Gaussian 09 GINC-KIMIK2073 CBGUSER 000157043 EM64L-G09RevD.01 31-Aug-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 472.01300639999977 0 1 AuxInfo=1/0/N:29,27,28,19,20,14,15,12,21,17,18,25,26,23,16,24,22,13,3,4,1,2,5,6,10,11,9,8,7/E:(2,3)(4,5)(10,11)(12,13)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,27.1,28.1/rA:41ClClClClFFOO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;s1s2s12;s12s13;s7s12;s7;s3s16;s4s16;s17;s18;s10s19s20;s8s10s11;;s9s11s23;s5s23;s6s23;s25;s26;s27s28;s12;s14;s14;s15;s15;s19;s20;s10;s11;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15333.inp" -scrdir="/scratch/" chk=000157043.chk nprocshared=4 mem=3GB #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 000157043 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 35 35 35 35 19 19 16 16 16 14 14 12 12 12 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 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 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 3 3 3 3 1 1 0 0 0 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R41 R42 R43 1 2 3 4 5 6 7 7 8 9 10 10 10 11 11 11 12 12 12 12 13 14 14 15 15 16 16 17 18 19 19 20 20 23 23 23 25 26 27 27 28 28 29 13 13 17 18 25 26 15 16 22 24 21 22 37 22 24 38 13 14 15 30 14 31 32 33 34 17 18 19 20 21 35 21 36 24 25 26 27 28 29 39 29 40 41 1.7598 1.7623 1.7256 1.7256 1.3407 1.3408 1.4249 1.3652 1.2283 1.243 1.4145 1.3989 1.0169 1.41 1.4077 1.016 1.4979 1.498 1.4901 1.0844 1.5004 1.0842 1.0841 1.0933 1.0973 1.395 1.3949 1.3948 1.3949 1.3854 1.0874 1.3853 1.08 1.4548 1.3949 1.3948 1.3948 1.3949 1.3948 1.086 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 21 21 22 22 22 24 13 13 14 14 15 1 1 1 2 2 12 12 13 13 31 7 7 7 12 12 33 7 7 17 3 3 16 4 4 16 17 17 21 18 18 21 10 10 19 8 8 10 24 24 25 9 9 11 5 5 23 6 6 23 25 25 29 26 26 29 27 27 28 7 10 10 10 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 22 37 37 24 38 38 15 30 15 30 30 2 12 14 12 14 31 32 31 32 32 12 33 34 33 34 34 17 18 18 16 19 19 16 20 20 21 35 35 21 36 36 19 20 20 10 11 11 25 26 26 11 23 23 23 27 27 23 28 28 29 39 39 29 40 40 28 41 41 116.9191 127.7965 115.4615 116.742 126.2637 115.7441 117.9724 121.1589 119.1613 118.559 116.1706 112.2406 113.162 120.2261 118.0219 117.6733 118.0293 117.4228 118.5393 118.8998 118.7473 113.374 109.5101 110.452 108.3504 114.7745 107.3948 106.0869 119.9995 120.0079 119.9926 121.1047 118.8852 120.0102 121.097 118.9053 119.9976 119.3021 120.2946 120.4033 119.3135 116.5114 124.1751 119.3038 119.3121 121.384 126.6535 123.3418 110.0045 120.0075 119.998 119.9945 122.8255 120.3817 116.7768 120.4886 119.505 120.0064 120.491 119.5081 120.0009 119.9935 119.9919 120.0145 119.9966 119.9826 120.0209 120.0081 120.0009 119.991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 22 22 37 37 21 21 37 37 24 24 38 38 22 22 38 38 15 15 30 30 15 15 30 30 13 13 13 14 14 14 30 30 30 1 1 2 2 7 7 18 18 7 7 17 17 3 3 16 16 4 4 16 16 17 17 35 35 18 18 36 36 25 25 26 26 24 24 26 26 24 24 25 25 5 5 23 23 6 6 23 23 25 25 39 39 26 26 40 40 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 15 15 15 16 16 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 12 33 34 17 18 19 20 19 20 8 11 8 11 8 10 8 10 9 23 9 23 1 2 1 2 31 32 31 32 7 33 34 7 33 34 7 33 34 31 32 31 32 3 19 3 19 4 20 4 20 21 35 21 35 21 36 21 36 10 20 10 20 10 19 10 19 9 11 9 11 5 27 5 27 6 28 6 28 29 39 29 39 29 40 29 40 28 41 28 41 27 41 27 41 179.3445 -53.3101 62.493 -89.9971 89.9991 -179.9996 -0.0595 0.0312 179.9713 -0.1468 -179.9996 179.8221 -0.0307 0.0067 179.8654 178.351 -1.7903 -0.0048 178.5441 -178.3161 0.2328 -145.8089 -0.7683 1.7444 146.785 139.2971 -2.9777 0.9116 -141.3632 109.1663 -15.7102 -133.3813 179.6617 54.7852 -62.8859 -40.4246 -165.3011 77.0278 -3.7851 141.2685 -145.7932 -0.7396 0.0208 -179.996 -179.9753 0.0078 -0.0294 -179.9997 179.9667 -0.0035 179.9742 -0.0227 -0.0093 179.9938 -179.9701 0.0422 0.0008 -179.9869 179.9455 0.0067 -0.0577 -179.9964 -179.9412 -0.0024 0.0455 179.9843 -151.4175 29.996 28.5918 -149.9947 -0.0132 -179.9951 179.9775 -0.0044 -0.0218 179.9959 179.9875 0.0052 -179.9785 0.0099 0.0036 179.992 -179.9876 0.0082 -0.0052 179.9906 -0.0035 179.9957 -179.992 0.0072 0.0043 -179.9949 -179.9915 0.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 246 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 41 41 41 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= 23005 NPrTT= 115122 LenC2= 15049 LenP2D= 44773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 2.69D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00252 0.01125 0.01296 0.01476 0.01516 0.01578 0.01627 0.01728 0.01908 0.01980 0.02048 0.02059 0.02118 0.02157 0.02157 0.02158 0.02158 0.02159 0.02161 0.02164 0.02166 0.02180 0.02188 0.02204 0.02226 0.02252 0.02287 0.02364 0.02542 0.03105 0.04109 0.04309 0.04435 0.04924 0.05262 0.05728 0.06107 0.10123 0.10679 0.11117 0.13409 0.14899 0.15372 0.15609 0.15984 0.16000 0.16000 0.16008 0.16043 0.16088 0.18145 0.20034 0.22094 0.22409 0.22632 0.23045 0.23149 0.23359 0.23511 0.23759 0.24472 0.24795 0.24959 0.24969 0.24986 0.25001 0.25039 0.25136 0.25346 0.25509 0.26161 0.27116 0.27802 0.29235 0.29698 0.31343 0.32496 0.32909 0.33344 0.33968 0.34466 0.34696 0.35126 0.35268 0.35279 0.35320 0.35468 0.35494 0.35604 0.36374 0.36779 0.39262 0.40945 0.42451 0.42610 0.43209 0.43696 0.44508 0.44835 0.45047 0.45441 0.45829 0.46397 0.46462 0.46482 0.46507 0.46884 0.47526 0.49289 0.49909 0.51965 0.52724 0.55939 0.69687 0.86657 0.92152 RFO step: Lambda=-4.44149807D-07. 1 2 3 0.00272403 0.00000388 0.00000000 0.00000174 0.00000017 0.00000017 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 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.48410 3.47945 3.43258 3.42519 2.69095 2.63317 2.82177 2.64236 2.36517 2.36557 2.68505 2.65483 1.93282 2.71029 2.66830 1.93492 2.86974 2.95146 2.85140 2.06955 2.85977 2.06514 2.06851 2.09061 2.09420 2.67853 2.68021 2.65081 2.65386 2.68399 2.06942 2.68247 2.06119 2.87223 2.67644 2.68743 2.64604 2.65625 2.66936 2.06489 2.66609 2.06525 2.06668 2.01363 2.21941 2.01823 2.04341 2.17892 2.06137 2.04289 2.14694 2.00352 2.09407 2.03322 1.97854 1.95614 2.05200 2.06160 2.09721 2.06935 2.06349 2.05754 2.06378 2.04120 2.00822 1.85751 1.90670 1.90147 1.95748 1.91971 1.91931 2.11484 2.13811 2.02790 2.07141 2.07216 2.13957 2.06366 2.06746 2.15206 2.08353 2.08763 2.11202 2.06996 2.11489 2.09829 2.04445 2.14553 2.09319 2.18568 2.17066 1.92640 2.18587 2.10322 1.99232 2.15849 2.12906 1.99561 2.06586 2.03508 2.18224 2.08275 2.04435 2.15581 2.05820 2.09237 2.13262 2.07766 2.07881 2.12671 2.09988 2.09058 2.09271 2.90685 -1.25941 0.83762 -1.66804 1.54983 -3.13449 0.00112 0.07983 -3.06774 -0.13019 2.98020 2.93776 -0.23503 -0.49187 2.68060 2.64466 -0.46605 -0.18167 2.96793 2.96493 -0.16866 -2.50263 -0.01472 0.03131 2.51922 2.43521 -0.11126 -0.06138 -2.60785 1.65591 -0.42824 -2.57006 2.88212 0.79798 -1.34385 -0.88573 -2.96987 1.17149 -0.00599 2.51345 -2.46540 0.05404 0.07988 -3.05163 -3.13340 0.01828 -0.07835 3.05952 3.13597 -0.00935 3.13942 -0.00553 -0.01226 3.12597 3.13251 -0.01810 -0.00535 3.12722 3.13232 -0.00347 -0.00586 3.14153 -3.12354 0.01191 0.02698 -3.12075 -2.52997 0.60377 0.54372 -2.60572 -0.08709 3.05297 3.11861 -0.02452 0.10430 -3.06297 -3.09806 0.01786 -3.12961 0.01208 0.01349 -3.12801 3.11550 -0.02070 -0.00095 -3.13714 0.00574 3.14157 -3.13595 -0.00012 -0.01159 3.13578 3.12445 -0.01137 -0.00005 -0.00005 -0.00011 0.00001 0.00010 -0.00013 0.00022 0.00002 0.00009 -0.00001 -0.00002 0.00005 0.00000 -0.00015 0.00010 -0.00001 0.00011 0.00000 0.00000 0.00000 0.00005 0.00002 0.00000 0.00000 0.00000 0.00005 0.00005 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00003 0.00003 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00004 0.00003 0.00002 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00007 0.00007 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00009 0.00002 0.00007 0.00006 -0.00006 0.00000 -0.00003 -0.00002 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00001 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0.00028 0.00020 0.00003 -0.00005 -0.00037 -0.00028 -0.00022 -0.00014 0.00023 0.00006 0.00047 0.00030 0.00068 0.00043 0.00045 0.00021 -0.00038 -0.00045 -0.00015 -0.00022 -0.00030 -0.00030 -0.00006 -0.00006 0.00002 -0.00007 0.00009 0.00000 -0.00009 0.00001 -0.00009 0.00001 0.00008 -0.00002 0.00017 0.00007 -0.00022 -0.00011 -0.00026 0.00004 0.00016 -0.00015 0.00048 0.00005 0.00007 -0.00007 -0.00007 0.00001 -0.00001 -0.00021 0.00008 0.00000 0.00030 -0.00009 -0.00003 0.00002 -0.00005 0.00002 -0.00005 -0.00005 -0.00004 0.00006 0.00003 -0.00002 -0.00001 -0.00005 0.00000 -0.00008 0.00003 -0.00003 -0.00008 -0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00019 0.00025 -0.00009 0.00001 -0.00003 0.00002 0.00031 -0.00009 -0.00005 -0.00016 0.00000 0.00003 -0.00003 -0.00001 0.00008 -0.00003 0.00006 -0.00009 0.00005 -0.00005 -0.00004 -0.00004 0.00006 -0.00029 0.00026 -0.00007 0.00007 -0.00030 0.00031 -0.00001 0.00005 0.00001 -0.00006 0.00005 -0.00008 0.00002 0.00005 -0.00005 0.00001 -0.00003 0.00002 0.00000 0.00013 -0.00015 0.00003 -0.00029 0.00001 0.00026 -0.00004 -0.00003 0.00008 -0.00015 0.00008 0.00007 -0.00016 0.00014 0.00003 -0.00005 0.00015 -0.00010 -0.00007 0.00003 0.00004 0.00001 0.00000 -0.00001 0.00005 -0.00002 -0.00003 -0.00086 -0.00054 -0.00060 -0.00182 -0.00174 -0.00005 0.00003 0.00038 0.00046 0.00016 -0.00042 -0.00026 -0.00084 -0.00020 0.00038 0.00011 0.00069 -0.00047 -0.00028 -0.00077 -0.00058 -0.00025 -0.00012 0.00013 0.00027 -0.00046 -0.00034 -0.00014 -0.00001 0.00139 0.00120 0.00099 0.00141 0.00122 0.00101 0.00104 0.00085 0.00064 0.00018 0.00010 0.00018 0.00010 0.00030 0.00003 0.00024 -0.00003 0.00015 -0.00003 0.00024 0.00006 -0.00026 -0.00031 0.00001 -0.00004 -0.00025 -0.00027 -0.00007 -0.00008 0.00006 -0.00002 0.00011 0.00003 -0.00003 0.00005 -0.00002 0.00007 0.00031 0.00012 0.00045 0.00026 -0.00022 0.00023 -0.00035 0.00010 -0.00017 -0.00020 -0.00004 -0.00008 0.00037 0.00037 -0.00008 -0.00007 0.00000 0.00006 0.00003 0.00009 0.00002 -0.00004 0.00002 -0.00005 0.00000 0.00006 -0.00007 0.00000 -0.00019 -0.00034 -0.00051 0.00006 0.00036 -0.00034 0.00080 -0.00005 0.00011 0.00001 -0.00003 0.00011 0.00001 -0.00051 0.00031 0.00002 0.00050 -0.00008 -0.00006 0.00000 0.00022 0.00004 0.00004 -0.00001 -0.00002 0.00016 0.00013 0.00006 0.00000 -0.00002 0.00005 -0.00002 0.00004 -0.00006 -0.00003 0.00010 -0.00005 0.00008 0.00007 0.00000 -0.00002 0.00003 0.00000 -0.00018 -0.00024 -0.00008 0.00025 0.00008 0.00036 -0.00045 -0.00007 -0.00009 -0.00007 -0.00021 0.00025 0.00024 0.00003 0.00008 -0.00001 -0.00036 0.00022 -0.00006 0.00024 -0.00027 -0.00015 -0.00008 -0.00004 -0.00046 0.00008 0.00034 0.00012 -0.00046 0.00047 0.00001 0.00006 0.00013 -0.00018 0.00000 -0.00005 0.00005 0.00018 -0.00017 -0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00003 -0.00038 0.00008 0.00030 0.00017 -0.00011 -0.00004 -0.00007 -0.00002 0.00009 -0.00016 -0.00005 0.00021 0.00004 0.00013 -0.00017 -0.00014 0.00004 0.00010 0.00016 -0.00011 -0.00005 -0.00002 0.00006 -0.00004 0.00049 0.00051 0.00036 -0.00323 -0.00355 -0.00042 -0.00026 0.00068 0.00084 -0.00011 -0.00021 -0.00123 -0.00134 0.00020 0.00031 -0.00033 -0.00021 -0.00176 -0.00140 -0.00125 -0.00088 -0.00003 0.00047 0.00022 0.00072 -0.00021 -0.00019 -0.00026 -0.00024 0.00290 0.00295 0.00250 0.00286 0.00291 0.00245 0.00276 0.00281 0.00235 0.00030 -0.00004 0.00028 -0.00007 -0.00006 -0.00069 0.00026 -0.00037 0.00089 0.00059 0.00061 0.00031 -0.00049 -0.00030 0.00013 0.00032 -0.00032 -0.00048 -0.00002 -0.00018 0.00034 0.00018 0.00014 -0.00002 -0.00040 -0.00023 -0.00024 -0.00007 0.00054 0.00018 0.00092 0.00056 0.00046 0.00066 0.00010 0.00030 -0.00055 -0.00065 -0.00020 -0.00030 0.00007 0.00007 -0.00013 -0.00013 0.00002 -0.00001 0.00013 0.00009 -0.00007 -0.00004 -0.00007 -0.00004 0.00007 0.00004 0.00011 0.00007 3.48391 3.47912 3.43208 3.42525 2.69131 2.63283 2.82256 2.64231 2.36528 2.36558 2.68501 2.65494 1.93283 2.70978 2.66861 1.93494 2.87024 2.95138 2.85133 2.06955 2.85999 2.06517 2.06855 2.09060 2.09418 2.67869 2.68034 2.65086 2.65386 2.68397 2.06947 2.68246 2.06123 2.87217 2.67641 2.68753 2.64599 2.65633 2.66943 2.06488 2.66607 2.06528 2.06668 2.01345 2.21917 2.01815 2.04367 2.17900 2.06173 2.04244 2.14688 2.00343 2.09400 2.03301 1.97879 1.95638 2.05203 2.06168 2.09720 2.06898 2.06371 2.05748 2.06402 2.04093 2.00807 1.85743 1.90666 1.90101 1.95756 1.92005 1.91943 2.11438 2.13858 2.02791 2.07147 2.07229 2.13939 2.06366 2.06741 2.15211 2.08371 2.08745 2.11202 2.06994 2.11492 2.09829 2.04448 2.14553 2.09315 2.18530 2.17074 1.92669 2.18604 2.10310 1.99229 2.15842 2.12904 1.99570 2.06570 2.03503 2.18246 2.08279 2.04448 2.15565 2.05805 2.09241 2.13272 2.07782 2.07870 2.12665 2.09986 2.09064 2.09267 2.90734 -1.25890 0.83798 -1.67127 1.54629 -3.13491 0.00086 0.08051 -3.06690 -0.13029 2.97999 2.93653 -0.23637 -0.49168 2.68090 2.64434 -0.46627 -0.18343 2.96653 2.96369 -0.16954 -2.50266 -0.01425 0.03153 2.51994 2.43500 -0.11145 -0.06164 -2.60809 1.65881 -0.42528 -2.56757 2.88498 0.80089 -1.34140 -0.88297 -2.96706 1.17384 -0.00568 2.51341 -2.46513 0.05397 0.07982 -3.05232 -3.13313 0.01791 -0.07746 3.06011 3.13657 -0.00904 3.13893 -0.00584 -0.01213 3.12630 3.13219 -0.01858 -0.00537 3.12704 3.13266 -0.00329 -0.00572 3.14151 -3.12394 0.01167 0.02674 -3.12083 -2.52943 0.60395 0.54464 -2.60516 -0.08664 3.05363 3.11871 -0.02421 0.10375 -3.06362 -3.09826 0.01756 -3.12954 0.01215 0.01336 -3.12814 3.11552 -0.02070 -0.00082 -3.13705 0.00567 3.14153 -3.13602 -0.00016 -0.01151 3.13582 3.12456 -0.01129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000033 0.009132 0.002725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.374946e-07 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 R41 R42 R43 1 2 3 4 5 6 7 7 8 9 10 10 10 11 11 11 12 12 12 12 13 14 14 15 15 16 16 17 18 19 19 20 20 23 23 23 25 26 27 27 28 28 29 13 13 17 18 25 26 15 16 22 24 21 22 37 22 24 38 13 14 15 30 14 31 32 33 34 17 18 19 20 21 35 21 36 24 25 26 27 28 29 39 29 40 41 1.8437 1.8412 1.8164 1.8125 1.424 1.3934 1.4932 1.3983 1.2516 1.2518 1.4209 1.4049 1.0228 1.4342 1.412 1.0239 1.5186 1.5618 1.5089 1.0952 1.5133 1.0928 1.0946 1.1063 1.1082 1.4174 1.4183 1.4027 1.4044 1.4203 1.0951 1.4195 1.0907 1.5199 1.4163 1.4221 1.4002 1.4056 1.4126 1.0927 1.4108 1.0929 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 15 21 21 22 22 22 24 13 13 14 14 15 1 1 1 2 2 12 12 13 13 31 7 7 7 12 12 33 7 7 17 3 3 16 4 4 16 17 17 21 18 18 21 10 10 19 8 8 10 24 24 25 9 9 11 5 5 23 6 6 23 25 25 29 26 26 29 27 27 28 7 10 10 10 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 22 37 37 24 38 38 15 30 15 30 30 2 12 14 12 14 31 32 31 32 32 12 33 34 33 34 34 17 18 18 16 19 19 16 20 20 21 35 35 21 36 36 19 20 20 10 11 11 25 26 26 11 23 23 23 27 27 23 28 28 29 39 39 29 40 40 28 41 41 115.3725 127.1628 115.6359 117.079 124.8429 118.1076 117.0489 123.0107 114.7933 119.9813 116.4948 113.362 112.0784 117.5711 118.1211 120.1613 118.5648 118.2292 117.8884 118.2459 116.952 115.0627 106.4275 109.2456 108.9462 112.1554 109.9913 109.9682 121.1713 122.5046 116.1901 118.6832 118.726 122.5884 118.239 118.4569 123.3038 119.3777 119.6122 121.0099 118.6002 121.1743 120.2234 117.1385 122.93 119.9307 125.2303 124.3695 110.3743 125.2411 120.5054 114.1516 123.6722 121.9861 114.34 118.3652 116.6014 125.0333 119.3329 117.1326 123.519 117.9259 119.8839 122.1902 119.0409 119.107 121.8513 120.3144 119.7814 119.9033 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 22 22 37 37 21 21 37 37 24 24 38 38 22 22 38 38 15 15 30 30 15 15 30 30 13 13 13 14 14 14 30 30 30 1 1 2 2 7 7 18 18 7 7 17 17 3 3 16 16 4 4 16 16 17 17 35 35 18 18 36 36 25 25 26 26 24 24 26 26 24 24 25 25 5 5 23 23 6 6 23 23 25 25 39 39 26 26 40 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 15 15 15 16 16 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 12 33 34 17 18 19 20 19 20 8 11 8 11 8 10 8 10 9 23 9 23 1 2 1 2 31 32 31 32 7 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 472.01300639999977 AuxInfo=1/0/N:29,27,28,19,20,14,15,12,21,17,18,25,26,23,16,24,22,13,3,4,1,2,5,6,10,11,9,8,7/E:(2,3)(4,5)(10,11)(12,13)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,27.1,28.1/rA:41ClClClClFFOO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;s1s2s12;s12s13;s7s12;s7;s3s16;s4s16;s17;s18;s10s19s20;s8s10s11;;s9s11s23;s5s23;s6s23;s25;s26;s27s28;s12;s14;s14;s15;s15;s19;s20;s10;s11;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.939817 0.000000 7.064578 6.616351 0.000000 5.748945 3.894683 5.437595 0.000000 13.934898 12.025062 8.310675 8.964634 0.000000 15.649036 13.642539 11.345925 9.983584 4.749596 0.000000 4.669334 3.916522 2.983646 2.983620 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14.166463 15.297452 15.468221 12.838285 10.563917 9.741689 10.055129 8.349132 8.723062 7.753977 5.824767 2.498687 3.909363 1.400226 2.806213 0.000000 17.287052 15.740955 12.144131 11.695858 4.204002 2.388276 12.823000 6.698035 4.347435 7.224396 4.919396 15.100286 16.083624 16.346080 13.704202 11.445263 10.879307 10.660903 9.520485 9.267073 8.611885 6.254229 2.491178 3.868859 2.780521 1.405626 2.449002 0.000000 17.453002 16.115800 11.966688 12.160802 3.693733 3.680787 12.967009 7.271780 5.126842 7.350766 5.185324 15.234072 16.303459 16.520998 13.876896 11.591515 10.870695 10.959925 9.484854 9.591656 8.755621 6.605908 2.876212 4.393283 2.410105 2.427258 1.412567 1.410836 0.000000 2.902946 3.810773 3.857245 5.345280 11.830331 14.265843 2.614442 9.217676 11.878444 8.040071 10.355601 1.095160 2.213677 2.272637 2.187850 3.882285 4.424460 5.055772 5.824511 6.331634 6.653682 9.139643 12.800306 11.618156 12.920637 14.065426 14.162796 15.244017 15.284767 0.000000 2.974444 3.800492 6.064890 6.709872 13.871941 16.062740 4.682180 10.941855 13.529903 9.996278 12.282492 2.290912 2.247165 1.092824 3.546053 5.900071 6.569590 6.840629 7.911990 8.144393 8.620222 11.002940 14.722647 13.441547 14.933261 15.962042 16.219940 17.200070 17.315933 2.568071 0.000000 3.801199 2.960947 6.115897 5.564550 13.168663 14.935555 4.245987 9.817263 12.354904 9.167940 11.359118 2.288423 2.233812 1.094610 2.850922 5.270816 6.141588 5.914998 7.365660 7.173855 7.823653 10.022774 13.774590 12.409656 14.125823 14.950286 15.463559 16.243660 16.478144 3.177332 1.845506 0.000000 4.552648 2.799189 4.591401 3.002208 10.744709 12.325312 2.131342 7.169450 9.820098 6.626686 8.778969 2.181678 2.806947 2.875787 1.106303 2.813458 3.943098 3.219047 5.043348 4.490040 5.269483 7.409963 11.211282 9.841572 11.624090 12.357824 12.977818 13.659002 13.939991 3.108370 3.913836 2.713943 0.000000 5.030742 4.275108 3.226240 4.229239 10.162503 12.417397 2.128930 7.399774 9.856120 6.304453 8.579433 2.155973 3.508396 3.065991 1.108201 2.633549 3.133103 3.617528 4.321362 4.693377 4.982971 7.341303 10.994765 9.727695 11.202938 12.255298 12.502852 13.481557 13.589801 2.583230 3.777983 3.131196 1.813664 0.000000 8.972222 8.371492 2.888864 5.707918 5.495564 8.868321 4.614890 4.914818 6.704925 2.652696 4.710685 6.580299 7.900103 7.921331 5.440310 3.454823 2.164489 3.895399 1.095091 3.457516 2.195245 4.056335 6.902923 6.045118 6.715309 8.290928 7.873465 9.288911 9.098785 6.422422 8.531981 8.116448 5.958631 5.001414 0.000000 8.839621 6.948699 5.723714 2.908669 6.681969 7.335886 4.646277 2.184408 5.089968 2.752490 4.175011 6.792156 7.501585 7.929244 5.401352 3.469627 3.907348 2.178941 3.448251 1.090735 2.182532 2.754868 6.491480 5.099356 7.179796 7.477820 8.553004 8.811579 9.285490 7.229322 8.914099 7.805075 5.111995 5.562136 4.363697 0.000000 10.697224 9.587759 5.139609 6.134344 3.558329 6.566864 6.154171 3.227852 4.471462 1.022806 2.423118 8.314052 9.493953 9.603092 6.986369 4.784858 3.934139 4.506862 2.535865 3.377072 2.079063 2.080393 4.619544 3.735186 4.595445 5.998709 5.870755 7.051648 6.990860 8.349775 10.350305 9.634121 7.204937 6.642878 2.316885 3.755595 0.000000 12.571710 11.314586 7.254365 7.511776 2.014242 4.620114 8.068399 3.225586 3.225044 2.492491 1.023913 10.338869 11.413972 11.649030 8.998274 6.693005 6.005467 6.138041 4.640084 4.819123 3.871218 2.118757 2.555352 2.087363 2.604114 3.906187 3.919324 4.901732 4.900415 10.401609 12.447052 11.658838 9.112084 8.758740 4.434021 4.750299 2.230691 0.000000 16.655073 15.637227 10.742409 11.909917 2.602800 5.291038 12.193778 7.396048 5.789160 6.763025 5.042858 14.391625 15.580359 15.713669 13.111076 10.851598 9.917164 10.475097 8.536874 9.194994 8.112536 6.431231 3.470524 4.769461 2.163157 3.898392 1.092691 3.452195 2.198604 14.311717 16.411014 15.756962 13.335339 12.727913 7.937781 9.140999 6.138481 4.402257 0.000000 18.148352 16.516138 13.158321 12.433446 5.296524 2.588580 13.717885 7.433425 5.001809 8.170054 5.845331 16.001233 16.938535 17.231871 14.596479 12.347951 11.845631 11.497976 10.503655 10.103633 9.536582 7.118099 3.463250 4.713700 3.872900 2.159794 3.450428 1.092883 2.193673 16.177495 18.109975 17.105949 14.503494 14.406415 10.317944 9.572245 8.061531 5.905865 4.376235 0.000000 18.450510 17.170783 12.881048 13.226725 4.573787 4.559358 13.976948 8.358769 6.194157 8.385416 6.257277 16.245558 17.330183 17.546768 14.904178 12.608162 11.849018 12.009099 10.462624 10.649867 9.785103 7.681311 3.969838 5.486482 3.405928 3.420551 2.173939 2.173692 1.093639 16.265018 18.325294 17.521305 14.992949 14.605075 10.025936 10.360735 7.981220 5.917807 2.537997 2.532888 0.000000 0.3681693 0.0340884 0.0317808 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= 295 295 295 295 295 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 23005 NPrTT= 115122 LenC2= 14756 LenP2D= 43811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 3.32D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 288 289 289 289 289 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -3065.74159196500 -3064.70166823429 1.039923730703 -3064.37093339742 0.330734836869 -3065.95627513472 -1.585341737291 -3066.29026947055 -0.333994335836 -3066.28230310091 0.007966369639 -3066.27279927158 0.009503829334 -3066.31449927992 -0.041700008346 -3066.31585513833 -0.001355858401 -3066.31600769587 -0.000152557543 -3066.31602651548 -0.000018819611 -3066.31631693343 -0.000290417948 -3066.31632888140 -0.000011947977 -3066.31632328093 0.000005600477 -3066.31633031809 -0.000007037159 -3066.31633062278 -0.000000304697 -3066.31633063255 -0.000000009763 -3066.31633063286 -0.000000000317 -3066.31633063289 -0.000000000029 -3066.31633063276 0.000000000133 -3066.31633063 20 3.057856163945e+03 -1.362382765738e+04 4.309880294316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381932 IEndB= 381932 NGot= 402653184 MDV= 402407955 LenX= 402407955 LenY= 402287798 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.26512235e+00 -3.70903610e+00 5.64625751e-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 40 41 17 17 17 17 9 9 8 8 8 7 7 6 6 6 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 0.025110650 0.007911364 -0.022529885 -0.012095527 0.029802254 0.015832829 0.021364971 -0.033148477 -0.004510603 0.019619480 0.030793556 0.000641513 0.037358851 -0.030245827 0.019674096 -0.001667671 0.032255684 -0.015110926 0.017370695 0.005119187 -0.034756648 0.015418268 0.032192194 0.001671779 0.005558958 0.021925024 0.004108313 -0.000003241 -0.010603374 -0.001144910 -0.003456552 -0.008542902 -0.006350808 -0.016746355 -0.005262206 -0.016250083 0.000070711 -0.015161329 0.003142225 0.013524902 -0.010142285 0.021821050 -0.001325722 -0.014490921 0.020660440 0.008980169 -0.000269866 0.003769762 -0.025999743 0.017832080 0.003493240 -0.025006602 -0.021626795 -0.000085582 0.001492910 -0.018222672 -0.002460651 0.018125840 0.024072121 -0.000435332 -0.029043134 0.012394365 0.003470217 -0.007472281 -0.014374638 -0.000100997 0.018247286 -0.009882842 0.000211731 0.022060184 0.014641698 -0.001576990 -0.060314111 0.013961719 -0.016061083 -0.014307383 -0.028359502 0.011101463 0.003982598 -0.018105022 0.008280351 -0.012777377 0.009358246 -0.005657667 -0.002638754 -0.000916258 -0.000469359 0.002270839 0.000828104 -0.008578935 0.006695800 -0.001039577 -0.000741643 -0.002180970 0.002336500 0.007311543 0.002429352 0.009787676 0.004507110 -0.001957316 -0.010090039 0.004808456 -0.001540548 -0.005431214 -0.000483583 -0.010583646 0.002136432 0.000936565 0.000157937 -0.005131349 0.000101092 -0.004273817 -0.002813293 0.001048255 0.001008576 -0.005473205 0.002814295 -0.003242993 0.004352867 -0.002275995 -0.004215232 -0.002367479 0.000175355 0.060314111 0.014999195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3066.35972156241 -3066.36004819085 -0.000326628438 -3066.36004454743 0.000003643416 -3066.36005172737 -0.000007179939 -3066.36032982400 -0.000278096627 -3066.36033779871 -0.000007974708 -3066.36033224889 0.000005549818 -3066.36033942932 -0.000007180434 -3066.36033961716 -0.000000187842 -3066.36033962229 -0.000000005124 -3066.36033962280 -0.000000000509 -3066.36033962288 -0.000000000078 -3066.36033962277 0.000000000107 -3066.36033962 13 3.055617858997e+03 -1.346526310736e+04 4.232070900533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381932 IEndB= 381932 NGot= 402653184 MDV= 402407955 LenX= 402407955 LenY= 402287798 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S 0.74385 1.22400 0.97458 1.01111 1.09078 0.91798 1.79477 1.80096 1.79137 0.22805 0.22746 0.22829 0.82078 0.90044 0.77792 0.79819 0.91792 0.72505 0.74385 1.22399 0.97467 1.01090 1.09143 0.92621 1.80193 1.78203 1.80306 0.22732 0.22908 0.22721 0.91336 0.65816 0.92824 0.93621 0.55258 0.95444 0.74384 1.22401 0.97477 1.01003 1.09131 0.92520 1.79840 1.78636 1.80254 0.22748 0.22860 0.22772 0.86973 0.71480 0.91641 0.86726 0.64283 0.97217 0.74384 1.22400 0.97492 1.00973 1.09384 0.92428 1.79872 1.78632 1.80214 0.22729 0.22855 0.22769 0.87565 0.71498 0.91189 0.85865 0.63795 0.96087 1.13098 0.86134 1.02391 0.92184 1.22939 1.29030 1.39680 0.41631 0.44118 0.50919 1.13100 0.86128 1.03015 0.91522 1.43313 1.08900 1.39069 0.48750 0.32407 0.49216 1.13234 0.85937 0.94308 0.91896 0.95991 1.37525 1.09211 0.17649 0.45404 0.34114 1.13254 0.85914 0.97883 0.85683 1.29641 1.04700 1.03373 0.40789 0.21450 0.37361 1.13257 0.85908 0.98345 0.85920 1.33066 1.03248 0.99899 0.42169 0.24062 0.29805 1.15911 0.83116 0.82018 0.75070 0.96704 0.97992 1.18024 0.15957 0.17145 0.48284 1.15917 0.83109 0.82494 0.74282 0.95925 1.03473 1.12390 0.15049 0.25281 0.41851 1.17428 0.81420 0.74054 0.49414 0.84130 0.90814 0.88761 -0.02622 0.16178 0.11318 1.17453 0.81403 0.72481 0.76660 0.89703 0.75696 0.84017 0.14359 0.07958 0.11681 1.17426 0.81436 0.73834 0.57799 0.89010 0.92022 0.85854 0.18431 0.21026 0.08192 1.17445 0.81408 0.74892 0.64584 0.81737 0.98304 0.77810 0.04349 0.17795 0.09361 1.17433 0.81396 0.76096 0.26312 0.79217 0.91653 0.85428 -0.00441 -0.30597 0.17823 1.17447 0.81388 0.74152 0.71187 0.90889 0.79245 0.84241 0.04442 -0.05155 0.25881 1.17446 0.81384 0.73934 0.74732 0.91718 0.79540 0.83132 0.05541 -0.04717 0.26086 1.17428 0.81408 0.74276 0.55089 0.90138 0.92401 0.82136 0.20532 0.14836 0.25014 1.17430 0.81402 0.74811 0.55558 0.90293 0.94988 0.78919 0.01814 0.17209 0.21433 1.17437 0.81411 0.76523 0.30340 0.81002 0.95091 0.81517 -0.10311 -0.30195 0.19469 1.17446 0.81436 0.79093 0.14422 0.83957 0.86295 0.78904 0.09978 0.04611 0.14875 1.17425 0.81394 0.74433 0.49698 0.90563 0.89436 0.83757 0.02258 -0.05880 0.25887 1.17451 0.81406 0.78849 0.23864 0.86939 0.83076 0.78958 0.07918 0.08351 0.11487 1.17453 0.81381 0.77898 0.35115 0.78924 0.84128 0.85027 -0.02566 -0.04648 0.18524 1.17452 0.81382 0.78030 0.34428 0.95899 0.69546 0.82699 -0.04922 0.02900 0.16699 1.17432 0.81414 0.74969 0.54758 0.89031 0.95380 0.79563 0.04710 0.16598 0.23570 1.17433 0.81414 0.75127 0.55015 0.91597 0.93041 0.79010 0.12978 0.08511 0.23840 1.17443 0.81416 0.76005 0.51378 0.93797 0.91229 0.74804 0.10454 -0.04441 0.22516 0.50839 0.19397 0.50824 0.21233 0.50725 0.23226 0.50921 0.26379 0.51163 0.26763 0.51030 0.23615 0.49864 0.16752 0.49463 0.18909 0.48683 0.17465 0.50740 0.22429 0.50731 0.22185 0.51261 0.23693 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 40 41 Cl Cl Cl Cl F F O O O N N C C C 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 0.026504 0.015318 -0.023455 -0.001318 -0.221241 -0.154213 -0.252680 -0.200477 -0.156787 -0.502212 -0.497710 -0.108949 -0.314123 -0.450308 -0.276863 0.556798 -0.237168 -0.287970 -0.532581 -0.338573 0.577147 0.289835 -0.089722 0.217017 0.287636 0.258866 -0.374258 -0.379647 -0.145994 0.297642 0.279435 0.260486 0.227001 0.220741 0.253557 0.333834 0.316284 0.338523 0.268313 0.270847 0.250465 0.00000 -2.36324512e+00 -3.07977015e+00 4.73370959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0068 -7.8280 1.2032 9.9401 -153.5244 -201.2301 -197.1562 15.5521 35.2799 -3.6177 30.4459 -17.2599 -13.1860 15.5521 35.2799 -3.6177 -1137.5821 -5.4290 44.0251 -176.4563 -208.8791 107.5017 -156.7177 7.1907 3.2486 10.4756 -31953.5457 -2827.8344 -597.3538 -198.6050 2320.6175 2.4363 -29.1449 590.1701 -18.6491 -6512.7589 -6220.1051 -593.3429 -15.6614 250.5370 -48.5822 0 -3066.3603396 3.246E-9 7.017E-5 22.6357483,-12.832299,-9.8034493,11.5626315,26.229769,-2.6896452 C01 [X(C18H12Cl4F2N2O3)] -2.3632451 -3.0797701 0.473371 @ -0.000030948 -0.000004402 0.000039625 0.000006108 -0.000047200 0.000026327 -0.000049801 0.000100981 0.000013339 0.000001146 0.000003708 -0.000011307 0.000075827 -0.000063881 0.000017418 0.000005025 -0.000130171 -0.000003623 -0.000123775 -0.000106260 -0.000156979 0.000070406 0.000073520 0.000013999 0.000005278 -0.000029191 0.000030792 0.000058594 -0.000035366 -0.000028521 0.000279534 0.000050344 -0.000021815 -0.000117835 -0.000091892 0.000033962 0.000108887 0.000151438 -0.000149920 -0.000028172 -0.000026581 0.000013399 0.000180910 0.000063165 0.000196161 0.000013646 0.000089031 -0.000011252 0.000074007 -0.000218542 -0.000035266 -0.000028370 0.000020235 0.000033464 -0.000002255 0.000063037 0.000005991 -0.000007986 -0.000011355 -0.000007139 -0.000033790 0.000014626 -0.000013246 -0.000255757 -0.000113113 -0.000018530 0.000034233 -0.000054850 0.000017849 -0.000107592 0.000079895 -0.000050345 -0.000137253 0.000059823 0.000003701 0.000001811 0.000207823 0.000007993 0.000026042 -0.000033974 -0.000005060 -0.000002082 -0.000052596 -0.000014918 -0.000009798 0.000023029 0.000001253 0.000026547 -0.000001287 -0.000000903 0.000018539 -0.000001490 0.000024412 0.000008575 0.000004618 0.000004609 -0.000008841 0.000008335 -0.000014665 -0.000021195 0.000004067 -0.000008239 0.000002207 -0.000016539 0.000003218 -0.000012952 0.000011943 0.000002716 0.000020363 -0.000002073 0.000037130 -0.000030775 0.000004445 0.000020010 0.000000195 -0.000001714 0.000007439 -0.000004818 0.000005890 -0.000002600 -0.000003887 0.000002523 -0.000000479 472.01300639999977 AuxInfo=1/0/N:29,27,28,19,20,14,15,12,21,17,18,25,26,23,16,24,22,13,3,4,1,2,5,6,10,11,9,8,7/E:(2,3)(4,5)(10,11)(12,13)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,27.1,28.1/rA:41ClClClClFFOO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;s1s2s12;s12s13;s7s12;s7;s3s16;s4s16;s17;s18;s10s19s20;s8s10s11;;s9s11s23;s5s23;s6s23;s25;s26;s27s28;s12;s14;s14;s15;s15;s19;s20;s10;s11;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000157043 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H12Cl4F2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 472.01300639999977 0 1 AuxInfo=1/0/N:29,27,28,19,20,14,15,12,21,17,18,25,26,23,16,24,22,13,3,4,1,2,5,6,10,11,9,8,7/E:(2,3)(4,5)(10,11)(12,13)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,27.1,28.1/rA:41ClClClClFFOO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;s1s2s12;s12s13;s7s12;s7;s3s16;s4s16;s17;s18;s10s19s20;s8s10s11;;s9s11s23;s5s23;s6s23;s25;s26;s27s28;s12;s14;s14;s15;s15;s19;s20;s10;s11;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5962.inp" -scrdir="/scratch/" chk=000157043-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000157043 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 35 35 35 35 19 19 16 16 16 14 14 12 12 12 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 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 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 3 3 3 3 1 1 0 0 0 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000274 0.000074 0.056515 0.016856 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.125641e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3111.2140343285 346 792 346 122 122 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 41 41 41 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 0 0 472.01300639999977 AuxInfo=1/0/N:29,27,28,19,20,14,15,12,21,17,18,25,26,23,16,24,22,13,3,4,1,2,5,6,10,11,9,8,7/E:(2,3)(4,5)(10,11)(12,13)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,27.1,28.1/rA:41ClClClClFFOO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;s1s2s12;s12s13;s7s12;s7;s3s16;s4s16;s17;s18;s10s19s20;s8s10s11;;s9s11s23;s5s23;s6s23;s25;s26;s27s28;s12;s14;s14;s15;s15;s19;s20;s10;s11;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.056377 0.000000 6.582104 6.716716 0.000000 6.303990 4.121274 5.561586 0.000000 14.182918 13.087987 8.364178 9.411786 0.000000 16.103425 14.251040 11.591249 10.150131 4.864127 0.000000 4.565813 3.862206 3.041058 3.057845 9.673976 11.737165 0.000000 10.987545 9.118231 7.088030 5.062730 5.101634 5.175206 6.661309 0.000000 13.834977 11.931293 9.320952 7.933714 4.125646 2.765394 9.411198 2.948187 0.000000 10.224285 8.908792 5.195486 5.266088 4.196776 6.410705 5.677531 2.359833 4.193577 0.000000 12.444715 10.957624 7.451933 7.043580 2.740160 4.158911 7.936293 2.377019 2.349635 2.331025 0.000000 2.880491 2.916520 4.313861 4.683960 11.854893 13.973299 2.404332 8.846024 11.530574 7.902025 10.185413 0.000000 1.843708 1.841249 5.736249 4.971123 13.039540 14.815462 3.404775 9.647282 12.427320 8.978921 11.196382 1.518601 0.000000 2.884370 2.888770 5.662492 5.656213 13.150803 15.130000 3.870429 9.985017 12.608299 9.176450 11.430928 1.561845 1.513324 0.000000 4.218247 3.282113 3.664860 3.566841 10.543283 12.538504 1.493214 7.414182 10.055572 6.527681 8.786619 1.508895 2.660755 2.659221 0.000000 5.959202 4.952862 2.789274 2.780204 8.313699 10.389742 1.398277 5.358999 8.054641 4.282670 6.548132 3.686928 4.736091 5.069050 2.444222 0.000000 6.865329 6.238014 1.816445 4.080198 7.412859 10.090086 2.452745 5.362143 7.780638 3.712500 6.034840 4.492367 5.755329 5.888700 3.360294 1.417419 0.000000 6.757512 5.176775 4.088237 1.812532 7.934782 9.390408 2.469443 4.251902 7.079963 3.753192 5.815586 4.655906 5.444589 5.891304 3.320369 1.418303 2.407318 0.000000 8.236489 7.413329 2.777846 4.612991 6.016140 8.831298 3.746418 4.387969 6.567695 2.424289 4.717136 5.855567 7.090938 7.207492 4.625523 2.473569 1.402746 2.800469 0.000000 8.149783 6.529492 4.633120 2.771879 6.664413 8.006599 3.765022 2.896315 5.701798 2.495337 4.431319 5.987971 6.839312 7.211113 4.599257 2.484179 2.816722 1.404364 2.458488 0.000000 8.808207 7.540321 4.104619 4.092979 5.549616 7.674776 4.259125 2.990499 5.379895 1.420865 3.704943 6.496113 7.561997 7.791315 5.135095 2.863287 2.437149 2.428124 1.420306 1.419504 0.000000 11.142252 9.549449 6.544092 5.623700 4.007259 5.149794 6.661467 1.251594 2.935481 1.404877 1.434226 8.897177 9.851789 10.115346 7.480449 5.284540 4.959771 4.441555 3.767259 3.042037 2.530653 0.000000 14.900596 13.375558 9.745867 9.392776 2.439264 2.430140 10.397922 4.431871 2.427526 4.762497 2.464340 12.644108 13.657916 13.876475 11.239196 9.009921 8.439794 8.261134 7.082753 6.866845 6.160008 3.831676 0.000000 13.664503 11.998271 8.791978 8.007639 2.971862 2.880843 9.174001 2.997908 1.251806 3.642030 1.412005 11.381656 12.352109 12.561752 9.944861 7.789180 7.349949 6.947629 6.048655 5.544211 4.977946 2.522854 1.519919 0.000000 15.160559 13.881929 9.594991 10.026922 1.423987 3.672554 10.643819 5.308952 3.671235 5.018218 3.010695 12.876092 13.986573 14.156599 11.522028 9.263770 8.499190 8.708897 7.105037 7.362583 6.426767 4.439254 1.416311 2.607750 0.000000 16.064452 14.421964 11.111524 10.364750 3.695816 1.393415 11.607872 5.336395 2.973301 6.051211 3.720327 13.868372 14.817914 15.083214 12.452714 10.231162 9.749567 9.383151 8.417256 7.982979 7.414149 4.977358 1.422129 2.554812 2.382563 0.000000 16.425251 15.231816 10.732895 11.388230 2.402922 4.198634 11.931433 6.676596 4.866699 6.360466 4.396135 14.166463 15.297451 15.468221 12.838285 10.563917 9.741688 10.055129 8.349132 8.723062 7.753976 5.824767 2.498687 3.909363 1.400226 2.806213 0.000000 17.287051 15.740955 12.144130 11.695857 4.204001 2.388275 12.823000 6.698035 4.347435 7.224396 4.919395 15.100286 16.083624 16.346079 13.704201 11.445262 10.879307 10.660903 9.520485 9.267072 8.611885 6.254229 2.491177 3.868858 2.780521 1.405626 2.449003 0.000000 17.453001 16.115800 11.966687 12.160801 3.693732 3.680787 12.967008 7.271780 5.126842 7.350766 5.185324 15.234072 16.303459 16.520997 13.876895 11.591515 10.870695 10.959925 9.484854 9.591655 8.755620 6.605908 2.876212 4.393283 2.410105 2.427258 1.412567 1.410836 0.000000 2.902945 3.810773 3.857246 5.345281 11.830332 14.265844 2.614443 9.217676 11.878445 8.040071 10.355602 1.095161 2.213677 2.272636 2.187850 3.882286 4.424461 5.055772 5.824511 6.331635 6.653682 9.139643 12.800307 11.618156 12.920638 14.065427 14.162796 15.244017 15.284768 0.000000 2.974444 3.800492 6.064891 6.709873 13.871942 16.062741 4.682181 10.941854 13.529904 9.996278 12.282493 2.290912 2.247165 1.092824 3.546053 5.900071 6.569591 6.840629 7.911990 8.144394 8.620222 11.002940 14.722647 13.441547 14.933261 15.962042 16.219940 17.200069 17.315933 2.568071 0.000000 3.801199 2.960947 6.115897 5.564550 13.168663 14.935555 4.245987 9.817262 12.354904 9.167940 11.359118 2.288422 2.233812 1.094610 2.850922 5.270816 6.141589 5.914997 7.365660 7.173855 7.823653 10.022774 13.774590 12.409656 14.125822 14.950286 15.463559 16.243659 16.478143 3.177331 1.845506 0.000000 4.552648 2.799190 4.591402 3.002209 10.744709 12.325312 2.131342 7.169449 9.820098 6.626686 8.778969 2.181678 2.806948 2.875787 1.106304 2.813458 3.943098 3.219047 5.043347 4.490040 5.269483 7.409962 11.211282 9.841572 11.624089 12.357823 12.977817 13.659001 13.939990 3.108370 3.913837 2.713943 0.000000 5.030742 4.275108 3.226241 4.229240 10.162504 12.417398 2.128931 7.399774 9.856121 6.304454 8.579433 2.155973 3.508396 3.065991 1.108201 2.633550 3.133103 3.617528 4.321362 4.693378 4.982971 7.341304 10.994766 9.727695 11.202938 12.255299 12.502852 13.481557 13.589801 2.583231 3.777983 3.131196 1.813664 0.000000 8.972223 8.371492 2.888864 5.707918 5.495564 8.868320 4.614891 4.914817 6.704925 2.652696 4.710685 6.580300 7.900103 7.921331 5.440311 3.454823 2.164489 3.895399 1.095092 3.457516 2.195244 4.056335 6.902923 6.045118 6.715308 8.290928 7.873464 9.288910 9.098784 6.422423 8.531982 8.116448 5.958631 5.001415 0.000000 8.839621 6.948699 5.723714 2.908668 6.681969 7.335886 4.646276 2.184408 5.089969 2.752489 4.175011 6.792156 7.501585 7.929244 5.401352 3.469627 3.907348 2.178941 3.448250 1.090735 2.182532 2.754868 6.491480 5.099356 7.179796 7.477820 8.553003 8.811578 9.285489 7.229322 8.914099 7.805075 5.111995 5.562137 4.363696 0.000000 10.697224 9.587759 5.139609 6.134345 3.558329 6.566864 6.154172 3.227852 4.471463 1.022806 2.423118 8.314053 9.493954 9.603092 6.986369 4.784858 3.934139 4.506862 2.535866 3.377073 2.079064 2.080393 4.619544 3.735186 4.595445 5.998709 5.870754 7.051648 6.990859 8.349776 10.350306 9.634121 7.204937 6.642879 2.316884 3.755595 0.000000 12.571710 11.314587 7.254365 7.511776 2.014241 4.620114 8.068399 3.225586 3.225045 2.492491 1.023913 10.338870 11.413973 11.649030 8.998274 6.693005 6.005467 6.138042 4.640084 4.819123 3.871218 2.118757 2.555352 2.087363 2.604114 3.906187 3.919323 4.901731 4.900414 10.401610 12.447053 11.658838 9.112083 8.758741 4.434021 4.750299 2.230691 0.000000 16.655072 15.637227 10.742409 11.909916 2.602799 5.291037 12.193778 7.396048 5.789160 6.763025 5.042858 14.391626 15.580359 15.713669 13.111076 10.851597 9.917164 10.475097 8.536875 9.194994 8.112536 6.431231 3.470524 4.769461 2.163157 3.898392 1.092691 3.452195 2.198603 14.311718 16.411014 15.756961 13.335339 12.727913 7.937780 9.140999 6.138480 4.402256 0.000000 18.148352 16.516138 13.158320 12.433446 5.296523 2.588579 13.717885 7.433425 5.001809 8.170053 5.845330 16.001232 16.938536 17.231871 14.596478 12.347951 11.845631 11.497977 10.503655 10.103633 9.536582 7.118099 3.463250 4.713700 3.872900 2.159793 3.450428 1.092883 2.193673 16.177496 18.109975 17.105948 14.503493 14.406415 10.317944 9.572245 8.061531 5.905864 4.376234 0.000000 18.450510 17.170783 12.881048 13.226725 4.573787 4.559358 13.976949 8.358769 6.194157 8.385416 6.257277 16.245559 17.330184 17.546768 14.904178 12.608162 11.849018 12.009100 10.462625 10.649867 9.785103 7.681311 3.969839 5.486482 3.405929 3.420551 2.173939 2.173692 1.093640 16.265019 18.325294 17.521305 14.992949 14.605076 10.025936 10.360735 7.981220 5.917807 2.537998 2.532888 0.000000 C18H12Cl4F2N2O3 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 0 0 472.01300639999977 AuxInfo=1/0/N:29,27,28,19,20,14,15,12,21,17,18,25,26,23,16,24,22,13,3,4,1,2,5,6,10,11,9,8,7/E:(2,3)(4,5)(10,11)(12,13)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,27.1,28.1/rA:41ClClClClFFOO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;s1s2s12;s12s13;s7s12;s7;s3s16;s4s16;s17;s18;s10s19s20;s8s10s11;;s9s11s23;s5s23;s6s23;s25;s26;s27s28;s12;s14;s14;s15;s15;s19;s20;s10;s11;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3681693 0.0340884 0.0317808 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= 23005 NPrTT= 115122 LenC2= 14756 LenP2D= 43811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 3.32D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 289 289 289 289 289 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -3065.83428468559 -3064.74498507981 1.089299605779 -3064.41855084482 0.326434234992 -3065.95391872706 -1.535367882244 -3066.32341657747 -0.369497850405 -3066.31438915005 0.009027427417 -3066.29135272377 0.023036426282 -3066.35751190058 -0.066159176816 -3066.35977305320 -0.002261152616 -3066.36001538592 -0.000242332724 -3066.36005431265 -0.000038926723 -3066.36006069931 -0.000006386665 -3066.36034600834 -0.000285309033 -3066.36034620652 -0.000000198173 -3066.36034599856 0.000000207958 -3066.36034657806 -0.000000579503 -3066.36034660124 -0.000000023182 -3066.36034660302 -0.000000001774 -3066.36034660323 -0.000000000214 -3066.36034660336 -0.000000000133 -3066.36034660 20 3.055617868694e+03 -1.346526324298e+04 4.232070993351e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1823165852. IVT= 384568 IEndB= 384568 NGot= 2818572288 MDV= 1016297225 LenX= 1016297225 LenY= 1016177068 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= 60031 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1822794042. 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= 60031 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.73D-14 1.00D-09 XBig12= 6.98D+02 1.16D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.73D-14 1.00D-09 XBig12= 1.88D+02 2.56D+00. 123 vectors produced by pass 2 Test12= 2.73D-14 1.00D-09 XBig12= 1.33D+00 1.11D-01. 123 vectors produced by pass 3 Test12= 2.73D-14 1.00D-09 XBig12= 1.46D-03 2.90D-03. 117 vectors produced by pass 4 Test12= 2.73D-14 1.00D-09 XBig12= 5.76D-07 5.39D-05. 33 vectors produced by pass 5 Test12= 2.73D-14 1.00D-09 XBig12= 6.80D-11 5.92D-07. 3 vectors produced by pass 6 Test12= 2.73D-14 1.00D-09 XBig12= 1.24D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 645 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 429.904 -9.445 270.792 -3.180 -3.474 134.429 611.351 -25.771 608.849 1.999 -22.014 227.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5200.900S 2017-08-31T07:11:10.000+02:00 -100.72237 -100.71331 -100.70973 -100.70779 -24.32458 -24.30027 -18.79610 -18.76946 -18.76719 -14.07440 -14.06653 -10.06544 -10.04697 -10.03910 -10.03395 -10.02543 -9.99115 -9.99018 -9.99018 -9.98542 -9.97536 -9.97227 -9.96177 -9.95645 -9.95220 -9.94599 -9.94353 -9.93816 -9.93108 -9.20118 -9.19213 -9.18854 -9.18663 -7.02723 -7.01825 -7.01482 -7.01321 -7.01293 -7.01260 -7.00422 -7.00338 -7.00064 -6.99985 -6.99868 -6.99800 -1.15059 -1.13431 -1.00318 -0.97813 -0.97704 -0.90354 -0.87161 -0.85774 -0.83643 -0.82955 -0.80460 -0.76496 -0.76167 -0.75164 -0.74529 -0.72489 -0.70963 -0.68892 -0.67061 -0.64268 -0.61144 -0.59878 -0.58495 -0.57091 -0.56002 -0.55459 -0.54231 -0.53141 -0.52015 -0.50635 -0.49832 -0.49281 -0.48157 -0.46710 -0.46676 -0.45973 -0.45332 -0.44902 -0.44464 -0.42530 -0.42396 -0.41568 -0.41252 -0.40863 -0.40795 -0.40089 -0.39583 -0.38777 -0.38595 -0.38170 -0.37537 -0.36610 -0.36101 -0.35706 -0.35602 -0.34548 -0.34485 -0.34188 -0.32929 -0.32582 -0.31859 -0.31033 -0.28656 -0.27774 -0.27536 -0.27373 -0.27126 -0.26691 -0.26482 -0.26428 -0.26002 -0.25187 -0.24545 -0.24084 -0.23588 -0.22750 -0.21619 -0.11274 -0.07806 -0.07303 -0.06712 -0.05447 -0.05198 -0.04369 -0.02303 -0.02065 -0.01204 -0.00350 0.01983 0.02892 0.05021 0.06171 0.06376 0.07362 0.08218 0.09627 0.10005 0.10412 0.10686 0.10841 0.11185 0.11405 0.11713 0.13630 0.14392 0.14441 0.15417 0.16498 0.16756 0.17088 0.17900 0.18683 0.19220 0.19981 0.20755 0.21940 0.22238 0.22678 0.23232 0.23599 0.23683 0.24130 0.25018 0.25586 0.26146 0.27192 0.27561 0.28108 0.28685 0.29177 0.29642 0.30120 0.30476 0.31127 0.31323 0.31507 0.32191 0.32410 0.32556 0.33201 0.33522 0.34653 0.34948 0.35180 0.35542 0.35861 0.36131 0.36208 0.36668 0.37123 0.37479 0.38110 0.38623 0.38890 0.39333 0.39506 0.40102 0.40833 0.42528 0.43059 0.43300 0.43725 0.44754 0.46009 0.46400 0.47224 0.47990 0.48139 0.48532 0.49374 0.50526 0.51157 0.51659 0.52579 0.53606 0.53788 0.55561 0.56405 0.57955 0.59006 0.59111 0.59620 0.60636 0.60877 0.63364 0.64121 0.64985 0.66238 0.66809 0.67894 0.69099 0.69954 0.70446 0.71107 0.71455 0.72579 0.73346 0.74111 0.74719 0.75929 0.77429 0.78213 0.79055 0.80173 0.81383 0.82492 0.83282 0.85060 0.85581 0.86200 0.87452 0.88016 0.88936 0.90489 0.91403 0.91820 0.92435 0.93807 0.94709 0.94966 0.95676 0.96237 0.96398 0.97436 0.97630 1.00310 1.00537 1.02765 1.03307 1.04429 1.05388 1.06942 1.09197 1.09551 1.10471 1.10994 1.11965 1.13180 1.15367 1.15781 1.16649 1.17712 1.19687 1.22493 1.25232 1.29524 1.31783 1.35647 1.37115 1.38028 1.45207 1.66479 1.69351 1.76539 1.85647 1.93710 5.86528 5.87174 5.87479 5.88019 5.89024 5.89104 5.89466 5.90292 5.90991 5.91375 5.92534 5.94749 8.66502 8.76613 8.78082 8.86712 22.20357 22.25787 22.35995 22.38176 22.47560 22.49900 22.51151 22.51767 22.53558 22.54199 22.56982 22.59325 22.61522 22.61574 22.62526 22.67211 22.71737 22.75806 31.43369 31.48837 41.52249 41.52947 41.55367 52.93131 52.97432 217.54686 217.65702 217.67922 217.77954 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 40 41 Cl Cl Cl Cl F F O O O N N C C C 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 0.026514 0.015305 -0.023463 -0.001306 -0.221235 -0.154207 -0.252691 -0.200478 -0.156793 -0.502232 -0.497713 -0.108967 -0.314128 -0.450267 -0.276879 0.556934 -0.237181 -0.288019 -0.532575 -0.338578 0.577112 0.289819 -0.089748 0.217047 0.287611 0.258869 -0.374270 -0.379637 -0.145982 0.297649 0.279427 0.260474 0.227000 0.220756 0.253571 0.333828 0.316284 0.338526 0.268317 0.270844 0.250464 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl Cl Cl F F O O O N N C C C C C C C C C C C C C C C C C C 0.026514 0.015305 -0.023463 -0.001306 -0.221235 -0.154207 -0.252691 -0.200478 -0.156793 -0.185949 -0.159187 0.188682 -0.314128 0.089633 0.170877 0.556934 -0.237181 -0.288019 -0.279003 -0.004750 0.577112 0.289819 -0.089748 0.217047 0.287611 0.258869 -0.105953 -0.108793 0.104482 0.00000 2.40940456e+00 3.04753412e+00 4.47610153e-01 4.29903781e+02 -9.44481585e+00 2.70791809e+02 -3.18028782e+00 -3.47434250e+00 1.34429002e+02 -4.1922 -1.3986 -0.0017 0.0003 0.0020 2.3781 8.7480 12.2090 12.9361 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6931 12.2056 12.9348 17.5148 26.5297 34.9816 45.9735 55.2899 62.1288 71.4691 82.0889 102.3168 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