Gaussian 09 GINC-KIMIK2132 CBGUSER 000027921 EM64L-G09RevD.01 29-Apr-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 274.2087999999998 0 1 AuxInfo=1/0/N:11,22,21,20,18,19,16,17,7,6,9,12,10,13,8,5,4,15,14,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:45OONCC3CCC3CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s5s7;s4;s5;s3;s8;s9;s1s10;s2s12s14;s13;s13;s16;s17;s18s19;s1;s2;s4;s6;s6;s7;s7;s9;s9;s10;s11;s11;s11;s12;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2583.inp" -scrdir="/scratch/" chk=000027921.chk nprocshared=8 mem=31GB #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 000027921 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 14 21 15 22 4 6 11 5 9 23 8 10 7 24 25 8 26 27 12 13 28 29 14 30 31 32 33 15 34 16 17 15 18 35 19 36 20 37 20 38 39 40 41 42 43 44 45 1.3621 1.4261 1.3624 1.4265 1.48 1.4682 1.4631 1.5201 1.5371 1.1003 1.4063 1.4041 1.5303 1.0965 1.0975 1.506 1.0967 1.097 1.4022 1.4988 1.097 1.099 1.3949 1.0879 1.0957 1.0958 1.0949 1.3941 1.0877 1.3912 1.3911 1.3917 1.3949 1.0865 1.3948 1.0867 1.3949 1.0861 1.3949 1.086 1.0861 1.0934 1.0946 1.0945 1.0946 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 4 4 6 3 3 3 5 5 9 4 4 8 3 3 3 7 7 24 6 6 6 8 8 26 5 5 7 4 4 4 13 13 28 5 5 14 3 3 3 31 31 32 8 8 15 9 9 16 1 1 10 2 2 12 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 1 1 40 40 41 2 2 2 43 43 44 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 6 11 11 5 9 23 9 23 23 8 10 10 7 24 25 24 25 25 8 26 27 26 27 27 7 12 12 13 28 29 28 29 29 14 30 30 31 32 33 32 33 33 15 34 34 16 17 17 10 15 15 12 14 14 18 35 35 19 36 36 20 37 37 20 38 38 19 39 39 40 41 42 41 42 42 43 44 45 44 45 45 116.9947 117.0436 111.8655 112.044 112.1203 114.6467 109.2568 107.9339 110.4131 106.3539 107.9762 121.055 119.7801 119.1538 113.7107 109.4946 110.1118 109.0422 109.46 104.6211 112.9582 108.6511 109.7481 109.6562 108.238 107.4443 120.7894 119.7054 119.4289 111.1308 112.8528 110.7992 110.2546 107.7515 103.7004 120.678 119.8587 119.4633 110.5518 110.2058 113.207 106.2976 108.3103 107.9951 120.5089 119.8379 119.6525 119.7345 119.7373 120.5281 119.4829 120.5279 119.9892 119.4402 120.5957 119.9616 119.7366 121.0326 119.23 119.7379 120.9325 119.3294 119.998 120.0035 119.9984 120.0027 120.0091 119.9882 119.9967 119.9946 120.0088 108.2552 110.5047 110.6186 108.657 108.6452 110.0964 110.4985 110.6194 108.2549 110.0951 108.6615 108.6478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 14 14 14 22 22 15 15 15 6 6 6 11 11 11 4 4 4 11 11 11 4 4 4 6 6 6 3 3 9 9 23 23 3 3 3 5 5 5 23 23 23 4 4 10 10 4 4 8 8 3 3 3 24 24 24 25 25 25 6 6 26 26 27 27 5 5 7 7 4 4 28 28 29 29 5 5 30 30 8 8 34 34 9 9 17 17 9 9 16 16 1 1 10 10 13 13 35 35 13 13 36 36 16 16 37 37 17 17 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 21 21 21 15 15 22 22 22 4 4 4 4 4 4 6 6 6 6 6 6 11 11 11 11 11 11 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 15 40 41 42 12 14 43 44 45 5 9 23 5 9 23 7 24 25 7 24 25 31 32 33 31 32 33 8 10 8 10 8 10 13 28 29 13 28 29 13 28 29 7 12 7 12 14 30 14 30 8 26 27 8 26 27 8 26 27 5 12 5 12 5 12 15 34 15 34 16 17 16 17 16 17 1 15 1 15 2 14 2 14 18 35 18 35 19 36 19 36 2 12 2 12 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 39 -90.045 90.0032 -179.7334 61.3852 -60.7998 -89.4158 90.0034 61.6305 -60.5493 -179.4863 -44.1908 80.3352 -162.4922 82.696 -152.7781 -35.6054 58.4508 -63.7911 -178.2978 -68.3947 169.3634 54.8568 178.66 61.4444 -59.6181 -54.5907 -171.8063 67.1312 17.6109 -163.6077 -106.3018 72.4797 136.8009 -44.4176 76.1147 -48.3324 -164.1191 -156.9187 78.6341 -37.1525 -41.0312 -165.4783 78.735 -3.8937 179.3015 177.3173 0.5125 -178.9169 1.0727 -0.1122 179.8774 -43.6683 -165.5754 77.2091 78.8231 -43.0839 -160.2994 -167.275 70.8179 -46.3976 16.29 -166.8965 137.6301 -45.5564 -105.4422 71.3713 -0.6917 179.0117 -177.5401 2.1632 -90.0165 89.9993 35.887 -144.0972 148.4195 -31.5647 179.9295 -0.1185 -0.0602 179.8918 179.8843 0.4614 0.1804 -179.2425 -179.9874 -0.3215 -0.0034 179.6626 179.9924 -0.1842 0.0084 179.8317 0.4809 179.897 -179.4707 -0.0545 -0.0051 179.9315 -179.6771 0.2595 -0.0049 179.9514 -179.8311 0.1252 0.0085 -179.9999 -179.9281 0.0635 -0.0035 -179.9951 -179.9598 0.0486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13842 LenP2D= 43647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.82D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00349 0.00529 0.00771 0.00861 0.00958 0.01137 0.01317 0.01338 0.01400 0.01581 0.01672 0.02094 0.02103 0.02114 0.02150 0.02157 0.02157 0.02158 0.02161 0.02168 0.02176 0.02188 0.02191 0.02206 0.02216 0.02619 0.03319 0.03573 0.04225 0.04554 0.05106 0.05400 0.05544 0.05756 0.06061 0.06390 0.06944 0.07602 0.08493 0.09215 0.09340 0.09546 0.10187 0.10213 0.10723 0.10779 0.11239 0.12900 0.13451 0.14339 0.15649 0.15857 0.15943 0.15966 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16009 0.16019 0.16052 0.16129 0.16306 0.18591 0.19855 0.21534 0.21995 0.22003 0.22704 0.23315 0.23510 0.23744 0.24168 0.24982 0.24987 0.25124 0.25536 0.28258 0.28604 0.29531 0.29974 0.30912 0.32586 0.33272 0.33658 0.33813 0.33977 0.34015 0.34027 0.34040 0.34105 0.34145 0.34165 0.34209 0.34285 0.34288 0.34290 0.34327 0.34417 0.34441 0.34834 0.35065 0.35118 0.35211 0.35270 0.35273 0.35357 0.35528 0.36098 0.37394 0.41114 0.41538 0.41678 0.42269 0.42733 0.45430 0.45947 0.46294 0.46469 0.46535 0.46989 0.48480 0.50135 0.52067 0.52622 RFO step: Lambda=-7.49714503D-08. 1 2 3 0.00163637 0.00000125 0.00000000 0.00000069 0.00000004 0.00000004 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 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 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 2.67884 2.79954 2.67771 2.79994 2.81075 2.80142 2.79391 2.91474 2.96859 2.09356 2.69025 2.67773 2.92822 2.09162 2.08951 2.88171 2.09239 2.09649 2.67808 2.87337 2.09208 2.08843 2.65852 2.07247 2.08901 2.08723 2.10992 2.65915 2.07160 2.68424 2.68250 2.69406 2.66993 2.06871 2.67212 2.07464 2.67379 2.07192 2.67182 2.07164 2.07135 2.08022 2.09158 2.08825 2.09159 2.08815 2.08021 1.99571 1.99690 1.95630 1.98705 1.98899 1.97764 1.93352 1.86560 1.94121 1.88266 1.85674 2.12398 2.08245 2.07667 1.96965 1.88929 1.89505 1.90767 1.92863 1.87056 1.94060 1.92230 1.91035 1.92420 1.90904 1.85535 2.11073 2.07853 2.09328 1.97757 1.88729 1.88852 1.93522 1.91128 1.85968 2.12512 2.10788 2.05018 1.90471 1.90607 2.00009 1.88239 1.88478 1.88239 2.12406 2.10310 2.05595 2.11667 2.10052 2.06588 2.06892 2.13249 2.08083 2.06894 2.13307 2.08040 2.10735 2.06963 2.10586 2.11274 2.08270 2.08773 2.10058 2.09029 2.09231 2.09507 2.09305 2.09506 2.08474 2.09986 2.09858 1.84075 1.92154 1.93709 1.91786 1.93027 1.91526 1.92083 1.93716 1.84065 1.91574 1.91768 1.93067 -2.05216 1.13656 -3.10228 1.11282 -1.01125 -2.05935 1.12510 1.12815 -0.99609 -3.08758 -0.76925 1.42660 -2.84071 1.52050 -2.56684 -0.55096 1.09097 -1.02274 -3.04786 -1.19779 2.97168 0.94657 3.09855 1.04468 -1.06894 -0.91102 -2.96489 1.20468 0.25494 -2.90111 -1.93680 1.19033 2.31652 -0.83953 1.26245 -0.89005 -2.89789 -2.80465 1.32604 -0.68180 -0.75894 -2.91144 1.36391 -0.03250 -3.13555 3.12350 0.02046 -3.13305 0.00871 -0.00552 3.13624 -0.82645 -2.96474 1.28461 1.27679 -0.86150 -2.89533 -2.95196 1.19293 -0.84090 0.30504 -2.87542 2.44223 -0.73823 -1.80680 1.29593 -0.00391 3.12438 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0.00038 0.00022 0.00053 0.00037 0.00058 0.00042 0.00009 0.00000 0.00025 0.00016 0.00073 0.00094 0.00095 0.00116 0.00064 0.00085 -0.00009 0.00001 -0.00004 0.00007 -0.00011 0.00005 -0.00002 0.00013 0.00017 -0.00001 -0.00003 -0.00022 -0.00017 -0.00024 0.00004 -0.00004 0.00018 0.00002 0.00007 -0.00010 0.00000 -0.00002 0.00020 0.00018 -0.00002 -0.00003 0.00006 0.00005 0.00002 0.00003 0.00004 0.00005 -0.00001 -0.00002 0.00000 -0.00001 -0.00007 0.00000 -0.00010 0.00003 -0.00004 -0.00007 -0.00001 0.00003 -0.00013 0.00002 0.00006 -0.00007 0.00003 0.00005 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00010 0.00005 0.00000 0.00003 0.00002 0.00001 0.00003 0.00003 0.00004 0.00001 0.00001 0.00001 0.00005 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00020 -0.00003 0.00002 0.00005 -0.00005 0.00002 0.00004 -0.00012 0.00005 0.00009 -0.00001 0.00000 0.00001 -0.00005 0.00002 -0.00007 0.00013 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00006 0.00002 -0.00005 0.00004 0.00001 0.00014 0.00002 -0.00004 -0.00005 -0.00007 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00008 -0.00012 0.00004 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00009 0.00003 -0.00002 0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00003 0.00064 0.00043 -0.00023 -0.00030 -0.00028 0.00000 0.00031 -0.00048 -0.00044 -0.00046 -0.00027 -0.00046 -0.00033 -0.00022 -0.00041 -0.00028 0.00016 0.00002 0.00005 0.00012 -0.00002 0.00002 0.00013 0.00013 0.00012 0.00014 0.00014 0.00014 0.00034 -0.00002 0.00046 0.00010 0.00039 0.00004 0.00072 0.00067 0.00069 0.00058 0.00053 0.00054 0.00062 0.00057 0.00059 -0.00032 -0.00029 0.00004 0.00007 0.00022 0.00022 -0.00013 -0.00013 -0.00011 -0.00015 -0.00019 -0.00003 -0.00007 -0.00010 0.00003 -0.00001 -0.00005 0.00019 0.00016 0.00023 0.00021 0.00023 0.00020 0.00002 0.00009 0.00005 0.00012 0.00081 0.00097 0.00090 0.00106 0.00081 0.00098 -0.00010 0.00010 -0.00010 0.00010 0.00027 -0.00004 0.00019 -0.00011 0.00007 0.00022 -0.00009 0.00005 -0.00016 -0.00016 0.00001 0.00000 -0.00012 0.00020 -0.00034 -0.00002 0.00011 0.00010 -0.00004 -0.00005 0.00007 0.00004 0.00007 0.00005 -0.00003 -0.00006 -0.00003 -0.00005 -0.00005 -0.00003 -0.00003 0.00000 -0.00003 0.00028 -0.00008 0.00031 -0.00017 -0.00011 -0.00007 0.00004 -0.00009 -0.00001 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00013 0.00004 0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00004 -0.00003 -0.00003 -0.00003 -0.00009 0.00004 -0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00003 -0.00006 -0.00006 -0.00001 -0.00028 0.00001 0.00004 0.00001 0.00004 0.00002 0.00007 0.00012 -0.00029 0.00006 0.00005 -0.00005 0.00005 0.00000 -0.00005 0.00009 0.00002 0.00016 -0.00004 -0.00018 0.00005 0.00008 -0.00013 0.00008 -0.00015 0.00007 -0.00009 0.00009 -0.00002 0.00030 0.00009 0.00002 -0.00003 -0.00019 -0.00021 -0.00010 -0.00008 0.00017 0.00008 0.00009 0.00001 -0.00014 -0.00001 -0.00004 -0.00012 -0.00007 0.00019 0.00006 -0.00009 0.00003 0.00014 -0.00023 0.00010 0.00002 -0.00005 0.00002 -0.00003 0.00009 -0.00005 -0.00001 0.00006 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00010 -0.00021 0.00006 0.00000 0.00025 -0.00012 -0.00016 -0.00009 0.00021 0.00006 0.00009 0.00116 0.00084 -0.00056 -0.00058 -0.00069 -0.00010 0.00006 -0.00101 -0.00109 -0.00106 -0.00022 -0.00054 -0.00038 -0.00012 -0.00044 -0.00028 -0.00005 -0.00028 -0.00012 -0.00013 -0.00036 -0.00020 0.00032 0.00039 0.00036 0.00041 0.00048 0.00046 0.00062 0.00008 0.00074 0.00021 0.00081 0.00028 0.00066 0.00043 0.00063 0.00052 0.00029 0.00048 0.00046 0.00023 0.00042 -0.00083 -0.00064 -0.00029 -0.00010 0.00052 0.00046 0.00000 -0.00006 -0.00013 -0.00032 -0.00038 0.00006 -0.00013 -0.00019 -0.00009 -0.00028 -0.00034 0.00057 0.00038 0.00076 0.00057 0.00081 0.00062 0.00010 0.00010 0.00029 0.00029 0.00154 0.00191 0.00185 0.00222 0.00146 0.00183 -0.00019 0.00012 -0.00014 0.00017 0.00016 0.00001 0.00017 0.00002 0.00025 0.00020 -0.00012 -0.00016 -0.00032 -0.00040 0.00004 -0.00004 0.00006 0.00021 -0.00027 -0.00012 0.00011 0.00008 0.00015 0.00013 0.00005 0.00001 0.00013 0.00010 -0.00001 -0.00003 0.00001 -0.00001 -0.00006 -0.00005 -0.00003 -0.00001 2.67881 2.79982 2.67763 2.80025 2.81058 2.80131 2.79384 2.91478 2.96850 2.09354 2.69025 2.67773 2.92820 2.09166 2.08952 2.88172 2.09234 2.09650 2.67809 2.87350 2.09212 2.08845 2.65854 2.07245 2.08901 2.08725 2.10990 2.65919 2.07157 2.68421 2.68247 2.69397 2.66997 2.06868 2.67214 2.07462 2.67378 2.07191 2.67181 2.07163 2.07135 2.08022 2.09152 2.08822 2.09153 2.08809 2.08020 1.99543 1.99690 1.95634 1.98705 1.98903 1.97766 1.93359 1.86571 1.94091 1.88272 1.85679 2.12392 2.08250 2.07667 1.96960 1.88937 1.89507 1.90783 1.92859 1.87038 1.94066 1.92238 1.91022 1.92428 1.90888 1.85543 2.11065 2.07863 2.09326 1.97786 1.88738 1.88853 1.93519 1.91109 1.85947 2.12503 2.10781 2.05035 1.90479 1.90615 2.00011 1.88226 1.88476 1.88235 2.12395 2.10303 2.05614 2.11673 2.10043 2.06592 2.06906 2.13226 2.08094 2.06896 2.13302 2.08042 2.10732 2.06972 2.10580 2.11274 2.08276 2.08768 2.10060 2.09029 2.09230 2.09507 2.09305 2.09506 2.08473 2.09986 2.09859 1.84075 1.92144 1.93687 1.91792 1.93027 1.91551 1.92070 1.93700 1.84057 1.91595 1.91774 1.93076 -2.05100 1.13740 -3.10284 1.11225 -1.01194 -2.05945 1.12515 1.12714 -0.99718 -3.08864 -0.76947 1.42606 -2.84108 1.52037 -2.56729 -0.55124 1.09093 -1.02302 -3.04798 -1.19791 2.97133 0.94637 3.09887 1.04507 -1.06857 -0.91061 -2.96441 1.20513 0.25555 -2.90103 -1.93606 1.19054 2.31733 -0.83926 1.26311 -0.88961 -2.89726 -2.80413 1.32633 -0.68132 -0.75848 -2.91121 1.36433 -0.03333 -3.13618 3.12321 0.02035 -3.13253 0.00917 -0.00552 3.13618 -0.82658 -2.96506 1.28424 1.27685 -0.86163 -2.89552 -2.95205 1.19265 -0.84124 0.30561 -2.87504 2.44299 -0.73766 -1.80599 1.29654 -0.00381 3.12447 -3.10706 0.02122 -1.24400 1.88154 0.88222 -2.27543 2.92906 -0.22859 -3.12204 -0.02585 0.01944 3.11564 -3.12748 -0.02757 0.02708 3.12699 3.12373 0.01010 -0.00212 -3.11575 -3.12422 0.02237 0.00178 -3.13482 -0.04849 3.13638 3.14022 0.04190 0.00183 3.14087 3.11487 -0.02927 -0.00114 -3.13846 3.13544 -0.00188 -0.00113 3.13736 -3.14017 -0.00169 0.00079 -3.13770 3.13811 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000012 0.008967 0.001637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.497121e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 14 21 15 22 4 6 11 5 9 23 8 10 7 24 25 8 26 27 12 13 28 29 14 30 31 32 33 15 34 16 17 15 18 35 19 36 20 37 20 38 39 40 41 42 43 44 45 1.4176 1.4815 1.417 1.4817 1.4874 1.4824 1.4785 1.5424 1.5709 1.1079 1.4236 1.417 1.5495 1.1068 1.1057 1.5249 1.1072 1.1094 1.4172 1.5205 1.1071 1.1051 1.4068 1.0967 1.1055 1.1045 1.1165 1.4072 1.0962 1.4204 1.4195 1.4256 1.4129 1.0947 1.414 1.0979 1.4149 1.0964 1.4139 1.0963 1.0961 1.1008 1.1068 1.1051 1.1068 1.105 1.1008 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 4 4 6 3 3 3 5 5 9 4 4 8 3 3 3 7 7 24 6 6 6 8 8 26 5 5 7 4 4 4 13 13 28 5 5 14 3 3 3 31 31 32 8 8 15 9 9 16 1 1 10 2 2 12 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 1 1 40 40 41 2 2 2 43 43 44 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 6 11 11 5 9 23 9 23 23 8 10 10 7 24 25 24 25 25 8 26 27 26 27 27 7 12 12 13 28 29 28 29 29 14 30 30 31 32 33 32 33 33 15 34 34 16 17 17 10 15 15 12 14 14 18 35 35 19 36 36 20 37 37 20 38 38 19 39 39 40 41 42 41 42 42 43 44 45 44 45 45 114.3456 114.4137 112.0879 113.8493 113.9606 113.3106 110.7828 106.8908 111.223 107.8684 106.3834 121.6949 119.3158 118.9842 112.8526 108.2481 108.5781 109.3012 110.5022 107.1754 111.1882 110.1399 109.4551 110.2485 109.3797 106.3039 120.9361 119.0912 119.9359 113.3062 108.1337 108.204 110.8798 109.508 106.5516 121.7606 120.7729 117.4666 109.1319 109.2095 114.597 107.8532 107.9899 107.8532 121.6998 120.4986 117.7975 121.2763 120.3508 118.3664 118.5402 122.1826 119.223 118.5413 122.2158 119.1982 120.7423 118.5813 120.6567 121.0512 119.33 119.6182 120.3546 119.7647 119.8806 120.0387 119.9227 120.0382 119.4467 120.3133 120.2397 105.4674 110.0959 110.9869 109.8854 110.5965 109.7362 110.0552 110.9911 105.4617 109.7636 109.8751 110.6194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 14 14 14 22 22 15 15 15 6 6 6 11 11 11 4 4 4 11 11 11 4 4 4 6 6 6 3 3 9 9 23 23 3 3 3 5 5 5 23 23 23 4 4 10 10 4 4 8 8 3 3 3 24 24 24 25 25 25 6 6 26 26 27 27 5 5 7 7 4 4 28 28 29 29 5 5 30 30 8 8 34 34 9 9 17 17 9 9 16 16 1 1 10 10 13 13 35 35 13 13 36 36 16 16 37 37 17 17 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 14 14 21 21 21 15 15 22 22 22 4 4 4 4 4 4 6 6 6 6 6 6 11 11 11 11 11 11 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 15 40 41 42 12 14 43 44 45 5 9 23 5 9 23 7 24 25 7 24 25 31 32 33 31 32 33 8 10 8 10 8 10 13 28 29 13 28 29 13 28 29 7 12 7 12 14 30 14 30 8 26 27 8 26 27 8 26 27 5 12 5 12 5 12 15 34 15 34 16 17 16 17 16 17 1 15 1 15 2 14 2 14 18 35 18 35 19 36 19 36 2 12 2 12 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 -117.5802 65.1202 -177.7475 63.7602 -57.9401 -117.9921 64.4633 64.6384 -57.0718 -176.9055 -44.0747 81.738 -162.7604 87.118 -147.0692 -31.5677 62.5082 -58.5989 -174.6293 -68.6281 170.2649 54.2344 177.534 59.8558 -61.2456 -52.1976 -169.8759 69.0228 14.6068 -166.2215 -110.9706 68.201 132.7267 -48.1017 72.333 -50.9958 -166.0366 -160.6945 75.9766 -39.0641 -43.4842 -166.813 78.1462 -1.862 -179.6535 178.9636 1.1721 -179.5105 0.4991 -0.3162 179.6934 -47.352 -169.867 73.6029 73.1547 -49.3603 -165.8904 -169.1351 68.3499 -48.1801 17.4773 -164.7497 139.9296 -42.2974 -103.5219 74.2511 -0.2241 179.0137 -178.0381 1.1997 -71.3641 107.6948 50.4415 -130.4996 167.7391 -13.202 -178.8689 -1.4876 1.1218 178.5031 -179.2003 -1.58 1.5422 179.1625 178.9626 0.5673 -0.1144 -178.5098 -178.9863 1.3045 0.0996 -179.6096 -2.7816 179.6893 179.9366 2.4075 0.0984 179.9538 178.4604 -1.6843 -0.0681 -179.8216 179.6403 -0.1132 -0.064 179.7589 -179.9192 -0.0963 0.0488 -179.7742 179.802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2087999999998 AuxInfo=1/0/N:11,22,21,20,18,19,16,17,7,6,9,12,10,13,8,5,4,15,14,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:45OONCC3CCC3CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s5s7;s4;s5;s3;s8;s9;s1s10;s2s12s14;s13;s13;s16;s17;s18s19;s1;s2;s4;s6;s6;s7;s7;s9;s9;s10;s11;s11;s11;s12;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.777049 0.000000 6.154469 6.461996 0.000000 4.910954 5.689146 1.479954 0.000000 3.669517 4.169183 2.525373 1.520149 0.000000 6.444176 6.170291 1.468156 2.442166 2.853944 0.000000 5.667995 4.891284 2.510830 2.962678 2.532542 1.530317 0.000000 4.163047 3.665696 2.892584 2.548340 1.406278 2.531350 1.505982 0.000000 5.373429 6.374389 2.460407 1.537141 2.510710 3.117373 3.883139 3.498434 0.000000 2.381379 3.661909 3.804675 2.530362 1.404134 4.253307 3.812248 2.423446 3.175888 0.000000 6.568738 6.820733 1.463146 2.440590 3.219243 2.431880 3.056519 3.482413 3.725141 4.355723 0.000000 3.660197 2.380452 4.286714 3.830934 2.428581 3.824076 2.511811 1.402182 4.675077 2.785182 4.731914 0.000000 6.483844 7.768697 3.090493 2.504072 3.801166 4.052903 5.099027 4.869609 1.498822 4.342718 4.127390 6.099592 0.000000 1.362072 2.392295 4.945160 3.819239 2.432235 5.123402 4.306011 2.801029 4.436670 1.394852 5.406129 2.412143 5.685559 0.000000 2.391240 1.362359 5.138497 4.326804 2.806906 4.951422 3.799051 2.427837 5.056119 2.413134 5.562077 1.394096 6.441394 1.391746 0.000000 7.762455 8.806276 3.294754 3.322642 4.745393 4.128139 5.454974 5.592661 2.500064 5.526420 4.273318 6.918578 1.391202 6.860560 7.464768 0.000000 6.472120 8.200728 4.172165 3.322417 4.451799 5.284503 6.183735 5.714253 2.499976 4.603793 4.965733 6.827544 1.391058 5.929907 6.918480 2.415894 0.000000 8.858428 10.092844 4.480279 4.543003 6.005127 5.408008 6.773711 6.922333 3.781872 6.683439 5.211924 8.253095 2.409624 8.049518 8.746890 1.394895 2.789724 0.000000 7.752585 9.568959 5.159802 4.542731 5.775816 6.334837 7.373184 7.020841 3.781735 5.943108 5.793117 8.176836 2.409457 7.272523 8.285466 2.789646 1.394828 2.415960 0.000000 8.854102 10.434215 5.287431 5.043518 6.440668 6.386785 7.628030 7.544929 4.281163 6.859877 5.900281 8.809691 2.782341 8.228358 9.108855 2.415980 2.416000 1.394867 1.394891 0.000000 1.426138 3.405613 6.933688 5.612553 4.468518 7.140706 6.452424 4.974016 5.707359 3.218616 7.567917 4.463195 6.797267 2.377509 3.229671 8.106834 6.721124 9.185122 7.988593 9.133184 0.000000 3.406620 1.426475 7.139737 6.462404 4.977347 6.932003 5.580888 4.461877 7.363559 4.462223 7.222164 3.213399 8.689922 3.231737 2.378662 9.718223 9.062670 10.964645 10.387936 11.267475 4.282363 0.000000 4.932523 6.091127 2.098484 1.100261 2.112656 3.356860 3.835289 3.309128 2.148790 2.673821 2.496688 4.468954 2.585421 4.024623 4.754596 3.502427 2.990903 4.489261 4.102542 4.736578 5.735738 6.712343 0.000000 6.610035 6.396474 2.105329 2.718538 3.159663 1.096549 2.153898 2.927153 2.819781 4.464878 3.368720 4.138651 3.799821 5.330981 5.197634 3.822802 5.116161 5.158779 6.178489 6.196233 7.098387 7.336341 3.755224 0.000000 7.477896 7.030798 2.113779 3.394476 3.901123 1.097492 2.159956 3.458357 4.039406 5.305190 2.652224 4.652282 4.752592 6.143910 5.873567 4.536132 6.025795 5.689842 6.935938 6.792630 8.213362 7.703604 4.185973 1.736224 0.000000 6.136267 4.979040 3.420583 3.854729 3.332057 2.149004 1.096746 2.140561 4.504578 4.502956 4.079830 2.713878 5.779001 4.796426 4.068622 6.063884 6.930279 7.411450 8.135515 8.344931 6.773742 5.761855 4.814379 2.365001 2.547864 0.000000 6.070053 5.128631 2.909520 3.550949 3.133033 2.163283 1.097018 2.122621 4.709961 4.331420 2.910100 2.864767 5.807904 4.737036 4.143341 6.109600 6.834408 7.351015 7.963539 8.190407 7.021966 5.548773 4.216458 3.042630 2.408465 1.768518 0.000000 5.911404 6.535804 2.665466 2.208144 2.949727 2.813356 3.667930 3.550510 1.096980 3.793402 4.102058 4.706275 2.142016 4.887013 5.268583 2.664900 3.336095 4.026536 4.498935 4.773127 6.136612 7.623769 3.077010 2.158932 3.668430 4.055761 4.622691 0.000000 4.694452 5.977140 3.406403 2.184142 2.606123 3.956544 4.423168 3.699557 1.099042 2.788135 4.587373 4.633506 2.111594 3.944156 4.732725 3.328589 2.601957 4.479549 3.969432 4.733398 4.832892 7.042787 2.621053 3.605167 4.959901 4.967151 5.293779 1.726948 0.000000 2.611240 4.538646 4.152030 2.726899 2.162462 4.871873 4.691434 3.411357 3.124807 1.087927 4.681994 3.873073 3.998390 2.149885 3.395248 5.300583 3.943087 6.312670 5.224960 6.281060 3.284039 5.272956 2.529867 5.032687 5.915398 5.439308 5.210115 3.955444 2.585037 0.000000 7.580847 7.595936 2.113532 3.394711 4.170766 2.654902 3.399596 4.192834 4.522096 5.384586 1.095721 5.409645 4.820478 6.375273 6.386034 4.673798 5.756475 5.513810 6.457057 6.350305 8.580085 7.956509 3.544319 3.611850 2.400976 4.282752 3.084244 4.720711 5.472058 5.761018 0.000000 6.783502 7.412159 2.109310 2.708630 3.692407 3.377832 4.073023 4.268228 3.888609 4.603455 1.095820 5.494048 3.949668 5.758913 6.136884 4.116164 4.542988 4.832358 5.200615 5.329448 7.791910 7.765225 2.321410 4.185229 3.625051 5.117253 3.957965 4.476896 4.713539 4.686591 1.753662 0.000000 6.017660 6.079938 2.145272 2.738766 2.987981 2.790820 2.826812 3.060486 4.217172 4.012104 1.094913 4.110289 4.851404 4.861906 4.903024 5.202391 5.589658 6.195256 6.523736 6.791755 7.139541 6.330788 2.760462 3.813374 3.109975 3.890138 2.426403 4.629714 4.908199 4.477732 1.775740 1.772285 0.000000 4.538672 2.613020 4.913831 4.706278 3.414374 4.187089 2.708799 2.160337 5.543537 3.872873 5.285795 1.087750 6.975381 3.395528 2.151087 7.677118 7.798582 9.032321 9.135695 9.687332 5.278566 3.275786 5.403900 4.507931 4.834329 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9.367940 9.147954 5.466082 4.714364 5.971150 7.655580 6.309662 7.700689 10.215010 5.014685 2.503457 4.346342 0.000000 10.075794 11.804948 6.408831 6.250999 7.694924 7.508370 8.830006 8.805545 5.470467 8.113217 6.848864 10.094706 3.950097 9.493749 10.419049 3.447166 3.444172 2.183804 2.182077 1.096114 10.862538 12.480622 5.896101 7.325974 7.764810 9.600526 9.300470 5.966905 5.927586 7.510045 7.185232 6.152110 7.794047 10.984156 4.356372 4.347768 2.514379 2.514656 0.000000 2.067923 3.929317 8.127093 6.814842 5.636398 8.332744 7.602190 6.095119 6.949942 4.325224 8.754837 5.418239 8.070304 3.331480 4.070938 9.402829 8.002562 10.491274 9.257020 10.432745 1.100805 3.974529 6.895456 8.233084 9.414709 7.919979 8.127983 7.347129 6.035611 4.305350 9.768721 8.957351 8.311559 6.130379 9.669734 7.103344 11.499157 9.424482 11.400688 0.000000 2.132257 3.778711 7.005364 5.705543 4.607074 7.091984 6.518716 5.088333 5.589905 3.466114 7.874211 4.616114 6.783492 2.746803 3.519442 8.095999 6.839935 9.239557 8.161711 9.275117 1.106816 4.444723 5.997463 6.816791 8.184419 6.760665 7.233148 5.830865 4.651730 3.532576 8.843139 8.155405 7.603167 5.393910 8.321976 6.007263 10.229023 8.439111 10.282528 1.807114 0.000000 2.142080 2.434183 7.505145 6.382432 4.998672 7.409623 6.481328 5.059503 6.633123 3.970286 8.195665 4.128976 7.968996 2.716149 2.846104 9.185067 8.212842 10.419468 9.574044 10.599971 1.105055 2.957040 6.712498 7.297431 8.445265 6.607622 7.026186 6.805712 5.866608 4.393573 9.107291 8.613892 7.706027 4.652415 9.251660 7.469409 11.349028 9.933601 11.638851 1.813497 1.808933 0.000000 3.775061 2.131929 7.141767 6.532894 5.096592 7.038173 5.698989 4.616268 7.603272 4.621194 7.146696 3.476729 8.913095 3.523378 2.753881 9.806428 9.459111 11.056773 10.751414 11.494461 4.448639 1.106820 6.686633 7.493166 7.813219 5.966019 5.572704 7.876742 7.314978 5.389860 7.880939 7.669048 6.222752 3.542728 9.619307 9.006556 11.799899 11.284829 12.518497 4.931526 5.344731 3.992886 0.000000 2.417587 2.142275 7.415647 6.474855 5.048967 7.495644 6.358348 4.990539 7.287601 4.115958 7.616295 3.966689 8.551119 2.834621 2.710937 9.640328 8.860190 10.839904 10.153240 11.078366 2.953567 1.105001 6.540337 7.778866 8.426277 6.702357 6.480223 7.668840 6.757020 4.629655 8.509591 7.982960 6.831528 4.395571 9.639673 8.228075 11.701341 10.546701 12.088806 3.220346 3.985834 2.700697 1.809197 0.000000 3.913729 2.068023 8.369463 7.613133 6.094758 8.151311 6.812648 5.639872 8.429005 5.412167 8.601768 4.331223 9.809350 4.063912 3.331323 10.823039 10.269704 12.104924 11.613948 12.472944 3.967212 1.100799 7.861928 8.407545 8.994404 6.890643 6.890604 8.614931 7.962422 6.115183 9.366755 9.140826 7.770262 4.320248 10.685039 9.688979 12.912411 12.081321 13.517493 4.288394 4.922062 3.214363 1.806998 1.813700 0.000000 0.5239083 0.1440582 0.1194762 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= 258 258 258 258 258 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13732 LenP2D= 43155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.19D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 257 257 257 258 258 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -941.352587088557 -941.475943626963 -0.123356538406 -941.672154649945 -0.196211022982 -941.681952030049 -0.009797380104 -941.696964001207 -0.015011971157 -941.697777341301 -0.000813340094 -941.697806282269 -0.000028940968 -941.697811140725 -0.000004858456 -941.697906227356 -0.000095086631 -941.697906292817 -0.000000065461 -941.697906842698 -0.000000549881 -941.697907077573 -0.000000234875 -941.697907090086 -0.000000012512 -941.697907090384 -0.000000000299 -941.697907090475 -0.000000000091 -941.697907090507 -0.000000000031 -941.697907091 16 9.383711612578e+02 -5.759241114453e+03 2.096230045089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284896. IVT= 234632 IEndB= 234632 NGot= 4160749568 MDV= 3529981621 LenX= 3529981621 LenY= 3529910424 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.26237799e-01 4.44554624e-01 -9.63321988e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 7 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 1 0.017759395 -0.020096617 -0.032118545 0.026244191 -0.012470991 0.029805129 -0.003407099 0.000034870 -0.002431467 0.002696436 0.002334895 0.003882007 -0.000232824 0.001364875 -0.001292037 -0.002600443 0.002977974 0.007435239 0.001781373 0.002515410 0.001932560 -0.000691738 0.005260517 0.001239710 -0.002351540 -0.013980048 0.007288706 -0.007543878 0.003868240 0.001217116 -0.007046337 0.001617374 -0.004641298 -0.004141265 0.004356029 0.000125473 0.017145003 0.007165385 0.011235568 -0.020453435 0.001538439 0.002993173 -0.006974106 0.018800040 -0.001917783 -0.009387914 0.009676119 0.003685631 -0.001235120 -0.010119964 -0.006155672 -0.008494741 0.007747533 0.001454266 -0.002085048 -0.010831331 -0.006247228 -0.013000298 -0.002888265 -0.003864480 0.003318440 -0.009572740 0.011551510 0.009221034 0.000208699 -0.012014533 -0.005132591 -0.001317103 -0.002958346 -0.001917925 -0.005611422 0.005430139 -0.003753097 0.004381570 -0.004001126 0.003979358 0.004649297 0.004037458 0.002431700 0.006260528 -0.004385764 0.002303866 0.008795578 0.000918760 0.006411339 -0.003697245 -0.002847819 -0.001673355 -0.005851088 -0.002411686 -0.001289236 0.006273606 0.001992828 -0.002852298 -0.004770266 -0.002903827 0.011877744 0.000968742 -0.006854934 0.004727353 0.003226211 0.002094141 0.004192499 0.004302607 0.001795095 0.006474524 -0.003842351 0.000296384 -0.005394326 0.004335030 0.001118747 -0.001775824 -0.006239491 -0.002863339 -0.006557615 -0.001774143 -0.001764468 0.002325243 -0.003433770 -0.004152761 -0.008338403 -0.002256250 0.005685376 0.003742252 0.002555186 0.008010307 -0.000721788 0.008876782 -0.005227388 -0.001759414 -0.003967529 -0.008033995 0.004179907 -0.001370922 0.003863174 0.032118545 0.007767120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -941.719885066798 -941.719915291434 -0.000030224636 -941.719914907470 0.000000383964 -941.719915547279 -0.000000639809 -941.719915560050 -0.000000012772 -941.719915564878 -0.000000004828 -941.719915565072 -0.000000000194 -941.719915565126 -0.000000000053 -941.719915565119 0.000000000006 -941.719915565 9 9.368955296478e+02 -5.699939470283e+03 2.067531923484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284896. IVT= 234632 IEndB= 234632 NGot= 4160749568 MDV= 3529981621 LenX= 3529981621 LenY= 3529910424 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 -18.778306 -18.778120 -13.987112 -9.955994 -9.955620 -9.938199 -9.938145 -9.932319 -9.920160 -9.912882 -9.908996 -9.908966 -9.903008 -9.901736 -9.901080 -9.898693 -9.896648 -9.895695 -9.895036 -9.894858 -9.893866 -9.888495 -0.959870 -0.940202 -0.844391 -0.774916 -0.765878 -0.714985 -0.702942 -0.682218 -0.665481 -0.661691 -0.643745 -0.625428 -0.613725 -0.597781 -0.567606 -0.546578 -0.541354 -0.533218 -0.512848 -0.483003 -0.465805 -0.451507 -0.448818 -0.438385 -0.422982 -0.414947 -0.407097 -0.402361 -0.399861 -0.394480 -0.385991 -0.384566 -0.381003 -0.376003 -0.373723 -0.363768 -0.361976 -0.357243 -0.346382 -0.341156 -0.332135 -0.327695 -0.317519 -0.311038 -0.307539 -0.302183 -0.298305 -0.291130 -0.284647 -0.281686 -0.275239 -0.244561 -0.223378 -0.215174 -0.209220 -0.203904 -0.193078 -0.158459 -0.038432 -0.031235 -0.026901 -0.023375 0.034100 0.058395 0.077290 0.085894 0.088176 0.089887 0.100914 0.102511 0.110399 0.112239 0.112820 0.118696 0.124923 0.131326 0.137478 0.143832 0.145743 0.148755 0.153769 0.157846 0.161511 0.165609 0.166838 0.170275 0.171701 0.174251 0.176477 0.180491 0.182402 0.192121 0.200955 0.204586 0.205351 0.211785 0.219418 0.227403 0.229959 0.233846 0.245680 0.247890 0.253150 0.256623 0.261982 0.270240 0.276014 0.282619 0.287940 0.294403 0.297227 0.300468 0.304165 0.308370 0.314265 0.319392 0.330846 0.340896 0.343237 0.344934 0.356786 0.358628 0.363991 0.368638 0.374254 0.378568 0.382666 0.391827 0.391971 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-0.00907 0.00116 -0.00339 -0.00170 0.00651 -0.00042 0.00360 0.00603 -0.02941 0.00730 0.00182 0.01010 -0.00332 0.02234 0.03778 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13234 0.85941 0.94056 0.91726 1.27162 1.04640 1.10622 0.40608 0.25989 0.36310 1.13234 0.85941 0.94073 0.91638 0.98268 1.35041 1.09118 0.21175 0.47210 0.34396 1.15937 0.83093 0.82683 0.74355 1.21563 0.89164 0.91085 0.42490 0.04789 0.03986 1.17437 0.81391 0.72557 0.66606 0.86060 0.80420 0.92194 0.06229 0.01468 0.15779 1.17437 0.81380 0.74861 0.44818 0.89903 0.90155 0.78752 -0.15933 -0.14446 0.17593 1.17432 0.81417 0.72828 0.65105 0.86098 0.90555 0.86418 0.11019 0.22305 0.14960 1.17423 0.81417 0.72027 0.66051 0.88109 0.88070 0.92213 0.10705 0.16439 0.23644 1.17437 0.81385 0.74889 0.44351 0.90974 0.89044 0.78520 -0.19785 -0.09419 0.17701 1.17427 0.81401 0.72049 0.72220 0.87116 0.91326 0.88734 0.10480 0.25746 0.17543 1.17433 0.81394 0.74523 0.57974 0.90816 0.92682 0.79922 0.18654 0.17937 0.25409 1.17429 0.81432 0.73356 0.69075 0.93960 0.91588 0.82173 0.21716 0.21319 0.12187 1.17434 0.81394 0.74567 0.58471 0.92558 0.90627 0.79950 0.12298 0.21475 0.25512 1.17442 0.81396 0.75750 0.39088 0.89411 0.90961 0.76965 -0.13796 -0.24143 0.16510 1.17441 0.81389 0.76156 0.36352 0.92147 0.78262 0.83861 -0.04039 0.00454 0.19004 1.17441 0.81390 0.76279 0.36110 0.76149 0.93490 0.84534 -0.02073 -0.01069 0.18511 1.17440 0.81400 0.75491 0.54869 0.90562 0.93331 0.77018 0.00799 0.20461 0.24097 1.17440 0.81404 0.75125 0.55755 0.91525 0.91368 0.77927 0.15056 0.15564 0.24262 1.17442 0.81414 0.75471 0.52385 0.91785 0.91563 0.77001 0.07829 0.06172 0.22652 1.17442 0.81416 0.75516 0.51640 0.90523 0.92440 0.77369 -0.00211 0.12668 0.23680 1.17442 0.81418 0.75429 0.53426 0.92352 0.90326 0.77604 0.13980 -0.00808 0.23593 1.17438 0.81431 0.74641 0.69584 0.92215 0.90018 0.80340 0.18388 0.16547 0.12460 1.17438 0.81431 0.74643 0.69598 0.88552 0.96482 0.77552 0.16461 0.19959 0.11006 0.51511 0.25535 0.51695 0.25907 0.51624 0.26058 0.51123 0.26528 0.51219 0.25506 0.51265 0.25958 0.51554 0.25340 0.51220 0.22849 0.51349 0.26570 0.51286 0.25316 0.51167 0.28362 0.51191 0.23199 0.51302 0.22958 0.51700 0.25616 0.51672 0.26261 0.51662 0.26253 0.51638 0.25955 0.51421 0.25747 0.51277 0.26624 0.50971 0.23708 0.51282 0.26623 0.50949 0.23625 0.51423 0.25761 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 O O N 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 H -0.302886 -0.300958 -0.091439 -0.201424 0.354804 -0.481366 -0.560986 0.349024 -0.640432 -0.567447 -0.642341 -0.542858 0.504172 0.189723 0.192383 -0.354679 -0.454258 -0.237154 -0.224813 -0.247617 -0.530627 -0.531239 0.229544 0.223977 0.223172 0.223485 0.232750 0.227765 0.231059 0.259318 0.220806 0.233981 0.204716 0.256105 0.257409 0.226838 0.220673 0.220852 0.224078 0.228321 0.220991 0.253208 0.220955 0.254261 0.228156 0.00000 5.52432817e-01 3.09778135e-01 -1.25662307e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4041 0.7874 -0.3194 1.6412 -125.6227 -117.5334 -133.4870 -4.0227 -0.0928 -1.3971 -0.0750 8.0143 -7.9393 -4.0227 -0.0928 -1.3971 45.2470 -14.4015 5.9212 6.9110 -29.0926 -44.6188 7.7850 4.4912 11.6835 -18.9539 -8213.4214 -2258.1749 -510.9598 -72.6142 -127.2254 47.0199 -26.5379 -66.9867 -18.8120 -1748.3832 -1673.1520 -489.4916 9.7630 50.3765 16.8620 0 -941.7199156 3.738E-9 2.432E-5 -0.0557786,5.9584664,-5.9026878,-2.9907492,-0.068972,-1.0386759 C01 [X(C19H23N1O2)] 0.5524328 0.3097781 -0.1256623 @ -0.000004735 0.000080657 -0.000022513 -0.000106665 0.000004319 0.000019885 0.000058065 -0.000009222 -0.000003597 -0.000046476 0.000046133 0.000004846 -0.000004496 -0.000035519 -0.000028791 -0.000009233 -0.000032899 -0.000047315 -0.000001470 0.000005731 0.000017931 0.000038000 0.000001041 0.000011109 0.000059554 0.000038491 -0.000026487 -0.000027863 0.000005853 0.000005025 0.000001932 -0.000020313 0.000049107 -0.000007347 0.000036965 0.000018075 -0.000060156 -0.000012669 -0.000019860 0.000027412 -0.000018275 -0.000008584 0.000073090 -0.000049860 -0.000006246 0.000049046 -0.000000674 0.000014355 0.000027092 0.000004991 0.000026586 -0.000022210 -0.000006095 -0.000000876 -0.000009714 -0.000009262 0.000004212 0.000000335 -0.000000867 0.000003748 0.000002489 -0.000026344 0.000068211 0.000041807 -0.000013335 -0.000071608 0.000003260 -0.000005363 0.000003840 -0.000015538 0.000011058 0.000013805 -0.000002640 0.000006829 0.000007536 -0.000001767 0.000000749 -0.000016129 -0.000010099 -0.000004555 -0.000020770 0.000001484 -0.000008113 0.000017499 -0.000003491 -0.000004708 0.000012389 -0.000006534 0.000004584 0.000001744 -0.000006899 -0.000000171 -0.000013517 -0.000009852 0.000002652 -0.000012982 -0.000004979 -0.000003013 -0.000007911 -0.000011164 0.000006229 -0.000003617 -0.000013980 -0.000007361 -0.000000299 -0.000003263 -0.000001855 -0.000000766 -0.000000502 -0.000003282 0.000001029 0.000000425 -0.000004073 0.000009626 -0.000001218 -0.000005045 0.000006228 0.000005093 0.000002320 0.000002856 0.000001735 0.000006780 -0.000010400 0.000008067 0.000007095 -0.000015597 -0.000006737 -0.000001289 0.000006435 0.000001213 0.000002609 0.000011540 -0.000001073 0.000009078 0.000000247 274.2087999999998 AuxInfo=1/0/N:11,22,21,20,18,19,16,17,7,6,9,12,10,13,8,5,4,15,14,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:45OONCC3CCC3CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s5s7;s4;s5;s3;s8;s9;s1s10;s2s12s14;s13;s13;s16;s17;s18s19;s1;s2;s4;s6;s6;s7;s7;s9;s9;s10;s11;s11;s11;s12;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000027921 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:11,22,21,20,18,19,16,17,7,6,9,12,10,13,8,5,4,15,14,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:45OONCC3CCC3CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s5s7;s4;s5;s3;s8;s9;s1s10;s2s12s14;s13;s13;s16;s17;s18s19;s1;s2;s4;s6;s6;s7;s7;s9;s9;s10;s11;s11;s11;s12;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3976.inp" -scrdir="/scratch/" chk=000027921-Freq.chk nprocshared=8 mem=31GB #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 000027921 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000193 0.000043 0.105118 0.023785 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.035821e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1753.7921064459 266 620 266 80 80 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 45 45 45 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 0 274.2087999999998 AuxInfo=1/0/N:11,22,21,20,18,19,16,17,7,6,9,12,10,13,8,5,4,15,14,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:45OONCC3CCC3CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s5s7;s4;s5;s3;s8;s9;s1s10;s2s12s14;s13;s13;s16;s17;s18s19;s1;s2;s4;s6;s6;s7;s7;s9;s9;s10;s11;s11;s11;s12;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.936647 0.000000 6.231266 6.554319 0.000000 4.979006 5.807642 1.487384 0.000000 3.743168 4.265374 2.531212 1.542416 0.000000 6.521289 6.245388 1.482447 2.463376 2.854396 0.000000 5.789178 4.972541 2.526456 3.018241 2.565967 1.549548 0.000000 4.264538 3.742636 2.901600 2.590958 1.423616 2.536659 1.524938 0.000000 5.418228 6.536825 2.517578 1.570908 2.569250 3.199333 4.023774 3.613223 0.000000 2.427829 3.756741 3.827545 2.554829 1.416993 4.262315 3.855602 2.447355 3.192880 0.000000 6.742071 6.998161 1.478475 2.485257 3.302779 2.482685 3.108957 3.557537 3.781884 4.469937 0.000000 3.757155 2.427612 4.311407 3.879498 2.448863 3.849142 2.547697 1.417181 4.791238 2.799396 4.829509 0.000000 6.597985 7.979143 3.161737 2.582601 3.907016 4.126321 5.229708 4.999963 1.520524 4.441741 4.171847 6.239764 0.000000 1.417580 2.488802 4.988395 3.865320 2.466910 5.156713 4.372418 2.847779 4.484806 1.406830 5.546343 2.443320 5.801761 0.000000 2.488928 1.416982 5.184016 4.391140 2.849152 4.990710 3.854144 2.466634 5.165708 2.443345 5.689744 1.407161 6.596084 1.425635 0.000000 7.837946 8.954737 3.199424 3.275266 4.753789 4.107716 5.477349 5.627598 2.563639 5.553305 4.050691 6.980631 1.420441 6.918875 7.552594 0.000000 6.730113 8.562582 4.413640 3.582184 4.733316 5.472280 6.451137 5.996862 2.551133 4.887758 5.248147 7.114581 1.419516 6.208482 7.226683 2.438982 0.000000 8.979502 10.281917 4.451139 4.558409 6.064459 5.423282 6.824121 6.994445 3.862133 6.766497 5.041380 8.349340 2.462843 8.156437 8.875053 1.412865 2.817304 0.000000 8.031321 9.943747 5.394371 4.786979 6.050996 6.521914 7.631288 7.297646 3.857163 6.233566 6.049518 8.464020 2.466812 7.564524 8.601150 2.824001 1.414023 2.442933 0.000000 9.071347 10.733809 5.414455 5.191214 6.624316 6.505953 7.796839 7.734634 4.374359 7.063687 5.964970 9.016343 2.853987 8.445257 9.347111 2.453287 2.449501 1.414909 1.413866 0.000000 1.481453 3.125367 7.216602 5.957846 4.710347 7.322187 6.570839 5.081904 6.116656 3.490862 7.912128 4.406294 7.342203 2.436331 3.110961 8.629137 7.433947 9.790089 8.755180 9.852634 0.000000 3.115417 1.481662 7.353646 6.579454 5.081406 7.232173 5.947589 4.711611 7.457216 4.402418 7.557764 3.494736 8.807972 3.106899 2.436942 9.808423 9.276331 11.073497 10.606296 11.442229 3.511163 0.000000 5.027645 6.229353 2.096954 1.107864 2.157552 3.375423 3.875902 3.351231 2.162613 2.744961 2.510691 4.519619 2.664786 4.103097 4.833236 3.394078 3.340416 4.457764 4.420044 4.893818 6.163798 6.786706 0.000000 6.585193 6.402868 2.109580 2.683080 3.084337 1.106836 2.181740 2.887207 2.848745 4.378277 3.410588 4.114207 3.836043 5.269028 5.167198 3.882256 5.194227 5.241570 6.279356 6.303635 7.201354 7.534761 3.729938 0.000000 7.583827 7.138474 2.112993 3.406717 3.918506 1.105721 2.196341 3.489517 4.091637 5.334154 2.683013 4.712538 4.774339 6.206149 5.945402 4.435734 6.163767 5.617146 7.065939 6.838022 8.399436 8.098012 4.191278 1.780592 0.000000 6.267491 5.036036 3.467758 3.947666 3.388401 2.192849 1.107244 2.172593 4.707801 4.560855 4.138090 2.745946 5.964866 4.866986 4.119658 6.180420 7.216456 7.543460 8.416681 8.563786 6.848492 6.152717 4.889802 2.455991 2.594661 0.000000 6.229114 5.255739 2.894409 3.582614 3.173986 2.185646 1.109413 2.163097 4.821133 4.396478 2.921023 2.944028 5.902036 4.841504 4.237769 6.044550 7.101665 7.312573 8.211427 8.308207 7.143892 6.021732 4.221206 3.086401 2.457899 1.773833 0.000000 5.899533 6.621060 2.677397 2.185390 2.925899 2.840657 3.751407 3.591067 1.107080 3.736329 4.123773 4.753055 2.176587 4.862252 5.305627 2.824934 3.338509 4.182239 4.548384 4.890281 6.428844 7.704868 3.062342 2.146602 3.676261 4.215089 4.686844 0.000000 4.682411 6.127566 3.441253 2.184907 2.636026 4.032967 4.561687 3.805883 1.105150 2.752654 4.623475 4.741822 2.157697 3.950130 4.825381 3.454247 2.626156 4.615350 4.035415 4.852796 5.258126 7.028473 2.596211 3.634442 5.018100 5.184592 5.400620 1.773153 0.000000 2.604305 4.630263 4.198726 2.762817 2.191074 4.899721 4.752689 3.450144 3.109180 1.096701 4.816346 3.895717 4.091960 2.145964 3.423540 5.334983 4.234337 6.411320 5.530443 6.500608 3.662808 5.121252 2.630097 4.958106 5.957245 5.517167 5.286633 3.883121 2.479095 0.000000 7.757337 7.763006 2.116423 3.427035 4.237954 2.675611 3.422467 4.248473 4.561028 5.489161 1.105458 5.495765 4.836289 6.510439 6.505671 4.415212 5.996389 5.296170 6.675815 6.376011 8.891903 8.356895 3.562860 3.640759 2.399478 4.298411 3.080244 4.720311 5.499604 5.889800 0.000000 6.964576 7.613374 2.116702 2.735521 3.779423 3.417276 4.130682 4.349734 3.891050 4.730611 1.104513 5.601889 3.938728 5.912829 6.279523 3.796056 4.808559 4.566375 5.440995 5.339382 8.202586 8.063404 2.326427 4.202116 3.642777 5.183353 3.982227 4.456153 4.694265 4.836017 1.786239 0.000000 6.255487 6.310085 2.192420 2.833294 3.136334 2.891264 2.927827 3.197329 4.338342 4.190211 1.116522 4.265735 4.953737 5.068175 5.088104 5.040882 5.939887 6.067378 6.836036 6.896167 7.491839 6.733556 2.802028 3.905276 3.194430 3.985808 2.471040 4.715326 5.005376 4.666219 1.797515 1.795196 0.000000 4.633785 2.610112 4.959771 4.774488 3.448995 4.240593 2.760487 2.187939 5.691167 3.895379 5.394260 1.096241 7.137469 3.425610 2.149560 7.765111 8.096060 9.148232 9.433288 9.908257 5.133420 3.671769 5.465123 4.532131 4.928610 2.600489 2.982769 5.516867 5.719209 4.991456 5.894499 6.274847 4.781117 0.000000 8.016987 8.772141 2.662744 3.187449 4.613348 3.334291 4.815778 5.235543 2.754429 5.641076 3.561339 6.627204 2.168839 6.949884 7.383747 1.094713 3.426651 2.184460 3.918457 3.448371 8.813428 9.686079 3.540309 3.142512 3.485900 5.450241 5.352462 2.707221 3.804241 5.633460 3.726690 3.551312 4.603621 7.296484 0.000000 5.990501 8.067379 4.868785 3.752549 4.600158 5.874802 6.638049 5.940041 2.748739 4.439950 5.722101 6.896308 2.178774 5.657432 6.801602 3.434973 1.097853 3.915140 2.176966 3.441523 6.618351 8.729435 3.480013 5.579717 6.698158 7.387407 7.323903 3.604798 2.367002 3.639123 6.588849 5.326487 6.250568 7.929006 4.333349 0.000000 9.931636 11.070269 4.919182 5.304105 6.828094 5.783136 7.261308 7.629078 4.738432 7.652656 5.371090 9.020563 3.452546 9.036876 9.660703 2.176315 3.913705 1.096411 3.437445 2.179405 10.765016 11.877884 5.247383 5.648423 5.769191 7.937358 7.673834 4.920908 5.583295 7.375092 5.406405 4.923549 6.454920 9.745165 2.515525 5.011541 0.000000 8.360949 10.503938 6.380047 5.649467 6.804905 7.534475 8.570530 8.116641 4.729212 6.797780 6.980879 9.206558 3.456183 8.066880 9.207138 3.920247 2.178940 3.438536 1.096265 2.180040 9.038497 11.091311 5.189273 7.290265 8.121133 9.367940 9.147955 5.466082 4.714365 5.971151 7.655580 6.309662 7.700690 10.215010 5.014685 2.503457 4.346342 0.000000 10.075794 11.804948 6.408831 6.250999 7.694924 7.508370 8.830005 8.805544 5.470467 8.113216 6.848863 10.094705 3.950097 9.493749 10.419049 3.447165 3.444172 2.183804 2.182077 1.096114 10.862537 12.480622 5.896102 7.325973 7.764810 9.600526 9.300470 5.966905 5.927586 7.510045 7.185232 6.152110 7.794047 10.984156 4.356372 4.347768 2.514379 2.514656 0.000000 2.067923 3.929317 8.127093 6.814842 5.636398 8.332744 7.602191 6.095119 6.949942 4.325224 8.754837 5.418239 8.070304 3.331480 4.070938 9.402829 8.002562 10.491274 9.257020 10.432745 1.100804 3.974529 6.895456 8.233084 9.414709 7.919978 8.127983 7.347129 6.035610 4.305350 9.768721 8.957351 8.311559 6.130379 9.669733 7.103344 11.499157 9.424482 11.400687 0.000000 2.132257 3.778712 7.005364 5.705543 4.607074 7.091985 6.518717 5.088334 5.589906 3.466115 7.874211 4.616114 6.783492 2.746803 3.519442 8.096000 6.839936 9.239558 8.161711 9.275117 1.106816 4.444723 5.997463 6.816792 8.184420 6.760665 7.233149 5.830866 4.651731 3.532577 8.843139 8.155405 7.603167 5.393911 8.321976 6.007263 10.229023 8.439112 10.282528 1.807114 0.000000 2.142080 2.434183 7.505144 6.382431 4.998671 7.409623 6.481328 5.059503 6.633123 3.970286 8.195664 4.128976 7.968995 2.716149 2.846104 9.185067 8.212842 10.419468 9.574044 10.599971 1.105056 2.957039 6.712498 7.297432 8.445265 6.607621 7.026186 6.805712 5.866608 4.393573 9.107291 8.613892 7.706027 4.652414 9.251660 7.469409 11.349029 9.933602 11.638851 1.813497 1.808933 0.000000 3.775061 2.131930 7.141767 6.532894 5.096592 7.038173 5.698989 4.616269 7.603272 4.621194 7.146696 3.476730 8.913095 3.523378 2.753881 9.806429 9.459112 11.056774 10.751414 11.494461 4.448639 1.106820 6.686633 7.493166 7.813220 5.966020 5.572704 7.876742 7.314978 5.389860 7.880939 7.669048 6.222753 3.542728 9.619307 9.006556 11.799899 11.284830 12.518497 4.931526 5.344732 3.992886 0.000000 2.417587 2.142275 7.415647 6.474855 5.048967 7.495645 6.358349 4.990539 7.287601 4.115958 7.616294 3.966689 8.551119 2.834622 2.710937 9.640328 8.860191 10.839905 10.153240 11.078366 2.953567 1.105001 6.540337 7.778866 8.426277 6.702357 6.480223 7.668841 6.757020 4.629655 8.509591 7.982960 6.831529 4.395571 9.639673 8.228076 11.701342 10.546701 12.088806 3.220346 3.985834 2.700697 1.809197 0.000000 3.913729 2.068022 8.369462 7.613132 6.094758 8.151311 6.812648 5.639873 8.429004 5.412167 8.601767 4.331223 9.809350 4.063912 3.331323 10.823039 10.269705 12.104925 11.613948 12.472944 3.967213 1.100799 7.861927 8.407545 8.994404 6.890642 6.890603 8.614930 7.962421 6.115183 9.366755 9.140825 7.770262 4.320247 10.685038 9.688979 12.912411 12.081321 13.517493 4.288394 4.922063 3.214364 1.806997 1.813700 0.000000 C19H23NO2 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 0 274.2087999999998 AuxInfo=1/0/N:11,22,21,20,18,19,16,17,7,6,9,12,10,13,8,5,4,15,14,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:45OONCC3CCC3CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s5s7;s4;s5;s3;s8;s9;s1s10;s2s12s14;s13;s13;s16;s17;s18s19;s1;s2;s4;s6;s6;s7;s7;s9;s9;s10;s11;s11;s11;s12;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5239083 0.1440582 0.1194762 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= 15931 NPrTT= 80731 LenC2= 13732 LenP2D= 43155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.19D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 257 257 257 258 258 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -941.409200900348 -941.515046182929 -0.105845282581 -941.683794352299 -0.168748169370 -941.694652102673 -0.010857750374 -941.719007134656 -0.024355031983 -941.719791232804 -0.000784098148 -941.719837095882 -0.000045863078 -941.719848338300 -0.000011242418 -941.719962019255 -0.000113680956 -941.719961525617 0.000000493638 -941.719962612709 -0.000001087092 -941.719962739301 -0.000000126592 -941.719962760779 -0.000000021478 -941.719962761428 -0.000000000649 -941.719962761457 -0.000000000029 -941.719962761506 -0.000000000049 -941.719962762 16 9.368952437086e+02 -5.699938942876e+03 2.067531629961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640285340. IVT= 235076 IEndB= 235076 NGot= 4160749568 MDV= 3529981177 LenX= 3529981177 LenY= 3529909980 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063501. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 4.57D+02 9.75D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.14D+02 1.52D+00. 135 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 3.70D-01 4.55D-02. 135 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.71D-04 9.05D-04. 75 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.95D-08 9.32D-06. 3 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.71D-12 9.28D-08. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.09D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 620 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.987 5.405 228.810 11.034 -12.580 131.460 469.323 13.781 437.902 33.841 -49.664 228.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3439S 2017-04-30T00:14:21.000+02:00 -18.77831 -18.77813 -13.98712 -9.95600 -9.95563 -9.93820 -9.93815 -9.93232 -9.92016 -9.91289 -9.90900 -9.90897 -9.90301 -9.90174 -9.90108 -9.89869 -9.89665 -9.89570 -9.89504 -9.89486 -9.89387 -9.88850 -0.95987 -0.94020 -0.84440 -0.77492 -0.76588 -0.71499 -0.70294 -0.68222 -0.66548 -0.66169 -0.64375 -0.62543 -0.61373 -0.59778 -0.56761 -0.54658 -0.54136 -0.53322 -0.51285 -0.48300 -0.46581 -0.45151 -0.44882 -0.43839 -0.42298 -0.41495 -0.40710 -0.40236 -0.39986 -0.39448 -0.38599 -0.38457 -0.38100 -0.37600 -0.37372 -0.36377 -0.36198 -0.35724 -0.34638 -0.34116 -0.33214 -0.32770 -0.31752 -0.31104 -0.30754 -0.30218 -0.29831 -0.29113 -0.28465 -0.28169 -0.27524 -0.24456 -0.22338 -0.21517 -0.20922 -0.20391 -0.19308 -0.15847 -0.03844 -0.03124 -0.02690 -0.02338 0.03409 0.05839 0.07729 0.08589 0.08817 0.08989 0.10090 0.10251 0.11039 0.11224 0.11282 0.11869 0.12492 0.13132 0.13748 0.14383 0.14574 0.14875 0.15376 0.15784 0.16151 0.16560 0.16684 0.17027 0.17170 0.17425 0.17647 0.18049 0.18240 0.19212 0.20096 0.20459 0.20535 0.21178 0.21941 0.22740 0.22996 0.23384 0.24568 0.24789 0.25314 0.25662 0.26198 0.27024 0.27601 0.28261 0.28793 0.29440 0.29722 0.30046 0.30416 0.30835 0.31426 0.31937 0.33083 0.34089 0.34323 0.34493 0.35679 0.35862 0.36399 0.36863 0.37425 0.37857 0.38266 0.39182 0.39196 0.39471 0.39913 0.40405 0.41146 0.42119 0.42734 0.43258 0.43593 0.43912 0.44516 0.44884 0.45455 0.46324 0.47441 0.48461 0.49045 0.49721 0.50020 0.50277 0.51795 0.52794 0.53981 0.56401 0.57614 0.59106 0.59712 0.60348 0.60994 0.62422 0.62942 0.64307 0.64903 0.66253 0.67915 0.68833 0.72354 0.73057 0.73868 0.75847 0.77200 0.79156 0.81566 0.82679 0.84162 0.85186 0.87029 0.88254 0.89456 0.92035 0.92422 0.92638 0.92713 0.94298 0.95089 0.95966 0.97239 0.97922 0.98321 1.00818 1.01665 1.03064 1.04155 1.06539 1.07182 1.07913 1.08344 1.09465 1.10044 1.11947 1.12268 1.12334 1.13291 1.13942 1.14558 1.16513 1.16835 1.17950 1.19319 1.20195 1.22339 1.23944 1.26492 1.29787 1.32882 1.36270 1.39763 1.42186 1.43740 1.50112 1.50624 1.55096 1.72911 1.76528 22.29817 22.36547 22.51637 22.52957 22.53714 22.54941 22.56434 22.56941 22.60480 22.60901 22.64592 22.67083 22.69010 22.70043 22.71335 22.72047 22.74136 22.79247 22.81456 31.55110 41.55527 41.56886 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 O O N 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 H -0.302872 -0.300956 -0.091482 -0.201408 0.354678 -0.481292 -0.561020 0.348949 -0.640424 -0.567375 -0.642293 -0.543010 0.504137 0.189689 0.192516 -0.354683 -0.454174 -0.237129 -0.224802 -0.247628 -0.530613 -0.531259 0.229594 0.223962 0.223167 0.223485 0.232754 0.227767 0.231062 0.259326 0.220805 0.233976 0.204728 0.256123 0.257378 0.226816 0.220661 0.220849 0.224083 0.228320 0.220985 0.253212 0.220961 0.254272 0.228164 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 O O N C C C C C C C C C C C C C C C C C C C -0.302872 -0.300956 -0.091482 0.028186 0.354678 -0.034163 -0.104781 0.348949 -0.181595 -0.308048 0.017215 -0.286888 0.504137 0.189689 0.192516 -0.097305 -0.227358 -0.016468 -0.003953 -0.023545 0.171904 0.172138 0.00000 -5.37131731e-01 3.29829978e-01 1.39580425e-01 2.96986840e+02 5.40516745e+00 2.28809670e+02 1.10343431e+01 -1.25804914e+01 1.31460396e+02 -0.0008 -0.0006 -0.0005 2.9528 8.0838 10.4109 20.6775 30.3771 42.3645 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5638 30.3082 42.2925 58.9796 76.1076 83.0261 106.8967 123.2335 138.2370 155.0373 163.7736 169.4570 196.6114 213.6428 221.6576 237.8759 260.1104 283.3214 288.4806 325.9744 338.2045 393.6880 396.1186 405.3632 425.2691 447.0729 459.0419 489.8035 505.3803 523.6890 555.4159 604.7538 618.0737 633.3902 657.4886 702.6884 707.5401 714.8358 737.8441 754.9410 761.6216 775.8591 840.8264 848.9685 863.5424 888.6935 900.7664 903.1796 918.7227 949.0727 956.3552 965.7786 971.4473 989.0576 991.2550 1005.5347 1026.0262 1028.1270 1048.7087 1070.2152 1083.1318 1114.8646 1115.4681 1116.1758 1123.9205 1147.4513 1150.8138 1156.3593 1162.8902 1170.0111 1175.7908 1186.7098 1198.3746 1213.5269 1214.3663 1237.9011 1262.9719 1266.1742 1281.7016 1305.6645 1317.1739 1330.4629 1346.3984 1360.8253 1373.0408 1382.1993 1387.8559 1424.8137 1434.6469 1438.5379 1443.6317 1452.4124 1457.4226 1458.7959 1460.1839 1467.9557 1472.5817 1478.3809 1482.4786 1485.1632 1488.9912 1490.8057 1566.0284 1590.5799 1612.5990 1614.7417 2885.7982 2965.8585 2968.6947 2970.6844 2985.6678 2988.3264 2998.4711 3017.7681 3022.2297 3049.4546 3051.8059 3064.6888 3066.4349 3074.9387 3109.0509 3118.8276 3118.9961 3120.6378 3128.9591 3134.8252 3136.7316 3151.6438 3163.3104 4.1764 4.0930 4.0841 3.4801 3.3564 3.5280 2.8828 3.6790 3.3926 1.1857 2.2175 1.1983 1.9901 3.0076 1.6312 3.0548 4.3032 4.8627 3.4498 3.8635 2.4210 4.1842 3.0408 2.8062 3.7934 3.3724 2.5583 3.8102 4.4492 4.1590 3.3611 4.4768 6.1363 4.1743 4.4787 1.7349 4.3450 5.8407 3.3397 2.2438 2.2751 4.4632 2.9676 1.2610 2.1184 1.6197 1.9222 1.9070 1.7981 3.5391 4.6802 2.1416 1.4809 1.9885 2.4212 2.6871 2.3702 2.2019 2.5145 3.3000 1.7865 1.2839 1.8337 1.2418 1.4385 1.4452 1.5289 1.2936 1.4725 1.0554 2.9945 1.1162 1.3617 1.6586 2.5666 1.3815 1.3672 3.5142 1.9960 1.4199 1.4738 1.2774 1.3494 2.5741 2.2991 6.6529 2.8000 1.1761 1.1714 2.0995 1.3120 1.1103 1.0555 1.0665 1.0902 1.0724 1.1195 1.0560 2.2530 2.6720 1.0543 1.0985 8.0950 6.0132 6.1613 7.1454 1.0533 1.0624 1.0310 1.0314 1.0648 1.0678 1.0743 1.0772 1.0947 1.1032 1.1011 1.1037 1.1036 1.1008 1.0868 1.1027 1.1026 1.0864 1.0908 1.0927 1.0916 1.0960 1.0994 0.0010 0.0022 0.0043 0.0071 0.0115 0.0143 0.0194 0.0329 0.0382 0.0168 0.0350 0.0203 0.0453 0.0809 0.0472 0.1018 0.1715 0.2300 0.1692 0.2419 0.1632 0.3821 0.2811 0.2717 0.4042 0.3971 0.3176 0.5386 0.6695 0.6720 0.6109 0.9647 1.3811 0.9867 1.1407 0.5047 1.2816 1.7584 1.0712 0.7535 0.7776 1.5829 1.2361 0.5355 0.9307 0.7537 0.9189 0.9165 0.8942 1.8782 2.5221 1.1769 0.8234 1.1461 1.4017 1.6007 1.4701 1.3713 1.6294 2.2269 1.2348 0.9402 1.3443 0.9115 1.0706 1.1211 1.1930 1.0192 1.1732 0.8512 2.4391 0.9261 1.1521 1.4391 2.2301 1.2473 1.2849 3.3194 1.9319 1.4262 1.5065 1.3322 1.4412 2.8085 2.5538 7.4886 3.1776 1.4067 1.4205 2.5599 1.6110 1.3800 1.3209 1.3373 1.3696 1.3615 1.4303 1.3598 2.9173 3.4725 1.3772 1.4385 11.6968 8.9633 9.4400 10.9770 5.1681 5.5062 5.3535 5.3627 5.5922 5.6182 5.6907 5.7800 5.8912 6.0445 6.0422 6.1074 6.1141 6.1322 6.1894 6.3195 6.3196 6.2336 6.2921 6.3267 6.3281 6.4140 6.4819 0.0042 0.1210 0.4528 0.5484 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