Gaussian 09 GINC-KIMIK2020 CBGUSER 000266164 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.17389999999995 0 1 AuxInfo=1/0/N:12,10,8,6,17,15,16,5,13,14,7,9,11,4,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.2/rA:39NN2CCCCC3CCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s2s4;s5;s1;s6;s9;s8;s11;s11;s13;s14;s15s16;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13992.inp" -scrdir="/scratch/" chk=000266164.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 000266164 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 2 3 9 7 4 5 18 6 7 19 8 20 21 10 22 23 24 12 25 26 11 27 28 29 30 31 13 14 32 33 34 15 35 16 36 17 37 17 38 39 1.3894 1.5301 1.4977 1.3059 1.5651 1.5338 1.1138 1.5325 1.5249 1.1149 1.5337 1.111 1.1076 1.5262 1.1084 1.109 1.0801 1.527 1.1077 1.1078 1.5091 1.1123 1.1197 1.0962 1.0962 1.0964 1.4018 1.4038 1.0961 1.0965 1.0955 1.3986 1.0876 1.3962 1.0911 1.3977 1.0885 1.3996 1.0887 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 3 1 1 1 1 4 4 5 3 3 3 6 6 7 3 3 3 8 8 20 4 4 4 10 10 22 2 2 4 5 5 5 12 12 25 1 1 1 11 11 27 6 6 6 29 29 30 9 9 13 8 8 8 32 32 33 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 9 9 7 4 5 18 5 18 18 6 7 19 7 19 19 8 20 21 20 21 21 10 22 23 22 23 23 4 24 24 12 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 13 14 14 32 33 34 33 34 34 15 35 35 16 36 36 17 37 37 17 38 38 16 39 39 109.6486 112.1896 115.8814 111.1137 103.1897 108.0606 110.96 113.2813 111.3039 109.8379 113.0495 101.558 110.1365 112.6874 109.7425 109.3951 111.781 109.2458 110.2258 109.9132 110.6311 104.8072 112.2643 109.9851 109.2486 109.7311 109.4949 105.9158 113.7195 124.2056 122.0694 111.4369 110.1419 109.9141 109.6672 109.6106 105.9198 109.5768 112.2582 108.0364 111.4998 109.2958 106.025 111.7143 111.8025 111.0875 107.3903 107.2476 107.3538 120.1716 120.0308 119.7871 111.6364 111.5483 111.2491 107.2494 107.4828 107.4443 119.936 120.3701 119.6939 120.021 119.4408 120.5345 120.2293 119.7869 119.9838 120.1634 119.8744 119.9622 119.8624 120.1044 120.0332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3 9 2 2 2 9 9 9 2 2 2 3 3 3 1 1 1 1 1 5 5 5 18 18 18 1 1 1 4 4 4 18 18 18 3 3 3 7 7 7 19 19 19 3 3 6 6 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 25 25 25 26 26 26 1 1 27 27 28 28 9 9 14 14 9 9 13 13 11 11 35 35 11 11 36 36 13 13 37 37 14 14 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 3 3 3 3 3 3 9 9 9 9 9 9 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 7 4 5 18 4 5 18 11 27 28 11 27 28 4 24 6 7 19 6 7 19 6 7 19 8 20 21 8 20 21 8 20 21 10 22 23 10 22 23 10 22 23 2 24 2 24 2 24 12 25 26 12 25 26 12 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 13 14 13 14 13 14 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 39 -9.0909 -139.3466 8.4065 128.6328 -110.8929 136.6465 -103.1273 17.347 -160.7352 74.8034 -41.7459 72.2859 -52.1756 -168.7249 5.794 -173.3606 -125.7794 -4.7914 111.0581 117.6379 -121.3741 -5.5246 -6.718 114.27 -129.8805 175.5948 53.7243 -60.9286 -70.7279 167.4016 52.7487 54.421 -67.4495 177.8976 -171.6653 65.8505 -50.0026 73.8857 -48.5985 -164.4516 -48.2849 -170.7691 73.3778 -0.169 179.0059 121.072 -59.753 -116.5618 62.6131 -179.4869 58.5662 -57.7685 -58.0011 -179.9479 63.7174 57.2657 -64.6811 178.9842 -61.1622 59.2221 179.127 61.4657 -178.15 -58.2451 177.3159 -62.2998 57.6051 -60.1147 59.8599 179.8183 62.1063 -177.9191 -57.9607 177.991 -62.0343 57.924 -122.2182 58.9616 2.6835 -176.1368 119.573 -59.2473 -178.5231 1.3815 0.3 -179.7954 178.691 -2.0064 -0.1339 179.1687 -0.2235 179.8088 179.8712 -0.0965 -0.11 179.9723 -179.4049 0.6775 -0.0204 179.9634 179.9473 -0.0689 0.1875 -179.7963 -179.895 0.1213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 234 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= 10731 NPrTT= 53724 LenC2= 9860 LenP2D= 31992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.72D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00232 0.00327 0.00338 0.00355 0.00408 0.00420 0.00608 0.00962 0.01429 0.01595 0.01986 0.02056 0.02084 0.02104 0.02107 0.02114 0.02120 0.02122 0.02123 0.03429 0.03475 0.03559 0.03988 0.04037 0.04480 0.04571 0.04719 0.04830 0.04864 0.05036 0.05484 0.05501 0.05542 0.05569 0.05892 0.06466 0.06674 0.08293 0.08409 0.08552 0.10212 0.12134 0.12275 0.12296 0.12408 0.13261 0.14021 0.15606 0.15954 0.15984 0.16000 0.16000 0.16000 0.16002 0.16003 0.16005 0.16013 0.16051 0.16140 0.18662 0.19544 0.21698 0.21938 0.21999 0.22023 0.22205 0.22386 0.23192 0.23497 0.24467 0.25415 0.27531 0.28841 0.29033 0.29206 0.29752 0.30175 0.30668 0.31661 0.31738 0.32109 0.32213 0.32432 0.32712 0.32767 0.32815 0.32832 0.32897 0.33068 0.33742 0.34085 0.34108 0.34110 0.34116 0.34267 0.34590 0.34789 0.34975 0.35016 0.35084 0.35319 0.36245 0.41653 0.41757 0.42015 0.45314 0.45813 0.45914 0.47587 0.61174 RFO step: Lambda=-4.13517061D-08. 1 2 0.00045764 0.00000015 0.00000011 0.00000009 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 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.67777 2.85604 2.78420 2.49122 2.96530 2.91861 2.11302 2.93330 2.88332 2.10186 2.92042 2.09181 2.09448 2.91757 2.09369 2.09375 2.06268 2.91780 2.09531 2.09735 2.88323 2.10809 2.08958 2.08857 2.09107 2.08832 2.67521 2.67982 2.09071 2.09050 2.08922 2.67400 2.07428 2.66704 2.07113 2.67047 2.07131 2.67618 2.07138 2.07106 1.93075 1.99038 2.09647 1.89961 1.79643 1.95873 1.89484 2.00170 1.90793 1.89999 1.99713 1.76867 1.90619 1.98640 1.88636 1.91593 1.98190 1.90530 1.89201 1.90267 1.92008 1.85776 1.97842 1.89882 1.89705 1.91807 1.90749 1.86017 1.99829 2.08627 2.19804 1.95879 1.91944 1.90913 1.90646 1.91072 1.85648 1.98899 1.93781 1.83889 1.90904 1.91688 1.86737 1.94580 1.93835 1.93850 1.87998 1.87794 1.88038 2.10480 2.10198 2.07562 1.93693 1.93674 1.94637 1.87641 1.88171 1.88291 2.10649 2.08587 2.09082 2.10417 2.07183 2.10710 2.09496 2.09292 2.09530 2.09804 2.09218 2.09297 2.08709 2.09783 2.09826 -0.18908 -2.61547 0.23937 2.40064 -1.78159 2.61620 -1.50571 0.59524 -2.51180 1.60636 -0.40927 1.41864 -0.74639 -2.76202 0.05032 -3.05669 -2.33578 -0.19060 1.83058 1.81483 -2.32317 -0.30199 -0.32422 1.82096 -2.44105 3.11356 0.98674 -1.03016 -1.12774 3.02862 1.01172 1.01559 -1.11122 -3.12812 -3.06055 1.08313 -0.93587 1.20020 -0.93930 -2.95831 -0.93285 -3.07235 1.19183 0.09776 -3.08100 2.25030 -0.92845 -1.91622 1.18821 -3.09445 1.06265 -0.97018 -0.96617 -3.09225 1.15810 1.06483 -1.06125 -3.09408 -1.06902 1.02766 3.11997 1.05978 -3.12672 -1.03441 3.09533 -1.09117 1.00114 -1.04606 1.03914 3.13883 1.08741 -3.11057 -1.01088 3.11376 -1.08422 1.01547 -2.36728 0.81736 -0.18684 2.99781 1.85764 -1.24090 -3.09479 0.04698 0.00439 -3.13702 3.09607 -0.05967 -0.00319 3.12426 -0.00224 -3.14047 3.13917 0.00094 -0.00017 -3.14000 -3.12733 0.01604 -0.00117 -3.14089 3.13705 -0.00266 0.00237 -3.14110 -3.14099 -0.00128 0.00007 -0.00004 0.00000 0.00001 0.00002 0.00004 -0.00001 0.00004 -0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00000 -0.00001 0.00003 -0.00007 -0.00004 -0.00006 -0.00012 -0.00009 -0.00011 -0.00006 -0.00003 -0.00005 -0.00007 -0.00007 -0.00006 -0.00009 -0.00009 -0.00008 -0.00010 -0.00009 -0.00008 -0.00051 -0.00048 -0.00047 -0.00044 -0.00049 -0.00047 -0.00003 0.00000 -0.00005 -0.00002 0.00007 -0.00004 0.00009 -0.00002 0.00000 0.00008 -0.00004 0.00004 -0.00007 -0.00005 0.00005 0.00007 0.00002 0.00002 -0.00006 -0.00006 0.00001 0.00002 -0.00001 0.00000 0.00024 -0.00013 0.00002 0.00005 0.00001 0.00013 -0.00002 0.00021 -0.00023 -0.00002 0.00005 0.00000 -0.00003 -0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00005 0.00002 -0.00004 -0.00003 0.00000 0.00004 -0.00005 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00005 -0.00002 0.00000 -0.00008 0.00002 -0.00001 0.00007 -0.00004 0.00007 -0.00010 -0.00006 0.00009 0.00006 -0.00003 -0.00016 0.00013 -0.00008 0.00002 0.00006 -0.00002 0.00003 -0.00001 -0.00005 -0.00003 -0.00006 0.00004 0.00005 0.00006 0.00004 -0.00011 0.00010 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00010 0.00005 -0.00005 0.00012 0.00002 -0.00005 -0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00004 0.00007 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00045 -0.00038 -0.00001 -0.00004 -0.00013 -0.00010 -0.00013 -0.00022 0.00019 0.00006 0.00012 0.00030 0.00017 0.00023 0.00076 0.00005 0.00038 0.00037 0.00058 0.00040 0.00038 0.00059 0.00051 0.00049 0.00070 -0.00025 -0.00019 -0.00022 -0.00025 -0.00019 -0.00022 -0.00027 -0.00021 -0.00024 -0.00016 -0.00015 -0.00017 -0.00021 -0.00020 -0.00022 -0.00023 -0.00023 -0.00025 -0.00073 0.00003 -0.00076 -0.00001 -0.00089 -0.00014 0.00030 0.00031 0.00031 0.00026 0.00027 0.00027 0.00025 0.00026 0.00026 -0.00012 -0.00008 -0.00011 -0.00017 -0.00012 -0.00015 -0.00004 0.00000 -0.00003 -0.00015 -0.00014 -0.00014 -0.00016 -0.00015 -0.00015 -0.00015 -0.00014 -0.00014 0.00027 0.00020 0.00036 0.00029 0.00038 0.00031 -0.00010 -0.00012 -0.00003 -0.00006 0.00012 0.00002 0.00005 -0.00005 0.00000 0.00005 0.00002 0.00007 -0.00004 -0.00003 0.00006 0.00007 0.00001 0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00000 0.00000 2.67801 2.85590 2.78422 2.49127 2.96531 2.91874 2.11300 2.93351 2.88308 2.10184 2.92047 2.09181 2.09444 2.91753 2.09367 2.09375 2.06268 2.91781 2.09531 2.09733 2.88326 2.10804 2.08960 2.08853 2.09104 2.08831 2.67524 2.67977 2.09067 2.09047 2.08920 2.67397 2.07426 2.66705 2.07112 2.67049 2.07131 2.67615 2.07137 2.07105 1.93071 1.99036 2.09647 1.89952 1.79646 1.95873 1.89491 2.00166 1.90800 1.89989 1.99707 1.76876 1.90626 1.98636 1.88621 1.91606 1.98183 1.90532 1.89208 1.90265 1.92011 1.85775 1.97837 1.89879 1.89699 1.91811 1.90754 1.86022 1.99833 2.08615 2.19814 1.95882 1.91942 1.90912 1.90644 1.91072 1.85650 1.98889 1.93786 1.83884 1.90916 1.91689 1.86732 1.94579 1.93838 1.93851 1.88001 1.87793 1.88034 2.10487 2.10191 2.07562 1.93693 1.93674 1.94638 1.87642 1.88170 1.88291 2.10648 2.08587 2.09084 2.10418 2.07185 2.10707 2.09497 2.09292 2.09529 2.09804 2.09217 2.09298 2.08708 2.09784 2.09827 -0.18954 -2.61585 0.23937 2.40060 -1.78172 2.61611 -1.50584 0.59502 -2.51161 1.60642 -0.40915 1.41893 -0.74622 -2.76179 0.05108 -3.05664 -2.33540 -0.19023 1.83116 1.81523 -2.32278 -0.30140 -0.32372 1.82145 -2.44034 3.11330 0.98655 -1.03038 -1.12800 3.02843 1.01150 1.01533 -1.11143 -3.12836 -3.06071 1.08298 -0.93604 1.20000 -0.93950 -2.95853 -0.93308 -3.07258 1.19159 0.09703 -3.08097 2.24954 -0.92846 -1.91712 1.18807 -3.09415 1.06296 -0.96987 -0.96591 -3.09198 1.15837 1.06508 -1.06099 -3.09382 -1.06914 1.02759 3.11986 1.05962 -3.12684 -1.03456 3.09529 -1.09117 1.00111 -1.04621 1.03900 3.13869 1.08725 -3.11072 -1.01103 3.11362 -1.08436 1.01533 -2.36701 0.81757 -0.18648 2.99810 1.85803 -1.24058 -3.09489 0.04686 0.00436 -3.13707 3.09619 -0.05965 -0.00313 3.12421 -0.00225 -3.14043 3.13919 0.00101 -0.00022 -3.14003 -3.12727 0.01611 -0.00116 -3.14088 3.13702 -0.00270 0.00238 -3.14108 -3.14100 -0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000009 0.002012 0.000458 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.321381e-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 R39 R40 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 2 3 9 7 4 5 18 6 7 19 8 20 21 10 22 23 24 12 25 26 11 27 28 29 30 31 13 14 32 33 34 15 35 16 36 17 37 17 38 39 1.417 1.5113 1.4733 1.3183 1.5692 1.5445 1.1182 1.5522 1.5258 1.1123 1.5454 1.1069 1.1084 1.5439 1.1079 1.108 1.0915 1.544 1.1088 1.1099 1.5257 1.1156 1.1058 1.1052 1.1065 1.1051 1.4157 1.4181 1.1064 1.1062 1.1056 1.415 1.0977 1.4113 1.096 1.4132 1.0961 1.4162 1.0961 1.096 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 3 1 1 1 1 4 4 5 3 3 3 6 6 7 3 3 3 8 8 20 4 4 4 10 10 22 2 2 4 5 5 5 12 12 25 1 1 1 11 11 27 6 6 6 29 29 30 9 9 13 8 8 8 32 32 33 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 9 9 7 4 5 18 5 18 18 6 7 19 7 19 19 8 20 21 20 21 21 10 22 23 22 23 23 4 24 24 12 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 13 14 14 32 33 34 33 34 34 15 35 35 16 36 36 17 37 37 17 38 38 16 39 39 110.624 114.0404 120.1188 108.8395 102.9279 112.2272 108.5664 114.6887 109.3163 108.8616 114.4269 101.3375 109.2169 113.8121 108.0807 109.775 113.5548 109.1657 108.4044 109.0152 110.0124 106.4418 113.3551 108.7946 108.6931 109.8972 109.291 106.5797 114.4938 119.5342 125.9385 112.2304 109.9757 109.3852 109.2319 109.4762 106.3684 113.9606 111.0284 105.3604 109.3798 109.8289 106.9926 111.4859 111.0595 111.068 107.7151 107.598 107.738 120.5962 120.4345 118.9242 110.9778 110.967 111.5187 107.5105 107.8141 107.8829 120.6932 119.5115 119.7953 120.5599 118.7072 120.7279 120.0321 119.9155 120.052 120.2086 119.8733 119.9181 119.5815 120.1967 120.2217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3 9 2 2 2 9 9 9 2 2 2 3 3 3 1 1 1 1 1 5 5 5 18 18 18 1 1 1 4 4 4 18 18 18 3 3 3 7 7 7 19 19 19 3 3 6 6 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 25 25 25 26 26 26 1 1 27 27 28 28 9 9 14 14 9 9 13 13 11 11 35 35 11 11 36 36 13 13 37 37 14 14 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 3 3 3 3 3 3 9 9 9 9 9 9 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 7 4 5 18 4 5 18 11 27 28 11 27 28 4 24 6 7 19 6 7 19 6 7 19 8 20 21 8 20 21 8 20 21 10 22 23 10 22 23 10 22 23 2 24 2 24 2 24 12 25 26 12 25 26 12 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 13 14 13 14 13 14 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 -10.8336 -149.8556 13.7151 137.5467 -102.0778 149.8975 -86.2709 34.1046 -143.9155 92.0375 -23.4492 81.2819 -42.7651 -158.2518 2.8831 -175.1356 -133.8304 -10.9204 104.8846 103.9824 -133.1077 -17.3027 -18.5765 104.3334 -139.8616 178.3936 56.5359 -59.024 -64.6149 173.5273 57.9675 58.1893 -63.6685 -179.2283 -175.3566 62.059 -53.6215 68.7665 -53.8179 -169.4985 -53.4481 -176.0325 68.2869 5.6011 -176.5282 128.9329 -53.1963 -109.7916 68.0792 -177.299 60.8856 -55.5873 -55.3576 -177.1729 66.3542 61.0104 -60.805 -177.2779 -61.2505 58.8807 178.761 60.721 -179.1477 -59.2674 177.3494 -62.5194 57.361 -59.9348 59.5384 179.8419 62.3041 -178.2226 -57.9192 178.4054 -62.1213 58.1821 -135.6351 46.8315 -10.705 171.7616 106.4351 -71.0982 -177.3184 2.692 0.2518 -179.7379 177.3917 -3.4191 -0.1825 179.0067 -0.1285 -179.9358 179.8611 0.0539 -0.01 -179.9086 -179.1827 0.9188 -0.0672 -179.9596 179.7398 -0.1526 0.1359 -179.9717 -179.9656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17389999999995 AuxInfo=1/0/N:12,10,8,6,17,15,16,5,13,14,7,9,11,4,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.2/rA:39NN2CCCCC3CCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s2s4;s5;s1;s6;s9;s8;s11;s11;s13;s14;s15s16;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.389410 0.000000 1.530138 2.387784 0.000000 2.425657 2.373319 1.565119 0.000000 2.479731 3.512282 1.533799 2.588393 0.000000 3.603651 3.485689 2.583892 1.532536 3.673894 0.000000 2.223287 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.15957 0.83056 0.85116 0.78507 0.96077 0.85719 1.14267 0.14327 0.06583 0.34639 1.15995 0.83014 0.90662 0.76327 1.04898 0.97189 0.84093 0.08575 0.10927 0.27418 1.17442 0.81392 0.73316 0.61199 0.79447 0.86222 0.91879 0.00541 0.03510 0.14105 1.17432 0.81406 0.72776 0.59120 0.88697 0.85407 0.89354 0.04848 0.03263 0.13106 1.17430 0.81413 0.72704 0.61981 0.90584 0.87789 0.88124 0.16339 0.08689 0.13054 1.17430 0.81421 0.72697 0.61418 0.87294 0.90943 0.87967 0.07554 0.17638 0.14485 1.17437 0.81418 0.76515 0.48655 0.86636 0.92592 0.80333 0.09862 0.18262 0.25308 1.17427 0.81426 0.72363 0.60209 0.89544 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0.27016 0.51417 0.26626 0.51563 0.26765 0.52062 0.23799 0.51587 0.22399 0.51984 0.25246 0.51954 0.24935 0.51968 0.24874 1.4298 2.0271 0.8284 2.6153 -98.4924 -108.2668 -99.3820 -5.5069 1.9298 0.0327 3.5547 -6.2198 2.6651 -5.5069 1.9298 0.0327 -74.5866 40.1272 -14.8536 -38.6706 3.3921 -18.6320 -39.0774 7.5275 -0.4478 1.4692 -4072.9379 -2104.3829 -747.7551 533.2487 59.8032 508.5001 225.5222 10.1698 215.7698 -916.4107 -771.8858 -474.3999 59.0874 -8.9914 183.6471 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 0 208.17389999999995 AuxInfo=1/0/N:12,10,8,6,17,15,16,5,13,14,7,9,11,4,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.2/rA:39NN2CCCCC3CCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s2s4;s5;s1;s6;s9;s8;s11;s11;s13;s14;s15s16;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.417013 0.000000 1.511349 2.408484 0.000000 2.409902 2.394534 1.569170 0.000000 2.536832 3.651476 1.544462 2.621490 0.000000 3.680910 3.589130 2.624162 1.552235 3.617005 0.000000 2.225373 1.318297 2.394090 1.525786 3.660303 2.578734 0.000000 3.924289 4.897056 2.584834 3.200942 1.545419 3.622888 4.588802 0.000000 1.473336 2.424800 2.586428 3.755606 3.386416 4.802319 3.498362 4.754901 0.000000 4.888142 4.457115 4.000145 2.587121 4.883956 1.543912 3.202271 4.774396 6.116536 0.000000 2.514836 3.696620 3.351202 4.748541 3.479475 5.880140 4.730171 4.847467 1.525739 7.250032 0.000000 5.100320 6.171100 3.954056 4.630023 2.564739 5.116136 5.955673 1.544031 5.798847 6.141419 5.522484 0.000000 3.706113 4.926352 4.239101 5.750447 4.223480 6.673703 5.898103 5.330557 2.555524 8.141049 1.415658 5.850939 0.000000 3.022341 4.080883 3.903028 5.147309 3.676952 6.485995 5.086996 5.110835 2.555561 7.731952 1.418100 5.530831 2.440697 0.000000 4.888970 6.144181 5.353522 6.886943 5.000478 7.863639 7.111049 5.998443 3.859069 9.327894 2.459958 6.177719 1.415022 2.823922 0.000000 4.387974 5.484168 5.086710 6.386726 4.543300 7.700466 6.448735 5.799997 3.855038 8.968221 2.457251 5.871824 2.820469 1.411339 2.445086 0.000000 5.167665 6.380123 5.714902 7.165836 5.142395 8.323804 7.350217 6.215748 4.369874 9.703858 2.844903 6.190146 2.449668 2.451268 1.413153 1.416173 0.000000 2.147235 3.011794 1.118160 2.207567 2.179962 2.635311 3.024273 2.813265 2.702860 4.162887 3.528291 4.230905 4.098659 4.407394 5.296295 5.534945 5.917802 0.000000 3.039090 3.062826 2.201895 1.112258 2.629885 2.172143 2.171052 3.039814 4.471490 2.763953 5.243954 4.266776 6.303836 5.375540 7.300926 6.510555 7.394784 3.037226 0.000000 2.754209 4.090806 2.175596 3.557932 1.106938 4.530843 4.401388 2.174483 3.117952 5.890438 2.779628 2.763830 3.308640 3.020003 3.951914 3.709147 4.129555 2.526133 3.693196 0.000000 2.762331 3.685177 2.166729 2.837202 1.108351 4.076622 3.679398 2.188407 3.784621 5.113875 3.789884 2.824722 4.738969 3.581970 5.391157 4.402726 5.249901 3.088678 2.483516 1.774335 0.000000 3.721476 3.571578 2.877645 2.178323 4.119728 1.107932 2.774279 4.257374 4.585264 2.185290 5.802238 5.793191 6.487847 6.610483 7.769235 7.867944 8.386905 2.537317 3.084309 4.859614 4.729767 0.000000 4.154266 4.384481 2.810402 2.177022 3.412571 1.107966 3.506898 2.976976 5.186632 2.177500 6.063778 4.410875 6.699369 6.682297 7.794267 7.775467 8.282873 2.655695 2.544066 4.300373 4.013062 1.776418 0.000000 3.254668 2.085181 3.462323 2.339742 4.681241 3.015876 1.091526 5.506105 4.443597 3.119761 5.720314 6.862926 6.914485 6.017363 8.136761 7.384009 8.344441 4.032785 2.766106 5.469702 4.604148 3.191974 4.062658 0.000000 4.252422 4.947936 2.848411 2.872241 2.188264 3.089015 4.354260 1.108788 5.316361 3.976284 5.628791 2.177450 6.256165 5.848183 7.007862 6.641707 7.186453 3.184942 2.489079 3.095202 2.533362 3.931729 2.412328 5.121305 0.000000 4.199536 5.198817 2.798420 3.521510 2.181455 3.585469 4.914855 1.109868 4.820243 4.862686 4.987230 2.181414 5.245428 5.521987 5.981532 6.222288 6.436279 2.566089 3.654167 2.546689 3.101160 3.994323 2.783888 5.845388 1.776182 0.000000 2.143529 2.976848 2.778862 3.957335 3.720747 4.673240 3.852331 4.852740 1.115554 6.068804 2.168389 5.987941 2.630232 3.461733 4.042583 4.624124 4.859843 2.426646 4.835449 3.441167 4.373903 4.243898 4.982951 4.780420 5.435061 4.661207 0.000000 2.063133 2.402466 3.436435 4.321804 4.351161 5.390581 3.666137 5.763755 1.105759 6.561479 2.166831 6.822898 3.186812 2.934797 4.412068 4.229660 4.834502 3.619054 5.046112 4.150312 4.592352 5.101807 5.939768 4.428132 6.237054 5.871941 1.785542 0.000000 4.930795 4.192595 4.359528 2.872820 5.423378 2.203444 2.921009 5.574157 6.146183 1.105222 7.398289 6.968528 8.385834 7.854674 9.624882 9.160762 9.975918 4.600485 3.132616 6.399272 5.555436 2.550356 3.107733 2.486575 4.843055 5.717205 6.160088 6.407956 0.000000 5.240969 4.881677 4.292798 2.848458 4.880637 2.199069 3.603207 4.647613 6.585792 1.106548 7.580532 5.845885 8.528675 7.885822 9.621122 9.050967 9.860661 4.651789 2.569548 5.959538 4.927086 3.111100 2.547195 3.518787 3.694790 4.932646 6.674757 7.072582 1.786122 0.000000 5.786274 5.400618 4.814417 3.545189 5.675339 2.198075 4.194327 5.359660 6.912684 1.105090 8.062818 6.698778 8.843025 8.647324 10.045858 9.869551 10.517169 4.772628 3.780785 6.644607 6.020087 2.534743 2.513350 4.083838 4.549166 5.272649 6.721958 7.383019 1.783610 1.786275 0.000000 5.270485 6.252827 4.285776 4.811994 2.829750 5.501035 6.030313 2.197994 6.087868 6.376977 5.758417 1.106354 6.257080 5.500348 6.508865 5.780840 6.286972 4.806581 4.232995 3.114679 2.638621 6.292748 4.929936 6.875538 2.544101 3.108029 6.459358 7.031527 7.129099 5.932310 7.039640 0.000000 5.231471 6.458013 4.255555 5.230126 2.826417 5.797876 6.452116 2.197774 5.661688 6.968776 5.133580 1.106244 5.244450 5.153810 5.384914 5.293839 5.411267 4.421851 5.013010 2.569603 3.191866 6.334794 5.124198 7.436551 3.104590 2.546932 5.823950 6.712489 7.754770 6.777951 7.531232 1.784458 0.000000 6.047345 7.058410 4.780311 5.289282 3.531190 5.504544 6.712768 2.204224 6.762954 6.406247 6.544018 1.105565 6.780720 6.619310 7.087192 6.929765 7.161309 4.928191 4.900642 3.786691 3.837724 6.201386 4.644423 7.563559 2.523553 2.529523 6.849598 7.804113 7.335797 6.057138 6.814686 1.787369 1.788062 0.000000 3.987156 5.130998 4.381238 5.862376 4.586897 6.564843 6.038008 5.537646 2.756802 8.066885 2.177122 6.197890 1.097662 3.435954 2.179620 3.918127 3.442619 3.964074 6.558192 3.760944 5.286681 6.219929 6.566170 7.036938 6.441263 5.238069 2.366131 3.385952 8.327293 8.571318 8.661813 6.757157 5.619224 7.032229 0.000000 2.757309 3.558251 3.764358 4.741965 3.635817 6.201075 4.521775 5.137893 2.741222 7.296771 2.169171 5.636060 3.428415 1.095994 3.919786 2.184905 3.448843 4.494835 4.851907 3.283512 3.272370 6.425587 6.514835 5.358050 5.700306 5.702842 3.806909 2.941968 7.330158 7.377140 8.283391 5.448799 5.454890 6.738201 4.333582 0.000000 5.822071 7.085051 6.174234 7.732715 5.806895 8.586597 8.024693 6.637255 4.733635 10.088962 3.450064 6.734753 2.179619 3.920002 1.096093 3.440296 2.179405 5.969932 8.186538 4.733417 6.295349 8.428793 8.438908 9.060443 7.689825 6.485873 4.721614 5.287097 10.433635 10.419729 10.736043 7.164320 5.848354 7.547242 2.507101 5.015829 0.000000 5.065998 6.048784 5.762981 6.931452 5.099380 8.323622 6.962515 6.320101 4.729905 9.495648 3.448082 6.233306 3.916593 2.175880 3.438947 1.096129 2.180713 6.346749 6.904259 4.373843 4.739091 8.593890 8.412267 7.834065 7.092955 6.880847 5.592718 5.016522 9.666271 9.472356 10.445537 5.955525 5.702248 7.286756 5.014252 2.517372 4.347308 0.000000 6.234918 7.445800 6.725731 8.170874 6.023918 9.326202 8.398572 6.984906 5.465746 10.700999 3.940862 6.756664 3.444062 3.444683 2.180846 2.183835 1.095960 6.930907 8.335050 4.996680 6.079814 9.422853 9.230000 9.389569 7.978499 7.219848 5.935151 5.906375 11.004093 10.810732 11.510852 6.804335 5.893423 7.672473 4.349005 4.356562 2.513299 2.514532 0.000000 0.7271808 0.2633478 0.2157204 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. 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= 10731 NPrTT= 53724 LenC2= 9763 LenP2D= 31541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.02D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -692.955239965431 -693.062716429331 -0.107476463901 -693.250627072908 -0.187910643577 -692.922014821234 0.328612251674 -693.249286979681 -0.327272158447 -693.292753625513 -0.043466645832 -693.292919386028 -0.000165760515 -693.292944750721 -0.000025364693 -693.292947666912 -0.000002916191 -693.292805388721 0.000142278191 -693.292805931846 -0.000000543125 -693.292805593583 0.000000338263 -693.292806212384 -0.000000618801 -693.292806238787 -0.000000026402 -693.292806240055 -0.000000001268 -693.292806240142 -0.000000000087 -693.292806240142 0.000000000000 -693.292806240 17 6.901696032577e+02 -4.023324644399e+03 1.433122168161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.62539153e-01 7.97531954e-01 3.25914234e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004718882 0.009407863 0.020518224 -0.006769183 -0.028140539 -0.003144457 -0.004114871 -0.003860718 -0.014760698 -0.007009173 0.003323245 -0.002650583 -0.003563594 0.005938774 0.002587914 0.003554876 0.003910022 0.004599560 0.008960108 0.013726420 0.000503533 0.001360341 0.000042246 0.000173570 -0.004712194 -0.009528876 -0.009963379 0.005029543 -0.001935032 0.003589998 0.003510227 -0.007201720 0.009269906 0.002559536 0.004794428 -0.001020694 0.000978610 -0.000435247 0.002735174 0.000047100 -0.005695870 -0.004938250 -0.001787442 0.008924178 0.007016940 -0.003653630 -0.000384228 -0.009721165 -0.005303406 0.008794762 -0.001659308 -0.001170767 -0.002425842 -0.000547081 -0.000287980 0.001631034 0.003764974 0.003664456 0.000314295 0.001625983 0.002399555 -0.002517268 0.001014509 -0.001374563 -0.000125006 -0.000982530 0.000170434 0.000343982 -0.000904083 -0.002007721 -0.010498032 -0.000247045 0.000893106 -0.000519658 -0.000462130 -0.001040681 0.000088911 0.001146814 0.002715360 0.001891623 -0.000295658 0.008813413 0.004106241 -0.002203507 -0.001082725 -0.005994259 -0.000695955 0.002252564 0.003008307 -0.005561649 0.004104370 0.000164016 0.004522949 0.000897273 -0.003571587 -0.005594410 -0.005899570 0.002074296 0.000866623 0.004697229 0.005351042 0.000052804 0.002769142 -0.001672418 0.005356079 0.001028848 -0.002507723 -0.001607390 -0.000795352 0.004101855 0.003283543 -0.002180217 0.000473461 -0.004475020 -0.002934140 0.004603023 -0.001194105 0.028140539 0.005542753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -693.301244612648 -693.301279034753 -0.000034422105 -693.301277775840 0.000001258914 -693.301279239005 -0.000001463165 -693.301279259369 -0.000000020364 -693.301279263289 -0.000000003919 -693.301279263593 -0.000000000305 -693.301279263621 -0.000000000028 -693.301279263631 -0.000000000010 -693.301279264 9 6.896105047502e+02 -3.981710644666e+03 1.412649242209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 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 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 -14.021434 -14.017803 -9.932246 -9.926691 -9.911469 -9.910753 -9.910281 -9.904686 -9.903533 -9.903152 -9.902967 -9.898747 -9.898043 -9.893192 -9.888053 -9.886989 -9.881373 -0.920893 -0.779474 -0.753432 -0.738609 -0.704071 -0.683302 -0.670447 -0.662834 -0.614743 -0.599788 -0.561585 -0.543454 -0.530980 -0.523667 -0.512852 -0.494501 -0.459511 -0.437232 -0.432108 -0.412128 -0.407359 -0.397370 -0.395730 -0.380573 -0.375525 -0.369430 -0.365497 -0.357206 -0.354040 -0.345640 -0.337020 -0.324705 -0.318712 -0.310269 -0.304722 -0.300659 -0.298628 -0.294610 -0.288734 -0.284368 -0.282709 -0.272280 -0.223428 -0.219365 -0.215745 -0.164871 -0.037493 -0.035066 -0.027539 0.076667 0.084289 0.085438 0.090037 0.096998 0.100188 0.108617 0.111637 0.114351 0.121081 0.128856 0.133075 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1.283147 1.328824 1.351541 1.421108 1.479489 1.506366 1.519499 1.586974 22.312645 22.461183 22.523653 22.535534 22.559038 22.567724 22.601329 22.621153 22.650292 22.657736 22.663804 22.685057 22.695187 22.709812 22.780338 31.477244 31.540980 22.047408 22.047755 15.958418 15.956745 15.954277 15.955309 15.957440 15.956041 15.956084 15.956124 15.955095 15.958227 15.954618 15.958668 15.957001 15.957470 15.957593 1.878679 1.542294 1.748468 1.411016 1.394594 1.615565 1.601466 1.491757 1.514973 1.559228 1.437887 1.424624 1.434306 1.422556 1.274260 1.438129 1.031480 1.150120 1.097226 1.131299 1.127941 1.337200 1.129421 1.101350 1.231924 1.179262 1.223992 1.124562 1.183240 1.245093 1.198763 1.178407 1.128207 1.191794 1.209812 1.295277 1.183745 1.368372 1.289566 1.225508 1.404349 1.267536 1.129469 1.791409 1.307188 1.707664 1.384304 1.429362 1.745025 1.341750 1.096534 1.183367 1.463904 1.279786 1.203086 1.245683 1.163592 1.362401 1.481977 1.112506 1.117118 1.163718 1.180993 1.286973 1.203117 1.153476 1.230428 1.286057 1.267399 1.213662 1.021649 1.159733 1.284414 1.208302 1.291318 1.307534 1.360238 1.302924 1.336603 1.380004 1.174517 1.164165 1.598427 1.466236 1.345975 1.279928 1.249272 1.275607 1.304906 1.363009 1.348020 1.422629 1.378416 1.710918 1.514800 1.573663 1.478953 1.783136 1.723615 1.827989 1.755265 1.831938 1.798415 1.707304 1.773990 2.018621 1.674182 1.882684 1.991203 1.933743 1.855296 1.901179 2.041667 2.105773 1.850517 2.211273 2.208723 2.417683 2.001919 2.091434 2.290563 1.817562 2.604814 2.215739 1.987437 2.068493 2.016205 2.103423 2.452015 1.987960 2.597497 2.149468 2.054370 1.916853 1.927329 2.064366 2.692634 2.394758 2.327792 2.304541 2.627800 2.679386 2.988992 3.004190 2.855452 2.926452 2.940319 2.951610 2.915306 2.740804 2.927031 2.835844 2.815856 3.003090 2.648521 2.957676 2.808623 2.664456 2.776801 2.656421 2.615352 2.821096 2.675565 2.610532 2.623979 2.616290 2.651477 2.726086 2.751467 2.675397 3.059995 2.700292 2.778838 2.706846 2.736951 3.205080 3.071826 3.264243 3.439031 3.465387 57.408304 57.419982 57.412956 57.409877 57.405916 57.403218 57.405356 57.397737 57.392521 57.382045 57.382590 57.395725 57.387032 57.386942 57.381361 80.086950 80.052680 6.896105047502D+02 PT2996.400S Sun Mar 4 09:17:58 2018 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.142485 0.009026 -0.090513 -0.154093 -0.381075 -0.388454 -0.370181 -0.357785 -0.561213 -0.726984 0.495358 -0.712128 -0.463768 -0.363959 -0.224256 -0.234076 -0.245115 0.208111 0.222207 0.232078 0.206341 0.212574 0.213026 0.261139 0.203245 0.196360 0.205097 0.245948 0.225461 0.214335 0.222630 0.214917 0.219567 0.216725 0.241396 0.260142 0.227700 0.231112 0.231590 0.00000 -9.91075 -9.91028 -9.90469 -9.90353 -9.90315 -9.90297 -9.89875 -9.89804 -9.89319 -9.88805 -9.88699 -9.88137 -0.92089 -0.77947 -0.75343 -0.73861 -0.70407 -0.68330 -0.67045 -0.66283 -0.61474 -0.59979 -0.56158 -0.54345 -0.53098 -0.52367 -0.51285 -0.49450 -0.45951 -0.43723 -0.43211 -0.41213 -0.40736 -0.39737 -0.39573 -0.38057 -0.37553 -0.36943 -0.36550 -0.35721 -0.35404 -0.34564 -0.33702 -0.32471 -0.31871 -0.31027 -0.30472 -0.30066 -0.29863 -0.29461 -0.28873 -0.28437 -0.28271 -0.27228 -0.22343 -0.21936 -0.21574 -0.16487 -0.03749 -0.03507 -0.02754 0.07667 0.08429 0.08544 0.09004 0.09700 0.10019 0.10862 0.11164 0.11435 0.12108 0.12886 0.13307 0.13683 0.14080 0.14486 0.14966 0.15577 0.15970 0.16636 0.17145 0.17444 0.17786 0.18035 0.18202 0.18468 0.19315 0.19717 0.20508 0.20839 0.21377 0.22300 0.22821 0.23849 0.24024 0.25241 0.25796 0.26961 0.27187 0.27620 0.27834 0.28860 0.29386 0.29947 0.30617 0.31041 0.31494 0.32629 0.33741 0.34150 0.34632 0.35051 0.35690 0.35999 0.36860 0.37272 0.38019 0.38313 0.39703 0.40268 0.40515 0.40527 0.41322 0.42545 0.43249 0.44237 0.45254 0.46032 0.46063 0.47681 0.48157 0.50051 0.50912 0.51826 0.52429 0.53303 0.54734 0.56588 0.57965 0.58862 0.61329 0.62602 0.63677 0.64616 0.65693 0.66809 0.68189 0.69674 0.72002 0.74399 0.78511 0.80769 0.82355 0.84939 0.87756 0.89939 0.90761 0.91547 0.92521 0.93931 0.96192 0.97488 0.98314 0.99488 1.00481 1.01252 1.04154 1.05389 1.06273 1.07883 1.08527 1.08888 1.09288 1.09924 1.12979 1.14545 1.16017 1.16920 1.18015 1.20107 1.22748 1.23601 1.24787 1.26613 1.28315 1.32882 1.35154 1.42111 1.47949 1.50637 1.51950 1.58697 22.31264 22.46118 22.52365 22.53553 22.55904 22.56772 22.60133 22.62115 22.65029 22.65774 22.66380 22.68506 22.69519 22.70981 22.78034 31.47724 31.54098 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.15944 0.83078 0.83643 0.76908 0.96579 0.85223 1.17242 0.14081 0.06612 0.36865 1.16006 0.83003 0.91375 0.78316 1.05849 0.92031 0.84615 0.12472 0.08210 0.27719 1.17442 0.81397 0.73305 0.59924 0.78421 0.86885 0.91851 -0.00611 0.02646 0.15642 1.17433 0.81407 0.72749 0.59392 0.88042 0.84473 0.90128 0.04151 0.01975 0.14664 1.17430 0.81417 0.72716 0.62058 0.89339 0.87702 0.88973 0.12654 0.09340 0.15177 1.17432 0.81422 0.72603 0.62751 0.85773 0.90269 0.88965 0.07191 0.16311 0.16995 1.17439 0.81420 0.76525 0.49585 0.85114 0.93132 0.80323 0.09146 0.18797 0.25503 1.17429 0.81427 0.72313 0.61083 0.88396 0.87235 0.89711 0.15019 0.07804 0.14929 1.17428 0.81412 0.73102 0.69282 0.83590 0.94567 0.87293 0.10232 0.19242 0.17806 1.17425 0.81436 0.72388 0.69113 0.88955 0.90089 0.91384 0.18316 0.20033 0.21929 1.17442 0.81399 0.75838 0.38514 0.81471 0.85685 0.90663 0.07632 -0.04915 -0.21656 1.17426 0.81435 0.72392 0.69383 0.91767 0.88556 0.89716 0.22562 0.17071 0.19792 1.17439 0.81406 0.75086 0.55720 0.82747 0.86544 0.91902 0.20051 0.12403 0.21621 1.17439 0.81403 0.75237 0.55590 0.82058 0.88085 0.91109 0.15069 0.18825 0.11277 1.17442 0.81416 0.75567 0.51963 0.81809 0.87570 0.90875 0.16071 0.16440 0.02701 1.17442 0.81415 0.75548 0.52230 0.81780 0.86148 0.92381 0.15179 0.04766 0.15881 1.17442 0.81418 0.75512 0.53292 0.82673 0.87372 0.90145 0.20964 0.13811 0.01770 0.51377 0.28955 0.51218 0.26839 0.51304 0.26367 0.51189 0.28866 0.51309 0.27686 0.51534 0.26621 0.51249 0.23112 0.51607 0.28124 0.51396 0.29211 0.51282 0.28889 0.50686 0.23935 0.51200 0.26478 0.51056 0.27871 0.51074 0.26946 0.51071 0.27672 0.51040 0.27408 0.51121 0.27454 0.51624 0.25265 0.51311 0.23069 0.51628 0.25989 0.51624 0.25841 0.51602 0.25735 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.161756 0.004033 -0.069016 -0.144138 -0.368048 -0.397108 -0.369849 -0.353477 -0.539527 -0.710671 0.479268 -0.700991 -0.449207 -0.360920 -0.218551 -0.227689 -0.243988 0.196684 0.219429 0.223286 0.199450 0.210050 0.218458 0.256388 0.202695 0.193929 0.198286 0.253789 0.223212 0.210728 0.219791 0.212567 0.215519 0.214249 0.231107 0.256197 0.223833 0.225352 0.226637 0.00000 6.96256953e-01 7.54333726e-01 1.32768317e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7697 1.9173 0.3375 2.6309 -98.3529 -108.0442 -99.0776 -6.2137 1.2542 1.7312 3.4720 -6.2193 2.7474 -6.2137 1.2542 1.7312 -64.2600 27.5668 -23.7841 -32.0872 11.1655 -17.2198 -39.1159 7.5447 -7.0180 -0.3070 -4589.4563 -2116.7023 -644.6360 544.8026 61.1902 559.0361 242.1443 6.0627 225.7535 -1008.3098 -835.6775 -467.4191 59.7974 -9.8696 198.8977 0 -693.3012793 5.465E-9 2.188E-5 2.5813211,-4.6239131,2.042592,-4.6197202,0.9324803,1.2870985 C01 [X(C15H22N2)] 0.696257 0.7543337 0.1327683 @ 0.000002371 0.000091838 -0.000041488 0.000002896 -0.000073277 0.000027832 -0.000027837 -0.000049061 0.000054811 -0.000075287 -0.000070200 -0.000030795 -0.000000660 0.000007871 -0.000024261 0.000052382 -0.000007440 0.000035646 0.000036455 0.000041816 -0.000043795 0.000007485 0.000010812 0.000017655 0.000010128 0.000013848 0.000017004 -0.000026912 -0.000010832 -0.000008677 -0.000016031 0.000009814 -0.000040655 0.000006974 0.000001384 0.000008283 -0.000006890 0.000025960 0.000008257 0.000014798 -0.000006306 0.000017701 0.000008044 -0.000005530 0.000006131 0.000001143 0.000024501 -0.000005253 0.000002694 0.000007310 -0.000016758 -0.000003536 0.000005299 -0.000008800 0.000008952 0.000000227 0.000009174 -0.000000086 0.000005304 -0.000003131 0.000000434 0.000011722 0.000010116 -0.000011146 -0.000012161 -0.000005912 -0.000007630 -0.000011831 0.000004847 -0.000011718 0.000000434 -0.000010430 0.000004048 -0.000002428 0.000005939 0.000003641 -0.000008408 0.000004923 -0.000010836 -0.000021316 -0.000015481 -0.000006366 -0.000006150 -0.000008735 -0.000004409 0.000001543 -0.000000466 -0.000001394 -0.000010041 0.000015451 -0.000004317 -0.000016379 -0.000001433 0.000014492 0.000010862 0.000022758 0.000016503 -0.000000051 0.000009574 0.000006552 0.000000143 0.000015161 -0.000007604 -0.000003765 -0.000009121 -0.000001086 0.000015789 -0.000009318 0.000004861 0.000003397 -0.000003053 0.000008043 0.000015481 -0.000002993 0.000010849 0.000009821 -0.000000705 208.17389999999995 AuxInfo=1/0/N:12,10,8,6,17,15,16,5,13,14,7,9,11,4,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.2/rA:39NN2CCCCC3CCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s2s4;s5;s1;s6;s9;s8;s11;s11;s13;s14;s15s16;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000266164 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:12,10,8,6,17,15,16,5,13,14,7,9,11,4,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.2/rA:39NN2CCCCC3CCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s2s4;s5;s1;s6;s9;s8;s11;s11;s13;s14;s15s16;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14681.inp" -scrdir="/scratch/" chk=000266164-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 000266164 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000291 0.000071 0.101171 0.027782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.681261e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1186.1495647548 214 496 214 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 208.17389999999995 AuxInfo=1/0/N:12,10,8,6,17,15,16,5,13,14,7,9,11,4,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.2/rA:39NN2CCCCC3CCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s2s4;s5;s1;s6;s9;s8;s11;s11;s13;s14;s15s16;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.417013 0.000000 1.511350 2.408484 0.000000 2.409903 2.394534 1.569170 0.000000 2.536832 3.651476 1.544462 2.621490 0.000000 3.680911 3.589130 2.624162 1.552235 3.617005 0.000000 2.225373 1.318297 2.394090 1.525786 3.660304 2.578734 0.000000 3.924290 4.897057 2.584834 3.200942 1.545419 3.622888 4.588802 0.000000 1.473336 2.424800 2.586429 3.755607 3.386417 4.802319 3.498363 4.754901 0.000000 4.888143 4.457115 4.000145 2.587120 4.883956 1.543911 3.202271 4.774396 6.116536 0.000000 2.514836 3.696621 3.351203 4.748542 3.479476 5.880141 4.730171 4.847468 1.525739 7.250033 0.000000 5.100320 6.171100 3.954056 4.630023 2.564739 5.116136 5.955673 1.544031 5.798848 6.141418 5.522484 0.000000 3.706113 4.926352 4.239101 5.750448 4.223480 6.673703 5.898103 5.330558 2.555524 8.141049 1.415659 5.850940 0.000000 3.022341 4.080883 3.903028 5.147310 3.676953 6.485995 5.086997 5.110836 2.555562 7.731952 1.418099 5.530831 2.440698 0.000000 4.888969 6.144181 5.353523 6.886943 5.000479 7.863639 7.111050 5.998444 3.859069 9.327894 2.459958 6.177719 1.415022 2.823922 0.000000 4.387974 5.484168 5.086710 6.386726 4.543300 7.700466 6.448735 5.799997 3.855037 8.968221 2.457250 5.871824 2.820469 1.411338 2.445086 0.000000 5.167665 6.380123 5.714902 7.165836 5.142395 8.323804 7.350217 6.215748 4.369873 9.703858 2.844902 6.190146 2.449668 2.451267 1.413153 1.416173 0.000000 2.147235 3.011794 1.118160 2.207567 2.179963 2.635310 3.024273 2.813265 2.702860 4.162886 3.528292 4.230905 4.098659 4.407395 5.296296 5.534945 5.917802 0.000000 3.039090 3.062826 2.201895 1.112258 2.629885 2.172143 2.171052 3.039814 4.471490 2.763954 5.243954 4.266775 6.303836 5.375540 7.300926 6.510555 7.394784 3.037226 0.000000 2.754209 4.090806 2.175596 3.557932 1.106938 4.530843 4.401389 2.174484 3.117952 5.890438 2.779628 2.763830 3.308640 3.020003 3.951914 3.709147 4.129554 2.526133 3.693196 0.000000 2.762332 3.685178 2.166730 2.837203 1.108351 4.076623 3.679399 2.188408 3.784621 5.113875 3.789885 2.824722 4.738969 3.581970 5.391157 4.402726 5.249900 3.088679 2.483517 1.774336 0.000000 3.721476 3.571578 2.877645 2.178322 4.119729 1.107932 2.774279 4.257374 4.585264 2.185290 5.802238 5.793191 6.487847 6.610483 7.769235 7.867944 8.386904 2.537317 3.084309 4.859614 4.729768 0.000000 4.154267 4.384481 2.810402 2.177022 3.412571 1.107967 3.506899 2.976976 5.186633 2.177499 6.063778 4.410874 6.699369 6.682297 7.794268 7.775467 8.282873 2.655696 2.544066 4.300373 4.013063 1.776419 0.000000 3.254669 2.085182 3.462324 2.339743 4.681242 3.015876 1.091526 5.506106 4.443597 3.119761 5.720314 6.862926 6.914485 6.017364 8.136762 7.384009 8.344441 4.032786 2.766107 5.469703 4.604149 3.191974 4.062658 0.000000 4.252422 4.947936 2.848411 2.872241 2.188264 3.089015 4.354261 1.108788 5.316361 3.976284 5.628792 2.177449 6.256165 5.848183 7.007862 6.641707 7.186453 3.184942 2.489079 3.095203 2.533362 3.931729 2.412327 5.121305 0.000000 4.199536 5.198817 2.798419 3.521510 2.181455 3.585469 4.914855 1.109868 4.820243 4.862686 4.987230 2.181414 5.245428 5.521987 5.981532 6.222288 6.436278 2.566090 3.654167 2.546689 3.101160 3.994323 2.783888 5.845388 1.776181 0.000000 2.143529 2.976848 2.778862 3.957335 3.720748 4.673240 3.852331 4.852740 1.115554 6.068804 2.168390 5.987941 2.630232 3.461733 4.042584 4.624124 4.859843 2.426645 4.835449 3.441167 4.373903 4.243898 4.982951 4.780420 5.435060 4.661207 0.000000 2.063133 2.402466 3.436435 4.321805 4.351162 5.390581 3.666138 5.763755 1.105760 6.561479 2.166831 6.822898 3.186813 2.934797 4.412069 4.229660 4.834502 3.619054 5.046112 4.150312 4.592352 5.101808 5.939769 4.428133 6.237054 5.871941 1.785543 0.000000 4.930796 4.192595 4.359528 2.872819 5.423378 2.203444 2.921009 5.574157 6.146183 1.105222 7.398289 6.968528 8.385834 7.854675 9.624882 9.160762 9.975917 4.600484 3.132616 6.399272 5.555436 2.550356 3.107733 2.486575 4.843055 5.717204 6.160088 6.407956 0.000000 5.240970 4.881677 4.292798 2.848458 4.880638 2.199069 3.603207 4.647614 6.585792 1.106548 7.580533 5.845885 8.528676 7.885823 9.621122 9.050967 9.860662 4.651789 2.569549 5.959539 4.927087 3.111101 2.547196 3.518787 3.694790 4.932646 6.674757 7.072582 1.786121 0.000000 5.786275 5.400618 4.814417 3.545188 5.675339 2.198076 4.194327 5.359661 6.912685 1.105089 8.062819 6.698778 8.843025 8.647325 10.045859 9.869551 10.517169 4.772628 3.780786 6.644608 6.020088 2.534744 2.513351 4.083838 4.549166 5.272650 6.721958 7.383020 1.783610 1.786275 0.000000 5.270485 6.252828 4.285776 4.811995 2.829751 5.501036 6.030314 2.197994 6.087869 6.376977 5.758417 1.106354 6.257081 5.500349 6.508866 5.780841 6.286972 4.806582 4.232995 3.114679 2.638622 6.292748 4.929936 6.875539 2.544101 3.108030 6.459358 7.031528 7.129100 5.932311 7.039641 0.000000 5.231471 6.458013 4.255555 5.230127 2.826417 5.797876 6.452117 2.197774 5.661688 6.968776 5.133580 1.106245 5.244450 5.153810 5.384914 5.293839 5.411267 4.421852 5.013010 2.569603 3.191866 6.334795 5.124198 7.436552 3.104590 2.546932 5.823950 6.712489 7.754770 6.777952 7.531233 1.784459 0.000000 6.047345 7.058410 4.780311 5.289282 3.531190 5.504544 6.712768 2.204223 6.762954 6.406247 6.544018 1.105565 6.780720 6.619310 7.087192 6.929764 7.161309 4.928191 4.900641 3.786690 3.837724 6.201386 4.644423 7.563559 2.523552 2.529523 6.849597 7.804114 7.335796 6.057138 6.814686 1.787369 1.788062 0.000000 3.987156 5.130998 4.381238 5.862377 4.586898 6.564843 6.038008 5.537646 2.756802 8.066885 2.177123 6.197890 1.097662 3.435954 2.179620 3.918127 3.442619 3.964074 6.558191 3.760944 5.286681 6.219929 6.566171 7.036938 6.441263 5.238069 2.366131 3.385953 8.327293 8.571318 8.661813 6.757158 5.619224 7.032228 0.000000 2.757308 3.558251 3.764358 4.741965 3.635817 6.201074 4.521775 5.137893 2.741221 7.296770 2.169171 5.636060 3.428415 1.095994 3.919786 2.184905 3.448843 4.494835 4.851907 3.283512 3.272370 6.425587 6.514835 5.358050 5.700306 5.702842 3.806909 2.941968 7.330157 7.377140 8.283391 5.448800 5.454890 6.738200 4.333582 0.000000 5.822070 7.085051 6.174234 7.732715 5.806895 8.586597 8.024694 6.637256 4.733636 10.088962 3.450065 6.734753 2.179619 3.920002 1.096093 3.440296 2.179405 5.969933 8.186538 4.733417 6.295349 8.428793 8.438908 9.060443 7.689825 6.485873 4.721614 5.287098 10.433635 10.419730 10.736044 7.164320 5.848353 7.547242 2.507101 5.015830 0.000000 5.065998 6.048785 5.762981 6.931452 5.099380 8.323622 6.962516 6.320101 4.729905 9.495648 3.448082 6.233307 3.916593 2.175880 3.438947 1.096129 2.180714 6.346749 6.904258 4.373843 4.739090 8.593890 8.412268 7.834065 7.092955 6.880847 5.592718 5.016522 9.666271 9.472356 10.445537 5.955526 5.702249 7.286757 5.014252 2.517373 4.347309 0.000000 6.234918 7.445801 6.725732 8.170875 6.023919 9.326203 8.398573 6.984907 5.465747 10.701000 3.940863 6.756665 3.444063 3.444683 2.180847 2.183835 1.095961 6.930908 8.335050 4.996680 6.079814 9.422854 9.230001 9.389570 7.978500 7.219849 5.935152 5.906376 11.004094 10.810733 11.510853 6.804335 5.893423 7.672473 4.349006 4.356563 2.513299 2.514532 0.000000 C15H22N2 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 0 208.17389999999995 AuxInfo=1/0/N:12,10,8,6,17,15,16,5,13,14,7,9,11,4,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.2/rA:39NN2CCCCC3CCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s2s4;s5;s1;s6;s9;s8;s11;s11;s13;s14;s15s16;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7271807 0.2633478 0.2157204 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= 10731 NPrTT= 53724 LenC2= 9763 LenP2D= 31541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.02D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 210 210 211 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -692.983061771409 -693.081682599491 -0.098620828081 -693.251663401444 -0.169980801954 -692.869713286774 0.381950114670 -693.248913986479 -0.379200699704 -693.300817589610 -0.051903603131 -693.301025739072 -0.000208149462 -693.301053210668 -0.000027471597 -693.301058996498 -0.000005785829 -693.301222483394 -0.000163486896 -693.301222472066 0.000000011328 -693.301222681529 -0.000000209463 -693.301222852484 -0.000000170956 -693.301222876013 -0.000000023529 -693.301222877323 -0.000000001310 -693.301222877366 -0.000000000043 -693.301222877364 0.000000000002 -693.301222877 17 6.896107939806e+02 -3.981710957207e+03 1.412649375595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606968. 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= 23005 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= 9.51D-15 1.00D-09 XBig12= 3.38D+02 8.72D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.51D-15 1.00D-09 XBig12= 1.16D+02 2.77D+00. 117 vectors produced by pass 2 Test12= 9.51D-15 1.00D-09 XBig12= 3.04D-01 4.35D-02. 117 vectors produced by pass 3 Test12= 9.51D-15 1.00D-09 XBig12= 5.89D-05 5.10D-04. 56 vectors produced by pass 4 Test12= 9.51D-15 1.00D-09 XBig12= 6.74D-09 6.37D-06. 3 vectors produced by pass 5 Test12= 9.51D-15 1.00D-09 XBig12= 4.78D-13 5.56D-08. 3 vectors produced by pass 6 Test12= 9.51D-15 1.00D-09 XBig12= 3.65D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 530 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.114 -23.375 146.572 -4.336 1.070 146.573 356.603 -49.770 234.524 -14.588 3.525 292.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2956.800S Sun Mar 4 09:30:27 2018 -14.02141 -14.01780 -9.93224 -9.92667 -9.91146 -9.91075 -9.91028 -9.90469 -9.90353 -9.90315 -9.90297 -9.89875 -9.89804 -9.89320 -9.88806 -9.88699 -9.88137 -0.92089 -0.77947 -0.75343 -0.73861 -0.70407 -0.68330 -0.67045 -0.66283 -0.61474 -0.59979 -0.56158 -0.54345 -0.53098 -0.52367 -0.51285 -0.49450 -0.45951 -0.43723 -0.43211 -0.41213 -0.40736 -0.39737 -0.39573 -0.38057 -0.37552 -0.36943 -0.36549 -0.35720 -0.35404 -0.34564 -0.33703 -0.32471 -0.31871 -0.31027 -0.30472 -0.30066 -0.29863 -0.29461 -0.28873 -0.28437 -0.28271 -0.27228 -0.22343 -0.21936 -0.21575 -0.16486 -0.03749 -0.03507 -0.02754 0.07667 0.08429 0.08543 0.09004 0.09700 0.10019 0.10862 0.11163 0.11436 0.12108 0.12886 0.13308 0.13683 0.14080 0.14487 0.14967 0.15576 0.15969 0.16636 0.17145 0.17444 0.17786 0.18034 0.18203 0.18468 0.19315 0.19718 0.20508 0.20839 0.21377 0.22300 0.22822 0.23849 0.24026 0.25240 0.25796 0.26960 0.27188 0.27622 0.27835 0.28860 0.29386 0.29948 0.30618 0.31042 0.31493 0.32630 0.33742 0.34149 0.34633 0.35052 0.35690 0.35998 0.36857 0.37272 0.38018 0.38312 0.39703 0.40268 0.40516 0.40530 0.41322 0.42542 0.43250 0.44236 0.45252 0.46030 0.46063 0.47682 0.48157 0.50051 0.50912 0.51826 0.52429 0.53301 0.54733 0.56589 0.57965 0.58862 0.61328 0.62604 0.63676 0.64616 0.65692 0.66811 0.68188 0.69676 0.72002 0.74400 0.78511 0.80777 0.82354 0.84938 0.87757 0.89939 0.90762 0.91547 0.92522 0.93932 0.96193 0.97488 0.98315 0.99489 1.00482 1.01251 1.04154 1.05386 1.06273 1.07883 1.08526 1.08888 1.09288 1.09925 1.12980 1.14545 1.16017 1.16920 1.18015 1.20107 1.22748 1.23601 1.24786 1.26614 1.28314 1.32882 1.35154 1.42111 1.47948 1.50635 1.51950 1.58698 22.31265 22.46119 22.52365 22.53554 22.55904 22.56773 22.60133 22.62116 22.65029 22.65774 22.66381 22.68506 22.69519 22.70982 22.78034 31.47725 31.54100 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.161595 0.003965 -0.069084 -0.143950 -0.368228 -0.397233 -0.369856 -0.353459 -0.539477 -0.710655 0.479325 -0.700889 -0.449269 -0.360832 -0.218535 -0.227782 -0.243959 0.196663 0.219399 0.223322 0.199505 0.210050 0.218473 0.256382 0.202684 0.193961 0.198252 0.253761 0.223212 0.210717 0.219792 0.212552 0.215492 0.214218 0.231126 0.256119 0.223817 0.225391 0.226622 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 N N C C C C C C C C C C C C C C C -0.161595 0.003965 0.127579 0.075450 0.054600 0.031290 -0.113474 0.043186 -0.087464 -0.056934 0.479325 -0.058626 -0.218143 -0.104713 0.005282 -0.002391 -0.017337 0.00000 3.39739287e-01 8.62671643e-01 4.60311535e-01 2.20114443e+02 -2.33754218e+01 1.46572143e+02 -4.33619711e+00 1.06956749e+00 1.46573317e+02 -11.1938 -6.2068 -0.0002 0.0004 0.0007 4.7503 16.6465 27.5485 37.3426 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 15.5437 27.3059 37.2527 59.3653 75.1951 83.3573 104.5701 120.9666 171.5236 201.9920 211.1969 221.6664 230.0666 262.3893 288.7023 300.6252 330.4755 367.6668 403.9121 426.6065 471.3937 510.0201 554.5211 600.5420 616.4672 641.8943 704.2147 736.5493 739.4082 754.8375 766.8605 805.1369 816.5134 832.9312 840.6441 856.7861 896.2068 897.8014 902.0167 926.4251 959.2499 978.6412 985.5554 989.9204 995.5453 1024.7974 1036.1727 1045.0266 1057.3790 1079.1278 1084.5192 1098.3823 1103.3637 1117.5973 1145.5119 1170.5379 1182.4010 1196.9190 1212.8418 1219.2418 1229.4221 1241.2475 1249.4279 1256.9708 1278.3039 1287.8624 1307.1010 1313.0365 1326.7388 1330.7181 1336.6957 1351.9232 1358.7415 1387.9431 1389.8964 1390.1266 1440.8971 1456.0159 1461.8505 1469.0514 1474.2746 1475.5259 1477.4779 1483.8458 1484.3512 1487.1115 1540.4453 1595.1006 1614.7498 2874.9176 2898.4513 2938.8778 2960.8161 2973.2457 2976.5942 2978.3017 2982.2512 3006.1708 3028.6387 3035.1740 3046.1182 3070.2197 3071.5033 3072.4451 3077.7845 3111.8603 3122.9265 3135.1784 3146.4397 3161.6560 3189.3524 3.6289 3.8127 4.0432 2.7425 2.9017 1.8067 2.1369 3.1597 3.1414 1.9045 1.9713 2.1671 1.5285 2.2263 3.0900 2.8505 3.4041 3.6260 2.8221 2.7660 3.1583 2.6823 4.3795 5.1487 6.0515 3.5666 1.9952 1.5690 1.1627 1.3061 1.5051 3.0904 4.1144 2.0361 2.4627 1.2532 1.8928 1.5188 1.7372 1.6868 1.8001 1.3863 2.2912 6.1751 1.3301 2.2089 2.8080 1.7475 2.4323 1.5927 1.6881 2.2366 2.0211 2.3123 2.3483 1.0573 1.1134 3.0542 1.5058 2.0455 1.3552 1.4016 1.5124 1.3034 1.3029 1.1042 1.3511 1.3518 1.3868 1.4396 1.5794 1.4758 1.6218 3.5492 1.2220 1.3195 2.0629 1.1286 1.0791 1.0720 1.0590 1.0432 1.0452 2.1699 1.0746 1.0799 7.6714 6.1390 6.1032 1.0830 1.0702 1.0823 1.0592 1.0363 1.0387 1.0575 1.0600 1.0991 1.1014 1.0882 1.1026 1.1005 1.0998 1.0996 1.0997 1.0871 1.0860 1.0913 1.0959 1.1014 1.0944 0.0005 0.0017 0.0033 0.0057 0.0097 0.0074 0.0138 0.0272 0.0545 0.0458 0.0518 0.0627 0.0477 0.0903 0.1517 0.1518 0.2190 0.2888 0.2713 0.2966 0.4135 0.4111 0.7934 1.0940 1.3550 0.8658 0.5830 0.5015 0.3745 0.4384 0.5215 1.1803 1.6162 0.8323 1.0254 0.5420 0.8957 0.7213 0.8328 0.8530 0.9759 0.7823 1.3112 3.5653 0.7767 1.3668 1.7763 1.1244 1.6022 1.0927 1.1698 1.5898 1.4497 1.7017 1.8156 0.8535 0.9171 2.5780 1.3050 1.7916 1.2069 1.2723 1.3910 1.2133 1.2544 1.0791 1.3600 1.3732 1.4383 1.5020 1.6627 1.5892 1.7641 4.0283 1.3908 1.5023 2.5234 1.4097 1.3586 1.3631 1.3561 1.3382 1.3443 2.8150 1.3950 1.4071 10.7255 9.2028 9.3760 5.2741 5.2971 5.5075 5.4708 5.3975 5.4222 5.5265 5.5547 5.8524 5.9522 5.9064 6.0276 6.1122 6.1132 6.1156 6.1376 6.2021 6.2404 6.3198 6.3921 6.4869 6.5588 0.1877 0.2401 0.3323 0.0477 0.2060 0.1018 0.2634 0.7366 0.2078 0.8464 1.0915 6.5772 2.4558 0.4737 3.6971 0.4081 0.8713 1.1387 0.4249 9.9024 2.2767 7.9194 1.5928 8.4060 1.4340 18.6009 44.5389 28.4288 10.5620 28.8653 27.2997 3.2424 22.1134 8.3570 34.0401 0.2594 34.8708 6.0463 4.5212 14.8443 2.2926 0.1851 16.3405 0.9500 0.3692 16.9763 19.5797 10.5230 12.8753 4.0957 7.6073 0.1825 6.2198 1.9539 5.8257 0.1244 2.9729 14.1895 4.6143 17.8189 19.0462 10.8524 2.3872 0.0577 3.8783 1.9537 1.4872 14.9901 6.0862 1.7689 5.2405 25.3608 3.2155 12.7082 12.2572 7.5968 10.5126 16.6016 0.1016 2.6246 3.2332 11.4044 12.1840 8.1110 15.6122 9.0240 30.4837 0.8560 6.1209 33.1563 71.0928 21.8928 32.1447 30.8751 48.1821 15.2309 43.9755 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