Gaussian 09 GINC-KIMIK2031 CBGUSER 000052726 EM64L-G09RevD.01 18-May-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 343.21470959999976 0 1 AuxInfo=1/0/N:10,26,24,25,16,22,23,14,17,11,13,8,12,19,7,21,9,15,20,18,1,2,3,6,5,4/E:(3,4)(6,7)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,16.3,17.3,18.3,19.3,25.1/rA:48FFFOO1NCCC3CCC3CC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s9;s4s11;s9;s12;s14;s15s16;s1s2s3s15;;s4s5s19;s19;s21;s21;s22;s23;s24s25;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s13;s13;s14;s16;s17;s19;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26902.inp" -scrdir="/scratch/" chk=000052726.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 000052726 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 19 19 19 16 16 14 12 12 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 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1 1 0 0 2 0 0 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 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 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 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 19 19 19 21 21 22 22 23 23 24 24 25 25 26 18 18 18 13 20 20 7 11 30 8 10 27 9 28 29 12 14 31 32 33 13 34 35 15 36 37 38 16 39 17 18 17 40 41 20 21 42 43 22 23 24 44 25 45 26 46 26 47 48 1.366 1.3659 1.3649 1.4217 1.3709 1.2235 1.466 1.4534 1.0199 1.5396 1.5287 1.0985 1.5099 1.0959 1.0993 1.395 1.3948 1.0966 1.0943 1.0957 1.5203 1.0976 1.0947 1.3949 1.0873 1.0969 1.097 1.3948 1.0869 1.3949 1.4915 1.3949 1.0861 1.0865 1.5102 1.5069 1.0966 1.0966 1.3949 1.395 1.395 1.0868 1.3949 1.0868 1.3947 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 13 7 7 11 6 6 6 8 8 10 7 7 7 9 9 28 8 8 12 7 7 7 31 31 32 6 6 6 13 13 34 9 9 15 4 4 4 11 11 37 9 9 16 12 12 17 14 14 17 15 15 16 1 1 1 2 2 3 20 20 20 21 21 42 4 4 5 19 19 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 11 30 30 8 10 27 10 27 27 9 28 29 28 29 29 12 14 14 31 32 33 32 33 33 13 34 35 34 35 35 15 36 36 11 37 38 37 38 38 16 39 39 17 18 18 17 40 40 16 41 41 2 3 15 3 15 15 21 42 43 42 43 43 5 19 19 22 23 23 24 44 44 25 45 45 26 46 46 26 47 47 25 48 48 115.8637 110.6195 109.8945 108.7553 109.5203 108.3393 109.9904 112.531 109.8031 106.5996 113.6111 111.7044 110.0204 107.222 108.8479 105.0294 120.0111 119.9823 120.0066 111.0284 111.5439 111.6248 106.2663 107.7449 108.4009 110.6686 110.9789 112.3907 108.7249 107.5094 106.3766 119.9927 120.2778 119.7288 108.7398 109.3087 109.2748 110.2809 110.1874 109.0303 119.9994 120.6845 119.3159 119.9967 120.0139 119.9894 119.9994 119.9893 120.0113 120.0052 121.0897 118.9051 105.1072 105.5568 113.6252 105.56 113.5926 112.624 112.9684 108.5436 108.5951 109.5817 109.4634 107.5373 125.4195 109.1428 125.4377 120.0015 120.0031 119.9955 120.0034 120.6867 119.3098 119.995 120.6901 119.3148 119.9981 120.001 120.0009 120.0012 120.0051 119.9937 120.0068 120.0014 119.9918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 20 20 20 13 13 11 11 11 30 30 30 7 7 7 30 30 30 6 6 6 10 10 10 27 27 27 6 6 6 8 8 8 27 27 27 7 7 28 28 29 29 8 8 14 14 8 8 12 12 6 6 6 34 34 34 35 35 35 9 9 36 36 9 9 39 39 12 12 18 18 12 12 12 17 17 17 14 14 40 40 21 21 42 42 43 43 20 20 42 42 43 43 19 19 23 23 19 19 22 22 21 21 44 44 21 21 45 45 22 22 46 46 23 23 47 47 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 13 13 13 20 20 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 11 37 38 5 19 8 10 27 8 10 27 13 34 35 13 34 35 9 28 29 9 28 29 9 28 29 31 32 33 31 32 33 31 32 33 12 14 12 14 12 14 15 36 15 36 16 39 16 39 4 37 38 4 37 38 4 37 38 17 18 17 18 17 40 17 40 16 41 16 41 1 2 3 1 2 3 15 41 15 41 4 5 4 5 4 5 22 23 22 23 22 23 24 44 24 44 25 45 25 45 26 46 26 46 26 47 26 47 25 48 25 48 24 48 24 48 -179.9997 59.5556 -59.6891 -0.0036 -179.9424 76.4731 -160.4462 -44.2881 -163.4275 -40.3468 75.8113 179.9068 59.1019 -59.8816 59.1276 -61.6773 179.3391 -178.3239 -56.8727 59.3644 61.1129 -177.4359 -61.1988 -57.449 64.0021 -179.7607 53.7732 172.0935 -66.4684 175.0131 -66.6666 54.7715 -64.5623 53.758 175.1961 -89.9902 89.9769 146.0889 -33.9439 32.9674 -147.0654 179.9811 -0.3135 0.0139 179.7194 -179.9787 -0.1369 -0.0115 179.8302 179.2622 -60.8957 59.5179 -58.6032 61.2389 -178.3474 56.175 176.0171 -63.5693 -0.0008 179.955 -179.7078 0.248 -0.0039 179.9656 -179.8479 0.1216 -0.0147 -179.995 -179.9705 0.0492 -179.9617 -59.8658 60.0763 -0.0059 120.09 -119.9679 0.0171 179.9978 -179.9524 0.0283 -178.4722 1.589 59.7848 -120.154 -56.8428 123.2183 -89.9773 90.0093 31.1792 -148.8342 148.8843 -31.1291 179.994 0.1086 0.0074 -179.878 -179.9858 -0.1206 0.0008 179.866 -0.0093 -179.9672 179.8776 -0.0802 -0.0072 179.9533 -179.8742 0.0863 0.003 -179.9716 179.9608 -0.0138 0.0053 179.9799 -179.9553 0.0193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 288 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 13782 LenP2D= 42345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.87D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00048 0.00116 0.00150 0.00265 0.00342 0.00421 0.00502 0.00617 0.00855 0.01624 0.01678 0.01744 0.01833 0.02068 0.02130 0.02139 0.02153 0.02155 0.02157 0.02158 0.02159 0.02162 0.02164 0.02192 0.02205 0.02219 0.02230 0.02305 0.02613 0.04132 0.04255 0.04371 0.04698 0.05087 0.05128 0.05426 0.05452 0.05559 0.05627 0.05714 0.05766 0.06146 0.06397 0.08898 0.09171 0.09322 0.10417 0.11041 0.11154 0.12414 0.12728 0.13057 0.13464 0.13482 0.15618 0.15802 0.15906 0.15935 0.15959 0.15990 0.15999 0.16004 0.16016 0.16020 0.16077 0.16165 0.17358 0.18714 0.19606 0.20768 0.21542 0.21904 0.21984 0.22068 0.22318 0.22751 0.23119 0.23355 0.23398 0.23919 0.24135 0.24440 0.25076 0.25132 0.25388 0.25478 0.26507 0.28186 0.29375 0.30307 0.30765 0.31388 0.31760 0.33242 0.33647 0.33845 0.33922 0.33971 0.34008 0.34055 0.34113 0.34189 0.34199 0.34353 0.34407 0.34766 0.34949 0.35156 0.35188 0.35213 0.35235 0.35268 0.35275 0.35292 0.35336 0.35774 0.36928 0.38882 0.40012 0.42116 0.42368 0.42536 0.42803 0.43505 0.44315 0.45484 0.45767 0.46523 0.46528 0.46670 0.46741 0.46947 0.48248 0.50018 0.50677 0.51637 0.92489 RFO step: Lambda=-2.56985537D-09. 1 2 0.00112300 0.00000039 0.00000015 0.00000001 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 R44 R45 R46 R47 R48 R49 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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.67435 2.69700 2.68235 2.82083 2.63926 2.36598 2.80193 2.78930 1.94283 2.95718 2.91101 2.11462 2.86911 2.09188 2.08822 2.67360 2.68579 2.09074 2.08401 2.09049 2.89344 2.10874 2.08859 2.67391 2.07029 2.09067 2.08510 2.66708 2.07309 2.67074 2.83622 2.66728 2.06916 2.06729 2.88048 2.89347 2.08121 2.08854 2.67675 2.68114 2.67273 2.07247 2.66872 2.07156 2.67087 2.07094 2.67392 2.07087 2.07071 2.02516 2.03504 1.95089 1.95624 1.91163 1.90620 1.93658 1.94368 1.87657 1.88924 1.97819 1.88638 1.87798 1.91100 1.94068 1.86539 2.11596 2.10363 2.06341 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0.00000 0.00000 0.00001 0.00001 0.00001 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00012 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00005 0.00002 0.00002 0.00004 0.00001 0.00002 0.00006 0.00003 0.00004 0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00013 0.00011 0.00013 0.00013 0.00012 0.00013 -0.00001 0.00001 0.00001 0.00002 -0.00020 -0.00018 -0.00018 -0.00017 -0.00022 -0.00021 -0.00013 -0.00016 -0.00013 -0.00016 -0.00012 -0.00015 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00005 -0.00001 -0.00003 0.00001 0.00006 0.00005 0.00002 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00005 -0.00006 -0.00008 -0.00002 -0.00002 0.00000 -0.00001 0.00005 0.00000 0.00004 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00002 0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00005 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00047 0.00046 0.00048 -0.00006 -0.00009 0.00000 -0.00004 -0.00005 -0.00023 -0.00027 -0.00028 0.00004 0.00003 0.00003 0.00026 0.00026 0.00025 0.00000 0.00003 0.00002 0.00005 0.00007 0.00006 0.00002 0.00005 0.00004 0.00010 0.00010 0.00009 0.00005 0.00006 0.00005 0.00011 0.00012 0.00011 -0.00047 -0.00041 -0.00053 -0.00047 -0.00048 -0.00042 0.00006 0.00011 0.00000 0.00005 -0.00006 -0.00007 0.00000 -0.00001 0.00006 0.00006 0.00004 0.00004 0.00004 0.00002 0.00010 0.00009 0.00008 0.00001 -0.00002 -0.00005 -0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00027 -0.00027 -0.00025 -0.00029 -0.00029 -0.00027 0.00001 0.00000 0.00002 0.00000 0.00046 0.00042 0.00043 0.00040 0.00044 0.00041 -0.00057 -0.00047 -0.00054 -0.00044 -0.00057 -0.00047 0.00010 0.00007 0.00000 -0.00002 -0.00010 -0.00009 0.00000 0.00000 0.00000 0.00001 0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 2.67437 2.69698 2.68241 2.82082 2.63923 2.36600 2.80199 2.78936 1.94285 2.95714 2.91102 2.11462 2.86911 2.09188 2.08822 2.67359 2.68580 2.09074 2.08402 2.09049 2.89344 2.10873 2.08859 2.67391 2.07029 2.09067 2.08510 2.66707 2.07309 2.67074 2.83620 2.66729 2.06916 2.06729 2.88047 2.89348 2.08120 2.08855 2.67674 2.68115 2.67273 2.07247 2.66871 2.07156 2.67086 2.07094 2.67393 2.07087 2.07071 2.02514 2.03499 1.95083 1.95617 1.91161 1.90618 1.93658 1.94367 1.87662 1.88924 1.97823 1.88642 1.87798 1.91098 1.94066 1.86537 2.11595 2.10363 2.06341 1.93818 1.93861 1.92226 1.88114 1.89110 1.89097 1.90721 1.98531 1.90176 1.90775 1.89678 1.86293 2.10451 2.08889 2.08978 1.85405 1.89689 1.91104 1.96308 1.94593 1.89178 2.11462 2.08138 2.08714 2.10867 2.07944 2.09447 2.09957 2.09573 2.08788 2.07558 2.09904 2.10855 1.84424 1.86015 1.97288 1.83751 1.96996 1.96818 1.94501 1.90703 1.86753 1.92738 1.91777 1.89763 2.14897 1.93745 2.19656 2.10213 2.10251 2.07855 2.10408 2.08714 2.09197 2.10082 2.08460 2.09771 2.09604 2.09105 2.09610 2.09940 2.08978 2.09400 2.08747 2.09776 2.09796 3.03065 0.91447 -1.14904 0.02098 -3.10013 1.42109 -2.72922 -0.64799 -2.58018 -0.44730 1.63393 -2.88550 1.26057 -0.81532 1.11827 -1.01885 -3.09473 -2.97043 -0.84901 1.15964 1.20244 -2.95932 -0.95066 -0.86451 1.25691 -3.01762 1.10827 -3.08169 -0.98666 -3.06143 -0.96821 1.12682 -1.00207 1.09116 -3.09700 -1.84552 1.27494 2.33007 -0.83266 0.27276 -2.88997 3.11913 -0.01726 -0.00180 -3.13819 -3.11807 0.03334 0.00301 -3.12876 -3.11432 -1.04116 1.08808 -0.93141 1.14175 -3.01220 1.09559 -3.11444 -0.98520 0.00108 3.10537 3.13747 -0.04143 -0.00349 -3.14074 3.12825 -0.00900 -0.00148 -3.13748 -3.10545 0.04174 2.77336 -1.41790 0.66184 -0.40523 1.68670 -2.51674 0.00266 3.13863 3.13993 -0.00729 1.77663 -1.34380 -0.35812 2.80464 -2.40973 0.75303 -2.03934 1.10382 0.08365 -3.05638 2.17689 -0.96313 -3.13322 0.00780 0.00683 -3.13534 3.13497 -0.01871 -0.00507 3.12443 -0.00351 3.13763 3.13866 -0.00338 0.00000 -3.14057 -3.12941 0.01320 -0.00164 3.14028 3.14041 -0.00086 0.00338 -3.13854 -3.13923 0.00204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.005338 0.001123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.488863e-09 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 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 19 19 19 21 21 22 22 23 23 24 24 25 25 26 18 18 18 13 20 20 7 11 30 8 10 27 9 28 29 12 14 31 32 33 13 34 35 15 36 37 38 16 39 17 18 17 40 41 20 21 42 43 22 23 24 44 25 45 26 46 26 47 48 1.4152 1.4272 1.4194 1.4927 1.3966 1.252 1.4827 1.476 1.0281 1.5649 1.5404 1.119 1.5183 1.107 1.105 1.4148 1.4213 1.1064 1.1028 1.1062 1.5311 1.1159 1.1052 1.415 1.0956 1.1063 1.1034 1.4114 1.097 1.4133 1.5009 1.4115 1.0949 1.094 1.5243 1.5312 1.1013 1.1052 1.4165 1.4188 1.4143 1.0967 1.4122 1.0962 1.4134 1.0959 1.415 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 13 7 7 11 6 6 6 8 8 10 7 7 7 9 9 28 8 8 12 7 7 7 31 31 32 6 6 6 13 13 34 9 9 15 4 4 4 11 11 37 9 9 16 12 12 17 14 14 17 15 15 16 1 1 1 2 2 3 20 20 20 21 21 42 4 4 5 19 19 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 11 30 30 8 10 27 10 27 27 9 28 29 28 29 29 12 14 14 31 32 33 32 33 33 13 34 35 34 35 35 15 36 36 11 37 38 37 38 38 16 39 39 17 18 18 17 40 40 16 41 41 2 3 15 3 15 15 21 42 43 42 43 43 5 19 19 22 23 23 24 44 44 25 45 45 26 46 46 26 47 47 25 48 48 116.033 116.5993 111.778 112.0845 109.5282 109.2173 110.9577 111.3648 107.5194 108.2455 113.3421 108.0817 107.6006 109.4921 111.193 106.8791 121.2355 120.5289 118.2248 111.0488 111.0747 110.1381 107.7814 108.3521 108.3444 109.2774 113.7507 108.9638 109.304 108.6765 106.737 120.5796 119.6836 119.7361 106.2288 108.6847 109.4939 112.4755 111.4934 108.3919 121.1587 119.2543 119.5846 120.8179 119.1426 120.005 120.2964 120.0763 119.6269 118.9223 120.2658 120.8111 105.6673 106.5791 113.0388 105.281 112.8687 112.769 111.4382 109.2649 107.0023 110.4309 109.8816 108.7263 123.127 111.0069 125.8545 120.4436 120.4642 119.0921 120.5543 119.5836 119.8621 120.3683 119.4391 120.189 120.0944 119.8091 120.0965 120.2866 119.7352 119.9782 119.6032 120.1921 120.2047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 20 20 20 13 13 11 11 11 30 30 30 7 7 7 30 30 30 6 6 6 10 10 10 27 27 27 6 6 6 8 8 8 27 27 27 7 7 28 28 29 29 8 8 14 14 8 8 12 12 6 6 6 34 34 34 35 35 35 9 9 36 36 9 9 39 39 12 12 18 18 12 12 12 17 17 17 14 14 40 40 21 21 42 42 43 43 20 20 42 42 43 43 19 19 23 23 19 19 22 22 21 21 44 44 21 21 45 45 22 22 46 46 23 23 47 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 13 13 13 20 20 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 11 37 38 5 19 8 10 27 8 10 27 13 34 35 13 34 35 9 28 29 9 28 29 9 28 29 31 32 33 31 32 33 31 32 33 12 14 12 14 12 14 15 36 15 36 16 39 16 39 4 37 38 4 37 38 4 37 38 17 18 17 18 17 40 17 40 16 41 16 41 1 2 3 1 2 3 15 41 15 41 4 5 4 5 4 5 22 23 22 23 22 23 24 44 24 44 25 45 25 45 26 46 26 46 26 47 26 47 25 48 25 48 24 48 24 173.6167 52.3688 -65.863 1.2052 -177.6192 81.4227 -156.3703 -37.124 -147.8201 -25.613 93.6332 -165.3293 72.2235 -46.7159 64.057 -58.3902 -177.3296 -170.1933 -48.6463 66.4418 68.8924 -169.5606 -54.4725 -49.5342 72.0128 -172.8991 63.4935 -176.5741 -56.5368 -175.4104 -55.4779 64.5594 -57.4205 62.5119 -177.4508 -105.7133 73.0719 133.5335 -47.6812 15.6554 -165.5593 178.7096 -0.9954 -0.1029 -179.8078 -178.6488 1.9142 0.1724 -179.2646 -178.4408 -59.6573 62.3401 -53.3686 65.4149 -172.5876 62.7669 -178.4496 -56.4521 0.0614 177.9255 179.7662 -2.3697 -0.1998 -179.9504 179.2353 -0.5153 -0.0841 -179.7643 -177.9298 2.39 158.9172 -81.2243 37.9349 -23.2011 96.6574 -144.1834 0.1519 179.8304 179.9036 -0.4179 101.767 -77.0183 -20.5436 160.671 -138.0926 43.1221 -116.8127 63.2715 4.8237 -175.0921 124.7592 -55.1566 -179.526 0.4426 0.3909 -179.6405 179.6263 -1.0666 -0.2906 179.0164 -0.2006 179.7725 179.8309 -0.196 0.0001 -179.9414 -179.3017 0.7567 -0.094 179.9245 179.933 -0.0486 0.1937 -179.8248 -179.8649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 343.21470959999976 AuxInfo=1/0/N:10,26,24,25,16,22,23,14,17,11,13,8,12,19,7,21,9,15,20,18,1,2,3,6,5,4/E:(3,4)(6,7)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,16.3,17.3,18.3,19.3,25.1/rA:48FFFOO1NCCC3CCC3CC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s9;s4s11;s9;s12;s14;s15s16;s1s2s3s15;;s4s5s19;s19;s21;s21;s22;s23;s24s25;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s13;s13;s14;s16;s17;s19;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168938 0.000000 2.174617 2.174589 0.000000 11.365083 10.559852 10.435155 0.000000 13.147273 12.116700 12.003538 2.306663 0.000000 8.246684 7.394965 6.983291 3.677396 5.077391 0.000000 6.890465 6.250153 5.720707 4.792319 6.452811 1.465980 0.000000 6.170014 5.348542 5.330875 5.246284 6.998561 2.455133 1.539571 0.000000 4.807946 4.309204 4.291306 6.574003 8.447450 3.818866 2.551913 1.509912 0.000000 6.431381 5.800938 4.882778 6.043807 7.436216 2.428236 1.528712 2.551653 3.077979 0.000000 9.092208 8.346107 8.071777 2.391925 4.209824 1.453379 2.400426 3.040369 4.377819 3.704279 0.000000 3.679356 2.998795 2.982461 7.752270 9.474443 4.651252 3.380123 2.516522 1.394998 3.294675 5.484725 0.000000 10.491588 9.590614 9.375589 1.421674 2.714907 2.446116 3.753760 4.375198 5.800153 4.849146 1.520316 6.839575 0.000000 4.988083 4.987361 4.969173 6.843265 8.923152 4.629536 3.379490 2.516001 1.394815 4.101828 4.838273 2.416129 6.316108 0.000000 2.392353 2.391834 2.377713 8.977242 10.790511 5.961111 4.609555 3.799536 2.416039 4.425941 6.726320 1.394905 8.134511 2.789844 0.000000 4.131247 4.647799 4.631531 8.204976 10.309717 5.944059 4.608974 3.799087 2.415850 5.055484 6.210362 2.789829 7.699472 1.394776 2.416099 0.000000 2.736446 3.467704 3.454224 9.176162 11.166762 6.510243 5.114341 4.299531 2.789620 5.190425 7.034629 2.415982 8.510026 2.415942 1.394877 1.394921 0.000000 1.366009 1.365917 1.364886 10.248403 11.937650 7.033144 5.735145 5.015728 3.782082 5.240089 7.956539 2.500301 9.306411 4.281299 1.491455 3.781881 2.499970 0.000000 13.540794 12.747849 12.727237 2.349027 2.433198 6.024628 7.116574 7.466878 8.733303 8.387039 4.721931 9.967969 3.674781 8.839024 11.149328 10.152505 11.232221 12.465351 0.000000 12.663438 11.764708 11.676451 1.370916 1.223532 4.805972 6.043878 6.509091 7.882619 7.201845 3.665708 9.021726 2.366642 8.193634 10.278510 9.559798 10.518830 11.516402 1.510194 0.000000 14.970386 14.094465 14.106108 3.699462 2.834876 7.306046 8.489027 8.853824 10.164388 9.695647 6.089656 11.366402 4.877932 10.317670 12.578338 11.639217 12.702414 13.866374 1.506912 2.515464 0.000000 15.882449 15.078926 14.933021 4.532715 3.455944 8.032352 9.235717 9.778631 11.086304 10.351668 6.863676 12.284142 5.625154 11.229883 13.494391 12.542169 13.612507 14.779135 2.513670 3.346048 1.394881 0.000000 15.482172 14.470224 14.670148 4.514587 3.475787 8.002747 9.200480 9.386501 10.712248 10.428431 6.836666 11.878619 5.609361 10.909380 13.103907 12.232044 13.265412 14.362228 2.513807 3.346450 1.395018 2.416069 0.000000 17.203997 16.334893 16.224660 5.839581 4.460489 9.291141 10.541295 11.071125 12.407065 11.621339 8.172670 13.583530 6.867440 12.582776 14.814881 13.902938 14.962253 16.080029 3.796681 4.575599 2.416135 1.394983 2.789859 0.000000 16.835061 15.774621 15.982911 5.825373 4.475681 9.265398 10.510287 10.726228 12.073883 11.689604 8.149851 13.217814 6.854344 12.297486 14.459989 13.623733 14.647080 15.697593 3.796649 4.575727 2.416076 2.789706 1.394896 2.415921 0.000000 17.650948 16.660033 16.717169 6.386979 4.892719 9.848182 11.122014 11.501379 12.859541 12.239136 8.743273 14.014760 7.404682 13.072160 15.263442 14.402690 15.442889 16.509343 4.296696 5.079885 2.789783 2.415873 2.416063 1.394654 1.394916 0.000000 7.057323 6.739660 6.050787 4.812679 6.673609 2.111155 1.098537 2.173254 2.788617 2.122089 2.538480 3.780326 3.988633 3.174407 4.806943 4.346458 5.040548 6.038472 7.048970 6.123153 8.476309 9.148545 9.300928 10.497772 10.630686 11.173955 0.000000 6.859214 6.074304 6.261945 4.655691 6.545371 2.708500 2.195279 1.095914 2.112039 3.508183 2.745357 3.326461 4.031335 2.620146 4.480383 3.984080 4.740972 5.789780 6.739443 5.927261 8.144069 9.141659 8.627173 10.436317 9.988632 10.817356 2.559505 0.000000 6.263679 5.074422 5.295649 5.563116 7.051495 2.703536 2.176563 1.099253 2.135555 2.813140 3.487004 2.645861 4.575700 3.349006 4.011997 4.506718 4.769723 5.009217 7.768703 6.711083 9.069874 10.044670 9.481810 11.277027 10.778591 11.610753 3.083064 1.741888 0.000000 8.751786 7.957381 7.316735 3.932775 5.047853 1.019902 2.051065 3.333195 4.575126 2.483294 2.026256 5.282751 2.630402 5.387325 6.555671 6.640103 7.146214 7.538537 6.220438 4.925619 7.422237 7.993447 8.213067 9.223132 9.413929 9.870479 2.508000 3.695811 3.552996 0.000000 7.279496 6.755482 5.623206 6.064821 7.292678 2.642240 2.177737 3.504410 4.100913 1.096590 3.878068 4.344999 4.843420 4.994014 5.391295 5.926706 6.098340 6.137243 8.364524 7.140276 9.618588 10.138861 10.445444 11.387106 11.660738 12.093395 2.496024 4.347343 3.791067 2.256030 0.000000 5.555571 5.207271 4.041514 6.899189 8.431241 3.390969 2.182412 2.874793 2.827805 1.094260 4.524395 2.804128 5.792764 3.725172 3.689466 4.430015 4.415127 4.456703 9.224427 8.117245 10.581920 11.238998 11.336739 12.537863 12.625394 13.180909 2.431973 3.877927 3.266722 3.500478 1.752750 0.000000 6.409536 5.447461 4.712002 6.418391 7.595522 2.751750 2.184497 2.784128 3.385468 1.095679 4.158527 3.309303 5.128726 4.625407 4.514080 5.551451 5.505480 5.120994 8.759952 7.490116 10.001777 10.711092 10.625616 11.928476 11.851619 12.455980 3.054313 3.791344 2.600172 2.841673 1.770710 1.776190 0.000000 9.244539 8.746538 8.287680 2.619378 4.603938 2.111712 2.659068 3.506273 4.609276 3.917660 1.097609 5.785197 2.141845 4.825505 6.908858 6.127634 7.054909 8.197119 4.778100 3.918134 6.197992 6.833662 7.110021 8.192670 8.424416 8.902402 2.324025 3.227837 4.190825 2.402357 3.945438 4.590685 4.607459 0.000000 8.826632 8.050656 8.028521 2.580168 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2.723533 2.168992 2.665665 3.877424 4.153871 2.908202 4.854330 4.123391 4.967923 6.180297 7.310974 6.355591 7.929743 7.993476 8.773191 8.883892 9.588452 9.644658 0.000000 6.961576 6.194352 6.112176 4.717871 6.436735 2.626134 2.179340 1.106973 2.156880 3.497678 2.854969 3.341043 3.912563 2.770833 4.534380 4.134485 4.863786 5.808738 6.937681 5.960030 7.990273 8.329123 8.905429 9.496343 10.002570 10.276522 2.567861 0.000000 6.336816 5.442152 4.983892 5.750271 7.061289 2.760433 2.171572 1.105040 2.176991 2.732027 3.719303 2.674813 4.584354 3.459960 4.082460 4.636461 4.894910 5.048454 8.069787 6.869940 9.080208 9.553544 9.805088 10.658404 10.881217 11.280989 3.078640 1.776753 0.000000 8.906680 8.590037 7.565818 4.056514 5.158829 1.028103 2.094416 3.342037 4.620523 2.478987 2.092073 5.493499 2.720203 5.328615 6.762067 6.628340 7.265086 7.841328 6.371577 5.067434 6.901082 7.333862 7.369030 8.161126 8.189318 8.562022 2.693964 3.627290 3.482491 0.000000 7.390155 7.585967 6.125187 6.249254 7.549707 2.760574 2.195737 3.532626 4.125479 1.106371 3.980132 4.624766 5.035217 4.802919 5.624013 5.771587 6.142391 6.548342 8.573967 7.376219 9.001164 9.205105 9.518840 9.901156 10.190301 10.375866 2.499900 4.349080 3.774941 2.406034 0.000000 5.624413 5.836876 4.407670 7.068977 8.548544 3.431676 2.193376 2.787197 2.814655 1.102813 4.659439 2.979156 5.880896 3.639126 3.885382 4.413403 4.527916 4.765393 9.461165 8.297358 10.088997 10.284402 10.751019 11.111827 11.541914 11.716750 2.531952 3.831129 3.021468 3.560124 1.784788 0.000000 6.875073 6.604618 5.232514 6.383915 7.457111 2.690774 2.184059 2.847661 3.622023 1.106239 4.154498 3.833528 4.999264 4.744663 5.048259 5.770868 5.909425 5.796282 8.769290 7.439713 9.439853 9.861807 9.933595 10.719106 10.781876 11.157012 3.094176 3.779875 2.562983 2.600985 1.794027 1.791056 0.000000 9.661368 9.429417 8.820153 2.594523 4.577094 2.179606 2.945991 3.912435 4.987983 4.119911 1.115899 6.265210 2.172393 5.075817 7.361531 6.380031 7.423157 8.710309 4.765178 3.895649 5.252807 5.372789 6.094529 6.297684 6.920478 7.016464 2.693764 3.605421 4.566588 2.505237 4.065108 4.925025 4.683303 0.000000 8.912190 8.341956 8.080641 2.660329 4.676526 2.111994 2.682438 2.881381 4.046514 4.167928 1.105236 5.349420 2.156331 4.248563 6.501090 5.630865 6.631667 7.844494 4.916592 4.006015 5.855023 6.165371 6.802750 7.322573 7.863618 8.099527 2.733126 2.181063 3.492180 2.987585 4.567034 4.861589 4.565740 1.782449 0.000000 4.051016 3.229947 2.571547 8.095526 9.491854 4.860224 3.737229 2.766482 2.176477 3.539186 5.918076 1.095550 6.959942 3.431047 2.177191 3.916379 3.447126 2.713595 10.423367 9.272795 11.401671 11.758951 12.166280 12.819938 13.191421 13.502988 4.316150 3.638591 2.437081 5.406827 4.592689 3.010329 3.435701 6.566509 5.642969 0.000000 11.121383 10.544265 9.835846 2.123747 2.624631 2.740001 4.199580 5.022008 6.453512 5.012507 2.205344 7.511164 1.106335 6.982678 8.820428 8.374004 9.212910 9.984077 4.080022 2.668202 4.614307 5.352665 4.952094 6.263240 5.920852 6.517914 4.579340 4.741483 5.137191 2.576110 4.942348 6.066128 5.029073 2.579652 3.099720 7.454016 0.000000 10.498461 9.613253 9.228629 2.131886 2.800690 2.745316 4.052815 4.293218 5.765365 5.114080 2.190861 6.792996 1.103388 6.384321 8.131615 7.792897 8.580461 9.267444 4.175134 2.776575 5.218070 6.061331 5.756754 7.215412 6.958041 7.613446 4.603601 3.772374 4.268784 3.128110 5.423558 6.065487 5.010207 3.101199 2.490641 6.704230 1.792136 0.000000 6.118020 6.071155 6.105866 6.131835 8.264578 4.263930 3.222274 2.751299 2.178840 4.287353 4.267735 3.428476 5.685663 1.097031 3.903994 2.173529 3.438423 5.404113 8.155375 7.506645 8.989012 8.914100 10.090229 9.947437 11.011052 10.951283 2.627055 2.634632 3.802311 5.100181 4.911921 4.109804 5.073061 4.360270 3.592645 4.339432 6.464716 5.932239 0.000000 4.856343 5.406282 5.765716 8.606822 10.763638 6.573589 5.300759 4.729044 3.456497 5.895287 6.739415 3.915827 8.180565 2.177102 3.426482 1.094950 2.172363 4.693308 10.539509 9.979735 11.332819 11.118063 12.482218 12.080507 13.344136 13.163090 4.693056 4.862526 5.596711 7.315492 6.496871 5.279829 6.692909 6.745048 6.093763 5.011327 8.924956 8.402432 2.501731 0.000000 2.470782 3.485798 3.987303 10.322471 12.282182 7.659015 6.238509 5.470730 3.952714 6.339571 8.225032 3.449566 9.619453 3.443898 2.180060 2.184213 1.093965 2.738692 12.439702 11.676383 13.311693 13.245552 14.363310 14.231126 15.274249 15.217499 5.968153 5.939011 5.968565 8.313914 7.066902 5.440723 6.894948 8.427870 7.675038 4.347690 10.284054 9.665707 4.346598 2.513131 0.000000 13.325560 12.657417 12.600397 2.438495 3.312309 6.062989 7.086878 7.393090 8.498016 8.429937 4.638512 9.827919 3.924205 8.415743 10.910260 9.657392 10.845294 12.287507 1.101326 2.155022 2.175928 2.641794 3.466779 4.053073 4.630666 4.868524 6.965076 6.534097 7.851423 6.442526 8.510096 9.253595 8.744977 4.535652 4.543443 10.120495 4.439669 4.344636 7.502998 9.805638 11.807777 0.000000 14.490771 13.641001 13.562567 3.222074 2.691044 6.898444 8.109899 8.383771 9.632714 9.354318 5.628138 10.877835 4.496140 9.747493 12.059246 11.049672 12.148550 13.358051 1.105210 2.128417 2.171849 3.302719 2.832155 4.508375 4.173347 4.859984 8.186892 7.550116 8.640703 7.165639 9.438794 10.269131 9.484325 5.725528 5.663769 11.020201 4.794637 4.647244 8.923709 11.301209 13.152219 1.793311 0.000000 14.224919 13.902665 13.671599 3.910317 4.889690 7.067619 7.962566 8.580629 9.537221 9.192271 5.655153 10.926226 5.273160 9.228377 11.894169 10.355958 11.647351 13.339532 2.758181 3.819267 2.177848 1.096704 3.438335 2.178940 3.918242 3.442397 7.566999 7.856987 9.219583 7.272654 9.030916 9.967574 9.702130 5.074125 5.747688 11.342242 5.517628 6.041077 8.215395 10.329997 12.538421 2.379908 3.562782 0.000000 15.690983 15.005594 14.538584 4.260262 2.768373 7.445543 8.830826 9.493254 10.861819 9.766349 6.417088 12.048585 5.125617 11.117127 13.309968 12.471633 13.515059 14.560023 2.758238 3.001731 2.177975 3.436482 1.096224 3.921569 2.180147 3.445698 8.962133 8.901084 9.668064 7.324768 9.580773 10.796865 9.820760 6.351015 6.899715 12.072083 4.796259 5.476844 10.346354 12.795407 14.553563 3.820608 2.749480 4.342509 0.000000 15.996430 15.894748 15.439614 5.928369 6.471437 8.729866 9.630409 10.507717 11.443982 10.648257 7.468069 12.812211 7.093126 11.106743 13.751337 12.177444 13.470598 15.191545 4.735602 5.679427 3.448184 2.177700 3.921286 1.095894 3.439650 2.179905 9.160588 9.930494 11.162120 8.696695 10.254944 11.435190 11.199667 6.700056 7.791274 13.224475 7.014288 7.978210 10.101917 12.095364 14.325911 4.732355 5.418894 2.505194 5.017445 0.000000 17.318375 16.872610 16.217250 6.166776 5.062578 9.042437 10.364231 11.269470 12.573783 11.152246 8.064001 13.786484 6.986709 12.724322 14.997700 14.025912 15.119751 16.278691 4.734978 5.165590 3.446565 3.917393 2.174965 3.438558 1.095857 2.180057 10.347653 10.779374 11.539238 8.744231 10.747100 12.169741 11.306914 7.716213 8.679575 13.859995 6.464672 7.562090 11.904355 14.263809 16.124352 5.597494 4.920458 5.014091 2.507037 4.347103 0.000000 17.463579 17.281787 16.634589 6.828820 6.545170 9.605952 10.720463 11.717754 12.835979 11.554212 8.511146 14.133102 7.806881 12.726183 15.201871 13.902223 15.106091 16.571102 5.470024 6.197290 3.938889 3.443934 3.444972 2.180831 2.182419 1.095774 10.439921 11.227213 12.201852 9.357288 11.058522 12.463188 11.936237 7.868566 9.056186 14.382837 7.415401 8.610739 11.805308 13.961012 16.028138 5.943899 5.934222 4.348380 4.351292 2.513973 2.513818 0.000000 0.5983872 0.0431796 0.0423127 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= 274 274 274 274 274 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 14013 LenP2D= 42755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.72D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 271 273 274 274 274 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1277.98986394773 -1278.16011879597 -0.170254848244 -1278.32112235836 -0.161003562389 -1277.19279202970 1.128330328660 -1278.37472230241 -1.181930272708 -1278.48671771975 -0.111995417335 -1278.48944071418 -0.002722994437 -1278.49043775387 -0.000997039685 -1278.49050018353 -0.000062429666 -1278.49051303569 -0.000012852159 -1278.49049209128 0.000020944411 -1278.49049541320 -0.000003321921 -1278.49049410930 0.000001303901 -1278.49049564993 -0.000001540632 -1278.49049570299 -0.000000053061 -1278.49049570400 -0.000000001011 -1278.49049570403 -0.000000000028 -1278.49049570409 -0.000000000058 -1278.49049570 18 1.274099744865e+03 -7.193063757182e+03 2.540569127503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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. 8.63957292e-01 -9.82182778e-01 -1.14768498e+00 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 9 9 9 8 8 7 6 6 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 1 1 1 1 1 1 1 1 1 1 -0.032085273 -0.024554607 -0.014792226 0.003549548 0.003746594 0.046568297 0.000553015 0.044347285 -0.018957158 0.001643655 -0.023664448 -0.010011740 0.003698801 0.035846096 0.013732372 0.001724642 -0.002585627 0.008231954 -0.008001627 0.012688236 0.006211876 -0.007715039 -0.005300920 0.006241604 0.017333718 0.009969054 0.005299927 -0.005752570 0.000887959 -0.000477523 0.017607698 -0.006476690 0.000717733 -0.004346237 0.007281247 0.005243428 -0.022213137 0.020561936 0.007320931 0.001385812 -0.008277502 -0.006592993 -0.006305783 -0.002115148 -0.000145141 0.000226274 -0.007480679 -0.005210522 -0.010811322 -0.009499306 -0.005503978 0.018979053 -0.016042006 -0.009225087 0.007606469 -0.005005459 0.000035997 0.012610131 -0.028803579 -0.008818680 -0.016212222 -0.003603641 -0.004467958 0.002169925 0.003253273 -0.007816627 -0.000819112 -0.003031424 0.008049016 0.006554248 0.004782680 -0.008054746 0.003373648 -0.002524893 0.010521121 0.012556999 0.002025500 0.003174790 -0.000786979 -0.010854664 -0.010238648 0.007593051 -0.002607632 -0.002515489 0.002227782 0.007472085 0.001320194 0.000713405 0.010767854 -0.002022867 0.004241741 0.004111397 -0.004211338 -0.005389633 -0.002232172 -0.000934194 -0.000084296 0.002526546 0.005570487 0.002153167 -0.006363405 -0.012564562 -0.004474207 -0.003076991 0.004890844 0.001571018 0.004515162 0.003219891 0.002334783 0.008161443 -0.001064886 -0.001011709 0.004956281 0.004371989 0.006405353 -0.001746135 -0.000521836 -0.001205498 -0.005185788 -0.002938895 -0.005830849 -0.000247777 0.000229161 -0.004331786 -0.002476841 -0.005094729 -0.005472107 -0.004601912 0.000316934 -0.003773099 0.001079118 -0.005762106 -0.005397038 -0.002619877 0.003553958 0.004231463 0.002587350 -0.004491364 0.002382069 -0.001586899 0.006061536 0.006592055 0.000998925 0.001551250 0.046568297 0.010389572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1278.51668154012 -1278.51668808527 -0.000006545142 -1278.51664812067 0.000039964596 -1278.51664984322 -0.000001722552 -1278.51664893689 0.000000906332 -1278.51665127929 -0.000002342397 -1278.51665143713 -0.000000157846 -1278.51665143896 -0.000000001823 -1278.51665143913 -0.000000000173 -1278.51665143919 -0.000000000059 -1278.51665144 10 1.272339284350e+03 -7.156842215205e+03 2.523662467088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.304408 -24.302036 -24.296143 -18.812572 -18.765361 -13.994876 -10.150871 -10.034230 -9.959655 -9.949242 -9.946236 -9.937226 -9.936255 -9.933506 -9.931788 -9.930008 -9.928540 -9.926132 -9.922700 -9.910977 -9.910623 -9.909835 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0.152041 0.156193 0.160220 0.162605 0.164293 0.170441 0.176799 0.179198 0.184760 0.189457 0.191725 0.199220 0.204100 0.208658 0.215809 0.216812 0.219501 0.224145 0.232155 0.247780 0.248392 0.252513 0.255805 0.264021 0.267522 0.273639 0.275291 0.281885 0.284691 0.291615 0.293699 0.299401 0.307155 0.310209 0.316808 0.325841 0.329951 0.336269 0.340877 0.345354 0.347714 0.349583 0.352956 0.357045 0.361066 0.365654 0.369968 0.372988 0.377646 0.384910 0.387555 0.392558 0.397370 0.400046 0.403575 0.409898 0.413011 0.422141 0.424248 0.436058 0.440183 0.450581 0.452133 0.454042 0.464166 0.467654 0.480346 0.487688 0.491819 0.498890 0.510809 0.520980 0.528208 0.533374 0.548533 0.567597 0.570235 0.601774 0.603247 0.609821 0.618381 0.624496 0.626574 0.640037 0.648871 0.673478 0.675366 0.691679 0.692473 0.727991 0.748342 0.756493 0.762698 0.775645 0.779014 0.792420 0.804447 0.823068 0.826200 0.841428 0.852109 0.868953 0.872490 0.875359 0.896647 0.908293 0.912212 0.922726 0.928345 0.934958 0.941657 0.951858 0.960691 0.982980 0.989125 0.997521 1.000012 1.006638 1.024556 1.030368 1.042075 1.054567 1.068196 1.070728 1.079752 1.089264 1.093095 1.104907 1.117853 1.121307 1.126918 1.132486 1.142577 1.151413 1.169291 1.176468 1.198708 1.214990 1.251416 1.259537 1.275765 1.307477 1.311932 1.361455 1.383735 1.410649 1.469385 1.474600 1.523335 1.645873 1.721071 1.796048 1.847675 2.178990 22.248046 22.280181 22.403719 22.434018 22.484681 22.523187 22.538352 22.544578 22.551192 22.559326 22.604938 22.625580 22.629141 22.645007 22.657407 22.671463 22.675442 22.698016 22.764775 22.771662 31.507472 41.498410 41.524894 52.910101 52.932084 53.061036 37.166708 37.166846 37.167188 29.115750 29.117134 22.048898 15.964907 15.957174 15.958376 15.953373 15.960685 15.955392 15.957964 15.954646 15.953488 15.955469 15.954642 15.956215 15.954755 15.955783 15.955407 15.956088 15.955823 15.956268 15.954837 15.956163 3.299141 3.871912 3.883371 2.487895 2.813006 1.722186 1.539449 1.485435 1.603413 1.593415 1.618037 1.580871 1.606338 1.673516 1.843546 1.928542 1.595256 1.638141 1.870694 1.649628 1.434990 1.497435 1.514860 2.031376 2.646235 2.305087 1.417126 1.065506 1.412400 1.171125 1.358492 1.382858 1.325956 1.399375 1.416826 1.288164 1.409709 1.259310 1.815575 2.207759 2.232871 2.963217 1.527754 1.200871 1.548494 2.037069 2.060600 2.115986 1.978508 2.304996 1.456696 1.779991 3.381244 1.430136 1.437882 1.710782 1.281740 1.386201 1.421146 1.709143 1.440124 1.611102 1.357332 2.255664 1.293591 1.246692 2.008693 1.185496 1.571941 1.659750 1.674685 1.459629 2.022834 1.382482 1.705796 2.912238 2.261629 2.277240 3.888653 1.246843 1.373669 1.306723 1.500897 1.358886 1.248219 1.201905 1.614794 1.867301 1.375989 1.179714 1.341960 1.249406 1.202668 1.324267 1.368527 1.418854 1.429955 1.252946 1.275973 1.264782 1.310723 1.373161 1.296339 1.205847 1.482428 1.450361 1.552617 1.639858 1.382659 1.465237 1.403834 1.563909 1.328504 1.358145 1.207245 1.457120 1.377651 1.169553 1.380085 1.552053 1.420414 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13102 0.86124 1.03040 0.91117 1.25939 1.39758 1.25393 0.40762 0.49939 0.41469 1.13104 0.86124 1.03113 0.91358 1.37240 1.34975 1.18230 0.47699 0.47174 0.37635 1.13103 0.86124 1.02997 0.91440 1.41704 1.09731 1.39483 0.50161 0.32775 0.49396 1.13242 0.85926 0.95428 0.89006 1.02026 1.17613 1.21495 0.20116 0.38915 0.42244 1.13254 0.85916 0.97633 0.85786 1.26001 1.07535 1.04052 0.43945 0.28105 0.32068 1.15932 0.83106 0.82610 0.77891 0.91097 0.92537 1.21691 0.10665 0.11688 0.46736 1.17442 0.81415 0.73409 0.55014 0.80075 0.88568 0.87845 0.00320 0.05932 0.14277 1.17427 0.81408 0.72328 0.68815 0.87583 0.90836 0.89105 0.13247 0.20832 0.16449 1.17442 0.81396 0.75768 0.39292 0.91291 0.83553 0.82620 -0.19654 -0.03204 -0.01953 1.17423 0.81430 0.72297 0.71000 0.91731 0.87388 0.92441 0.22493 0.16142 0.22034 1.17430 0.81423 0.73173 0.62966 0.84764 0.87740 0.91617 0.06996 0.14018 0.18776 1.17437 0.81391 0.75033 0.59261 0.91211 0.85840 0.84599 0.09625 0.23896 0.24156 1.17444 0.81411 0.75037 0.61867 0.79012 0.83009 0.95633 0.05803 0.12195 0.16433 1.17440 0.81401 0.75384 0.56457 0.93688 0.84050 0.82992 0.18905 0.14211 0.14445 1.17429 0.81405 0.75525 0.39122 0.87222 0.88018 0.87913 -0.11117 0.02517 0.02508 1.17441 0.81413 0.75573 0.52373 0.91118 0.85279 0.84403 -0.04924 0.19087 0.19423 1.17438 0.81405 0.75247 0.57651 0.94622 0.83374 0.83237 0.12841 0.14803 0.16011 1.17490 0.81367 0.81416 0.37580 0.87141 0.70812 0.69882 0.10831 0.09649 0.09296 1.17419 0.81413 0.72219 0.73637 0.88640 0.88981 0.93152 0.13780 0.15774 0.19952 1.17468 0.81394 0.80978 0.24549 0.81289 0.85000 0.76072 0.05350 0.07098 0.11870 1.17442 0.81402 0.75675 0.38790 0.83558 0.85385 0.88303 0.00938 -0.02890 -0.13499 1.17441 0.81407 0.75345 0.54582 0.86163 0.85765 0.88915 0.18845 0.23355 0.09530 1.17439 0.81406 0.75255 0.55769 0.84593 0.84595 0.92045 0.10161 0.13839 0.21562 1.17442 0.81416 0.75621 0.51802 0.84620 0.84534 0.91092 0.08117 0.11167 0.16285 1.17442 0.81415 0.75646 0.51854 0.85596 0.85516 0.89088 0.15079 0.19452 0.00836 1.17442 0.81418 0.75562 0.53216 0.85977 0.84289 0.89913 0.17408 0.11378 0.07599 0.51689 0.27404 0.51299 0.26950 0.51182 0.25483 0.50499 0.22985 0.51043 0.27396 0.51004 0.24509 0.50789 0.26946 0.51191 0.27504 0.51619 0.26656 0.51231 0.21899 0.51179 0.26624 0.51100 0.24439 0.51522 0.24402 0.51499 0.24914 0.51175 0.22242 0.50968 0.25531 0.50564 0.24963 0.51626 0.25163 0.51283 0.22798 0.51603 0.25741 0.51582 0.25666 0.51581 0.25482 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 42 43 44 45 46 47 48 F F F O O N C C 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 H H H H H H H H H H -0.166427 -0.166546 -0.169138 -0.260121 -0.242931 -0.339524 -0.042964 -0.580296 0.534502 -0.743792 -0.389024 -0.524478 -0.278432 -0.389719 0.294586 -0.211870 -0.366280 0.245357 -0.649664 0.289325 0.448963 -0.413469 -0.366631 -0.220964 -0.219239 -0.242022 0.209074 0.217511 0.233348 0.265164 0.215605 0.244869 0.222645 0.213054 0.217250 0.268707 0.221977 0.244612 0.240767 0.235868 0.265835 0.235014 0.244732 0.232113 0.259197 0.226560 0.227518 0.229377 0.00000 1.33353479e+00 -5.77883471e-01 -1.26241502e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3895 -1.4688 -3.2087 4.8931 -193.8663 -145.5445 -152.4468 2.9541 -2.8881 1.2480 -29.9138 18.4080 11.5058 2.9541 -2.8881 1.2480 429.8727 10.3204 5.9684 -6.6395 -13.3824 -86.5424 -6.4026 -22.5893 -8.3329 -36.1669 -30041.6271 -1208.4864 -1309.7716 585.4906 -753.0697 -83.5823 -132.4143 -636.2645 -157.3642 -4693.5476 -4626.2387 -391.4474 75.8317 -123.5650 -86.3128 0 -1278.5166514 5.478E-9 4.789E-6 -22.2401743,13.6859083,8.554266,2.1963198,-2.1472038,0.9278279 C01 [X(C20H22F3N1O2)] 1.3335348 -0.5778835 -1.262415 @ -0.000000519 -0.000003605 -0.000005130 -0.000001691 -0.000002701 -0.000001772 -0.000000054 0.000011740 -0.000000698 0.000005825 0.000004320 0.000003788 0.000001868 0.000008899 0.000006972 -0.000002752 0.000010894 0.000018608 -0.000014488 -0.000011480 -0.000005449 0.000003583 0.000002967 -0.000005805 0.000000111 -0.000000325 -0.000001423 0.000001562 0.000000848 -0.000002415 0.000015250 -0.000015716 -0.000006322 -0.000000080 -0.000004705 0.000000495 -0.000004314 0.000000478 0.000000077 0.000000260 -0.000000984 -0.000001803 -0.000002488 0.000002649 -0.000001290 0.000001020 -0.000001762 0.000000191 0.000001121 -0.000004910 -0.000003853 0.000006247 -0.000018137 -0.000005463 -0.000006564 0.000003166 0.000011861 -0.000009683 -0.000009919 -0.000009648 0.000004247 0.000003360 -0.000003244 -0.000001950 0.000001151 0.000006382 0.000000401 0.000003496 0.000001857 0.000005178 0.000003652 0.000002126 -0.000001705 0.000002900 0.000006889 -0.000001483 -0.000001814 0.000000016 0.000001676 0.000001184 -0.000001158 -0.000001516 -0.000001200 0.000001701 -0.000000844 0.000000554 -0.000002746 0.000002049 0.000002505 -0.000008136 -0.000001039 -0.000001141 -0.000002041 -0.000000424 -0.000001509 -0.000002154 -0.000000706 -0.000000946 -0.000002305 -0.000001700 0.000001641 0.000002421 -0.000002302 0.000002056 -0.000001236 -0.000001048 -0.000000371 -0.000003635 -0.000000359 0.000001391 0.000001019 0.000000585 0.000002282 0.000000881 0.000000681 -0.000001413 -0.000001251 0.000002283 -0.000002437 -0.000000982 0.000001142 -0.000002663 -0.000001545 0.000001161 0.000002647 0.000000001 0.000000509 0.000003278 0.000000972 0.000001658 0.000001085 0.000002305 -0.000001685 0.000002428 0.000003389 0.000000487 0.000000887 0.000003582 -0.000000525 0.000002652 0.000001779 0.000001014 0.000002628 0.000004196 343.21470959999976 AuxInfo=1/0/N:10,26,24,25,16,22,23,14,17,11,13,8,12,19,7,21,9,15,20,18,1,2,3,6,5,4/E:(3,4)(6,7)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,16.3,17.3,18.3,19.3,25.1/rA:48FFFOO1NCCC3CCC3CC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s9;s4s11;s9;s12;s14;s15s16;s1s2s3s15;;s4s5s19;s19;s21;s21;s22;s23;s24s25;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s13;s13;s14;s16;s17;s19;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000052726 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H22F3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.21470959999976 0 1 AuxInfo=1/0/N:10,26,24,25,16,22,23,14,17,11,13,8,12,19,7,21,9,15,20,18,1,2,3,6,5,4/E:(3,4)(6,7)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,16.3,17.3,18.3,19.3,25.1/rA:48FFFOO1NCCC3CCC3CC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s9;s4s11;s9;s12;s14;s15s16;s1s2s3s15;;s4s5s19;s19;s21;s21;s22;s23;s24s25;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s13;s13;s14;s16;s17;s19;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29131.inp" -scrdir="/scratch/" chk=000052726-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052726 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 19 19 19 16 16 14 12 12 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 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1 1 0 0 2 0 0 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 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 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| 0.000130 0.000040 0.144271 0.024851 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.743902e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2082.3237851601 304 712 304 96 96 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 48 48 48 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 0 0 0 0 0 0 0 343.21470959999976 AuxInfo=1/0/N:10,26,24,25,16,22,23,14,17,11,13,8,12,19,7,21,9,15,20,18,1,2,3,6,5,4/E:(3,4)(6,7)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,16.3,17.3,18.3,19.3,25.1/rA:48FFFOO1NCCC3CCC3CC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s9;s4s11;s9;s12;s14;s15s16;s1s2s3s15;;s4s5s19;s19;s21;s21;s22;s23;s24s25;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s13;s13;s14;s16;s17;s19;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265073 0.000000 2.272441 2.262632 0.000000 11.547205 10.899110 10.578395 0.000000 13.247119 12.406469 11.996443 2.330104 0.000000 8.400171 7.967068 7.176282 3.730946 5.129950 0.000000 6.995558 6.755523 5.920892 4.925272 6.547193 1.482719 0.000000 6.231976 5.611989 5.214041 5.396995 7.017725 2.489675 1.564874 0.000000 4.871506 4.473753 4.245537 6.682803 8.453938 3.849908 2.576183 1.518266 0.000000 6.628225 6.612795 5.296683 6.161376 7.523378 2.464754 1.540443 2.564797 3.162421 0.000000 9.303404 8.840058 8.307034 2.418703 4.240807 1.476035 2.517333 3.232303 4.515078 3.794916 0.000000 3.708800 3.208324 2.862256 7.935655 9.553445 4.851886 3.566148 2.556283 1.414806 3.614776 5.736844 0.000000 10.589137 9.926561 9.426442 1.492719 2.751729 2.452619 3.814731 4.383678 5.797144 4.906821 1.531145 6.933375 0.000000 5.049788 5.011647 5.036614 6.883902 8.897081 4.530025 3.274128 2.552914 1.421261 4.042507 4.850691 2.433847 6.253331 0.000000 2.432671 2.440149 2.432364 9.140152 10.867564 6.138043 4.766321 3.856051 2.457784 4.725594 6.946788 1.414971 8.221489 2.807019 0.000000 4.209086 4.563561 4.809123 8.243091 10.294157 5.886951 4.553066 3.856107 2.467321 5.060970 6.235126 2.820890 7.656162 1.411359 2.432921 0.000000 2.808849 3.351172 3.661919 9.287328 11.212523 6.587916 5.182759 4.376823 2.858783 5.360233 7.170968 2.459381 8.548480 2.448278 1.413294 1.411464 0.000000 1.415203 1.427191 1.419441 10.446767 12.045082 7.299245 5.968409 5.069629 3.821665 5.667103 8.238196 2.514584 9.440495 4.307290 1.500863 3.811450 2.524176 0.000000 13.815557 13.107450 12.928755 2.408393 2.475212 6.131925 7.317294 7.723201 8.948749 8.554288 4.805465 10.232577 3.793206 9.010390 11.394161 10.309924 11.440575 12.727885 0.000000 12.845185 12.095831 11.784321 1.396634 1.252025 4.887128 6.191170 6.643607 7.984973 7.334569 3.717828 9.192722 2.451280 8.245532 10.435328 9.610560 10.633793 11.702957 1.524286 0.000000 14.718777 14.183209 13.843710 3.342029 3.216866 6.840700 8.037778 8.675957 9.882484 9.160809 5.551162 11.188081 4.619644 9.883460 12.330116 11.158908 12.328430 13.687978 1.531158 2.524673 0.000000 14.813932 14.457772 14.117918 3.997279 4.471548 7.255685 8.292767 9.002106 10.068998 9.432337 5.910706 11.427563 5.303096 9.883724 12.469007 11.070693 12.318233 13.883069 2.559045 3.597368 1.416475 0.000000 15.629955 15.070441 14.602663 4.198524 3.298850 7.471097 8.779177 9.508886 10.802767 9.757507 6.338900 12.050926 5.226509 10.927824 13.254878 12.241439 13.353474 14.562015 2.561301 3.135365 1.418801 2.444112 0.000000 15.800047 15.572669 15.110831 5.213636 5.489761 8.212886 9.236543 10.088859 11.133185 10.259173 6.953733 12.483518 6.388953 10.919287 13.503185 12.070964 13.325382 14.917710 3.862253 4.786885 2.458380 1.414346 2.825403 0.000000 16.564683 16.140110 15.561609 5.366082 4.581628 8.400437 9.672426 10.540394 11.797973 10.555687 7.317864 13.053528 6.321994 11.869868 14.229136 13.150294 14.285068 15.548579 3.860722 4.446583 2.456279 2.821544 1.412225 2.444501 0.000000 16.650503 16.382337 15.807748 5.800198 5.539015 8.745437 9.888615 10.812299 11.956143 10.796164 7.597729 13.260790 6.841017 11.871364 14.350855 13.076545 14.277275 15.721734 4.374260 5.135679 2.843118 2.450030 2.451956 1.413362 1.414976 0.000000 7.046628 7.068477 6.300155 5.010399 6.887968 2.153494 1.119008 2.180660 2.723532 2.168992 2.665664 3.877423 4.153871 2.908201 4.854330 4.123391 4.967923 6.180297 7.310974 6.355591 7.929743 7.993476 8.773191 8.883892 9.588452 9.644658 0.000000 6.961577 6.194353 6.112176 4.717871 6.436735 2.626134 2.179339 1.106972 2.156880 3.497678 2.854968 3.341043 3.912562 2.770834 4.534380 4.134486 4.863786 5.808739 6.937681 5.960029 7.990273 8.329123 8.905428 9.496343 10.002569 10.276522 2.567861 0.000000 6.336816 5.442151 4.983891 5.750272 7.061289 2.760434 2.171572 1.105040 2.176990 2.732028 3.719303 2.674813 4.584354 3.459959 4.082459 4.636461 4.894910 5.048454 8.069787 6.869940 9.080208 9.553544 9.805088 10.658405 10.881217 11.280989 3.078640 1.776752 0.000000 8.906680 8.590037 7.565818 4.056514 5.158828 1.028103 2.094416 3.342037 4.620522 2.478987 2.092073 5.493498 2.720203 5.328615 6.762068 6.628341 7.265086 7.841328 6.371578 5.067433 6.901082 7.333863 7.369030 8.161126 8.189318 8.562022 2.693964 3.627290 3.482492 0.000000 7.390154 7.585967 6.125187 6.249254 7.549706 2.760574 2.195738 3.532625 4.125478 1.106370 3.980132 4.624765 5.035217 4.802918 5.624013 5.771587 6.142390 6.548342 8.573968 7.376219 9.001164 9.205105 9.518840 9.901156 10.190300 10.375866 2.499899 4.349080 3.774940 2.406034 0.000000 5.624414 5.836876 4.407671 7.068977 8.548543 3.431676 2.193376 2.787197 2.814655 1.102812 4.659438 2.979156 5.880896 3.639127 3.885382 4.413403 4.527916 4.765394 9.461165 8.297357 10.088996 10.284401 10.751018 11.111826 11.541913 11.716750 2.531951 3.831128 3.021468 3.560123 1.784787 0.000000 6.875073 6.604619 5.232514 6.383916 7.457111 2.690775 2.184060 2.847662 3.622023 1.106240 4.154498 3.833528 4.999264 4.744663 5.048259 5.770869 5.909425 5.796282 8.769290 7.439713 9.439853 9.861807 9.933595 10.719107 10.781875 11.157012 3.094176 3.779875 2.562984 2.600986 1.794027 1.791055 0.000000 9.661368 9.429417 8.820153 2.594524 4.577093 2.179606 2.945991 3.912436 4.987983 4.119912 1.115899 6.265210 2.172394 5.075817 7.361531 6.380031 7.423157 8.710310 4.765178 3.895649 5.252807 5.372789 6.094528 6.297684 6.920478 7.016464 2.693765 3.605421 4.566588 2.505237 4.065108 4.925025 4.683303 0.000000 8.912191 8.341956 8.080641 2.660329 4.676525 2.111993 2.682438 2.881381 4.046514 4.167929 1.105235 5.349420 2.156331 4.248563 6.501090 5.630866 6.631668 7.844494 4.916592 4.006015 5.855023 6.165371 6.802750 7.322573 7.863618 8.099527 2.733126 2.181063 3.492180 2.987585 4.567034 4.861589 4.565741 1.782449 0.000000 4.051017 3.229948 2.571547 8.095525 9.491853 4.860224 3.737229 2.766482 2.176476 3.539186 5.918076 1.095550 6.959942 3.431047 2.177192 3.916379 3.447126 2.713596 10.423366 9.272794 11.401671 11.758950 12.166279 12.819937 13.191420 13.502987 4.316149 3.638590 2.437080 5.406826 4.592688 3.010328 3.435700 6.566509 5.642969 0.000000 11.121384 10.544266 9.835846 2.123746 2.624631 2.740001 4.199579 5.022009 6.453512 5.012507 2.205344 7.511164 1.106335 6.982678 8.820428 8.374004 9.212910 9.984078 4.080022 2.668201 4.614307 5.352664 4.952094 6.263240 5.920851 6.517913 4.579340 4.741482 5.137192 2.576110 4.942349 6.066128 5.029074 2.579652 3.099720 7.454016 0.000000 10.498461 9.613253 9.228628 2.131886 2.800690 2.745316 4.052814 4.293218 5.765365 5.114080 2.190862 6.792996 1.103387 6.384321 8.131614 7.792897 8.580460 9.267444 4.175134 2.776575 5.218070 6.061330 5.756754 7.215412 6.958041 7.613446 4.603601 3.772374 4.268784 3.128109 5.423557 6.065487 5.010207 3.101199 2.490641 6.704229 1.792136 0.000000 6.118020 6.071156 6.105866 6.131836 8.264578 4.263930 3.222274 2.751299 2.178841 4.287354 4.267735 3.428476 5.685663 1.097031 3.903994 2.173529 3.438423 5.404113 8.155375 7.506645 8.989012 8.914100 10.090229 9.947438 11.011052 10.951283 2.627055 2.634633 3.802310 5.100181 4.911921 4.109805 5.073062 4.360270 3.592645 4.339431 6.464716 5.932240 0.000000 4.856344 5.406283 5.765716 8.606822 10.763637 6.573590 5.300759 4.729044 3.456497 5.895287 6.739414 3.915828 8.180565 2.177102 3.426482 1.094950 2.172364 4.693308 10.539509 9.979735 11.332819 11.118064 12.482218 12.080507 13.344136 13.163090 4.693056 4.862526 5.596710 7.315492 6.496871 5.279830 6.692909 6.745048 6.093763 5.011327 8.924956 8.402432 2.501731 0.000000 2.470782 3.485798 3.987303 10.322471 12.282182 7.659015 6.238510 5.470730 3.952715 6.339571 8.225032 3.449566 9.619453 3.443899 2.180059 2.184213 1.093965 2.738691 12.439702 11.676383 13.311693 13.245552 14.363311 14.231126 15.274249 15.217499 5.968152 5.939011 5.968564 8.313914 7.066901 5.440723 6.894948 8.427871 7.675038 4.347690 10.284054 9.665707 4.346598 2.513132 0.000000 13.325560 12.657417 12.600397 2.438495 3.312309 6.062988 7.086877 7.393089 8.498016 8.429938 4.638512 9.827919 3.924205 8.415742 10.910259 9.657392 10.845294 12.287507 1.101327 2.155022 2.175928 2.641793 3.466779 4.053073 4.630666 4.868524 6.965076 6.534096 7.851423 6.442526 8.510096 9.253595 8.744977 4.535651 4.543443 10.120495 4.439669 4.344636 7.502998 9.805637 11.807777 0.000000 14.490771 13.641001 13.562567 3.222074 2.691045 6.898443 8.109898 8.383771 9.632713 9.354318 5.628138 10.877834 4.496140 9.747493 12.059246 11.049672 12.148550 13.358051 1.105209 2.128417 2.171848 3.302718 2.832155 4.508375 4.173346 4.859983 8.186892 7.550116 8.640704 7.165639 9.438794 10.269130 9.484326 5.725528 5.663769 11.020200 4.794637 4.647244 8.923709 11.301209 13.152219 1.793311 0.000000 14.224919 13.902665 13.671599 3.910318 4.889690 7.067619 7.962566 8.580629 9.537222 9.192272 5.655153 10.926226 5.273161 9.228377 11.894169 10.355958 11.647351 13.339532 2.758182 3.819268 2.177847 1.096704 3.438335 2.178939 3.918243 3.442397 7.567000 7.856987 9.219583 7.272654 9.030916 9.967573 9.702131 5.074125 5.747688 11.342241 5.517628 6.041077 8.215395 10.329997 12.538422 2.379908 3.562781 0.000000 15.690983 15.005595 14.538583 4.260262 2.768374 7.445542 8.830825 9.493254 10.861819 9.766349 6.417089 12.048585 5.125617 11.117127 13.309968 12.471633 13.515060 14.560023 2.758238 3.001731 2.177975 3.436482 1.096224 3.921569 2.180146 3.445697 8.962133 8.901084 9.668065 7.324768 9.580773 10.796865 9.820760 6.351015 6.899715 12.072083 4.796259 5.476844 10.346354 12.795407 14.553563 3.820609 2.749480 4.342509 0.000000 15.996430 15.894748 15.439614 5.928369 6.471436 8.729866 9.630409 10.507717 11.443981 10.648257 7.468069 12.812210 7.093126 11.106743 13.751337 12.177444 13.470598 15.191545 4.735602 5.679426 3.448183 2.177700 3.921286 1.095894 3.439650 2.179905 9.160589 9.930494 11.162120 8.696695 10.254944 11.435189 11.199667 6.700055 7.791273 13.224475 7.014288 7.978210 10.101918 12.095364 14.325912 4.732355 5.418893 2.505193 5.017445 0.000000 17.318375 16.872611 16.217250 6.166776 5.062578 9.042437 10.364231 11.269470 12.573783 11.152246 8.064001 13.786484 6.986709 12.724321 14.997700 14.025913 15.119752 16.278691 4.734979 5.165591 3.446566 3.917393 2.174965 3.438559 1.095856 2.180056 10.347653 10.779375 11.539238 8.744232 10.747100 12.169741 11.306914 7.716213 8.679576 13.859995 6.464672 7.562090 11.904355 14.263810 16.124352 5.597494 4.920458 5.014091 2.507037 4.347103 0.000000 17.463580 17.281787 16.634589 6.828820 6.545170 9.605952 10.720462 11.717755 12.835980 11.554212 8.511146 14.133102 7.806882 12.726183 15.201871 13.902223 15.106091 16.571102 5.470025 6.197291 3.938889 3.443934 3.444972 2.180831 2.182420 1.095774 10.439922 11.227213 12.201852 9.357288 11.058523 12.463188 11.936237 7.868567 9.056186 14.382836 7.415401 8.610739 11.805308 13.961012 16.028138 5.943899 5.934222 4.348380 4.351292 2.513972 2.513818 0.000000 C20H22F3NO2 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 0 0 0 0 0 0 0 343.21470959999976 AuxInfo=1/0/N:10,26,24,25,16,22,23,14,17,11,13,8,12,19,7,21,9,15,20,18,1,2,3,6,5,4/E:(3,4)(6,7)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,16.3,17.3,18.3,19.3,25.1/rA:48FFFOO1NCCC3CCC3CC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s9;s4s11;s9;s12;s14;s15s16;s1s2s3s15;;s4s5s19;s19;s21;s21;s22;s23;s24s25;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s13;s13;s14;s16;s17;s19;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5983872 0.0431796 0.0423127 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= 20100 NPrTT= 102990 LenC2= 14013 LenP2D= 42755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.72D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 273 273 274 274 274 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1278.03642107011 -1278.19387496703 -0.157453896914 -1278.32503679522 -0.131161828189 -1277.26646102337 1.058575771847 -1278.41453887759 -1.148077854222 -1278.50555048806 -0.091011610465 -1278.51530488631 -0.009754398252 -1278.51649458260 -0.001189696289 -1278.51655228988 -0.000057707281 -1278.51658143831 -0.000029148431 -1278.51658543112 -0.000003992815 -1278.51658824522 -0.000002814093 -1278.51658647175 0.000001773462 -1278.51658864330 -0.000002171546 -1278.51658872059 -0.000000077285 -1278.51658872194 -0.000000001352 -1278.51658872203 -0.000000000097 -1278.51658872206 -0.000000000030 -1278.51658872 18 1.272339634784e+03 -7.156842991913e+03 2.523662983247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 939524096 MDV= 939333411 LenX= 939333411 LenY= 939240554 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. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 570000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 4.10D+02 8.91D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.24D+02 3.05D+00. 144 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 4.92D-01 4.42D-02. 144 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 2.39D-04 1.91D-03. 92 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 3.00D-08 1.37D-05. 10 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 4.29D-12 2.21D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 1.63D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 681 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.073 -8.173 224.127 21.511 2.359 159.312 448.691 -27.920 466.654 46.236 8.984 270.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5296.700S 2017-05-18T09:58:37.000+02:00 -24.30441 -24.30203 -24.29613 -18.81257 -18.76536 -13.99487 -10.15086 -10.03423 -9.95965 -9.94924 -9.94623 -9.93722 -9.93625 -9.93351 -9.93179 -9.93001 -9.92854 -9.92612 -9.92270 -9.91097 -9.91061 -9.90982 -9.90960 -9.90952 -9.90655 -9.89617 -1.18496 -1.11175 -1.10364 -1.01284 -0.93558 -0.84055 -0.81050 -0.78378 -0.74456 -0.72756 -0.71887 -0.70305 -0.67762 -0.67151 -0.64444 -0.64026 -0.63245 -0.57476 -0.57133 -0.56601 -0.55048 -0.53995 -0.53508 -0.51263 -0.51157 -0.51103 -0.49498 -0.46763 -0.46085 -0.45837 -0.44769 -0.43931 -0.43152 -0.42510 -0.41697 -0.41304 -0.41066 -0.40596 -0.40178 -0.38814 -0.38713 -0.38608 -0.37871 -0.37674 -0.36751 -0.36374 -0.36052 -0.35797 -0.35627 -0.35291 -0.35157 -0.34320 -0.34080 -0.33823 -0.32789 -0.32458 -0.32294 -0.31787 -0.31581 -0.31000 -0.30317 -0.30297 -0.30161 -0.26319 -0.25358 -0.24308 -0.23739 -0.22913 -0.22090 -0.18446 -0.07872 -0.05949 -0.05731 -0.04208 -0.03471 0.03240 0.03489 0.03800 0.04365 0.06520 0.07383 0.08310 0.08775 0.08839 0.09417 0.09654 0.10300 0.10989 0.11074 0.11853 0.12202 0.12320 0.12880 0.13283 0.13644 0.13812 0.14336 0.15047 0.15205 0.15620 0.16022 0.16261 0.16430 0.17045 0.17680 0.17921 0.18477 0.18946 0.19174 0.19923 0.20411 0.20866 0.21581 0.21684 0.21949 0.22416 0.23217 0.24776 0.24840 0.25253 0.25579 0.26404 0.26754 0.27366 0.27532 0.28190 0.28475 0.29162 0.29370 0.29943 0.30715 0.31023 0.31683 0.32583 0.32997 0.33628 0.34091 0.34537 0.34772 0.34958 0.35292 0.35704 0.36108 0.36567 0.36998 0.37299 0.37762 0.38497 0.38758 0.39256 0.39739 0.40011 0.40360 0.40997 0.41304 0.42215 0.42425 0.43607 0.44017 0.45058 0.45213 0.45404 0.46418 0.46766 0.48034 0.48770 0.49185 0.49890 0.51080 0.52097 0.52822 0.53339 0.54852 0.56759 0.57022 0.60177 0.60323 0.60982 0.61837 0.62448 0.62657 0.64008 0.64888 0.67350 0.67536 0.69169 0.69248 0.72800 0.74835 0.75651 0.76271 0.77566 0.77903 0.79242 0.80447 0.82307 0.82621 0.84144 0.85210 0.86894 0.87251 0.87536 0.89665 0.90830 0.91222 0.92272 0.92835 0.93496 0.94166 0.95188 0.96070 0.98300 0.98912 0.99753 0.99998 1.00664 1.02461 1.03039 1.04209 1.05460 1.06819 1.07076 1.07975 1.08927 1.09310 1.10492 1.11786 1.12132 1.12691 1.13251 1.14260 1.15142 1.16931 1.17649 1.19872 1.21499 1.25143 1.25954 1.27577 1.30749 1.31194 1.36148 1.38374 1.41066 1.46938 1.47459 1.52337 1.64588 1.72105 1.79606 1.84767 2.17901 22.24805 22.28019 22.40373 22.43402 22.48468 22.52319 22.53836 22.54458 22.55120 22.55932 22.60494 22.62558 22.62915 22.64501 22.65741 22.67147 22.67544 22.69802 22.76478 22.77167 31.50748 41.49841 41.52489 52.91011 52.93209 53.06104 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 42 43 44 45 46 47 48 F F F O O N C C 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 H H H H H H H H H H -0.166456 -0.166573 -0.169154 -0.260098 -0.242939 -0.339558 -0.042863 -0.580434 0.534641 -0.743746 -0.388840 -0.524156 -0.278539 -0.389879 0.294524 -0.211932 -0.366546 0.245502 -0.649536 0.289293 0.449041 -0.413687 -0.366537 -0.220935 -0.219313 -0.242038 0.209015 0.217499 0.233393 0.265135 0.215589 0.244856 0.222630 0.213027 0.217205 0.268655 0.221983 0.244620 0.240788 0.235890 0.265919 0.234987 0.244689 0.232192 0.259216 0.226544 0.227554 0.229371 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 F F F O O N C C C C C C C C C C C C C C C C C C C C -0.166456 -0.166573 -0.169154 -0.260098 -0.242939 -0.074423 0.166152 -0.129541 0.534641 -0.060670 0.041392 -0.255500 0.188065 -0.149091 0.294524 0.023959 -0.100628 0.245502 -0.169860 0.289293 0.449041 -0.181495 -0.107321 0.005609 0.008240 -0.012667 0.00000 1.27729989e+00 1.35539381e+00 4.87620806e-01 3.05073423e+02 -8.17305877e+00 2.24127114e+02 2.15113802e+01 2.35908397e+00 1.59312425e+02 -16.0283 -10.7671 -3.3909 -1.8509 -0.0008 -0.0007 0.0009 4.3750 13.7705 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.4007 -6.7792 13.4151 14.1440 15.5235 23.4671 39.3732 55.9560 72.8743 85.4008 93.5771 119.1316 126.4761 148.9357 179.4931 186.5412 194.6634 220.3976 241.2578 263.1818 283.9997 304.1510 306.2190 328.3679 337.0911 374.4829 381.6674 403.1047 404.3805 428.9108 446.1654 466.8932 481.9799 488.3706 515.5707 520.9430 574.6445 606.3747 609.3330 613.6324 620.5734 638.3472 698.2736 699.4632 712.5181 713.8889 759.0991 799.6847 804.0684 819.8171 838.3557 851.1343 854.1346 859.5623 892.3668 918.7913 921.7563 931.1851 932.0779 941.7280 964.6785 977.5725 983.1481 988.8469 989.9198 992.1035 996.5803 1009.9321 1027.0342 1036.8783 1060.3357 1067.9450 1078.2788 1082.4581 1095.5046 1106.7690 1111.1614 1139.3785 1163.4065 1172.5173 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