 0.233747 0.241308 0.245391 0.250644 0.254598 0.262726 0.270734 0.275662 0.286559 0.289531 0.294366 0.298435 0.303371 0.306671 0.322318 0.325665 0.328912 0.331924 0.339119 0.347093 0.353274 0.358975 0.364786 0.374320 0.380004 0.381264 0.400696 0.412118 0.417754 0.429791 0.437394 0.444857 0.449030 0.458892 0.462129 0.471655 0.474519 0.484214 0.493781 0.512961 0.518343 0.536618 0.542403 0.556188 0.564259 0.581241 0.606975 0.616566 0.643696 0.658307 0.660548 0.692388 0.694754 0.718077 0.739162 0.749395 0.759256 0.763837 0.774066 0.786342 0.789870 0.798468 0.802874 0.809136 0.820425 0.829149 0.835013 0.848805 0.858352 0.865669 0.877569 0.881363 0.895058 0.907095 0.917123 0.931297 0.946531 0.955038 0.967960 0.975708 0.996884 1.020999 1.037713 1.046767 1.054180 1.063553 1.065351 1.070807 1.080330 1.086947 1.095445 1.101195 1.114733 1.121433 1.146942 1.159759 1.167260 1.201175 1.242205 1.249642 1.279799 1.293104 1.387341 1.413787 1.429630 1.447403 1.531924 1.655064 1.670452 1.691100 1.697452 1.713069 1.751432 22.283640 22.360815 22.391466 22.463668 22.474061 22.535701 22.541891 22.545776 22.559222 22.589256 22.601260 22.662218 22.669966 31.445341 31.463792 31.483303 31.539403 41.494062 41.506535 41.529015 41.530930 41.534377 41.557905 29.115367 29.116965 29.117546 29.117351 29.117314 29.118393 22.043622 22.044865 22.045156 22.044289 15.958501 15.956178 15.955380 15.956175 15.954071 15.952019 15.954258 15.959556 15.959565 15.953833 15.956906 15.956886 15.956797 2.481965 2.172925 2.348032 2.461003 2.762401 2.186804 2.571670 2.247593 2.257239 2.061258 1.788147 1.688532 1.560505 1.656104 1.726261 1.748097 1.792319 1.657900 1.753349 1.602235 1.549493 1.584810 1.777345 1.739426 1.594945 1.136342 1.464956 1.625112 1.581623 1.646661 1.403207 1.593955 1.632945 1.197905 1.694760 1.534681 1.957821 2.111306 1.582706 2.139866 1.411969 1.329369 1.410143 1.515805 1.442903 1.547243 1.477381 1.510816 1.472685 1.700617 1.866053 2.092834 2.043367 2.172751 2.105463 2.357343 2.068299 2.444192 2.456520 2.290258 2.265077 2.033314 1.901599 2.120727 2.326602 2.234037 2.284918 2.213715 1.812781 1.758687 1.589184 2.242594 1.632093 1.789721 1.484391 1.356766 1.664311 1.417653 1.725182 1.802187 1.431984 1.898346 1.970192 1.599418 1.567048 1.246044 1.877522 0.967131 1.375290 1.013130 1.447887 1.557658 1.568760 1.564551 1.421601 1.471127 1.964393 1.532517 2.420022 2.280095 1.354233 1.571492 1.800983 1.798280 1.492947 1.588329 1.629321 1.405401 1.730324 1.766889 1.640641 1.814657 1.610626 1.596819 2.325257 1.861114 1.824469 2.508892 1.816550 1.921114 1.997864 1.960294 2.564547 2.147868 1.887808 1.714919 2.228919 1.872114 2.042931 1.888519 1.945136 2.808691 2.149643 2.240606 2.520503 2.550856 2.652426 2.387024 2.026958 2.676135 2.102560 2.118138 2.331457 2.684520 2.120943 2.882325 2.828357 2.440459 2.086996 2.248556 2.293044 2.335575 2.361915 2.456422 2.515361 2.574489 2.451739 2.519392 2.627620 2.615950 2.655540 2.566242 2.611559 2.817588 2.561293 2.700257 2.955087 2.680801 2.671025 2.614733 2.675532 2.743167 2.915111 2.961814 2.761198 2.784288 2.759544 2.846715 2.832573 2.765092 2.824764 2.901527 2.739499 2.873827 2.832929 2.739953 2.760447 2.693704 2.616856 2.622486 2.734581 2.599486 2.714403 2.846999 2.823822 2.736446 2.864379 2.795813 2.765881 2.817880 2.920064 3.014611 3.145265 2.856716 2.943428 3.453658 3.777209 3.974187 3.714838 4.300636 5.130435 5.019555 5.094034 5.208124 5.242375 5.205914 57.406621 57.412841 57.398606 57.403707 57.406218 57.394025 57.396394 57.393365 57.397604 57.394078 57.382108 57.396687 57.391380 80.074288 80.073525 80.071037 80.068558 105.849786 105.848664 105.842892 105.843071 105.842585 105.842031 1.168799197267D+03 PT4023S 2018-02-27T07:24:16.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.244620 -0.425150 -0.204728 -0.223259 -0.217790 -0.226704 -0.224531 -0.400668 -0.218899 0.031979 -0.332408 0.071668 0.152378 0.139635 0.063214 0.152238 -0.397805 0.203549 0.256131 -0.613070 -0.602736 -0.262242 -0.685636 0.273511 0.367778 0.207469 0.269674 0.270699 0.256485 0.244552 0.254999 0.271032 0.255947 0.368810 0.226872 0.224837 0.227314 0.231493 0.257983 0.00000 -18.75546 -14.08891 -14.08850 -14.08596 -14.05041 -10.06226 -10.05306 -10.04387 -10.03380 -10.02257 -9.99838 -9.99655 -9.97282 -9.95978 -9.94692 -9.94478 -9.94245 -9.90746 -1.03020 -1.00945 -0.98583 -0.97800 -0.95352 -0.94327 -0.92735 -0.90665 -0.88872 -0.87651 -0.76606 -0.74242 -0.71379 -0.69041 -0.67508 -0.64906 -0.63636 -0.62102 -0.61030 -0.58993 -0.56472 -0.54294 -0.52039 -0.51496 -0.50022 -0.47412 -0.46069 -0.45719 -0.45653 -0.44493 -0.43463 -0.42889 -0.42729 -0.42338 -0.41089 -0.40000 -0.39924 -0.39319 -0.38907 -0.37852 -0.37560 -0.36995 -0.36923 -0.36584 -0.36449 -0.36291 -0.35582 -0.35054 -0.33630 -0.31539 -0.31093 -0.28669 -0.27966 -0.27861 -0.27360 -0.26155 -0.25677 -0.24815 -0.24129 -0.22729 -0.22040 -0.21101 -0.13456 -0.07651 -0.06911 -0.05559 -0.00549 0.03410 0.04136 0.05400 0.06199 0.06659 0.07347 0.07468 0.08192 0.09137 0.09733 0.10391 0.11378 0.12226 0.12765 0.13025 0.13542 0.14252 0.14653 0.15096 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5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13242 0.85924 0.95360 0.89669 1.23058 1.06419 1.11881 0.45054 0.25659 0.28792 1.13233 0.85950 0.94541 0.90389 1.28042 1.07103 1.09204 0.48669 0.27983 0.37572 1.13252 0.85916 0.97361 0.86502 1.23290 1.09012 1.05078 0.38650 0.28189 0.36432 1.13254 0.85916 0.97357 0.87002 1.23955 1.07868 1.05194 0.39117 0.29430 0.37322 1.13252 0.85918 0.97343 0.86017 1.22953 1.08900 1.06245 0.37629 0.29556 0.37494 1.13251 0.85918 0.97149 0.86561 1.04682 1.21313 1.12173 0.36544 0.38172 0.31094 1.15916 0.83104 0.82148 0.72848 0.96393 1.00129 1.12796 0.05622 0.15231 0.36425 1.15917 0.83102 0.83035 0.76323 0.99684 1.02023 1.09620 0.08991 0.19908 0.39010 1.15925 0.83098 0.82867 0.71526 0.97675 0.98709 1.10809 0.12567 0.09786 0.37027 1.15970 0.83026 0.88339 0.76066 0.97262 1.08604 0.88223 -0.05358 0.18820 0.26048 1.17422 0.81391 0.72098 0.69030 0.86447 0.87504 0.93143 0.08034 0.06208 0.13859 1.17446 0.81389 0.77520 0.41925 0.91924 0.85617 0.76178 -0.12380 0.10739 0.19239 1.17422 0.81414 0.76345 0.25930 0.87686 0.87485 0.85457 -0.00132 0.06556 0.16926 1.17420 0.81402 0.75650 0.33651 0.90985 0.86103 0.86264 -0.08017 0.03677 0.17208 1.17445 0.81406 0.78511 0.20592 0.83290 0.88675 0.79695 0.16858 0.13051 0.16405 1.17443 0.81396 0.78463 0.21350 0.90438 0.83157 0.78592 0.11683 0.07405 0.15437 1.17442 0.81420 0.74150 0.63869 0.93948 0.90486 0.73273 0.20463 0.15810 0.06099 1.17441 0.81437 0.78564 0.15994 0.84760 0.84951 0.81293 0.11914 0.08533 0.14795 1.17465 0.81378 0.80524 0.26558 0.74947 0.88229 0.79347 0.14648 0.05785 0.03878 1.17424 0.81433 0.73667 0.70982 0.92923 0.82111 0.94239 0.14469 0.13277 0.20293 1.17424 0.81433 0.73646 0.70663 0.72578 0.99331 0.97359 0.06369 0.19275 0.21424 1.17445 0.81418 0.75210 0.61055 0.90033 0.68793 0.98234 0.09010 0.08094 0.17123 1.17422 0.81441 0.72772 0.67626 0.85434 0.92936 0.93669 0.10725 0.21726 0.22440 0.49989 0.21397 0.47290 0.15316 0.51292 0.27529 0.51449 0.22907 0.50345 0.22421 0.50784 0.23194 0.50931 0.24550 0.50748 0.23571 0.50399 0.22599 0.50731 0.23427 0.47164 0.15805 0.51030 0.25399 0.51553 0.25544 0.50647 0.27099 0.50815 0.26011 0.50831 0.24225 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 O O O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.250601 -0.426869 -0.236821 -0.264138 -0.253055 -0.268565 -0.206126 -0.376133 -0.199909 0.030005 -0.351364 0.104020 0.149127 0.156581 0.040723 0.146361 -0.369609 0.203160 0.272398 -0.608166 -0.595023 -0.264149 -0.661900 0.286147 0.373936 0.211785 0.256432 0.272341 0.260220 0.245196 0.256813 0.270014 0.258422 0.370304 0.235705 0.229025 0.222538 0.231735 0.249440 0.00000 5.09138217e-01 -1.43850584e+00 -8.68038008e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2941 -3.6563 -2.2063 4.4622 -127.8550 -141.5372 -139.9276 -9.5088 -7.9887 8.8932 8.5849 -5.0973 -3.4877 -9.5088 -7.9887 8.8932 70.9829 -29.7233 -2.8643 64.7542 -4.7821 -31.7786 7.3430 -17.6899 -1.8191 -0.1468 -6841.0005 -2425.0851 -1066.8236 187.2756 242.9877 55.2879 144.9028 349.5951 14.8276 -1738.5683 -1406.5300 -575.9069 184.5573 123.1408 -8.4521 0 -1173.9651226 5.313E-9 1.087E-4 6.3826858,-3.7896842,-2.5930015,-7.0695898,-5.9393735,6.6118906 C01 [X(C13H16N4O6)] 0.5091382 -1.4385058 -0.868038 @ -0.000061322 -0.000054607 -0.000064232 -0.000080558 0.000106374 -0.000020882 0.000066743 0.000211393 0.000137816 -0.000075750 0.000111591 -0.000058552 -0.000079754 -0.000255571 -0.000160463 0.000079401 -0.000115221 0.000133338 -0.000030134 -0.000060197 -0.000121983 0.000109861 0.000064683 0.000070071 -0.000041861 -0.000060354 -0.000127851 -0.000019218 -0.000049760 -0.000054382 -0.000061425 -0.000099079 -0.000062022 0.000086530 0.000151476 0.000263907 0.000049530 -0.000090465 0.000023823 -0.000088153 0.000124969 -0.000024910 -0.000152501 -0.000402219 -0.000400175 0.000088900 -0.000165173 0.000087689 0.000055180 -0.000054981 0.000054384 0.000144899 0.000444584 0.000460020 -0.000061918 0.000147084 -0.000058486 -0.000024140 -0.000035950 -0.000043439 -0.000020996 0.000034526 -0.000010252 0.000006266 0.000019799 0.000041890 0.000111245 0.000036932 -0.000010076 0.000014505 0.000028599 -0.000005842 -0.000024328 0.000005689 0.000006822 -0.000007203 -0.000022607 0.000017583 -0.000028246 -0.000008085 0.000070536 -0.000002462 0.000021004 0.000003018 0.000008272 0.000004887 0.000016564 0.000021327 0.000009020 -0.000004747 -0.000011709 -0.000000007 -0.000009503 0.000014693 -0.000000706 -0.000012346 0.000028706 -0.000024748 0.000003817 0.000066488 0.000028203 -0.000087970 -0.000005841 0.000004996 -0.000010239 -0.000012825 0.000007272 -0.000025051 -0.000008649 -0.000014832 -0.000002648 -0.000014777 -0.000033079 0.000010355 -0.000038774 -0.000015440 -0.000025581 308.1622999999998 AuxInfo=1/0/N:23,20,21,22,17,11,12,14,13,15,16,19,18,10,8,7,9,2,3,4,6,5,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1,21.1,22.1/rA:39OOO1O1O1O1NNNN2CC3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s7s10;s8s13;s3s8s12;s4s9s14;s2s11;s5s7s9;s1s6s11;s7;s9;s1;s22;s11;s8;s17;s17;s20;s20;s20;s21;s21;s21;s2;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000264162 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H16N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.1622999999998 0 1 AuxInfo=1/0/N:23,20,21,22,17,11,12,14,13,15,16,19,18,10,8,7,9,2,3,4,6,5,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1,21.1,22.1/rA:39OOO1O1O1O1NNNN2CC3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s7s10;s8s13;s3s8s12;s4s9s14;s2s11;s5s7s9;s1s6s11;s7;s9;s1;s22;s11;s8;s17;s17;s20;s20;s20;s21;s21;s21;s2;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12147.inp" -scrdir="/scratch/" chk=000264162-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 000264162 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000464 0.000113 0.094177 0.027692 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.271536e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2011.0597092667 262 616 262 85 85 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 0 308.1622999999998 AuxInfo=1/0/N:23,20,21,22,17,11,12,14,13,15,16,19,18,10,8,7,9,2,3,4,6,5,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1,21.1,22.1/rA:39OOO1O1O1O1NNNN2CC3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s7s10;s8s13;s3s8s12;s4s9s14;s2s11;s5s7s9;s1s6s11;s7;s9;s1;s22;s11;s8;s17;s17;s20;s20;s20;s21;s21;s21;s2;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.354267 0.000000 4.681215 4.388928 0.000000 7.595362 7.174627 4.999967 0.000000 7.421175 7.283665 7.615077 4.707565 0.000000 2.327448 2.811104 5.351585 8.203214 7.473436 0.000000 5.244463 5.153166 5.509069 4.149628 2.349101 5.317670 0.000000 5.189421 4.850132 2.351580 2.812209 5.487727 5.806084 3.677141 0.000000 7.134381 6.841292 6.008873 2.368209 2.339369 7.488349 2.411351 3.683644 0.000000 3.289632 3.318152 3.659717 4.826398 4.740228 3.418687 2.391216 2.794553 4.169281 0.000000 2.399562 2.515279 2.885099 6.488292 7.197802 2.475374 4.848953 3.780973 6.442794 2.459403 0.000000 3.062309 3.018002 2.446929 5.016465 5.926090 3.412309 3.605192 2.414552 4.968189 1.332889 1.507860 0.000000 4.505033 4.360535 4.109089 3.665394 3.619025 4.757381 1.400048 2.394714 2.784639 1.385052 3.729280 2.337959 0.000000 5.338094 5.042204 3.622712 2.398063 4.102637 5.812999 2.419809 1.385200 2.409756 2.429059 4.265454 2.759181 1.395296 0.000000 4.221846 3.953492 1.268029 4.218945 6.365870 4.818915 4.241085 1.407460 4.871925 2.501928 2.542707 1.494606 2.841082 2.462247 0.000000 6.695926 6.343273 4.798915 1.270504 3.658326 7.192898 2.879139 2.448351 1.414689 3.778849 5.727135 4.221205 2.505303 1.462049 3.773224 0.000000 3.745017 1.451495 3.370577 7.093132 7.869997 2.854745 5.587834 4.454410 7.120179 3.366072 1.572241 2.530013 4.524061 4.990766 3.256610 6.392815 0.000000 6.568804 6.391006 6.370343 3.690597 1.260596 6.729946 1.413311 4.227217 1.426451 3.703025 6.145643 4.795951 2.459108 2.842217 5.129577 2.528059 6.844244 0.000000 1.380411 3.004529 4.326679 7.417293 7.244403 1.258531 4.971463 4.900919 6.947793 2.803442 1.526803 2.509816 4.175692 5.066287 3.840134 6.490695 2.540951 6.363083 0.000000 5.014920 5.092396 6.373233 5.631185 2.812730 4.764392 1.481630 4.886366 3.771914 2.791794 5.023269 4.124088 2.492090 3.773603 5.138928 4.360703 5.719814 2.487295 4.719351 0.000000 8.571886 8.241151 7.284916 2.836773 2.731320 8.946636 3.747021 4.933507 1.481989 5.649909 7.914352 6.430653 4.265851 3.784537 6.219091 2.489651 8.557999 2.464031 8.424212 4.951199 0.000000 1.501882 5.362803 6.176355 8.716842 7.858375 2.775948 5.901214 6.509947 7.959512 4.342050 3.802322 4.422630 5.465042 6.462401 5.657201 7.730883 4.979421 7.198151 2.458387 5.345496 9.344626 0.000000 2.492075 6.003664 6.951917 10.053254 9.364849 3.350313 7.369660 7.678762 9.427991 5.638963 4.541536 5.498881 6.854710 7.794048 6.658442 9.118731 5.490732 8.693464 3.237033 6.787908 10.832461 1.530004 0.000000 2.560625 3.430970 2.525104 6.767839 7.974457 3.251026 5.639968 3.980522 7.020045 3.279287 1.106109 2.123509 4.425692 4.724627 2.620104 6.157800 2.172563 6.870361 2.166892 5.932266 8.463208 4.022277 4.558170 0.000000 6.083365 5.679962 2.605813 2.439251 6.035138 6.779874 4.484043 1.029873 3.970329 3.823652 4.636498 3.371283 3.311275 2.067911 2.111612 2.579037 5.214413 4.795323 5.841286 5.788960 5.002324 7.427815 8.557083 4.685424 0.000000 3.917021 2.129106 4.062052 8.150233 8.881798 2.925437 6.587455 5.452494 8.200164 4.319897 2.182345 3.466712 5.554535 6.050235 4.167862 7.468936 1.110376 7.883401 2.775807 6.594154 9.647405 5.019403 5.213669 2.449865 6.173637 0.000000 4.561103 2.058821 2.804138 6.694347 8.076650 3.934698 5.849705 4.092334 7.044097 3.737710 2.196563 2.734443 4.671142 4.837452 2.932812 6.162128 1.100537 6.978155 3.488462 6.223400 8.424851 5.903904 6.442739 2.501576 4.689554 1.798674 0.000000 6.025343 6.039720 7.389036 6.048503 2.283220 5.728811 2.090943 5.740591 3.909533 3.867057 6.119244 5.198664 3.374604 4.509849 6.137661 4.801381 6.764792 2.489857 5.772221 1.099075 4.825343 6.212585 7.650449 7.030827 6.572572 7.637042 7.251633 0.000000 4.916188 4.269541 6.272963 6.088670 3.605166 4.171490 2.125928 5.039861 4.411376 2.709842 4.658173 3.958328 2.764755 4.084364 5.097740 4.843003 5.097162 3.231514 4.341820 1.101111 5.635683 5.293420 6.621613 5.674087 5.984821 5.937880 5.652970 1.809726 0.000000 4.308742 5.288611 6.382552 6.107781 3.531367 4.373169 2.130279 5.111445 4.393656 2.808000 4.810495 4.069959 2.822699 4.133897 5.198945 4.859867 5.730742 3.193254 4.264058 1.102187 5.598963 4.454550 5.929577 5.635330 6.049789 6.503353 6.347969 1.804856 1.788966 0.000000 8.784252 8.911107 7.919934 3.593616 2.699698 9.315911 4.067900 5.588752 2.126412 6.095597 8.414969 6.951940 4.743448 4.408134 6.831707 3.214899 9.199278 2.742224 8.783983 5.119399 1.101840 9.424426 10.937566 8.941450 5.698626 10.263241 9.152035 4.868348 5.954627 5.630799 0.000000 9.013389 8.623378 7.176911 2.307910 3.808631 9.492274 4.504319 4.863907 2.093985 6.107287 8.202847 6.697246 4.739123 3.945346 6.237428 2.495164 8.820573 3.370988 8.873258 5.828038 1.099423 9.900497 11.355734 8.647430 4.704003 9.912511 8.560860 5.818950 6.462553 6.439565 1.810301 0.000000 9.149593 8.402143 7.911177 3.595123 2.694796 9.269876 4.063091 5.587504 2.125969 6.094105 8.393221 6.947234 4.741138 4.406465 6.825404 3.214606 8.885511 2.739338 8.875841 5.107879 1.101846 9.890550 11.375839 9.037424 5.697742 9.984193 8.757323 4.831404 5.678728 5.905401 1.786389 1.810043 0.000000 3.963447 0.997052 5.032050 7.700439 7.273475 2.042919 5.167233 5.403317 7.114650 3.390978 2.664370 3.319853 4.544840 5.445126 4.508720 6.760688 1.982961 6.481706 2.599052 4.832085 8.531645 4.746851 5.352847 3.644340 6.311500 2.377549 2.873773 5.757964 3.961827 4.906927 9.110699 9.015165 8.687526 0.000000 2.124528 5.121876 6.605230 8.767851 7.375396 2.458453 5.524901 6.692581 7.752094 4.208714 4.042007 4.557959 5.297913 6.458756 5.936869 7.685234 5.045562 6.833509 2.577045 4.732622 9.120287 1.103908 2.191707 4.526236 7.670092 5.159378 6.036645 5.525073 4.593037 3.863582 9.200334 9.772165 9.562741 4.378784 0.000000 2.056193 6.191492 6.442127 8.590706 7.713042 3.761740 5.907845 6.584044 7.818022 4.613328 4.420211 4.774991 5.545603 6.473112 5.880802 7.633439 5.764169 7.092319 3.267858 5.430531 9.134208 1.101225 2.197987 4.538129 7.453733 5.903404 6.600593 6.228173 5.598074 4.435981 9.100851 9.682316 9.758063 5.642584 1.811574 0.000000 3.445967 6.918616 8.011518 10.872109 9.829184 4.163193 7.984419 8.613025 10.093913 6.466343 5.586610 6.465499 7.618697 8.625392 7.662255 9.895836 6.519460 9.269105 4.212461 7.265441 11.457515 2.166848 1.105666 5.649298 9.505186 6.238992 7.499972 8.026483 7.144968 6.339786 11.481611 12.039520 11.987043 6.189711 2.555777 2.538454 0.000000 2.724394 6.443956 6.767612 10.156844 9.919537 4.025393 7.867140 7.718198 9.762655 6.013083 4.679311 5.671155 7.210006 7.993310 6.642399 9.323673 5.697516 9.162929 3.632903 7.458947 11.163953 2.183395 1.103499 4.429906 8.515375 5.361127 6.540772 8.368207 7.353122 6.601247 11.273334 11.599307 11.784459 5.922370 3.108327 2.550645 1.789017 0.000000 2.802226 5.472540 6.965292 10.323061 9.653926 2.888151 7.587828 7.837553 9.715640 5.728767 4.370862 5.522233 7.035073 7.999501 6.726754 9.379287 5.025778 8.964917 3.069303 6.964911 11.155312 2.182343 1.102775 4.468523 8.732926 4.595287 6.027020 7.851043 6.624382 6.222934 11.350592 11.680658 11.626439 4.778971 2.516198 3.111422 1.787883 1.796625 0.000000 C13H16N4O6 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 0 308.1622999999998 AuxInfo=1/0/N:23,20,21,22,17,11,12,14,13,15,16,19,18,10,8,7,9,2,3,4,6,5,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1,21.1,22.1/rA:39OOO1O1O1O1NNNN2CC3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s7s10;s8s13;s3s8s12;s4s9s14;s2s11;s5s7s9;s1s6s11;s7;s9;s1;s22;s11;s8;s17;s17;s20;s20;s20;s21;s21;s21;s2;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4132584 0.1559441 0.1328771 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= 14535 NPrTT= 75222 LenC2= 12386 LenP2D= 38885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.58D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 252 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1173.38594518374 -1173.35201212254 0.033933061207 -1173.50581934255 -0.153807220019 -1170.39953832719 3.106281015366 -1173.72308244251 -3.323544115322 -1173.68925477223 0.033827670279 -1173.86528821945 -0.176033447222 -1173.95616369091 -0.090875471454 -1173.96241705661 -0.006253365702 -1173.96481061354 -0.002393556933 -1173.96506277353 -0.000252159987 -1173.96509484490 -0.000032071373 -1173.96509717585 -0.000002330951 -1173.96514247144 -0.000045295592 -1173.96513966169 0.000002809757 -1173.96514317348 -0.000003511792 -1173.96514311831 0.000000055175 -1173.96514320309 -0.000000084781 -1173.96514321623 -0.000000013147 -1173.96514321748 -0.000000001246 -1173.96514321755 -0.000000000065 -1173.96514321754 0.000000000003 -1173.96514322 22 1.168799142228e+03 -6.767232764345e+03 2.413408769633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629095. 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= 34453 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= 1.50D-14 1.00D-09 XBig12= 8.67D+02 2.41D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 4.11D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.13D+00 8.27D-02. 117 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 6.71D-04 1.57D-03. 88 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.46D-07 4.10D-05. 18 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.85D-11 3.58D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.72D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 576 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.600 18.488 207.578 10.715 -14.832 132.723 510.858 48.233 456.570 38.927 -75.907 250.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3966.700S 2018-02-27T07:40:57.000+01:00 -18.82623 -18.78483 -18.77398 -18.76555 -18.76044 -18.75546 -14.08892 -14.08851 -14.08596 -14.05041 -10.06225 -10.05308 -10.04387 -10.03380 -10.02258 -9.99839 -9.99654 -9.97283 -9.95978 -9.94692 -9.94478 -9.94245 -9.90746 -1.03021 -1.00945 -0.98582 -0.97800 -0.95353 -0.94327 -0.92736 -0.90665 -0.88871 -0.87651 -0.76606 -0.74243 -0.71380 -0.69041 -0.67508 -0.64906 -0.63636 -0.62102 -0.61030 -0.58993 -0.56472 -0.54294 -0.52039 -0.51496 -0.50022 -0.47413 -0.46069 -0.45719 -0.45653 -0.44494 -0.43463 -0.42889 -0.42729 -0.42338 -0.41090 -0.40001 -0.39924 -0.39318 -0.38907 -0.37852 -0.37561 -0.36995 -0.36923 -0.36584 -0.36449 -0.36291 -0.35582 -0.35055 -0.33630 -0.31539 -0.31094 -0.28669 -0.27966 -0.27862 -0.27361 -0.26155 -0.25677 -0.24816 -0.24128 -0.22729 -0.22040 -0.21101 -0.13456 -0.07651 -0.06912 -0.05559 -0.00548 0.03409 0.04136 0.05399 0.06198 0.06658 0.07347 0.07467 0.08189 0.09135 0.09731 0.10388 0.11377 0.12224 0.12765 0.13025 0.13542 0.14252 0.14652 0.15096 0.15403 0.15551 0.15948 0.16118 0.16476 0.16844 0.17134 0.17679 0.18270 0.18654 0.19023 0.19712 0.19928 0.20783 0.21965 0.22558 0.23215 0.23374 0.24129 0.24536 0.25059 0.25456 0.26271 0.27073 0.27563 0.28655 0.28954 0.29433 0.29841 0.30334 0.30663 0.32233 0.32567 0.32885 0.33192 0.33908 0.34708 0.35326 0.35897 0.36478 0.37429 0.38001 0.38119 0.40070 0.41205 0.41773 0.42976 0.43737 0.44481 0.44902 0.45888 0.46208 0.47164 0.47450 0.48416 0.49375 0.51295 0.51835 0.53662 0.54240 0.55618 0.56423 0.58122 0.60695 0.61654 0.64373 0.65828 0.66055 0.69241 0.69477 0.71810 0.73913 0.74942 0.75924 0.76384 0.77406 0.78635 0.78991 0.79852 0.80289 0.80912 0.82041 0.82917 0.83500 0.84879 0.85836 0.86567 0.87755 0.88134 0.89505 0.90703 0.91713 0.93128 0.94654 0.95502 0.96796 0.97574 0.99686 1.02100 1.03768 1.04676 1.05417 1.06354 1.06535 1.07082 1.08034 1.08696 1.09544 1.10119 1.11473 1.12142 1.14695 1.15977 1.16722 1.20115 1.24218 1.24965 1.27979 1.29311 1.38732 1.41377 1.42958 1.44740 1.53185 1.65506 1.67045 1.69110 1.69745 1.71304 1.75142 22.28364 22.36081 22.39147 22.46366 22.47405 22.53570 22.54189 22.54577 22.55922 22.58926 22.60126 22.66222 22.66997 31.44534 31.46379 31.48330 31.53940 41.49405 41.50653 41.52901 41.53093 41.53438 41.55791 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 O O O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.250512 -0.426929 -0.236797 -0.264090 -0.253080 -0.268471 -0.206171 -0.376028 -0.199799 0.030068 -0.351192 0.104206 0.148845 0.156500 0.040596 0.146189 -0.369550 0.203277 0.272085 -0.608041 -0.595031 -0.264331 -0.661819 0.286100 0.373915 0.211784 0.256418 0.272314 0.260219 0.245184 0.256802 0.270051 0.258427 0.370313 0.235768 0.229086 0.222531 0.231720 0.249444 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O N N N N C C C C C C C C C C C C C -0.250512 -0.056616 -0.236797 -0.264090 -0.253080 -0.268471 -0.206171 -0.002113 -0.199799 0.030068 -0.065092 0.104206 0.148845 0.156500 0.040596 0.146189 0.098651 0.203277 0.272085 0.169677 0.190249 0.200523 0.041875 0.00000 7.33688440e-01 -1.30004769e+00 -9.24628668e-01 2.74600106e+02 1.84877987e+01 2.07577693e+02 1.07154976e+01 -1.48315792e+01 1.32722959e+02 -3.6813 -1.6397 -0.0010 -0.0006 -0.0005 2.1595 21.7889 26.5825 46.7919 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 21.6863 26.5592 46.7806 53.5798 73.8423 75.4086 91.8175 97.5503 100.3735 108.2374 118.8310 130.7655 137.5015 187.4146 201.2899 208.6675 228.5134 255.0308 268.5290 292.7926 307.1551 331.7871 341.3199 342.8063 389.5539 392.3557 395.7482 406.6148 420.3553 450.2476 478.9833 508.8705 517.7544 592.8488 611.8308 631.4748 649.7193 659.0942 673.0763 703.5465 706.3748 742.9082 768.3109 778.8605 786.0802 811.5648 822.6322 848.2537 853.2894 924.3365 957.5820 974.3252 998.0650 1006.4915 1026.1194 1052.0676 1097.4339 1108.1605 1110.5418 1128.7215 1130.8111 1131.5468 1158.7245 1163.0405 1197.4943 1216.0555 1231.8825 1243.3275 1246.8617 1277.2444 1301.8326 1335.9018 1339.9280 1357.2077 1365.9807 1373.5484 1386.5497 1393.8526 1425.4496 1437.2232 1457.9752 1464.2459 1464.4888 1470.7267 1472.6305 1475.7533 1478.2475 1484.9495 1502.1375 1514.5168 1565.7711 1602.7774 1613.7777 1627.0822 1633.3957 2968.7695 2995.0238 3017.3166 3017.8098 3030.1130 3033.7526 3090.5462 3096.8198 3102.8836 3111.1247 3111.4654 3123.4358 3144.9463 3146.7168 3459.8745 3461.7802 5.0215 4.5148 3.4894 4.9595 5.3099 6.7227 6.1384 1.0566 1.1115 4.2837 3.8316 4.9400 6.1814 3.0171 3.5005 2.4124 2.3440 5.4681 3.5081 3.8168 3.0022 5.3925 5.0611 4.6149 7.3721 7.5703 5.8273 9.1576 5.0963 4.5025 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