Gaussian 09 GINC-KIMIK2028 CBGUSER 000094795 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:15,14,11,7,5,4,6,8,9,12,13,10,3,2,1/E:(8,9)(10,11)/CRV:12.3,14.1/rA:38OO1NCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3;s3;s2s3s6;s7;s1s8;s1s9;s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12254.inp" -scrdir="/scratch/" chk=000094795.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094795 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 14 15 15 15 12 13 10 8 9 10 5 6 16 17 7 18 19 10 20 21 11 22 23 12 24 25 13 26 27 14 28 29 30 31 32 33 15 34 35 36 37 38 1.43 1.4301 1.2336 1.4629 1.4667 1.3932 1.5335 1.5258 1.098 1.0982 1.5303 1.097 1.097 1.5078 1.0954 1.0955 1.5305 1.0966 1.0967 1.5221 1.094 1.0964 1.5235 1.0908 1.0965 1.5285 1.0968 1.0968 1.0944 1.0964 1.0965 1.0944 1.5203 1.0963 1.0961 1.0948 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 9 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 10 10 20 5 5 5 11 11 22 3 3 3 12 12 24 3 3 3 13 13 26 2 2 3 7 7 7 14 14 28 1 1 1 8 8 30 1 1 1 9 9 32 11 11 11 15 15 34 14 14 14 36 36 37 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 9 10 10 6 16 17 16 17 17 7 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 3 6 6 14 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 111.0413 114.2442 120.0334 125.4674 115.0663 108.5716 108.1339 109.1517 109.353 106.1947 113.5115 108.9632 108.7629 109.3339 109.2799 106.7685 111.1433 109.1637 109.3515 109.1885 108.8431 109.1221 111.2045 109.5615 109.4288 109.762 109.6083 107.1876 110.3976 111.1552 106.4649 110.4326 110.1995 108.0895 110.2476 112.4402 106.2333 109.8567 110.0665 107.8992 124.1236 119.3838 116.4922 111.3355 109.66 109.4842 109.4772 109.6577 107.1314 110.1978 107.9182 109.2454 110.1185 111.4141 107.8511 110.4181 109.2185 107.8721 111.3331 110.0674 107.831 111.4887 109.8606 109.8682 109.0823 109.2209 107.2181 110.9951 110.2674 111.0067 108.0819 108.3113 108.0721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 20 20 21 21 5 5 5 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 11 11 11 34 34 34 35 35 35 1 1 1 1 1 1 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 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 30 31 9 32 33 12 24 25 12 24 25 13 26 27 13 26 27 2 6 2 6 7 18 19 7 18 19 7 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 2 3 2 3 2 3 14 28 29 14 28 29 14 28 29 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 15 34 35 15 34 35 15 34 35 36 37 38 36 37 38 36 37 38 -61.6795 178.0466 61.0378 61.5483 -61.1936 -178.1385 -50.4272 -173.3338 69.1793 135.0605 12.1538 -105.333 50.1129 173.0721 -69.1157 -135.7215 -12.7622 105.05 0.0009 -179.7791 -173.8531 6.3669 -179.1265 58.7834 -57.2509 -56.4956 -178.5857 65.38 58.3161 -63.774 -179.8083 -177.5122 61.992 -57.3237 60.1683 -60.3275 -179.6431 -55.611 -176.1068 64.5775 178.7173 -59.7667 57.4831 -59.3986 62.1174 179.3671 57.1299 178.646 -64.1043 0.2104 -179.9986 120.6916 -59.5174 -120.2789 59.5121 -178.6649 -57.3547 59.9166 59.9362 -178.7536 -61.4824 -57.5358 63.7744 -178.9543 54.8266 173.7658 -66.6084 178.1539 -62.9069 56.7189 -62.497 56.4422 176.068 -54.3341 67.1634 -173.3216 -178.7915 -57.2941 62.2209 62.5356 -175.967 -56.452 -178.6479 -57.5988 60.1231 59.9353 -179.0156 -61.2937 -57.3305 63.7186 -178.5595 -60.2058 -179.948 60.3145 178.2921 58.5499 -61.1876 61.3994 -58.3428 -178.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46137 LenC2= 7743 LenP2D= 24728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.63D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00323 0.00335 0.00363 0.00373 0.00395 0.00497 0.00692 0.00781 0.01121 0.01603 0.01732 0.03399 0.03456 0.03467 0.03470 0.03508 0.03550 0.03572 0.04123 0.04451 0.04778 0.04805 0.04816 0.04834 0.04878 0.04948 0.05160 0.05447 0.05542 0.05597 0.05625 0.05776 0.06250 0.06376 0.08260 0.08398 0.08444 0.08461 0.08468 0.08958 0.09011 0.09145 0.09256 0.09481 0.10959 0.11173 0.11669 0.12148 0.12243 0.12274 0.12296 0.12297 0.12909 0.13047 0.15998 0.16005 0.16110 0.16708 0.17373 0.21592 0.21820 0.21910 0.21931 0.22068 0.22712 0.23185 0.24714 0.26569 0.27550 0.28849 0.29194 0.29327 0.29467 0.29639 0.29892 0.30206 0.30818 0.33714 0.33820 0.33905 0.33980 0.34013 0.34027 0.34038 0.34051 0.34059 0.34077 0.34084 0.34087 0.34111 0.34132 0.34169 0.34203 0.34256 0.34269 0.34273 0.34317 0.34333 0.34366 0.34848 0.34943 0.35783 0.36905 0.39801 0.40514 0.47754 0.85634 RFO step: Lambda=-1.82961975D-08. 1 2 0.00085758 0.00000049 0.00000092 0.00000091 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 2.79266 2.77738 2.40356 2.79831 2.79057 2.63885 2.91860 2.91303 2.09079 2.08976 2.92045 2.09946 2.09944 2.90597 2.09672 2.09797 2.92023 2.09756 2.09761 2.90741 2.08437 2.09552 2.92064 2.08054 2.09740 2.92130 2.09854 2.09851 2.08257 2.09996 2.10214 2.08385 2.91795 2.09616 2.09618 2.09114 2.08937 2.09106 1.92031 1.98549 2.09250 2.20491 1.95851 1.92130 1.92297 1.90650 1.90558 1.84547 1.97154 1.91183 1.91453 1.90429 1.90381 1.85412 1.96169 1.91313 1.91007 1.91442 1.90873 1.85260 1.97786 1.90641 1.90659 1.90772 1.90804 1.85307 1.91807 1.87866 1.90685 1.94833 1.91012 1.90118 1.91644 1.93214 1.90926 1.91520 1.90080 1.88953 2.10891 2.12775 2.04652 1.97776 1.90894 1.90836 1.90548 1.90552 1.85367 1.93753 1.83786 1.91318 1.94107 1.91939 1.91321 1.94111 1.91792 1.84187 1.91307 1.93636 1.91241 1.97207 1.90471 1.90497 1.91221 1.91236 1.85376 1.93703 1.94704 1.93663 1.88122 1.87778 1.88134 -1.03238 -3.13486 1.09155 1.02930 -1.09224 3.13052 -0.93947 -3.06470 1.15653 2.22659 0.10136 -1.96060 0.93360 3.05092 -1.15146 -2.23433 -0.11700 1.96380 -0.02923 3.11443 3.14016 0.00064 -3.13139 1.02522 -1.00350 -1.00414 -3.13071 1.12376 1.02452 -1.10205 -3.13077 -3.11015 1.03927 -0.98583 1.03735 -1.09640 -3.12150 -0.97300 -3.10676 1.15133 -3.13217 -1.00081 1.01912 -1.00137 1.12999 -3.13326 1.01710 -3.13472 -1.11479 0.06134 -3.08234 2.19437 -0.94931 -2.06375 1.07576 -3.13756 -1.00730 1.01575 1.01500 -3.13793 -1.11487 -1.00647 1.12379 -3.13634 0.97216 3.01236 -1.14814 3.05527 -1.18771 0.93498 -1.12186 0.91834 3.04103 -0.96810 1.15626 -3.01258 -3.09557 -0.97121 1.14314 1.12213 -3.03670 -0.92235 -3.13682 -1.00488 1.01404 1.01418 -3.13706 -1.11814 -1.00536 1.12658 -3.13769 -1.04279 -3.14098 1.04413 3.11267 1.01447 -1.08360 1.08540 -1.01280 -3.11087 -0.00005 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00005 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00010 -0.00001 -0.00001 0.00005 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00018 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00005 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00007 0.00004 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0.00001 -0.00003 -0.00002 -0.00001 0.00005 -0.00002 0.00004 -0.00006 0.00000 -0.00002 -0.00003 -0.00007 0.00001 -0.00001 0.00007 0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00005 0.00006 -0.00009 -0.00001 -0.00002 0.00002 0.00002 0.00003 -0.00026 -0.00026 -0.00025 0.00000 0.00007 0.00002 0.00030 0.00037 0.00033 0.00014 0.00005 -0.00018 -0.00027 0.00013 0.00011 0.00015 0.00017 0.00015 0.00018 0.00011 0.00009 0.00013 0.00046 0.00046 0.00053 0.00044 0.00044 0.00051 0.00050 0.00050 0.00057 0.00005 0.00010 0.00005 0.00008 0.00012 0.00008 0.00003 0.00007 0.00003 -0.00035 -0.00026 -0.00037 -0.00028 -0.00038 -0.00029 -0.00006 -0.00007 -0.00006 -0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00007 0.00001 -0.00002 -0.00008 -0.00001 -0.00003 -0.00010 0.00007 0.00004 -0.00002 0.00007 -0.00005 0.00003 -0.00001 -0.00012 -0.00005 0.00002 -0.00009 -0.00002 -0.00013 -0.00012 -0.00014 -0.00015 -0.00014 -0.00015 -0.00011 -0.00010 -0.00012 0.00007 0.00007 0.00007 0.00006 0.00007 0.00007 0.00006 0.00007 0.00007 -0.00027 -0.00005 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00005 0.00000 -0.00002 -0.00004 0.00000 0.00000 0.00008 0.00000 -0.00004 0.00003 0.00000 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00021 0.00002 -0.00001 -0.00002 0.00007 -0.00003 0.00006 -0.00002 -0.00007 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00004 0.00001 -0.00010 0.00007 -0.00004 0.00007 -0.00002 -0.00002 0.00002 -0.00001 -0.00005 -0.00010 0.00000 -0.00002 -0.00011 0.00017 0.00005 -0.00002 0.00004 -0.00004 -0.00006 0.00005 0.00004 0.00001 -0.00007 0.00006 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00005 0.00017 -0.00002 0.00013 -0.00012 -0.00017 0.00002 0.00001 -0.00003 -0.00004 -0.00010 0.00007 0.00010 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00033 0.00039 0.00032 -0.00033 -0.00018 -0.00026 -0.00008 0.00011 0.00006 0.00033 0.00053 0.00047 0.00022 0.00015 0.00020 -0.00023 -0.00029 -0.00024 -0.00007 -0.00008 0.00040 0.00038 0.00013 0.00012 0.00015 0.00013 0.00012 0.00015 0.00013 0.00012 0.00015 0.00101 0.00110 0.00112 0.00101 0.00110 0.00113 0.00109 0.00118 0.00120 -0.00001 0.00005 -0.00003 0.00000 0.00006 -0.00003 -0.00004 0.00002 -0.00006 -0.00091 -0.00090 -0.00093 -0.00091 -0.00099 -0.00097 0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00005 0.00003 0.00003 0.00001 -0.00020 -0.00020 -0.00036 -0.00034 -0.00033 -0.00050 -0.00022 -0.00022 -0.00039 0.00010 -0.00001 0.00009 0.00010 0.00000 0.00010 0.00006 -0.00005 0.00006 -0.00001 0.00004 -0.00002 -0.00003 0.00001 -0.00005 0.00003 0.00008 0.00002 0.00016 0.00015 0.00013 0.00013 0.00013 0.00011 0.00016 0.00016 0.00014 2.79239 2.77733 2.40358 2.79830 2.79057 2.63882 2.91860 2.91303 2.09079 2.08974 2.92044 2.09945 2.09942 2.90593 2.09673 2.09796 2.92019 2.09756 2.09761 2.90749 2.08437 2.09548 2.92067 2.08054 2.09737 2.92127 2.09854 2.09851 2.08257 2.09996 2.10211 2.08384 2.91791 2.09616 2.09618 2.09114 2.08936 2.09106 1.92051 1.98551 2.09249 2.20489 1.95858 1.92127 1.92303 1.90648 1.90551 1.84546 1.97157 1.91182 1.91454 1.90429 1.90380 1.85409 1.96170 1.91317 1.91008 1.91432 1.90880 1.85256 1.97794 1.90639 1.90657 1.90774 1.90803 1.85302 1.91796 1.87866 1.90684 1.94822 1.91030 1.90124 1.91642 1.93218 1.90922 1.91514 1.90085 1.88957 2.10892 2.12768 2.04658 1.97776 1.90896 1.90839 1.90547 1.90551 1.85362 1.93770 1.83784 1.91330 1.94095 1.91923 1.91323 1.94112 1.91788 1.84183 1.91296 1.93644 1.91251 1.97209 1.90469 1.90496 1.91223 1.91236 1.85372 1.93701 1.94705 1.93665 1.88123 1.87776 1.88134 -1.03205 -3.13447 1.09187 1.02897 -1.09242 3.13026 -0.93955 -3.06458 1.15659 2.22692 0.10189 -1.96013 0.93381 3.05107 -1.15126 -2.23455 -0.11729 1.96356 -0.02929 3.11435 3.14056 0.00102 -3.13126 1.02534 -1.00335 -1.00400 -3.13058 1.12391 1.02465 -1.10192 -3.13062 -3.10914 1.04037 -0.98470 1.03837 -1.09530 -3.12038 -0.97191 -3.10558 1.15253 -3.13218 -1.00076 1.01908 -1.00137 1.13005 -3.13329 1.01706 -3.13470 -1.11486 0.06043 -3.08324 2.19344 -0.95022 -2.06474 1.07478 -3.13755 -1.00729 1.01574 1.01497 -3.13795 -1.11492 -1.00644 1.12382 -3.13634 0.97195 3.01216 -1.14850 3.05493 -1.18805 0.93448 -1.12208 0.91812 3.04065 -0.96801 1.15625 -3.01248 -3.09547 -0.97121 1.14324 1.12218 -3.03675 -0.92229 -3.13683 -1.00484 1.01401 1.01415 -3.13705 -1.11819 -1.00533 1.12666 -3.13767 -1.04263 -3.14083 1.04426 3.11280 1.01460 -1.08349 1.08556 -1.01264 -3.11073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000006 0.004230 0.000858 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.895165e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 14 15 15 15 12 13 10 8 9 10 5 6 16 17 7 18 19 10 20 21 11 22 23 12 24 25 13 26 27 14 28 29 30 31 32 33 15 34 35 36 37 38 1.4778 1.4697 1.2719 1.4808 1.4767 1.3964 1.5445 1.5415 1.1064 1.1059 1.5454 1.111 1.111 1.5378 1.1095 1.1102 1.5453 1.11 1.11 1.5385 1.103 1.1089 1.5455 1.101 1.1099 1.5459 1.1105 1.1105 1.102 1.1113 1.1124 1.1027 1.5441 1.1092 1.1092 1.1066 1.1056 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 8 8 9 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 10 10 20 5 5 5 11 11 22 3 3 3 12 12 24 3 3 3 13 13 26 2 2 3 7 7 7 14 14 28 1 1 1 8 8 30 1 1 1 9 9 32 11 11 11 15 15 34 14 14 14 36 36 37 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 9 10 10 6 16 17 16 17 17 7 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 3 6 6 14 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 110.0254 113.76 119.8912 126.3319 112.2143 110.0823 110.1779 109.2344 109.1818 105.7379 112.961 109.5396 109.6943 109.1079 109.0802 106.233 112.3964 109.6144 109.4387 109.6883 109.362 106.1464 113.3233 109.229 109.2394 109.3045 109.3224 106.173 109.8971 107.6391 109.2547 111.6312 109.4421 108.9297 109.8041 110.7032 109.3927 109.7328 108.9078 108.2619 120.8319 121.9111 117.2569 113.3173 109.3741 109.3408 109.1761 109.1782 106.2077 111.0123 105.3018 109.6169 111.2151 109.973 109.6189 111.2173 109.8886 105.5315 109.6108 110.9453 109.5732 112.9911 109.1316 109.1468 109.5616 109.5702 106.2124 110.9836 111.557 110.9608 107.7862 107.589 107.7928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 12 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 20 20 21 21 5 5 5 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 11 11 11 34 34 34 35 35 1 1 1 1 1 1 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 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 12 12 12 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 30 31 9 32 33 12 24 25 12 24 25 13 26 27 13 26 27 2 6 2 6 7 18 19 7 18 19 7 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 2 3 2 3 2 3 14 28 29 14 28 29 14 28 29 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 15 34 35 15 34 35 15 34 35 36 37 38 36 37 38 36 37 -59.151 -179.6143 62.5414 58.9744 -62.5806 179.3654 -53.8277 -175.5942 66.2642 127.5741 5.8076 -112.3341 53.4911 174.805 -65.9739 -128.0174 -6.7036 112.5175 -1.6746 178.4438 179.918 0.0364 -179.4157 58.7408 -57.4963 -57.5328 -179.3763 64.3865 58.7009 -63.1426 -179.3798 -178.1987 59.546 -56.4836 59.436 -62.8193 -178.8489 -55.7488 -178.0041 65.9663 -179.4602 -57.3422 58.3911 -57.3742 64.7438 -179.5228 58.2758 -179.6062 -63.8729 3.5148 -176.605 125.7282 -54.3916 -118.244 61.6363 -179.7687 -57.7142 58.1984 58.1553 -179.7901 -63.8776 -57.6663 64.3882 -179.6992 55.7004 172.5953 -65.7836 175.0541 -68.0509 53.5702 -64.2777 52.6172 174.2384 -55.4683 66.2486 -172.608 -177.363 -55.6462 65.4973 64.293 -173.9901 -52.8467 -179.7266 -57.5752 58.0999 58.1084 -179.7401 -64.065 -57.6031 64.5484 -179.7765 -59.7472 -179.965 59.8244 178.3427 58.1249 -62.0857 62.1887 -58.0291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,14,11,7,5,4,6,8,9,12,13,10,3,2,1/E:(8,9)(10,11)/CRV:12.3,14.1/rA:38OO1NCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3;s3;s2s3s6;s7;s1s8;s1s9;s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.945716 0.000000 2.817806 2.321833 0.000000 6.475862 2.686102 3.782753 0.000000 7.576979 4.216948 5.041434 1.533484 0.000000 5.049052 2.370747 2.467466 1.525835 2.581157 0.000000 8.962442 5.073316 6.330936 2.562366 1.530296 3.942627 0.000000 2.421708 2.828012 1.462852 4.975583 6.351817 3.830309 7.534706 0.000000 2.426186 3.676515 1.466663 4.437986 5.385435 2.924287 6.832376 2.460294 0.000000 4.176809 1.233602 1.393168 2.502253 3.899395 1.507785 5.063311 2.474048 2.542290 0.000000 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13230 0.85946 0.94272 0.88175 1.12679 0.99707 1.32372 0.33793 0.16332 0.45836 1.13244 0.85926 0.96834 0.84927 1.30468 1.06971 1.03384 0.43968 0.21728 0.37783 1.15917 0.83110 0.81768 0.68561 0.95887 0.95287 1.18105 0.07050 0.06344 0.42336 1.17424 0.81418 0.72366 0.61170 0.84861 0.89240 0.93626 0.03147 0.10859 0.23933 1.17427 0.81418 0.72393 0.60509 0.87004 0.88522 0.91752 0.05143 0.14731 0.19575 1.17419 0.81412 0.72541 0.63345 0.88102 0.90588 0.92334 0.11793 0.18044 0.20691 1.17426 0.81420 0.72568 0.60231 0.86650 0.88506 0.92288 0.04461 0.13517 0.21337 1.17423 0.81422 0.73455 0.60176 0.82122 0.91201 0.94159 0.06005 0.14533 0.16955 1.17424 0.81421 0.73556 0.61324 0.94312 0.79925 0.92913 0.11976 0.08345 0.16865 1.17449 0.81409 0.78877 0.20948 0.88057 0.88449 0.74214 0.05481 0.05313 0.16340 1.17427 0.81421 0.72641 0.59581 0.86911 0.88297 0.92001 0.03919 0.13815 0.20109 1.17433 0.81417 0.74688 0.58690 0.94306 0.75936 0.92009 0.16716 0.05850 0.14650 1.17433 0.81417 0.74669 0.58172 0.79075 0.88446 0.94739 0.07479 0.13439 0.15916 1.17426 0.81425 0.72609 0.58866 0.86458 0.88722 0.92353 0.05049 0.13437 0.20837 1.17422 0.81433 0.72672 0.66860 0.89718 0.90323 0.92197 0.17494 0.19011 0.23248 0.51607 0.26738 0.51549 0.26555 0.51983 0.29020 0.51986 0.29236 0.51598 0.25423 0.51580 0.25495 0.51881 0.28037 0.51875 0.28272 0.50867 0.22956 0.51680 0.25625 0.51874 0.23923 0.51663 0.25030 0.51914 0.28718 0.51914 0.28752 0.51880 0.25348 0.51889 0.28199 0.51858 0.28703 0.51893 0.25605 0.51952 0.27846 0.51959 0.27789 0.51578 0.27318 0.51635 0.26589 0.51577 0.27294 0.0776 2.7886 0.1372 2.7931 -99.6943 -97.5173 -90.5346 -1.1257 -0.9243 0.2033 -3.7789 -1.6019 5.3808 -1.1257 -0.9243 0.2033 11.8265 14.3347 1.4090 29.4565 -52.4234 -5.7371 21.4095 -2.6041 1.1455 3.0637 -10233.7661 -667.9205 -208.9913 -181.2272 -37.8670 67.7186 -1.6214 -0.3674 -1.6793 -1661.8970 -1580.8511 -139.2833 14.9723 1.7621 4.5491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,14,11,7,5,4,6,8,9,12,13,10,3,2,1/E:(8,9)(10,11)/CRV:12.3,14.1/rA:38OO1NCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3;s3;s2s3s6;s7;s1s8;s1s9;s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.926797 0.000000 2.879971 2.321278 0.000000 6.563777 2.819731 3.840282 0.000000 7.624009 4.354817 5.064690 1.544458 0.000000 5.125933 2.459736 2.506323 1.541507 2.561604 0.000000 9.039296 5.254067 6.389973 2.576036 1.545433 3.946695 0.000000 2.486271 2.793061 1.480801 5.047300 6.399017 3.883763 7.623155 0.000000 2.488563 3.708317 1.476708 4.510355 5.404940 2.980867 6.880765 2.476998 0.000000 4.209155 1.271907 1.396420 2.558783 3.934586 1.537775 5.134678 2.490738 2.564000 0.000000 10.173531 6.730020 7.645906 3.960822 2.582136 5.143736 1.545318 8.961756 7.935236 6.480420 0.000000 1.477811 3.977023 2.471962 6.095502 7.354973 4.841008 8.638958 1.538535 2.892811 3.603665 9.914206 0.000000 1.469728 4.655344 2.473029 5.677923 6.538921 4.177421 8.016522 2.889731 1.545539 3.659337 9.029222 2.414861 0.000000 11.565891 7.785061 8.961787 5.158448 3.965656 6.491892 2.582424 10.205467 9.368682 7.717033 1.545884 11.203313 10.474734 0.000000 12.730058 9.213190 10.222122 6.501125 5.158706 7.720297 3.961067 11.528105 10.484544 9.041885 2.576573 12.477419 11.553342 1.544114 0.000000 6.951523 2.774562 4.094655 1.106398 2.186997 2.173493 2.811421 5.143270 4.909831 2.794962 4.259439 6.385073 6.210794 5.284347 6.692291 0.000000 6.717785 2.680010 4.103852 1.105854 2.187814 2.172409 2.821775 5.148993 4.958248 2.764904 4.261353 6.080048 5.931196 5.292979 6.694146 1.763733 0.000000 7.513737 4.772540 5.217589 2.183440 1.110985 2.797554 2.178701 6.598186 5.391593 4.219263 2.804371 7.350064 6.325762 4.249495 5.268950 3.102122 2.543643 0.000000 7.713488 4.826747 5.201749 2.185431 1.110975 2.790114 2.178333 6.587007 5.333491 4.234140 2.810997 7.598029 6.577145 4.251289 5.276381 2.553124 3.103905 1.777251 0.000000 5.257205 3.201711 2.762315 2.180737 2.803802 1.109539 4.240218 4.170808 2.851844 2.178414 5.274029 5.195301 4.244280 6.677995 7.811028 2.525367 3.090520 3.144270 2.572964 0.000000 4.965543 3.159131 2.807423 2.178962 2.777017 1.110199 4.227324 4.215272 2.947404 2.174699 5.245724 4.847372 3.833492 6.660219 7.782143 3.090613 2.543385 2.551636 3.090041 1.774466 0.000000 9.161998 5.180785 6.558244 2.798198 2.179528 4.236228 1.109982 7.697191 7.191150 5.243963 2.180406 8.636502 8.208512 2.813331 4.250506 3.120293 2.588773 2.536880 3.094088 4.775977 4.432051 0.000000 9.330744 5.240525 6.551505 2.806616 2.179682 4.235695 1.110008 7.694897 7.150953 5.263013 2.180657 8.854579 8.406381 2.809800 4.251140 2.586419 3.148883 3.094464 2.530680 4.423855 4.764199 1.774979 0.000000 3.449436 2.280035 2.097436 4.932546 6.401955 4.050302 7.464071 1.102999 3.401858 2.518600 8.892222 2.198825 3.865981 10.023648 11.418943 4.918758 4.864012 6.683228 6.719942 4.516747 4.499201 7.423330 7.465238 0.000000 2.772357 3.475022 2.122599 5.628892 6.945626 4.456871 8.174248 1.108899 2.782854 3.160480 9.494099 2.175431 3.328207 10.741363 12.051895 5.571525 5.881228 7.243898 6.985636 4.499925 4.914556 8.356188 8.140789 1.799956 0.000000 3.433118 3.961137 2.131281 4.016926 4.651035 2.497974 6.177500 3.426624 1.100975 2.697874 7.099627 3.873166 2.179420 8.579488 9.611680 4.559117 4.575046 4.540480 4.508745 2.237306 2.263829 6.563055 6.542713 4.216236 3.791901 0.000000 2.769677 4.292110 2.121549 5.127365 5.987447 3.649609 7.447818 2.782115 1.109899 3.225874 8.474554 3.329275 2.175385 9.904554 10.999286 5.348790 5.709210 6.097147 5.744667 3.233016 3.813456 7.868277 7.601831 3.773216 2.628775 1.791608 0.000000 10.239321 7.047257 7.737743 4.253817 2.811010 5.261373 2.181694 9.098036 7.885550 6.667766 1.110502 10.095539 9.054520 2.179624 2.804345 4.463157 4.798084 3.124662 2.582384 5.155318 5.415690 3.096968 2.539477 9.125819 9.525155 7.005089 8.304326 0.000000 10.089958 7.004050 7.746799 4.250132 2.814264 5.265304 2.181248 9.102721 7.926685 6.655275 1.110482 9.907941 8.875923 2.179635 2.800396 4.793211 4.451131 2.578727 3.141353 5.464863 5.130272 2.535219 3.096830 9.093382 9.712823 7.029383 8.553724 1.776177 0.000000 2.063500 4.714932 3.433853 7.053035 8.369187 5.854216 9.611105 2.192882 3.875120 4.526059 10.926915 1.102049 3.336767 12.182523 13.488702 7.253244 7.001847 8.408703 8.613297 6.187754 5.925534 9.581877 9.768714 2.610232 2.482754 4.906160 4.119718 11.115159 10.954164 0.000000 2.126380 3.902004 2.775435 5.926862 7.160604 4.780864 8.389495 2.184025 3.303265 3.621094 9.654770 1.111253 2.685454 10.909715 12.180248 6.345523 5.738072 7.046455 7.545795 5.336632 4.627624 8.265622 8.701040 2.504904 3.096574 4.087869 4.011423 9.942908 9.567013 1.808807 0.000000 2.123659 4.606887 2.776364 5.483199 6.294412 4.087285 7.727740 3.303410 2.186368 3.676978 8.716721 2.688257 1.112406 10.137889 11.204056 6.163925 5.574183 5.937995 6.486249 4.388611 3.517873 7.803386 8.230439 4.080258 4.012997 2.488646 3.095295 8.853038 8.462088 3.668944 2.477588 0.000000 2.060110 5.671124 3.432603 6.426718 7.116949 4.902097 8.637953 3.872289 2.196178 4.597596 9.525214 3.341340 1.102727 11.017174 11.999009 6.985111 6.776065 6.839314 7.032569 4.790243 4.481378 8.912589 9.063069 4.901224 4.118761 2.567523 2.478746 9.459128 9.320536 4.113711 3.670169 1.809794 0.000000 11.660411 7.731603 9.079758 5.269111 4.250213 6.669156 2.805924 10.257712 9.597086 7.786864 2.178108 11.199118 10.621304 1.109240 2.182121 5.449701 5.168830 4.443014 4.782863 7.027621 6.790613 2.580062 3.125455 9.989632 10.876921 8.859771 10.222234 3.093341 2.534898 12.156916 10.812861 10.195104 11.233185 0.000000 11.792935 7.776009 9.075857 5.276340 4.250799 6.669462 2.810273 10.257927 9.565942 7.801823 2.178312 11.369235 10.773390 1.109248 2.182239 5.167296 5.474976 4.781792 4.437914 6.792748 7.011117 3.138114 2.580934 10.024147 10.714190 8.842684 10.017396 2.531812 3.093490 12.306294 11.150456 10.523995 11.350264 1.774235 0.000000 12.824581 9.484250 10.331790 6.722033 5.317181 7.839964 4.285201 11.674282 10.489335 9.216588 2.843240 12.662482 11.615472 2.198315 1.106585 6.860108 7.083734 5.486686 5.200320 7.773202 7.939051 4.816075 4.477668 11.640006 12.116425 9.584831 10.911042 2.617960 3.161185 13.681782 12.449638 11.352128 11.989422 3.108574 2.548978 0.000000 13.697709 9.986318 11.138340 7.355400 6.098895 8.651497 4.781009 12.402149 11.474656 9.912625 3.540210 13.379878 12.555505 2.204839 1.105646 7.468314 7.473837 6.260205 6.264918 8.778776 8.755953 4.940084 4.938821 12.228047 12.928771 10.631801 11.990779 3.820290 3.817750 14.370484 13.064774 12.194375 13.035863 2.530867 2.530402 1.787304 0.000000 12.702534 9.447642 10.335584 6.716490 5.317091 7.840077 4.282383 11.674331 10.518494 9.204069 2.843473 12.509288 11.474250 2.197994 1.106543 7.076648 6.848337 5.192729 5.500078 7.981084 7.744256 4.470024 4.814071 11.610190 12.261743 9.601369 11.101195 3.168169 2.614003 13.546971 12.146511 11.046523 11.878667 2.547809 3.108404 1.785782 1.787345 0.000000 1.9767787 0.1415175 0.1348345 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= 185 185 185 185 185 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 9316 NPrTT= 46137 LenC2= 7686 LenP2D= 24528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.80D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 185 185 185 185 185 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -674.977333148271 -674.971492137905 0.005841010366 -675.231342106766 -0.259849968861 -675.190259645739 0.041082461027 -675.343184491765 -0.152924846026 -675.365315090062 -0.022130598298 -675.366109124057 -0.000794033994 -675.366195770700 -0.000086646643 -675.366208849317 -0.000013078617 -675.366407078391 -0.000198229073 -675.366407365247 -0.000000286856 -675.366407307999 0.000000057248 -675.366407460995 -0.000000152996 -675.366407481112 -0.000000020118 -675.366407481490 -0.000000000377 -675.366407481501 -0.000000000012 -675.366407481517 -0.000000000016 -675.366407482 17 6.728656401168e+02 -3.562904712659e+03 1.220050538194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.05188023e-02 1.09712178e+00 5.39860135e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029624700 0.012873356 0.007953053 0.005864606 -0.052691022 -0.008176739 -0.011927534 -0.005990742 -0.012144295 -0.007951472 -0.004380693 -0.002054042 0.008935628 -0.000875481 0.001340621 -0.009705046 0.004616464 0.000199527 0.004902398 0.008363380 0.001593817 0.000572750 -0.003895188 0.002846367 -0.003749691 -0.003791381 0.002386058 0.005341235 0.037739102 0.006281020 0.000357609 -0.011214132 -0.001164202 0.000196939 -0.013674246 -0.001296971 -0.006138338 0.009487457 0.002299807 -0.000407418 0.005754666 -0.000178960 -0.006721003 -0.001570926 -0.000162378 0.000935385 -0.005140220 0.002853761 0.002059869 -0.004522002 -0.003301080 -0.000499818 0.006768782 -0.005896517 -0.001718599 0.005853047 0.006909655 -0.000355992 0.008258964 0.005431131 0.000044053 0.009343559 -0.003078040 -0.000316700 -0.004788864 -0.006287760 -0.000756023 -0.006012858 0.005225090 -0.006855161 -0.003687503 -0.001146482 0.008930901 -0.003563672 0.006411397 -0.006433497 0.001187377 -0.001405983 0.005445990 0.006185480 0.008435047 0.000124713 0.004743231 0.006384954 0.000160757 0.005840344 -0.005529085 0.006145446 -0.000614705 0.001850820 -0.006101836 -0.002080169 -0.009571956 -0.007221403 0.000205236 -0.009365292 0.004398383 0.004197833 0.002760092 0.001387432 -0.005358986 -0.005820242 0.000843590 -0.006111625 0.005254251 -0.000878355 0.004658792 0.005650210 -0.008183384 -0.001419102 -0.000418973 -0.000351115 0.005306444 -0.005067681 0.052691022 0.008636456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -675.379001469805 -675.379028860743 -0.000027390938 -675.379028767268 0.000000093475 -675.379028982599 -0.000000215331 -675.379029026000 -0.000000043402 -675.379029039451 -0.000000013451 -675.379029039688 -0.000000000237 -675.379029039675 0.000000000013 -675.379029040 8 6.719029008325e+02 -3.536813779324e+03 1.207618186174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 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 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 -18.769478 -18.725384 -14.032476 -9.995043 -9.954242 -9.948387 -9.947076 -9.931775 -9.907620 -9.887147 -9.885988 -9.885258 -9.883552 -9.883412 -9.877224 -0.946867 -0.935758 -0.851852 -0.729514 -0.715973 -0.705602 -0.674182 -0.652338 -0.614831 -0.598961 -0.565448 -0.541168 -0.513468 -0.508823 -0.493722 -0.447832 -0.435785 -0.431915 -0.428150 -0.425024 -0.410524 -0.401493 -0.383155 -0.375362 -0.372914 -0.364570 -0.361165 -0.346653 -0.337589 -0.332469 -0.327851 -0.322746 -0.311760 -0.309358 -0.291780 -0.290113 -0.276715 -0.275657 -0.270329 -0.269763 -0.263069 -0.225093 -0.197370 -0.195331 -0.019596 0.042774 0.075864 0.078177 0.084787 0.092248 0.094036 0.099606 0.105890 0.112658 0.119297 0.121619 0.126770 0.138790 0.143855 0.145829 0.153011 0.156763 0.162986 0.165887 0.167903 0.174987 0.177887 0.181624 0.185900 0.190838 0.192444 0.195372 0.199291 0.204128 0.208363 0.221830 0.226048 0.226798 0.237661 0.246569 0.249429 0.254023 0.266290 0.272788 0.279464 0.281717 0.287636 0.293675 0.301874 0.308023 0.310659 0.326366 0.327245 0.332394 0.340808 0.346297 0.355061 0.360380 0.372269 0.378025 0.386753 0.404538 0.410392 0.428360 0.437292 0.450468 0.454009 0.463378 0.472767 0.483355 0.496009 0.514264 0.519703 0.521831 0.533512 0.543567 0.560848 0.590101 0.658988 0.670898 0.681930 0.725715 0.782484 0.810329 0.833972 0.855268 0.860487 0.871703 0.887013 0.904027 0.905867 0.941273 0.943680 0.956634 0.959342 0.977673 0.987706 0.996950 1.004400 1.013552 1.044384 1.060142 1.066112 1.082604 1.086720 1.096259 1.103290 1.115106 1.121361 1.135169 1.154130 1.157507 1.165489 1.184636 1.195132 1.205171 1.225052 1.233546 1.263521 1.332752 1.393062 1.453220 1.478245 1.544951 1.680610 1.692038 22.424113 22.460460 22.519760 22.533590 22.572601 22.587991 22.609949 22.636735 22.644569 22.671415 22.690276 22.693477 31.506563 41.510000 41.563182 29.118327 29.117741 22.046419 15.958321 15.958700 15.958672 15.957470 15.957167 15.956188 15.958196 15.957631 15.958937 15.958538 15.957867 15.957732 2.311255 2.502243 2.155325 1.343763 1.468926 1.423097 1.534538 1.591209 1.470383 1.588517 1.528100 1.475007 1.281894 1.195543 1.319311 1.338553 1.190665 1.096017 1.538779 1.070538 0.990159 1.224137 1.252694 1.090853 1.088662 1.223210 1.325487 1.740798 1.128011 1.210121 1.380159 1.326615 1.496013 1.404680 1.175112 1.250141 1.187873 1.068683 1.668026 1.375019 1.524234 2.184452 2.357490 2.077256 2.082430 2.061499 1.093235 1.127116 1.065417 1.066247 1.365713 1.120839 1.391789 1.438886 1.151142 1.258349 1.098616 1.386226 1.303746 1.276181 1.182959 1.268744 1.162401 1.334032 1.261078 1.316109 1.394127 0.845373 1.314238 1.345279 1.394164 1.160003 1.095711 1.326323 1.325577 1.654005 1.379618 1.415533 1.258464 1.683731 1.579215 1.332258 1.893213 1.507679 1.229114 1.270973 1.422597 1.774442 1.366737 1.777038 1.086180 1.771676 1.642336 1.426874 1.471578 1.828399 1.876935 1.800599 1.836980 1.750344 2.077421 1.869823 1.951584 2.335745 2.189036 2.534929 2.266361 1.568992 1.899153 2.058702 2.729101 2.208815 3.131533 1.847997 1.618571 1.736013 2.131276 2.084229 2.021533 2.424570 2.418004 2.269976 2.287115 2.643565 2.915478 2.978584 2.856481 2.799584 2.837958 3.052302 2.841243 2.898280 2.790070 2.962168 3.071452 3.078222 2.616993 2.834366 3.053487 3.083492 2.722149 2.551667 2.916138 2.598783 2.580448 2.650719 2.630496 2.598740 2.666626 2.852039 2.604546 2.662663 2.611123 2.564092 2.674285 2.626469 2.716679 2.797907 2.641648 2.765833 3.478704 3.165876 2.848382 2.947689 5.187243 5.167704 57.407465 57.406420 57.414373 57.411766 57.412904 57.376279 57.407457 57.389850 57.395050 57.380505 57.379229 57.371722 80.072750 105.847522 105.845268 6.719029008325D+02 PT2010.600S 2017-06-21T03:38:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.223418 -0.252314 -0.143651 -0.380446 -0.384727 -0.562679 -0.384043 -0.374497 -0.380601 0.234629 -0.361221 -0.316936 -0.307846 -0.371829 -0.703783 0.216551 0.218960 0.189966 0.187778 0.229799 0.229253 0.200817 0.198532 0.261769 0.226945 0.242025 0.233069 0.193688 0.193334 0.227718 0.199122 0.194385 0.225027 0.202022 0.202521 0.211038 0.217759 0.211285 0.00000 -9.94839 -9.94708 -9.93178 -9.90762 -9.88715 -9.88599 -9.88526 -9.88355 -9.88341 -9.87722 -0.94687 -0.93576 -0.85185 -0.72951 -0.71597 -0.70560 -0.67418 -0.65234 -0.61483 -0.59896 -0.56545 -0.54117 -0.51347 -0.50882 -0.49372 -0.44783 -0.43579 -0.43191 -0.42815 -0.42502 -0.41052 -0.40149 -0.38316 -0.37536 -0.37291 -0.36457 -0.36117 -0.34665 -0.33759 -0.33247 -0.32785 -0.32275 -0.31176 -0.30936 -0.29178 -0.29011 -0.27671 -0.27566 -0.27033 -0.26976 -0.26307 -0.22509 -0.19737 -0.19533 -0.01960 0.04277 0.07586 0.07818 0.08479 0.09225 0.09404 0.09961 0.10589 0.11266 0.11930 0.12162 0.12677 0.13879 0.14386 0.14583 0.15301 0.15676 0.16299 0.16589 0.16790 0.17499 0.17789 0.18162 0.18590 0.19084 0.19244 0.19537 0.19929 0.20413 0.20836 0.22183 0.22605 0.22680 0.23766 0.24657 0.24943 0.25402 0.26629 0.27279 0.27946 0.28172 0.28764 0.29367 0.30187 0.30802 0.31066 0.32637 0.32724 0.33239 0.34081 0.34630 0.35506 0.36038 0.37227 0.37802 0.38675 0.40454 0.41039 0.42836 0.43729 0.45047 0.45401 0.46338 0.47277 0.48335 0.49601 0.51426 0.51970 0.52183 0.53351 0.54357 0.56085 0.59010 0.65899 0.67090 0.68193 0.72572 0.78248 0.81033 0.83397 0.85527 0.86049 0.87170 0.88701 0.90403 0.90587 0.94127 0.94368 0.95663 0.95934 0.97767 0.98771 0.99695 1.00440 1.01355 1.04438 1.06014 1.06611 1.08260 1.08672 1.09626 1.10329 1.11511 1.12136 1.13517 1.15413 1.15751 1.16549 1.18464 1.19513 1.20517 1.22505 1.23355 1.26352 1.33275 1.39306 1.45322 1.47824 1.54495 1.68061 1.69204 22.42411 22.46046 22.51976 22.53359 22.57260 22.58799 22.60995 22.63674 22.64457 22.67141 22.69028 22.69348 31.50656 41.51000 41.56318 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 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1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13243 0.85934 0.95077 0.90120 1.08949 0.97631 1.33322 0.33741 0.18893 0.47600 1.13251 0.85921 0.97036 0.86731 1.30810 1.03428 1.03663 0.46008 0.22965 0.38661 1.15921 0.83109 0.81920 0.69729 0.95494 0.94953 1.17082 0.07460 0.07755 0.41764 1.17428 0.81421 0.72321 0.62479 0.83996 0.88669 0.93343 0.03547 0.10780 0.24362 1.17431 0.81421 0.72265 0.62142 0.86259 0.87797 0.91087 0.05149 0.14590 0.18460 1.17426 0.81415 0.72296 0.65548 0.86717 0.89353 0.91637 0.11655 0.17868 0.19798 1.17431 0.81422 0.72386 0.61874 0.85768 0.87876 0.91581 0.04543 0.13913 0.20468 1.17428 0.81423 0.73326 0.61834 0.81139 0.90995 0.92960 0.06253 0.14688 0.16487 1.17429 0.81424 0.73387 0.62743 0.93788 0.78741 0.92251 0.12375 0.07888 0.17221 1.17458 0.81410 0.78864 0.25212 0.86975 0.86372 0.73312 0.04891 0.04359 0.16844 1.17432 0.81423 0.72477 0.61199 0.85948 0.87695 0.91254 0.04057 0.14179 0.19515 1.17442 0.81417 0.74621 0.60474 0.93902 0.73022 0.91555 0.16949 0.05807 0.15055 1.17441 0.81418 0.74574 0.59935 0.77753 0.87670 0.93136 0.07746 0.13845 0.15568 1.17431 0.81428 0.72448 0.60724 0.85279 0.87968 0.91644 0.05114 0.13803 0.19831 1.17427 0.81436 0.72496 0.68411 0.88757 0.89540 0.91544 0.17547 0.19232 0.23261 0.51214 0.27103 0.51158 0.26570 0.51378 0.30257 0.51387 0.30186 0.51032 0.26138 0.50986 0.26453 0.51337 0.29389 0.51338 0.29434 0.50275 0.23210 0.51154 0.26419 0.51518 0.24993 0.51113 0.25932 0.51357 0.30040 0.51356 0.30042 0.51502 0.26163 0.51221 0.28731 0.51192 0.29697 0.51502 0.26398 0.51410 0.29010 0.51411 0.29010 0.51097 0.27987 0.51138 0.27283 0.51099 0.27980 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.245098 -0.284743 -0.151850 -0.383468 -0.366008 -0.537126 -0.372619 -0.365330 -0.372461 0.243013 -0.351794 -0.302433 -0.290862 -0.356701 -0.696502 0.216828 0.222723 0.183652 0.184271 0.228301 0.225616 0.192736 0.192279 0.265142 0.224264 0.234888 0.229544 0.186031 0.186022 0.223347 0.200474 0.191112 0.221004 0.195800 0.195789 0.209156 0.215788 0.209213 0.00000 -1.30678341e-01 1.12357311e+00 2.04535587e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3322 2.8558 0.5199 2.9217 -100.2791 -98.1363 -91.2976 -1.3366 0.7346 -0.1195 -3.7081 -1.5653 5.2734 -1.3366 0.7346 -0.1195 -2.0302 16.1819 3.5372 25.1383 -53.0949 3.3235 20.1073 -2.2789 3.6125 3.7347 -10377.3678 -695.0333 -220.0370 -212.9659 12.9845 83.2565 -6.1866 2.0197 -0.9019 -1709.6387 -1626.0638 -145.7410 20.6740 6.7252 7.3022 0 -675.379029 9.268E-9 1.261E-5 -2.7569092,-1.1637486,3.9206578,-0.9937199,0.5461875,-0.0888305 C01 [X(C12H23N1O2)] -0.1306783 1.1235731 0.2045356 @ -0.000018561 -0.000048034 -0.000024363 -0.000011185 -0.000016198 0.000008158 -0.000002378 -0.000002601 -0.000003729 -0.000005377 0.000013097 -0.000007843 -0.000001381 -0.000011392 -0.000002034 0.000017102 -0.000032867 -0.000015845 -0.000012231 0.000016849 -0.000002299 0.000013222 -0.000020843 0.000025163 -0.000006865 -0.000006142 0.000008277 0.000017412 0.000054612 0.000008291 0.000006242 -0.000016153 -0.000002635 0.000012312 0.000061464 0.000002862 -0.000002868 0.000026203 -0.000001744 -0.000005525 0.000013426 -0.000001723 0.000006464 -0.000008832 -0.000005521 -0.000003093 0.000004642 0.000001209 0.000007837 -0.000001730 0.000009051 -0.000000159 -0.000002893 0.000002311 -0.000000498 -0.000000521 -0.000007071 0.000001585 -0.000005086 0.000002683 -0.000005213 0.000004085 0.000010636 0.000002751 -0.000002614 0.000003945 0.000000569 0.000000920 -0.000003559 0.000000085 0.000001490 -0.000003861 -0.000015482 0.000002594 -0.000004127 0.000004613 0.000003394 -0.000001368 -0.000005778 -0.000004158 -0.000009520 -0.000003115 0.000001697 -0.000007304 -0.000001273 -0.000000159 0.000000491 -0.000002916 0.000001229 0.000012661 -0.000001125 -0.000007856 0.000011297 0.000004574 -0.000010139 0.000013350 0.000005893 -0.000005691 0.000002662 0.000001932 -0.000000307 0.000000670 0.000000179 0.000000010 -0.000005379 0.000000462 -0.000000528 -0.000008450 0.000003032 0.000001807 -0.000003484 -0.000001243 -0.000002776 -0.000001857 190.13389999999993 AuxInfo=1/0/N:15,14,11,7,5,4,6,8,9,12,13,10,3,2,1/E:(8,9)(10,11)/CRV:12.3,14.1/rA:38OO1NCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3;s3;s2s3s6;s7;s1s8;s1s9;s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000094795 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,14,11,7,5,4,6,8,9,12,13,10,3,2,1/E:(8,9)(10,11)/CRV:12.3,14.1/rA:38OO1NCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3;s3;s2s3s6;s7;s1s8;s1s9;s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29208.inp" -scrdir="/scratch/" chk=000094795-Freq.chk nprocshared=4 mem=3GB #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 000094795 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000063 0.000017 0.022205 0.007156 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.750512e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 981.9136873977 196 452 196 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,14,11,7,5,4,6,8,9,12,13,10,3,2,1/E:(8,9)(10,11)/CRV:12.3,14.1/rA:38OO1NCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3;s3;s2s3s6;s7;s1s8;s1s9;s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.926798 0.000000 2.879971 2.321278 0.000000 6.563776 2.819731 3.840282 0.000000 7.624009 4.354816 5.064691 1.544458 0.000000 5.125933 2.459736 2.506324 1.541507 2.561604 0.000000 9.039296 5.254067 6.389974 2.576036 1.545434 3.946696 0.000000 2.486271 2.793062 1.480800 5.047299 6.399016 3.883762 7.623155 0.000000 2.488563 3.708317 1.476709 4.510354 5.404939 2.980866 6.880765 2.476998 0.000000 4.209154 1.271908 1.396420 2.558783 3.934586 1.537775 5.134678 2.490737 2.563999 0.000000 10.173531 6.730020 7.645907 3.960822 2.582137 5.143736 1.545318 8.961756 7.935235 6.480420 0.000000 1.477810 3.977023 2.471961 6.095501 7.354972 4.841007 8.638958 1.538535 2.892811 3.603665 9.914206 0.000000 1.469727 4.655344 2.473029 5.677922 6.538921 4.177421 8.016522 2.889731 1.545538 3.659337 9.029222 2.414861 0.000000 11.565890 7.785060 8.961787 5.158448 3.965655 6.491892 2.582423 10.205466 9.368681 7.717033 1.545884 11.203312 10.474734 0.000000 12.730057 9.213189 10.222122 6.501125 5.158705 7.720297 3.961067 11.528104 10.484543 9.041885 2.576573 12.477418 11.553341 1.544114 0.000000 6.951523 2.774562 4.094655 1.106398 2.186996 2.173493 2.811420 5.143270 4.909831 2.794963 4.259438 6.385073 6.210794 5.284346 6.692290 0.000000 6.717785 2.680011 4.103853 1.105854 2.187813 2.172410 2.821775 5.148993 4.958248 2.764905 4.261353 6.080047 5.931196 5.292979 6.694146 1.763733 0.000000 7.513736 4.772539 5.217589 2.183440 1.110985 2.797554 2.178701 6.598186 5.391592 4.219263 2.804371 7.350063 6.325762 4.249495 5.268950 3.102121 2.543642 0.000000 7.713488 4.826748 5.201750 2.185431 1.110976 2.790114 2.178334 6.587007 5.333491 4.234140 2.810997 7.598029 6.577145 4.251289 5.276380 2.553124 3.103905 1.777252 0.000000 5.257204 3.201711 2.762315 2.180737 2.803802 1.109538 4.240218 4.170807 2.851843 2.178414 5.274029 5.195300 4.244280 6.677995 7.811027 2.525367 3.090520 3.144270 2.572964 0.000000 4.965543 3.159132 2.807424 2.178962 2.777016 1.110199 4.227324 4.215272 2.947404 2.174699 5.245724 4.847372 3.833492 6.660219 7.782143 3.090613 2.543386 2.551636 3.090040 1.774466 0.000000 9.161998 5.180785 6.558244 2.798198 2.179528 4.236228 1.109982 7.697190 7.191149 5.243963 2.180406 8.636502 8.208512 2.813331 4.250506 3.120292 2.588772 2.536879 3.094087 4.775977 4.432051 0.000000 9.330745 5.240526 6.551506 2.806617 2.179683 4.235695 1.110009 7.694897 7.150953 5.263013 2.180658 8.854579 8.406382 2.809799 4.251139 2.586419 3.148884 3.094465 2.530681 4.423856 4.764200 1.774979 0.000000 3.449435 2.280036 2.097435 4.932546 6.401955 4.050302 7.464071 1.102999 3.401858 2.518601 8.892223 2.198825 3.865981 10.023648 11.418943 4.918758 4.864013 6.683228 6.719942 4.516747 4.499202 7.423330 7.465239 0.000000 2.772358 3.475021 2.122598 5.628891 6.945626 4.456871 8.174247 1.108899 2.782855 3.160480 9.494099 2.175430 3.328207 10.741362 12.051894 5.571525 5.881228 7.243897 6.985636 4.499925 4.914556 8.356187 8.140789 1.799955 0.000000 3.433118 3.961138 2.131281 4.016925 4.651035 2.497973 6.177501 3.426624 1.100974 2.697874 7.099627 3.873165 2.179420 8.579488 9.611679 4.559117 4.575046 4.540481 4.508745 2.237306 2.263830 6.563055 6.542713 4.216236 3.791901 0.000000 2.769677 4.292111 2.121549 5.127364 5.987447 3.649609 7.447818 2.782115 1.109899 3.225873 8.474554 3.329274 2.175385 9.904553 10.999285 5.348790 5.709210 6.097147 5.744667 3.233016 3.813456 7.868277 7.601832 3.773216 2.628776 1.791608 0.000000 10.239321 7.047257 7.737744 4.253817 2.811010 5.261373 2.181695 9.098035 7.885550 6.667766 1.110502 10.095538 9.054519 2.179624 2.804345 4.463156 4.798084 3.124662 2.582384 5.155318 5.415689 3.096968 2.539477 9.125819 9.525155 7.005089 8.304326 0.000000 10.089958 7.004050 7.746799 4.250133 2.814264 5.265304 2.181248 9.102721 7.926684 6.655275 1.110482 9.907940 8.875923 2.179635 2.800396 4.793210 4.451131 2.578727 3.141353 5.464863 5.130272 2.535218 3.096831 9.093382 9.712823 7.029384 8.553724 1.776177 0.000000 2.063500 4.714933 3.433853 7.053035 8.369187 5.854216 9.611105 2.192882 3.875121 4.526059 10.926916 1.102050 3.336768 12.182522 13.488701 7.253244 7.001847 8.408702 8.613297 6.187754 5.925534 9.581877 9.768714 2.610231 2.482753 4.906159 4.119718 11.115158 10.954164 0.000000 2.126380 3.902004 2.775435 5.926861 7.160603 4.780863 8.389495 2.184024 3.303265 3.621093 9.654770 1.111253 2.685454 10.909715 12.180247 6.345523 5.738072 7.046455 7.545795 5.336631 4.627624 8.265621 8.701040 2.504903 3.096573 4.087868 4.011423 9.942907 9.567013 1.808807 0.000000 2.123658 4.606887 2.776364 5.483198 6.294412 4.087285 7.727740 3.303409 2.186367 3.676978 8.716721 2.688257 1.112406 10.137889 11.204056 6.163925 5.574183 5.937995 6.486249 4.388611 3.517873 7.803385 8.230439 4.080257 4.012997 2.488646 3.095294 8.853038 8.462088 3.668944 2.477588 0.000000 2.060110 5.671124 3.432602 6.426717 7.116948 4.902097 8.637953 3.872289 2.196177 4.597596 9.525214 3.341339 1.102726 11.017173 11.999008 6.985111 6.776064 6.839314 7.032569 4.790242 4.481377 8.912588 9.063069 4.901224 4.118761 2.567523 2.478746 9.459128 9.320536 4.113711 3.670169 1.809794 0.000000 11.660412 7.731603 9.079759 5.269111 4.250214 6.669156 2.805924 10.257712 9.597086 7.786865 2.178109 11.199118 10.621305 1.109240 2.182121 5.449701 5.168830 4.443014 4.782863 7.027621 6.790614 2.580063 3.125456 9.989633 10.876921 8.859771 10.222234 3.093341 2.534898 12.156916 10.812861 10.195104 11.233185 0.000000 11.792935 7.776009 9.075857 5.276340 4.250799 6.669463 2.810273 10.257927 9.565942 7.801823 2.178313 11.369235 10.773390 1.109248 2.182238 5.167295 5.474976 4.781793 4.437914 6.792749 7.011117 3.138114 2.580934 10.024148 10.714190 8.842684 10.017397 2.531813 3.093490 12.306294 11.150456 10.523995 11.350264 1.774235 0.000000 12.824581 9.484250 10.331790 6.722033 5.317181 7.839964 4.285201 11.674281 10.489334 9.216588 2.843239 12.662481 11.615472 2.198315 1.106585 6.860107 7.083734 5.486686 5.200320 7.773202 7.939050 4.816074 4.477668 11.640006 12.116424 9.584830 10.911042 2.617960 3.161184 13.681782 12.449638 11.352127 11.989421 3.108574 2.548978 0.000000 13.697709 9.986317 11.138340 7.355400 6.098895 8.651496 4.781008 12.402149 11.474655 9.912625 3.540209 13.379877 12.555505 2.204839 1.105645 7.468313 7.473837 6.260205 6.264918 8.778775 8.755953 4.940084 4.938820 12.228047 12.928770 10.631801 11.990778 3.820290 3.817749 14.370484 13.064773 12.194375 13.035862 2.530867 2.530401 1.787303 0.000000 12.702533 9.447642 10.335584 6.716490 5.317091 7.840077 4.282382 11.674330 10.518493 9.204069 2.843473 12.509287 11.474250 2.197995 1.106543 7.076648 6.848336 5.192729 5.500078 7.981084 7.744256 4.470023 4.814071 11.610190 12.261742 9.601369 11.101194 3.168169 2.614003 13.546971 12.146511 11.046523 11.878666 2.547809 3.108404 1.785781 1.787344 0.000000 C12H23NO2 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 0 190.13389999999993 AuxInfo=1/0/N:15,14,11,7,5,4,6,8,9,12,13,10,3,2,1/E:(8,9)(10,11)/CRV:12.3,14.1/rA:38OO1NCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3;s3;s2s3s6;s7;s1s8;s1s9;s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9767787 0.1415175 0.1348345 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= 9316 NPrTT= 46137 LenC2= 7686 LenP2D= 24528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.80D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 185 185 185 185 185 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -675.009775556364 -674.953773136314 0.056002420049 -675.226827897278 -0.273054760964 -675.233165892047 -0.006337994769 -675.340231906980 -0.107066014933 -675.377920411293 -0.037688504313 -675.378842569752 -0.000922158459 -675.378914394711 -0.000071824959 -675.378918078888 -0.000003684177 -675.379030996454 -0.000112917566 -675.379031276816 -0.000000280362 -675.379031250429 0.000000026387 -675.379031332019 -0.000000081590 -675.379031345489 -0.000000013469 -675.379031346242 -0.000000000753 -675.379031346288 -0.000000000046 -675.379031346278 0.000000000010 -675.379031346 17 6.719028858117e+02 -3.536813781983e+03 1.207618177427e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329617. IVT= 136558 IEndB= 136558 NGot= 402653184 MDV= 216146156 LenX= 216146156 LenY= 216107299 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190204161. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 1.52D+02 5.59D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 3.69D+01 1.85D+00. 114 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 7.45D-02 2.91D-02. 113 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 3.95D-05 4.98D-04. 48 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 2.57D-09 3.74D-06. 3 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 8.05D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 5.02D-15 Solved reduced A of dimension 506 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.955 3.042 134.773 -1.011 -3.165 109.454 235.560 17.213 243.374 -7.225 -12.035 188.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1742.400S 2017-06-21T03:46:23.000+02:00 -18.76948 -18.72538 -14.03248 -9.99504 -9.95424 -9.94839 -9.94708 -9.93178 -9.90762 -9.88715 -9.88599 -9.88526 -9.88355 -9.88341 -9.87722 -0.94687 -0.93576 -0.85185 -0.72951 -0.71597 -0.70560 -0.67418 -0.65234 -0.61483 -0.59896 -0.56545 -0.54117 -0.51347 -0.50882 -0.49372 -0.44783 -0.43579 -0.43192 -0.42815 -0.42502 -0.41052 -0.40149 -0.38316 -0.37536 -0.37291 -0.36457 -0.36117 -0.34665 -0.33759 -0.33247 -0.32785 -0.32275 -0.31176 -0.30936 -0.29178 -0.29011 -0.27671 -0.27566 -0.27033 -0.26976 -0.26307 -0.22509 -0.19737 -0.19533 -0.01960 0.04277 0.07586 0.07818 0.08479 0.09225 0.09404 0.09961 0.10589 0.11266 0.11930 0.12162 0.12677 0.13879 0.14386 0.14583 0.15301 0.15676 0.16299 0.16589 0.16790 0.17499 0.17789 0.18162 0.18590 0.19084 0.19244 0.19537 0.19929 0.20413 0.20836 0.22183 0.22605 0.22680 0.23766 0.24657 0.24943 0.25402 0.26629 0.27279 0.27946 0.28172 0.28763 0.29367 0.30187 0.30802 0.31066 0.32637 0.32724 0.33239 0.34081 0.34630 0.35506 0.36038 0.37227 0.37802 0.38675 0.40454 0.41039 0.42836 0.43729 0.45047 0.45401 0.46338 0.47276 0.48335 0.49601 0.51427 0.51970 0.52183 0.53351 0.54357 0.56085 0.59010 0.65899 0.67090 0.68193 0.72571 0.78249 0.81033 0.83397 0.85527 0.86049 0.87170 0.88701 0.90403 0.90587 0.94127 0.94368 0.95663 0.95934 0.97767 0.98771 0.99695 1.00440 1.01355 1.04438 1.06014 1.06611 1.08260 1.08672 1.09626 1.10329 1.11511 1.12136 1.13517 1.15413 1.15751 1.16549 1.18464 1.19513 1.20517 1.22505 1.23355 1.26352 1.33275 1.39306 1.45322 1.47825 1.54495 1.68061 1.69204 22.42411 22.46046 22.51976 22.53359 22.57260 22.58799 22.60995 22.63674 22.64457 22.67141 22.69028 22.69348 31.50656 41.51000 41.56318 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.245098 -0.284738 -0.151819 -0.383473 -0.366012 -0.537114 -0.372622 -0.365343 -0.372504 0.242985 -0.351792 -0.302429 -0.290841 -0.356708 -0.696502 0.216832 0.222723 0.183655 0.184271 0.228298 0.225618 0.192736 0.192282 0.265146 0.224269 0.234896 0.229551 0.186030 0.186024 0.223348 0.200471 0.191109 0.221000 0.195801 0.195793 0.209156 0.215789 0.209213 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.245098 -0.284738 -0.151819 0.056082 0.001914 -0.083199 0.012396 0.124071 0.091943 0.242985 0.020262 0.121390 0.121268 0.034885 -0.062344 0.00000 1.36293303e-01 -1.12543873e+00 1.90157531e-01 1.85954828e+02 3.04178675e+00 1.34773033e+02 -1.01090316e+00 -3.16523226e+00 1.09453589e+02 -10.4134 -4.2675 -0.0006 0.0005 0.0008 7.6484 18.3988 42.0965 46.6074 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7180 42.0633 44.8775 50.7103 69.1461 93.7132 109.1615 119.7641 144.8780 151.1582 174.9961 199.8691 233.0280 258.4085 275.7466 325.3208 350.7384 393.9030 416.5049 431.4754 454.7726 509.4989 542.2301 562.3729 620.9072 720.2936 728.3726 756.8116 763.5263 794.8189 827.9120 832.9945 889.1076 894.6708 907.6424 933.3593 991.3459 999.2312 1011.3270 1019.1203 1035.3100 1049.9078 1059.1859 1070.5584 1080.1702 1084.4828 1098.1988 1108.3264 1121.6180 1182.4904 1187.9473 1191.3469 1201.8546 1224.9455 1229.3883 1257.4964 1265.5436 1270.5121 1273.3875 1278.0535 1289.1411 1292.1677 1305.9903 1325.2360 1338.4333 1341.1788 1352.2245 1354.4857 1357.5111 1365.3266 1390.8097 1410.5682 1443.8286 1446.2750 1452.2340 1454.1012 1460.2575 1461.1671 1462.6789 1467.2675 1474.7161 1477.6226 1482.5500 1488.1352 1583.6009 2944.0742 2945.0991 2950.5758 2956.6928 2958.5674 2959.0608 2968.5024 2969.8277 2971.2013 2980.8684 2983.5778 2992.1646 3001.0748 3005.4359 3014.2943 3034.2663 3064.7587 3067.8032 3070.1930 3080.0963 3081.6949 3089.4026 3096.5984 3.5768 3.7911 1.8081 3.7162 4.5957 1.8631 2.5378 3.5933 1.8715 2.2098 4.4431 2.7747 1.1107 2.6183 2.9422 3.1187 5.1012 1.8839 3.4626 3.5036 2.8065 3.4754 2.6485 3.3714 2.3238 1.0651 1.1007 4.3069 1.1978 4.1905 1.3537 1.5696 1.8971 2.6174 1.2899 3.2191 1.1848 4.1044 2.3575 2.7216 3.0872 2.1915 2.8349 3.5815 2.1066 2.3795 1.5141 1.9033 2.6499 2.4571 1.6657 1.0948 1.5383 1.4061 1.3869 1.5640 1.3776 1.2531 1.2045 1.0379 1.0736 1.1408 1.3908 1.2472 1.4054 1.2945 1.3880 1.6179 1.6373 1.3085 1.2182 2.7139 1.1029 1.0830 1.0928 1.0910 1.0761 1.1146 1.0715 1.0771 1.0777 1.0423 1.0826 1.0889 8.0770 1.0683 1.0591 1.0589 1.0595 1.0680 1.0592 1.0582 1.0679 1.0372 1.0650 1.0973 1.1001 1.0618 1.0977 1.1034 1.1045 1.1034 1.1008 1.0993 1.0961 1.0957 1.0986 1.0923 0.0005 0.0040 0.0021 0.0056 0.0129 0.0096 0.0178 0.0304 0.0231 0.0297 0.0802 0.0653 0.0355 0.1030 0.1318 0.1945 0.3697 0.1722 0.3539 0.3843 0.3420 0.5316 0.4588 0.6282 0.5278 0.3256 0.3441 1.4534 0.4114 1.5598 0.5467 0.6417 0.8836 1.2344 0.6261 1.6523 0.6860 2.4145 1.4207 1.6655 1.9497 1.4233 1.8739 2.4185 1.4481 1.6489 1.0759 1.3775 1.9641 2.0243 1.3850 0.9155 1.3091 1.2431 1.2350 1.4571 1.2999 1.1917 1.1507 0.9988 1.0513 1.1223 1.3976 1.2905 1.4834 1.3720 1.4953 1.7489 1.7777 1.4371 1.3884 3.1816 1.3546 1.3347 1.3579 1.3591 1.3520 1.4020 1.3507 1.3663 1.3810 1.3409 1.4020 1.4207 11.9342 5.4558 5.4124 5.4315 5.4571 5.5078 5.4641 5.4942 5.5496 5.3946 5.5755 5.7550 5.8030 5.6341 5.8416 5.9069 5.9915 6.1064 6.1039 6.1051 6.1270 6.1311 6.1778 6.1712 0.1669 0.4640 0.4993 0.5588 2.7074 0.0071 0.8239 0.1208 0.0184 1.1053 2.6979 2.4877 0.0003 2.4266 17.6230 10.4679 0.9956 0.6213 5.1843 0.7412 0.1228 1.3556 7.1010 18.6908 4.0202 15.0086 0.0791 0.4049 4.8823 18.5984 0.1258 0.4291 3.0353 1.9465 3.0442 7.8796 0.1062 14.5309 10.2466 45.7028 1.2939 35.4281 1.1884 34.9288 0.9347 2.7862 1.5092 1.7730 6.2014 9.5180 0.4765 0.7165 84.4500 94.1553 0.4337 23.9537 29.0411 7.7357 12.3327 1.0648 0.3800 0.1800 6.6303 0.6971 8.2419 2.2774 2.0177 0.9409 0.2607 1.2531 11.1228 129.3530 21.5375 4.7384 17.2128 5.2696 0.5359 9.1849 0.8401 1.8033 1.9183 12.3907 4.5496 24.1747 246.0213 44.6534 10.3228 4.9818 15.9825 45.7549 32.9550 110.6611 43.4628 33.9501 69.9260 4.5111 2.2903 27.2422 12.3170 0.4564 74.9013 41.0221 123.0985 55.6754 40.3806 11.0614 35.9819 17.4261 8 8 7 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 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