Gaussian 09 GINC-KIMIK2064 CBGUSER 000032976 EM64L-G09RevD.01 3-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 234.18799999999987 1 1 AuxInfo=1/0/N:8,6,7,17,15,16,18,12,13,14,5,9,19,4,3,10,11,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.3,17.3,18.4/rA:43ON4CCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s2;s3;s5;s4;s1s9;s10;s10;s11;s12;s13;s15s16;s14;s1s18;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1349.inp" -scrdir="/scratch/" chk=000032976.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032976 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 16 14 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 1 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 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 1.0078250 0 2 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 11 19 3 4 6 7 5 8 20 10 21 22 9 23 24 25 26 27 28 29 30 31 32 33 11 34 35 12 13 14 15 36 16 37 18 38 17 39 17 40 41 19 42 43 1.3417 1.359 1.4894 1.533 1.533 1.533 1.5347 1.5238 1.0932 1.5003 1.0932 1.0997 1.5356 1.0955 1.0934 1.0932 1.0943 1.0944 1.0964 1.0905 1.0914 1.0958 1.0876 1.0976 1.5087 1.0956 1.0976 1.3904 1.3905 1.3488 1.3949 1.0839 1.3949 1.0862 1.4152 1.0804 1.3948 1.0861 1.3949 1.0861 1.086 1.3755 1.0804 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 3 4 4 6 2 2 2 5 5 8 2 2 2 10 10 21 3 3 3 9 9 23 2 2 2 25 25 26 2 2 2 28 28 29 3 3 3 31 31 32 5 5 5 11 11 34 4 4 12 1 1 9 10 10 15 10 10 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 19 1 1 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 4 6 7 6 7 7 5 8 20 8 20 20 10 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 11 34 35 34 35 35 12 13 13 9 14 14 15 36 36 16 37 37 18 38 38 17 39 39 17 40 40 16 41 41 19 42 42 18 43 43 105.1148 110.6226 110.6181 110.6064 108.2934 108.3114 108.3038 109.8568 107.8677 108.8692 111.4596 107.9787 110.782 113.0722 111.0918 106.3022 112.8705 108.9013 103.9539 115.6505 110.6865 111.7214 107.0615 104.4937 106.6526 109.733 109.0479 108.7423 109.9302 111.6066 107.7212 107.0504 111.0647 110.6567 107.4644 107.9829 112.3744 112.5221 117.8152 108.5361 107.8934 105.0123 103.9937 113.2481 110.7708 108.7386 109.8702 107.7432 106.1707 119.6857 119.685 120.6293 114.7938 113.295 131.9112 119.6879 121.9819 118.311 119.68 121.3806 118.9331 104.91 127.5619 127.5281 120.0043 120.0072 119.9876 120.0012 120.0141 119.9844 119.9973 120.002 120.0006 106.1196 127.6095 126.2709 110.5606 115.6356 133.8037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 4 4 4 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 6 6 6 2 2 2 8 8 8 20 20 20 2 2 2 5 5 5 20 20 20 2 2 21 21 22 22 3 3 3 23 23 23 24 24 24 5 5 34 34 35 35 4 4 13 13 4 4 12 12 1 1 9 9 10 10 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 42 42 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 11 11 19 19 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 9 14 18 43 5 8 20 5 8 20 5 8 20 10 21 22 10 21 22 10 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 9 23 24 9 23 24 9 23 24 31 32 33 31 32 33 31 32 33 12 13 12 13 12 13 11 34 35 11 34 35 11 34 35 1 14 1 14 1 14 15 36 15 36 16 37 16 37 18 38 18 38 17 39 17 39 17 40 17 40 19 42 19 42 16 41 16 41 15 41 15 41 1 43 1 43 -179.9875 -0.0053 0.0114 -179.9569 -178.3187 60.006 -60.2685 -58.3244 -179.9997 59.7257 61.6723 -60.003 179.7224 61.3736 -66.7288 -179.1918 -60.0046 171.893 59.43 -177.2512 54.6464 -57.8166 -44.5325 75.9294 -166.8641 76.8485 -162.6897 -45.4832 -165.9001 -45.4382 71.7683 178.2882 -64.678 60.8534 56.9029 173.9367 -60.5318 -60.337 56.6968 -177.7717 -176.5577 61.489 -57.2067 -57.0541 -179.0074 62.2969 64.8418 -57.1115 -175.8072 77.2171 -49.2839 -167.0108 -43.4594 -169.9603 72.3127 -163.7189 69.7801 -47.9468 -89.9709 90.0028 37.2004 -142.8259 152.102 -27.9244 -62.7376 61.22 177.5279 61.131 -174.9114 -58.6035 174.0201 -62.0223 54.2856 -55.3923 124.6297 -179.8406 0.1815 64.9099 -115.068 179.9911 -1.6304 0.0177 178.3962 -179.9869 0.9342 -0.0135 -179.0924 -0.0025 179.9309 179.9757 -0.0909 -0.019 179.6481 -178.4567 1.2103 0.0106 -179.785 179.1121 -0.6835 0.0092 179.9482 -179.9242 0.0148 0.0162 179.8876 -179.6509 0.2205 -0.012 -179.8834 179.7837 -0.0877 -0.013 179.9474 -179.9531 0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 258 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 12204 LenP2D= 39343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.39D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00236 0.00270 0.00303 0.00305 0.00419 0.00546 0.00828 0.00927 0.01488 0.01648 0.02084 0.02156 0.02156 0.02158 0.02159 0.02168 0.02188 0.02202 0.02210 0.02220 0.02317 0.02375 0.02468 0.03583 0.03674 0.03966 0.04333 0.04659 0.04673 0.04909 0.05084 0.05119 0.05373 0.05470 0.05540 0.05635 0.05793 0.05797 0.05841 0.05888 0.06812 0.08117 0.09147 0.09601 0.12001 0.12910 0.13065 0.14800 0.15226 0.15698 0.15732 0.15987 0.15994 0.15996 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16002 0.16039 0.16052 0.16073 0.16125 0.16203 0.19132 0.20399 0.21762 0.21994 0.22014 0.22089 0.22578 0.23251 0.23558 0.24886 0.26027 0.27010 0.27570 0.29036 0.29362 0.29536 0.30024 0.30529 0.31952 0.33474 0.33731 0.33851 0.33979 0.34055 0.34169 0.34181 0.34250 0.34300 0.34378 0.34409 0.34469 0.34564 0.34604 0.34708 0.34763 0.35108 0.35249 0.35266 0.35275 0.35295 0.35596 0.35926 0.35962 0.36020 0.37560 0.42309 0.42434 0.43112 0.45271 0.46452 0.46493 0.47217 0.47834 0.49045 0.52363 0.53924 RFO step: Lambda=-2.60826052D-07. 1 2 3 0.00205145 0.00000312 0.00000000 0.00000215 0.00000023 0.00000023 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 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 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 2.68363 2.66957 2.99145 2.99262 2.88430 2.87892 2.92597 2.90887 2.08677 2.85674 2.07946 2.08596 2.94405 2.08246 2.09170 2.07692 2.07585 2.08013 2.08133 2.07783 2.07689 2.08604 2.08348 2.08435 2.83825 2.08580 2.09415 2.68614 2.68472 2.61631 2.66669 2.07309 2.66738 2.07368 2.74313 2.05755 2.67240 2.06838 2.67259 2.06851 2.06891 2.60982 2.05603 2.05272 1.86167 1.93216 1.92767 1.94690 1.88587 1.87152 1.89769 1.95440 1.95000 1.79301 1.95047 1.88978 1.91877 2.01629 1.83947 1.81311 1.95375 1.94273 1.88829 1.95826 1.92904 1.94039 1.85693 1.88771 1.88814 1.91035 1.91407 1.89182 1.92532 1.91673 1.90522 1.89887 1.91099 1.91417 1.91074 1.91138 1.91756 1.96217 1.99111 1.88229 1.89654 1.87322 1.85163 1.98204 1.94472 1.86431 1.89657 1.92175 1.84978 2.10942 2.09814 2.07387 2.02903 1.90337 2.34942 2.10445 2.09966 2.07879 2.10546 2.09616 2.08123 1.87630 2.20094 2.20568 2.09559 2.09180 2.09569 2.09457 2.09266 2.09584 2.09211 2.09570 2.09521 1.86782 2.21160 2.20370 1.91559 2.02004 2.34751 -3.08898 0.00477 -0.00210 3.13109 -2.93819 1.14183 -0.91414 -0.85017 -3.05333 1.17389 1.26244 -0.94073 -2.99669 1.10545 -1.06089 -3.04495 -1.00751 3.10933 1.12527 -3.05032 1.06652 -0.91754 -0.82582 1.28859 -2.91610 1.28993 -2.87885 -0.80035 -2.96745 -0.85304 1.22546 -3.03272 -0.94511 1.16019 1.13230 -3.06328 -0.95797 -0.90273 1.18488 -2.99300 2.99114 0.92162 -1.17551 -1.08913 3.12453 1.02740 1.02667 -1.04285 -3.13998 1.32989 -0.83969 -2.89167 -0.87542 -3.04500 1.18620 -2.97434 1.13926 -0.91272 -1.56136 1.64476 0.54404 -2.53303 2.65982 -0.41724 -0.96196 1.18665 -3.08387 1.14964 -2.98494 -0.97227 -3.10848 -0.95987 1.05279 -0.71369 2.49144 -2.88849 0.31664 1.37585 -1.70221 -3.10493 0.01071 -0.02698 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-0.00109 -0.00100 0.00178 0.00331 0.00169 0.00321 0.00196 0.00348 0.00020 0.00047 0.00012 0.00038 -0.00021 -0.00017 -0.00013 -0.00010 0.00019 -0.00040 -0.00125 -0.00184 -0.00001 -0.00003 -0.00027 -0.00029 0.00004 0.00007 0.00000 0.00004 0.00010 -0.00013 0.00069 0.00046 -0.00008 0.00001 -0.00006 0.00003 0.00007 -0.00002 0.00004 -0.00005 -0.00035 -0.00040 -0.00012 -0.00016 2.68333 2.66954 2.99117 2.99221 2.88453 2.87920 2.92603 2.90900 2.08676 2.85678 2.07939 2.08590 2.94377 2.08245 2.09158 2.07693 2.07577 2.08009 2.08123 2.07779 2.07687 2.08598 2.08340 2.08432 2.83835 2.08582 2.09414 2.68597 2.68474 2.61628 2.66661 2.07308 2.66732 2.07365 2.74294 2.05751 2.67233 2.06836 2.67253 2.06848 2.06886 2.60978 2.05601 2.05270 1.86169 1.93220 1.92747 1.94698 1.88597 1.87163 1.89756 1.95442 1.95041 1.79325 1.95017 1.88957 1.91864 2.01629 1.83948 1.81368 1.95332 1.94272 1.88822 1.95797 1.92911 1.94009 1.85727 1.88777 1.88830 1.91017 1.91390 1.89172 1.92547 1.91676 1.90549 1.89885 1.91100 1.91420 1.91083 1.91143 1.91739 1.96206 1.99118 1.88223 1.89637 1.87337 1.85177 1.98210 1.94479 1.86457 1.89652 1.92149 1.84970 2.10951 2.09803 2.07388 2.02939 1.90345 2.34891 2.10442 2.09961 2.07887 2.10547 2.09616 2.08121 1.87623 2.20093 2.20578 2.09565 2.09174 2.09570 2.09454 2.09265 2.09588 2.09209 2.09569 2.09524 1.86789 2.21164 2.20360 1.91551 2.02002 2.34761 -3.08821 0.00438 -0.00164 3.13159 -2.93720 1.14289 -0.91325 -0.84915 -3.05225 1.17479 1.26321 -0.93989 -2.99603 1.10357 -1.06222 -3.04643 -1.00923 3.10817 1.12396 -3.05199 1.06540 -0.91881 -0.82887 1.28550 -2.91902 1.28687 -2.88195 -0.80328 -2.97039 -0.85602 1.22265 -3.03354 -0.94582 1.15930 1.13130 -3.06417 -0.95904 -0.90384 1.18388 -2.99418 2.99178 0.92197 -1.17521 -1.08817 3.12521 1.02803 1.02714 -1.04267 -3.13985 1.33294 -0.83637 -2.88854 -0.87248 -3.04179 1.18923 -2.97085 1.14302 -0.90914 -1.55913 1.64707 0.54594 -2.53105 2.66132 -0.41567 -0.96360 1.18504 -3.08539 1.14813 -2.98641 -0.97366 -3.10960 -0.96096 1.05180 -0.71191 2.49474 -2.88680 0.31985 1.37781 -1.69872 -3.10473 0.01118 -0.02686 3.08904 3.10233 -0.01120 0.02403 -3.08950 -0.00533 -3.12424 3.07454 -0.04436 0.01125 3.13745 -3.10495 0.02124 -0.00559 -3.13084 3.10819 -0.01707 0.00426 -3.12665 3.12309 -0.00782 0.00763 3.12985 -3.11853 0.00369 -0.01045 -3.13268 3.11478 -0.00746 -0.00157 -3.13259 3.12941 -0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000019 0.009487 0.002051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.414341e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 11 19 3 4 6 7 5 8 20 10 21 22 9 23 24 25 26 27 28 29 30 31 32 33 11 34 35 12 13 14 15 36 16 37 18 38 17 39 17 40 41 19 42 43 1.4201 1.4127 1.583 1.5836 1.5263 1.5235 1.5484 1.5393 1.1043 1.5117 1.1004 1.1038 1.5579 1.102 1.1069 1.0991 1.0985 1.1008 1.1014 1.0995 1.099 1.1039 1.1025 1.103 1.5019 1.1038 1.1082 1.4214 1.4207 1.3845 1.4112 1.097 1.4115 1.0973 1.4516 1.0888 1.4142 1.0945 1.4143 1.0946 1.0948 1.3811 1.088 1.0863 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 11 3 3 3 4 4 6 2 2 2 5 5 8 2 2 2 10 10 21 3 3 3 9 9 23 2 2 2 25 25 26 2 2 2 28 28 29 3 3 3 31 31 32 5 5 5 11 11 34 4 4 12 1 1 9 10 10 15 10 10 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 19 1 1 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 4 6 7 6 7 7 5 8 20 8 20 20 10 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 11 34 35 34 35 35 12 13 13 9 14 14 15 36 36 16 37 37 18 38 38 17 39 39 17 40 40 16 41 41 19 42 42 18 43 43 106.6659 110.7046 110.4476 111.5489 108.0522 107.2299 108.7299 111.9787 111.727 102.7321 111.7536 108.2765 109.9372 115.5247 105.394 103.8837 111.9417 111.3101 108.191 112.2001 110.5261 111.1762 106.3944 108.1576 108.1824 109.4551 109.668 108.3931 110.3128 109.8206 109.1609 108.7973 109.4917 109.674 109.4774 109.5138 109.8679 112.424 114.0821 107.8472 108.664 107.3277 106.0906 113.5625 111.4242 106.8173 108.6655 110.1082 105.9844 120.8609 120.2143 118.8238 116.2549 109.0553 134.6117 120.5759 120.3016 119.106 120.6341 120.1013 119.2454 107.5043 126.1047 126.3761 120.0686 119.8511 120.0744 120.01 119.9006 120.0828 119.8688 120.0749 120.0469 107.0184 126.7156 126.2628 109.7553 115.7398 134.5026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 11 11 4 4 4 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 6 6 6 2 2 2 8 8 8 20 20 20 2 2 2 5 5 5 20 20 20 2 2 21 21 22 22 3 3 3 23 23 23 24 24 24 5 5 34 34 35 35 4 4 13 13 4 4 12 12 1 1 9 9 10 10 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 42 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 11 11 19 19 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 9 14 18 43 5 8 20 5 8 20 5 8 20 10 21 22 10 21 22 10 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 9 23 24 9 23 24 9 23 24 31 32 33 31 32 33 31 32 33 12 13 12 13 12 13 11 34 35 11 34 35 11 34 35 1 14 1 14 1 14 15 36 15 36 16 37 16 37 18 38 18 38 17 39 17 39 17 40 17 40 19 42 19 42 16 41 16 41 15 41 15 41 1 43 1 -176.9857 0.2734 -0.1204 179.398 -168.3461 65.4219 -52.3763 -48.711 -174.943 67.2588 72.3324 -53.8996 -171.6978 63.3377 -60.7845 -174.4629 -57.7263 178.1516 64.4731 -174.7705 61.1074 -52.5711 -47.3162 73.8305 -167.0801 73.9074 -164.9459 -45.8565 -170.0223 -48.8756 70.2138 -173.762 -54.1508 66.4742 64.8759 -175.5129 -54.8879 -51.7226 67.8886 -171.4864 171.3797 52.8051 -67.3517 -62.4028 179.0225 58.8658 58.8238 -59.7508 -179.9076 76.197 -48.1106 -165.6807 -50.1579 -174.4656 67.9644 -170.4173 65.275 -52.295 -89.4594 94.2376 31.171 -145.132 152.3967 -23.9063 -55.116 67.9902 -176.6925 65.8696 -171.0242 -55.707 -178.1028 -54.9966 60.3206 -40.8913 142.7488 -165.4981 18.1421 78.8306 -97.5292 -177.8995 0.6137 -1.5459 176.9672 177.7624 -0.6322 1.3847 -177.01 -0.3162 -178.9827 176.2301 -2.4363 0.6455 179.7643 -177.8852 1.2336 -0.3224 -179.3881 178.0859 -0.9798 0.2387 -179.1359 178.9005 -0.4741 0.4418 179.327 -178.675 0.2101 -0.6026 -179.4881 178.4614 -0.4241 -0.0696 -179.4615 179.3086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 AuxInfo=1/0/N:8,6,7,17,15,16,18,12,13,14,5,9,19,4,3,10,11,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.3,17.3,18.4/rA:43ON4CCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s2;s3;s5;s4;s1s9;s10;s10;s11;s12;s13;s15s16;s14;s1s18;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724826 0.000000 3.610544 1.489438 0.000000 5.731582 1.533015 2.485355 0.000000 2.948055 2.475219 1.534729 3.845594 0.000000 4.586622 1.533030 2.485300 2.485088 2.910785 0.000000 5.713421 1.533029 2.485123 2.485370 2.946338 2.485264 0.000000 4.585920 2.435816 1.523821 2.883771 2.527567 3.815525 2.883431 0.000000 2.402953 3.881859 2.598777 5.082518 1.535558 4.362317 4.341292 3.064756 0.000000 5.500000 2.530516 3.000600 1.500252 4.398093 2.964138 3.848352 3.558879 5.437676 0.000000 1.341699 4.513017 3.145328 5.486662 2.542263 4.808785 5.359438 3.723215 1.508729 5.425523 0.000000 5.300554 3.350912 3.210707 2.500041 4.640227 3.999189 4.680339 3.427432 5.327298 1.390431 5.065919 0.000000 5.995332 3.351270 4.027955 2.500130 5.221621 3.147319 4.644424 4.848600 6.333660 1.390547 6.206860 2.415997 0.000000 2.247414 5.376984 3.937821 6.088384 3.701744 5.823457 6.308050 4.166727 2.610423 5.831999 1.348832 5.154370 6.676842 0.000000 5.624484 4.577788 4.346857 3.781834 5.632435 4.937544 5.990895 4.663676 6.149102 2.408334 5.567819 1.394862 2.789771 5.448242 0.000000 6.283458 4.578068 4.981039 3.781935 6.120261 4.276865 5.962919 5.788900 7.038884 2.408413 6.622775 2.789705 1.394949 6.906138 2.415929 0.000000 6.109490 5.081440 5.113269 4.281236 6.299692 5.052546 6.535765 5.712375 6.956479 2.780984 6.332255 2.415943 2.416134 6.343878 1.394768 1.394945 0.000000 2.247636 6.068171 4.760519 6.688871 4.581762 6.238648 7.187721 5.243215 3.688408 6.152302 2.191919 5.441338 6.759926 1.415219 5.399925 6.726523 6.080779 0.000000 1.358968 5.687706 4.557504 6.461094 4.185893 5.537911 6.832734 5.411524 3.551636 5.940512 2.144256 5.509637 6.342250 2.230670 5.505519 6.338561 5.934578 1.375530 0.000000 3.128757 2.113470 1.093218 2.708311 2.141557 2.703736 3.431393 2.167787 2.865188 2.624914 2.845914 2.578454 3.557321 3.459900 3.491896 4.266034 4.238851 4.035346 3.831968 0.000000 6.261818 2.179785 2.804921 1.093217 4.216859 3.448941 2.690625 2.586503 5.302051 2.172724 5.794298 2.714223 3.353352 6.263804 4.074863 4.525800 4.812773 7.013756 6.978810 3.164933 0.000000 6.581472 2.122715 3.405735 1.099697 4.595229 2.658161 2.644580 3.853069 5.956175 2.128138 6.440186 3.352670 2.607387 7.124117 4.504058 3.980603 4.752855 7.684517 7.350975 3.693784 1.727501 0.000000 2.637339 2.745127 2.177954 4.157828 1.095536 2.555085 3.359822 3.480625 2.131966 4.547808 2.762491 4.942314 5.097442 4.042558 5.791444 5.924346 6.235011 4.631288 3.918509 2.465387 4.761046 4.778931 0.000000 3.897202 2.726257 2.189321 4.169369 1.093438 3.255523 2.578109 2.817463 2.096183 5.020640 3.426972 5.396616 5.865265 4.573481 6.508076 6.901650 7.183915 5.560706 5.186416 3.066591 4.426538 4.770203 1.755667 0.000000 3.979754 2.162658 2.616414 2.859409 3.069047 1.093239 3.429882 4.056855 4.303396 2.771418 4.398111 3.624771 2.774501 5.323686 4.317050 3.632587 4.320294 5.523753 4.754260 2.380393 3.867360 3.219748 2.558831 3.718842 0.000000 4.483209 2.154659 2.853523 3.418540 2.686684 1.094264 2.588454 4.200952 4.132541 4.028249 4.763533 4.975094 4.218956 5.938730 5.910281 5.289571 6.045251 6.401585 5.592804 3.248118 4.266394 3.554431 2.122777 2.814423 1.791133 0.000000 5.632860 2.150806 3.411033 2.583538 3.957715 1.094373 2.801268 4.575970 5.437250 3.097561 5.891705 4.360449 2.964468 6.869686 5.261909 4.178831 5.187729 7.238937 6.522155 3.623630 3.586154 2.293610 3.614091 4.170546 1.809402 1.767510 0.000000 6.576531 2.130265 3.409136 2.647352 3.929411 2.676536 1.096427 3.847484 5.382322 4.042546 6.344649 5.092707 4.609690 7.304658 6.369690 5.990598 6.749011 8.102057 7.669197 4.225434 2.934503 2.331907 4.160682 3.566383 3.722025 2.840907 2.542107 0.000000 5.473316 2.177398 2.786407 3.448330 2.634057 2.705249 1.090485 3.347689 3.993656 4.683299 5.171616 5.471790 5.392180 6.263230 6.725766 6.661190 7.242314 7.163337 6.709199 3.773442 3.731091 3.622692 2.939563 1.968084 3.643047 2.345746 3.165702 1.763225 0.000000 6.174388 2.172942 2.750300 2.730777 3.355319 3.448065 1.091364 2.525249 4.520399 4.151148 5.595750 4.771568 5.157722 6.395619 6.149401 6.453673 6.874311 7.412220 7.251438 3.747806 2.478403 3.009010 4.031984 2.924000 4.288472 3.631001 3.770769 1.769770 1.812812 0.000000 5.135850 2.856872 2.191322 3.497875 2.690902 4.247258 2.706742 1.095764 3.188239 4.450258 4.198969 4.467103 5.703998 4.747755 5.740339 6.747746 6.763084 5.951283 6.099622 3.080731 3.098073 4.295407 3.732681 2.546804 4.692876 4.422963 4.967951 3.712691 2.995029 2.106133 0.000000 5.439890 2.710656 2.247608 2.544129 3.520539 4.175485 3.177280 1.087647 4.125213 3.194081 4.627933 2.982896 4.567682 4.901622 4.280686 5.503666 5.387046 5.885819 6.131218 2.672654 1.911777 3.491175 4.382941 3.793023 4.425994 4.759788 4.742734 3.939390 3.908755 2.658924 1.765229 0.000000 4.282899 3.375679 2.142465 3.784782 2.854005 4.608475 3.935026 1.097596 2.821611 4.149448 3.221546 3.668513 5.437447 3.371061 4.701751 6.181739 5.872255 4.538916 4.947845 2.411061 3.486333 4.821207 3.822297 3.305663 4.651029 4.957809 5.458852 4.927933 4.271747 3.578279 1.740254 1.721931 0.000000 3.320728 4.214248 2.880764 5.270234 2.179794 5.005976 4.493635 2.760983 1.095597 5.730920 2.144819 5.487268 6.794023 2.782232 6.385900 7.538414 7.357768 4.098054 4.288828 3.280188 5.262320 6.188864 3.053832 2.445954 5.052185 4.862521 6.034788 5.584677 4.238252 4.404820 2.696120 3.792877 2.319557 0.000000 2.699052 4.628661 3.519010 5.960028 2.155390 4.911900 4.890371 4.041397 1.097647 6.383348 2.119071 6.367929 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0.51721 0.22737 0.51701 0.22544 0.51650 0.22113 0.51193 0.21523 0.51302 0.21683 3.5763 -6.0335 0.2384 7.0179 -96.0148 -73.7990 -99.0992 -4.3012 8.2528 -1.1497 -6.3772 15.8387 -9.4615 -4.3012 8.2528 -1.1497 21.1670 6.7448 2.4543 21.1444 8.2765 15.8897 3.9410 7.2837 7.6121 2.3745 -3960.4061 -1999.4869 -729.7600 10.9417 100.6270 -13.5216 -15.2740 1.5969 1.1378 -877.7312 -719.8844 -471.7304 24.8648 2.2645 -17.6787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:8,6,7,17,15,16,18,12,13,14,5,9,19,4,3,10,11,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.3,17.3,18.4/rA:43ON4CCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s2;s3;s5;s4;s1s9;s10;s10;s11;s12;s13;s15s16;s14;s1s18;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.344709 0.000000 3.286685 1.583009 0.000000 5.124434 1.583625 2.605073 0.000000 2.913792 2.595767 1.548357 3.979149 0.000000 4.170358 1.526307 2.554154 2.517045 2.943440 0.000000 5.585819 1.523461 2.568740 2.501610 3.200640 2.478682 0.000000 4.332977 2.584467 1.539308 3.136229 2.556077 3.921616 3.003662 0.000000 2.481856 3.984037 2.578259 5.157669 1.557924 4.353867 4.656029 3.089420 0.000000 4.716670 2.618458 3.170346 1.511721 4.507418 3.030846 3.892029 3.859910 5.427129 0.000000 1.420114 4.453018 3.036282 5.312243 2.560020 4.696830 5.486634 3.643424 1.501939 5.155365 0.000000 4.452073 3.470378 3.386459 2.551529 4.744140 4.077668 4.780601 3.762169 5.282123 1.421443 4.733592 0.000000 5.270625 3.503040 4.282225 2.542687 5.406453 3.320561 4.727205 5.193100 6.379109 1.420692 6.010512 2.446645 0.000000 2.284150 5.520793 4.056370 6.127883 3.852661 5.887489 6.598840 4.323019 2.663339 5.776341 1.384490 5.028954 6.662599 0.000000 4.759867 4.732051 4.570850 3.847950 5.761967 5.062733 6.117110 5.021086 6.096007 2.460193 5.240878 1.411153 2.824560 5.290198 0.000000 5.536504 4.757639 5.271179 3.842708 6.321145 4.477439 6.076623 6.168247 7.070744 2.460569 6.420826 2.825564 1.411519 6.865016 2.447887 0.000000 5.295269 5.263111 5.390205 4.353855 6.474328 5.229066 6.669187 6.096823 6.941871 2.842798 6.070400 2.447650 2.447333 6.234885 1.414173 1.414275 0.000000 2.285137 6.045726 4.782502 6.460186 4.722222 6.179096 7.319855 5.287049 3.779489 5.781309 2.287558 4.956430 6.425155 1.451603 4.837961 6.337417 5.582503 0.000000 1.412674 5.410176 4.383143 5.889725 4.264730 5.245209 6.763551 5.264602 3.672208 5.156482 2.272238 4.603943 5.584063 2.277711 4.496676 5.499410 4.970259 1.381059 0.000000 2.641312 2.120345 1.104273 2.664723 2.165464 2.753584 3.446920 2.179019 2.789445 2.651934 2.655562 2.602778 3.715052 3.516192 3.617269 4.487115 4.445372 3.974993 3.518255 0.000000 5.593807 2.154978 2.777743 1.100401 4.259329 3.438816 2.676932 2.716617 5.301083 2.177007 5.523011 2.726301 3.400516 6.207663 4.105300 4.581212 4.864127 6.685828 6.330099 2.970605 0.000000 6.006751 2.136645 3.506998 1.103844 4.723067 2.702441 2.580525 4.059218 6.041133 2.171782 6.287897 3.427914 2.676150 7.174745 4.596101 4.066311 4.852246 7.473156 6.804025 3.673023 1.785430 0.000000 2.650511 2.788386 2.192794 4.196430 1.101990 2.520785 3.536445 3.512245 2.147241 4.562745 2.814374 4.959836 5.194997 4.189391 5.842431 6.046220 6.332217 4.792286 4.045242 2.505494 4.726407 4.818802 0.000000 3.967484 2.916899 2.204721 4.408667 1.106878 3.356681 2.958110 2.815528 2.174185 5.219796 3.487436 5.578425 6.137804 4.731661 6.702684 7.177382 7.424372 5.728638 5.333843 3.097431 4.584552 5.007958 1.789079 0.000000 3.401659 2.157544 2.677645 2.855724 3.037088 1.099061 3.431109 4.158009 4.180370 2.804282 4.183221 3.658831 2.945033 5.294902 4.414774 3.846546 4.493016 5.374502 4.333226 2.442658 3.814033 3.249653 2.457481 3.748452 0.000000 4.303644 2.159839 2.900582 3.470118 2.720218 1.098491 2.622549 4.258105 4.167803 4.103343 4.758446 5.062962 4.395172 6.068333 6.043833 5.498666 6.231086 6.475960 5.531748 3.317368 4.268966 3.607607 2.122519 2.893709 1.803564 0.000000 5.150390 2.145118 3.492842 2.599554 4.018395 1.100756 2.781243 4.717364 5.450285 3.125204 5.756986 4.407201 3.070771 6.903909 5.338977 4.303691 5.297358 7.102964 6.119089 3.652811 3.610198 2.335201 3.594454 4.328229 1.800007 1.792234 0.000000 6.340792 2.148329 3.515342 2.747036 4.123806 2.630378 1.101391 4.046662 5.637299 4.130935 6.410048 5.242427 4.698058 7.548825 6.525489 6.097499 6.889039 8.161264 7.488468 4.254470 3.088733 2.357967 4.251228 3.885113 3.685984 2.796568 2.484212 0.000000 5.506908 2.155875 2.750334 3.472048 2.814464 2.775324 1.099542 3.238628 4.257696 4.744786 5.317461 5.546719 5.551248 6.521995 6.846978 6.852192 7.415659 7.353988 6.803722 3.755260 3.661561 3.621719 3.141826 2.251132 3.710382 2.471936 3.266864 1.797123 0.000000 6.103924 2.157828 2.854393 2.672039 3.697238 3.435212 1.099042 2.694430 4.968398 4.132978 5.805402 4.834379 5.157639 6.775185 6.234353 6.489096 6.947499 7.593594 7.213654 3.751188 2.379880 2.836991 4.276652 3.408653 4.280818 3.680801 3.719062 1.797118 1.799519 0.000000 5.067026 2.995310 2.210066 3.758515 2.766118 4.326427 2.857101 1.103885 3.359747 4.739973 4.271175 4.801293 6.030548 5.027928 6.097995 7.108042 7.137208 6.132432 6.122057 3.109529 3.284806 4.500810 3.792715 2.573696 4.767858 4.449166 5.089053 3.927881 2.852900 2.393875 0.000000 5.033852 2.798333 2.229362 2.762977 3.540060 4.257998 3.203653 1.102530 4.125629 3.485033 4.466951 3.321367 4.887263 4.981530 4.634441 5.860541 5.758256 5.797766 5.801206 2.610253 2.026431 3.669222 4.390322 3.818635 4.509745 4.799060 4.863658 4.100666 3.743084 2.660718 1.792513 0.000000 4.064665 3.510684 2.150990 4.007140 2.836519 4.696061 4.069901 1.102988 2.769608 4.431526 3.115925 4.000529 5.766976 3.521735 5.072372 6.558132 6.264012 4.606058 4.842501 2.434509 3.591538 5.012264 3.826979 3.236634 4.730625 4.999379 5.577442 5.124271 4.190618 3.784284 1.777757 1.762454 0.000000 3.385499 4.404302 2.913694 5.475201 2.213962 5.072085 4.882573 2.837709 1.103759 5.859066 2.129606 5.586069 6.966583 2.846211 6.469063 7.695460 7.472862 4.192032 4.396875 3.260031 5.395680 6.395605 3.079259 2.497983 5.015391 4.933964 6.138072 5.943645 4.493151 4.961088 2.938579 3.870846 2.289853 0.000000 2.915013 4.742332 3.505134 6.051695 2.157354 4.878467 5.277195 4.090468 1.108174 6.351150 2.151348 6.294794 7.192018 3.236590 7.055558 7.869600 7.804286 4.275748 4.102698 3.766283 6.269673 6.854047 2.402799 2.463830 4.722004 4.465528 5.968028 6.198511 4.689500 5.689700 4.184691 5.159755 3.813790 1.766349 0.000000 4.501870 3.527597 3.110382 2.772670 4.516907 4.458772 4.682771 3.059267 4.901266 2.190329 4.443989 1.097031 3.446138 4.627576 2.168153 3.922009 3.435298 4.804775 4.721131 2.468799 2.550933 3.776858 4.966840 5.282908 4.173252 5.340078 4.931419 5.314454 5.395086 4.536073 4.112065 2.524019 3.163350 5.000032 5.979735 0.000000 5.868616 3.581371 4.679219 2.755050 5.688333 3.142592 4.581548 5.672103 6.840806 2.187758 6.647209 3.445231 1.097343 7.446199 3.921400 2.170255 3.436475 7.271728 6.331208 4.313234 3.721641 2.463149 5.375888 6.289299 2.999845 4.151172 2.546769 4.308750 5.399890 5.128225 6.372437 5.409024 6.382416 7.473816 7.569380 4.360634 0.000000 3.337005 6.133187 4.590160 6.713427 4.408858 6.684875 7.072959 4.507023 3.086993 6.466616 2.208820 5.625217 7.472375 1.088810 5.934645 7.710907 7.007023 2.273196 3.329447 4.194953 6.629678 7.786496 4.931045 5.135899 6.194474 6.844721 7.710744 8.085744 6.968823 7.105834 5.101977 5.139475 3.533945 2.873069 3.626059 5.043307 8.279040 0.000000 5.010227 5.534836 5.121202 4.723858 6.255483 5.970225 6.896747 5.370656 6.341239 3.449575 5.341663 2.174163 3.919006 5.103936 1.094542 3.440472 2.179279 4.572510 4.517516 4.141787 4.812103 5.549346 6.427774 7.219908 5.296250 6.897560 6.342663 7.404222 7.578993 6.920859 6.466530 4.982267 5.209504 6.607674 7.313049 2.489687 5.015676 5.625464 0.000000 6.271467 5.574454 6.203135 4.716195 7.152066 5.073909 6.833403 7.186305 7.939054 3.450043 7.279747 3.920014 2.175079 7.750286 3.440544 1.094608 2.179517 7.119714 6.183507 5.448416 5.521898 4.758463 6.756204 7.990650 4.442207 6.035293 4.745026 6.725640 7.588235 7.324935 8.093726 6.904427 7.604705 8.633181 8.665456 5.016233 2.493354 8.643474 4.346199 0.000000 5.885016 6.328846 6.380310 5.448531 7.388388 6.218657 7.752227 7.076428 7.730938 3.937605 6.720666 3.439642 3.439368 6.734683 2.179513 2.179305 1.094818 5.886933 5.323514 5.385043 5.937177 5.924510 7.202773 8.379147 5.410466 7.186142 6.279816 7.967592 8.475531 8.036996 8.138406 6.750123 7.149691 8.275747 8.555886 4.336970 4.338648 7.500868 2.511324 2.511144 0.000000 3.336204 7.002194 5.758845 7.272667 5.789403 7.160408 8.302764 6.147764 4.809439 6.467923 3.339118 5.494873 7.060622 2.275810 5.145386 6.795218 5.866913 1.088004 2.206494 4.904287 7.451528 8.294029 5.876235 6.788284 6.317570 7.514089 8.039851 9.137221 8.387080 8.524176 7.022008 6.557404 5.397398 5.116262 5.284580 5.341084 7.973037 2.747827 4.674092 7.540221 5.993935 0.000000 2.123305 5.803046 5.017250 6.176584 4.953326 5.403321 7.221962 6.047683 4.574832 5.275193 3.274491 4.828307 5.423586 3.356870 4.500476 5.137412 4.663623 2.278232 1.086252 4.094624 6.749948 6.994034 4.540961 6.029742 4.379318 5.736516 6.151517 7.825690 7.317571 7.762610 6.934436 6.509467 5.743472 5.387470 4.935325 5.169001 6.131735 4.391914 4.598628 5.663804 4.875643 2.787887 0.000000 0.4247412 0.3324627 0.2234384 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= 236 236 236 236 236 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 12242 LenP2D= 39396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.05D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 236 236 236 236 236 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -790.478265886580 -790.563521526362 -0.085255639781 -790.782425270766 -0.218903744405 -790.790982325744 -0.008557054978 -790.821257090081 -0.030274764336 -790.823069636100 -0.001812546019 -790.823179390025 -0.000109753925 -790.823193795935 -0.000014405910 -790.823384503956 -0.000190708020 -790.823386883344 -0.000002379388 -790.823386110890 0.000000772454 -790.823387542294 -0.000001431404 -790.823387571129 -0.000000028834 -790.823387571692 -0.000000000564 -790.823387571821 -0.000000000129 -790.823387571821 0.000000000000 -790.823387572 16 7.880608829944e+02 -4.806144572664e+03 1.733504964025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 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. 1.40702494e+00 -2.37377930e+00 9.38005891e-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 8 7 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 1 0.007493380 -0.006794089 0.034201159 0.016013829 -0.016948502 0.018287571 -0.025206946 -0.003452396 -0.015332647 0.025202502 -0.001039511 0.003882322 -0.010398481 -0.003837117 0.005353329 -0.001647875 -0.007317788 0.000660026 0.015962436 -0.000153626 0.006768636 -0.021202518 0.005398143 -0.014521915 -0.003755036 0.014306989 -0.003453054 -0.005606034 -0.022985882 -0.005458810 0.007227683 -0.081120293 -0.031067919 -0.003957135 0.010667088 -0.011499869 0.009051961 0.003994592 0.011016099 -0.004393822 0.009023786 -0.026200714 -0.005149623 0.007461734 -0.008806513 0.006604938 0.003738430 0.010724605 0.000816671 0.012933969 0.001657720 -0.002135074 0.026980046 0.005953254 -0.002614459 0.047205241 0.017324063 0.004826547 0.005861611 0.000599282 -0.007573206 -0.000851363 -0.003259001 0.000221129 -0.003699405 0.005202217 0.000318560 0.003045752 0.004629361 0.003126318 -0.008180841 -0.000912910 0.001486630 0.003044020 0.000248569 -0.003071315 -0.000911203 0.000923202 0.003888169 0.001592515 0.000466632 0.004193004 -0.001285461 0.001513902 -0.004793063 -0.000141029 -0.000740279 -0.002503688 -0.000156885 -0.003101770 -0.001493587 -0.004944690 0.000051144 0.007991326 0.001367883 -0.000107978 -0.004038005 0.003274096 -0.000557563 -0.001297223 0.000281870 -0.004808113 -0.002461150 -0.005879875 0.003879936 -0.003147341 -0.004192027 -0.005441691 0.003256268 -0.005166890 0.003329530 -0.001465750 -0.001616189 -0.003985123 -0.002073578 0.003708106 -0.004045182 0.003380463 0.002085209 0.004326635 0.000936184 0.005892212 0.000582216 -0.001238663 0.004613834 -0.000697139 -0.000774424 0.004197935 0.002416777 0.081120293 0.012209732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -790.852866719937 -790.853012239925 -0.000145519988 -790.853009821599 0.000002418325 -790.853102197047 -0.000092375448 -790.853103712431 -0.000001515383 -790.853102790645 0.000000921786 -790.853104265135 -0.000001474490 -790.853104287364 -0.000000022229 -790.853104287912 -0.000000000548 -790.853104287975 -0.000000000063 -790.853104288003 -0.000000000028 -790.853104288 11 7.866901330231e+02 -4.785855799244e+03 1.724457592896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 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 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 -18.924189 -14.262134 -10.094199 -10.094077 -10.086428 -10.080780 -10.057441 -10.047007 -10.045330 -10.037199 -10.030630 -10.030530 -10.029513 -10.029379 -10.022877 -10.022648 -10.022407 -10.002730 -10.001058 -1.108570 -1.058250 -0.903338 -0.877379 -0.838959 -0.827184 -0.821924 -0.814885 -0.795435 -0.776568 -0.761414 -0.746309 -0.706433 -0.670768 -0.663652 -0.650545 -0.637085 -0.616991 -0.602709 -0.596875 -0.588151 -0.574063 -0.568049 -0.558443 -0.540160 -0.532325 -0.525705 -0.516949 -0.509392 -0.500247 -0.498534 -0.496096 -0.491977 -0.489664 -0.486218 -0.484397 -0.476299 -0.463291 -0.461840 -0.456313 -0.444300 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1.943233 2.067965 1.871632 1.773351 1.878826 1.907933 1.804518 2.005288 1.996444 2.066666 1.817516 1.843042 2.254914 2.103861 2.401124 2.436940 2.499293 1.938406 2.489643 2.410847 2.354840 2.283693 2.826843 2.539088 2.393429 2.678678 2.706073 2.522499 2.680406 2.644112 2.899816 2.924293 2.892485 2.896258 2.890383 2.849395 2.934131 2.924426 2.975793 2.967138 2.933918 2.827002 2.897877 2.862903 2.837632 2.815122 2.735040 2.742859 2.766547 2.882777 2.733358 2.693116 2.682782 2.634973 2.695262 2.727899 2.701152 2.630062 2.680466 2.761165 2.731022 2.843901 2.776781 2.859691 2.814816 3.064299 2.847076 3.175192 2.932776 4.013651 5.407428 57.405764 57.403158 57.400543 57.397526 57.411931 57.402311 57.405742 57.401505 57.407586 57.399759 57.387960 57.399395 57.387580 57.390336 57.384286 57.387203 57.381546 80.067859 105.843691 7.866901330231D+02 PT5615.100S Wed May 3 00:23:49 2017 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 O N 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 H -0.195185 -0.070500 -0.015645 -0.629544 -0.458877 -0.602380 -0.591722 -0.806827 -0.553596 0.495904 0.366943 -0.368992 -0.385816 -0.434244 -0.244927 -0.243732 -0.220972 -0.266485 -0.208424 0.345784 0.294484 0.282481 0.263165 0.226935 0.298002 0.276935 0.257967 0.260019 0.274237 0.286983 0.244228 0.251611 0.279109 0.247847 0.252556 0.254959 0.245252 0.274146 0.255418 0.257553 0.262373 0.272837 0.270142 1.00000 -10.08078 -10.05744 -10.04701 -10.04533 -10.03720 -10.03063 -10.03053 -10.02951 -10.02938 -10.02288 -10.02265 -10.02241 -10.00273 -10.00106 -1.10857 -1.05825 -0.90334 -0.87738 -0.83896 -0.82718 -0.82192 -0.81489 -0.79544 -0.77657 -0.76141 -0.74631 -0.70643 -0.67077 -0.66365 -0.65054 -0.63709 -0.61699 -0.60271 -0.59687 -0.58815 -0.57406 -0.56805 -0.55844 -0.54016 -0.53233 -0.52570 -0.51695 -0.50939 -0.50025 -0.49853 -0.49610 -0.49198 -0.48966 -0.48622 -0.48440 -0.47630 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13239 0.85929 0.95349 0.90581 1.20443 1.04524 1.16885 0.43326 0.21654 0.35697 1.15955 0.83073 0.83176 0.80491 0.99217 0.97925 0.98504 0.21093 0.15686 0.16246 1.17447 0.81390 0.73364 0.59983 0.74602 0.93819 0.86440 -0.03531 0.15065 -0.00256 1.17439 0.81395 0.73287 0.72725 0.77869 0.90098 0.93200 0.13478 0.08837 0.29227 1.17426 0.81417 0.72057 0.66621 0.83866 0.91273 0.91762 0.05556 0.17917 0.16758 1.17428 0.81420 0.73741 0.71933 0.97722 0.98360 0.71580 0.21993 0.22152 0.04320 1.17427 0.81419 0.73630 0.71796 0.97529 0.72260 0.98027 0.21312 0.04740 0.20299 1.17418 0.81432 0.72011 0.73098 0.93938 0.93584 0.85634 0.23845 0.22778 0.11513 1.17422 0.81420 0.72002 0.68294 0.88316 0.86054 0.94499 0.13555 0.08633 0.23864 1.17433 0.81403 0.74849 0.38501 0.84601 0.86963 0.88925 0.09062 -0.17371 -0.13501 1.17444 0.81405 0.76710 0.34134 0.84238 0.90878 0.77150 0.16368 -0.14152 -0.02136 1.17440 0.81400 0.75381 0.56044 0.80564 0.92589 0.87827 0.22164 0.04324 0.19141 1.17440 0.81402 0.75373 0.55893 0.80973 0.93397 0.86454 0.19988 0.11100 0.16063 1.17434 0.81421 0.74806 0.54799 0.83767 0.88164 0.91577 0.23339 0.04056 0.22869 1.17442 0.81411 0.75743 0.54052 0.79970 0.92449 0.87917 0.17456 0.04928 0.11323 1.17442 0.81412 0.75751 0.53880 0.80755 0.91314 0.88224 0.19262 -0.00434 0.15462 1.17445 0.81413 0.76007 0.54940 0.78469 0.95431 0.85421 0.14436 0.13640 0.04747 1.17438 0.81425 0.75637 0.48358 0.81913 0.93453 0.87057 0.19247 0.13817 0.06184 1.17448 0.81416 0.77360 0.46340 0.88000 0.71325 0.94362 0.21221 0.05109 0.14339 0.51287 0.16382 0.51324 0.21605 0.51196 0.21166 0.51518 0.23009 0.51300 0.26330 0.50610 0.19468 0.51028 0.21767 0.51009 0.23610 0.50787 0.23296 0.50884 0.22171 0.50968 0.21280 0.50910 0.24802 0.51178 0.25794 0.50518 0.22304 0.51139 0.24150 0.50662 0.23748 0.51605 0.24138 0.51536 0.24863 0.50987 0.22007 0.51290 0.23688 0.51283 0.23457 0.51251 0.23016 0.50817 0.22381 0.50873 0.22444 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 O N 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 H -0.276259 -0.113646 0.016768 -0.575549 -0.446532 -0.606481 -0.584402 -0.752513 -0.540588 0.491357 0.379596 -0.368736 -0.380846 -0.422317 -0.226901 -0.230679 -0.219490 -0.245284 -0.169180 0.323312 0.270711 0.276384 0.254731 0.223696 0.299218 0.272058 0.253811 0.259173 0.269447 0.277519 0.242886 0.230289 0.271783 0.247113 0.255902 0.242571 0.236008 0.270062 0.250224 0.252606 0.257327 0.268027 0.266828 1.00000 1.16859581e+00 -2.36239374e+00 2.86512467e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9703 -6.0046 0.0728 6.6995 -93.0902 -70.6858 -100.8417 -3.4841 10.6266 -0.9502 -4.8843 17.5201 -12.6358 -3.4841 10.6266 -0.9502 -4.3744 7.4831 3.8746 20.2913 -3.4713 8.2279 2.4584 2.1920 8.9914 9.0695 -3456.5952 -2219.2177 -723.7480 -16.4899 50.6721 -51.0773 -23.0448 -83.5284 -18.0011 -872.0587 -646.2011 -518.9173 0.4880 -4.1216 -13.7375 0 -790.8531043 6.627E-9 3.413E-5 -3.6313321,13.0257545,-9.3944225,-2.5903146,7.9005873,-0.7064822 C01 [X(C17H24N1O1)] 1.129843 -2.1577982 0.0254176 @ -0.000041561 -0.000064047 -0.000037316 0.000036311 0.000079900 -0.000068911 0.000061839 0.000010894 0.000081599 -0.000009033 -0.000050216 0.000070416 0.000004247 -0.000049949 0.000083883 -0.000034806 -0.000037805 0.000080747 0.000053183 -0.000051465 0.000019490 -0.000061481 0.000005861 -0.000093347 -0.000003946 -0.000033706 -0.000068689 -0.000057563 0.000026399 -0.000099295 0.000049567 0.000050783 0.000063872 0.000014410 0.000000459 0.000027585 0.000035361 0.000031030 0.000028101 -0.000017063 0.000020159 0.000025528 0.000012864 -0.000008527 0.000030366 -0.000000539 -0.000002118 0.000013571 -0.000007181 -0.000002698 0.000001792 -0.000023358 -0.000077035 -0.000009967 0.000002214 0.000114684 -0.000015834 -0.000036479 -0.000014303 -0.000021389 0.000001422 0.000034686 0.000013843 0.000004706 0.000004996 -0.000027891 0.000009216 -0.000017170 -0.000016070 0.000004870 0.000039942 -0.000029124 0.000020596 0.000006087 -0.000012544 -0.000015929 0.000006919 -0.000036314 -0.000009520 0.000000412 -0.000011356 -0.000017124 0.000009166 -0.000016368 0.000001530 0.000001142 -0.000028030 -0.000015135 -0.000006219 -0.000002193 0.000018755 0.000016164 0.000006377 0.000006513 -0.000039621 0.000012049 0.000018493 0.000035088 0.000003917 0.000015129 -0.000001041 -0.000003721 -0.000015963 0.000029703 -0.000014725 -0.000014903 -0.000015705 0.000009867 -0.000011395 0.000003540 -0.000004113 0.000018917 -0.000010379 0.000005249 0.000000421 -0.000002959 0.000009876 -0.000003579 -0.000004781 0.000000185 -0.000002781 -0.000009681 0.000004394 0.000000148 -0.000000993 0.000015201 0.000008631 -0.000027596 0.000009293 234.18799999999987 AuxInfo=1/0/N:8,6,7,17,15,16,18,12,13,14,5,9,19,4,3,10,11,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.3,17.3,18.4/rA:43ON4CCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s2;s3;s5;s4;s1s9;s10;s10;s11;s12;s13;s15s16;s14;s1s18;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000032976 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H24NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 1 1 AuxInfo=1/0/N:8,6,7,17,15,16,18,12,13,14,5,9,19,4,3,10,11,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.3,17.3,18.4/rA:43ON4CCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s2;s3;s5;s4;s1s9;s10;s10;s11;s12;s13;s15s16;s14;s1s18;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23830.inp" -scrdir="/scratch/" chk=000032976-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000032976 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 16 14 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 1 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 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 1.0078250 0 2 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 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 (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| 0.000289 0.000085 0.079932 0.026306 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.600849e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1483.8549639428 238 552 238 70 70 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 43 43 43 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 0 234.18799999999987 AuxInfo=1/0/N:8,6,7,17,15,16,18,12,13,14,5,9,19,4,3,10,11,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.3,17.3,18.4/rA:43ON4CCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s2;s3;s5;s4;s1s9;s10;s10;s11;s12;s13;s15s16;s14;s1s18;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.344709 0.000000 3.286684 1.583008 0.000000 5.124433 1.583625 2.605073 0.000000 2.913793 2.595766 1.548357 3.979149 0.000000 4.170358 1.526308 2.554154 2.517045 2.943440 0.000000 5.585819 1.523460 2.568740 2.501610 3.200640 2.478682 0.000000 4.332977 2.584465 1.539308 3.136229 2.556077 3.921616 3.003662 0.000000 2.481855 3.984037 2.578259 5.157669 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3.109529 3.284806 4.500810 3.792715 2.573697 4.767859 4.449167 5.089053 3.927882 2.852901 2.393875 0.000000 5.033851 2.798332 2.229362 2.762977 3.540060 4.257999 3.203654 1.102531 4.125629 3.485033 4.466950 3.321367 4.887263 4.981530 4.634441 5.860542 5.758255 5.797766 5.801207 2.610253 2.026432 3.669222 4.390322 3.818635 4.509745 4.799061 4.863659 4.100667 3.743085 2.660718 1.792512 0.000000 4.064665 3.510683 2.150990 4.007140 2.836519 4.696062 4.069902 1.102988 2.769609 4.431525 3.115925 4.000528 5.766976 3.521735 5.072372 6.558132 6.264012 4.606058 4.842501 2.434509 3.591538 5.012264 3.826980 3.236634 4.730625 4.999379 5.577443 5.124272 4.190619 3.784284 1.777757 1.762453 0.000000 3.385500 4.404302 2.913694 5.475201 2.213962 5.072085 4.882573 2.837709 1.103759 5.859066 2.129606 5.586069 6.966584 2.846211 6.469063 7.695461 7.472862 4.192032 4.396875 3.260031 5.395680 6.395605 3.079259 2.497982 5.015391 4.933963 6.138072 5.943646 4.493151 4.961089 2.938579 3.870847 2.289854 0.000000 2.915013 4.742332 3.505134 6.051695 2.157354 4.878468 5.277195 4.090468 1.108174 6.351150 2.151349 6.294794 7.192017 3.236591 7.055557 7.869601 7.804286 4.275747 4.102699 3.766282 6.269673 6.854047 2.402799 2.463830 4.722004 4.465528 5.968028 6.198512 4.689500 5.689700 4.184691 5.159754 3.813790 1.766348 0.000000 4.501870 3.527597 3.110382 2.772671 4.516907 4.458772 4.682772 3.059268 4.901266 2.190329 4.443988 1.097031 3.446138 4.627576 2.168153 3.922009 3.435297 4.804775 4.721132 2.468800 2.550934 3.776858 4.966840 5.282908 4.173252 5.340078 4.931419 5.314454 5.395087 4.536073 4.112065 2.524019 3.163350 5.000033 5.979735 0.000000 5.868616 3.581371 4.679219 2.755050 5.688333 3.142592 4.581548 5.672103 6.840806 2.187759 6.647208 3.445232 1.097343 7.446199 3.921400 2.170255 3.436475 7.271728 6.331208 4.313234 3.721641 2.463149 5.375888 6.289299 2.999845 4.151172 2.546769 4.308750 5.399890 5.128225 6.372437 5.409024 6.382416 7.473816 7.569380 4.360634 0.000000 3.337005 6.133187 4.590160 6.713427 4.408858 6.684876 7.072960 4.507023 3.086993 6.466616 2.208820 5.625217 7.472375 1.088810 5.934645 7.710908 7.007023 2.273196 3.329447 4.194953 6.629679 7.786496 4.931046 5.135900 6.194475 6.844721 7.710745 8.085745 6.968824 7.105835 5.101977 5.139475 3.533945 2.873070 3.626059 5.043308 8.279041 0.000000 5.010227 5.534837 5.121202 4.723858 6.255483 5.970226 6.896747 5.370656 6.341239 3.449574 5.341663 2.174163 3.919006 5.103937 1.094542 3.440472 2.179279 4.572510 4.517517 4.141787 4.812103 5.549345 6.427774 7.219909 5.296251 6.897560 6.342663 7.404222 7.578993 6.920859 6.466530 4.982266 5.209504 6.607675 7.313049 2.489686 5.015676 5.625464 0.000000 6.271466 5.574454 6.203134 4.716194 7.152066 5.073909 6.833402 7.186304 7.939053 3.450043 7.279746 3.920014 2.175078 7.750286 3.440543 1.094607 2.179517 7.119714 6.183507 5.448416 5.521897 4.758462 6.756204 7.990650 4.442207 6.035292 4.745025 6.725640 7.588235 7.324934 8.093726 6.904427 7.604705 8.633181 8.665456 5.016233 2.493354 8.643474 4.346199 0.000000 5.885016 6.328846 6.380310 5.448530 7.388387 6.218657 7.752226 7.076427 7.730937 3.937604 6.720666 3.439641 3.439368 6.734683 2.179513 2.179304 1.094818 5.886933 5.323514 5.385043 5.937177 5.924509 7.202773 8.379147 5.410466 7.186141 6.279816 7.967592 8.475531 8.036996 8.138406 6.750123 7.149691 8.275748 8.555886 4.336969 4.338648 7.500868 2.511324 2.511144 0.000000 3.336204 7.002195 5.758845 7.272667 5.789403 7.160409 8.302765 6.147765 4.809439 6.467923 3.339118 5.494873 7.060622 2.275809 5.145385 6.795219 5.866913 1.088004 2.206495 4.904287 7.451529 8.294029 5.876235 6.788284 6.317571 7.514089 8.039852 9.137222 8.387080 8.524176 7.022008 6.557404 5.397398 5.116263 5.284581 5.341084 7.973037 2.747828 4.674093 7.540221 5.993935 0.000000 2.123306 5.803047 5.017251 6.176584 4.953326 5.403322 7.221963 6.047684 4.574831 5.275193 3.274491 4.828307 5.423586 3.356871 4.500476 5.137413 4.663623 2.278231 1.086252 4.094624 6.749949 6.994035 4.540962 6.029742 4.379319 5.736517 6.151517 7.825691 7.317571 7.762611 6.934436 6.509468 5.743473 5.387470 4.935325 5.169001 6.131735 4.391914 4.598629 5.663805 4.875643 2.787887 0.000000 C17H24NO(1+) 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 0 234.18799999999987 AuxInfo=1/0/N:8,6,7,17,15,16,18,12,13,14,5,9,19,4,3,10,11,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.3,17.3,18.4/rA:43ON4CCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s2;s3;s5;s4;s1s9;s10;s10;s11;s12;s13;s15s16;s14;s1s18;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4247411 0.3324627 0.2234384 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= 13203 NPrTT= 66174 LenC2= 12242 LenP2D= 39396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.05D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 236 236 236 236 236 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -790.526949500055 -790.587617577768 -0.060668077713 -790.804943585320 -0.217326007551 -790.818790130634 -0.013846545314 -790.849667703472 -0.030877572839 -790.852768253497 -0.003100550025 -790.852950118650 -0.000181865153 -790.852975180601 -0.000025061951 -790.853006568940 -0.000031388338 -790.853008503520 -0.000001934580 -790.853007780686 0.000000722833 -790.853009122001 -0.000001341315 -790.853009163437 -0.000000041436 -790.853009164033 -0.000000000596 -790.853009164187 -0.000000000154 -790.853009164176 0.000000000011 -790.853009164 16 7.866906822194e+02 -4.785856754024e+03 1.724458098697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191824 IEndB= 191824 NGot= 402653184 MDV= 402534883 LenX= 402534883 LenY= 402477798 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652512 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= 850000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 3.47D+02 9.60D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 7.80D+01 1.79D+00. 129 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 3.37D-01 5.37D-02. 129 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 4.99D-05 5.75D-04. 61 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 5.28D-09 5.22D-06. 3 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.92D-13 7.58D-08. 1 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 2.48D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 581 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.843 -7.097 216.898 -29.345 -1.788 150.590 263.167 -9.940 392.378 -85.135 -8.197 298.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6132.100S Wed May 3 00:49:47 2017 -18.92419 -14.26212 -10.09419 -10.09407 -10.08643 -10.08077 -10.05743 -10.04700 -10.04532 -10.03719 -10.03062 -10.03052 -10.02951 -10.02937 -10.02287 -10.02264 -10.02240 -10.00272 -10.00105 -1.10857 -1.05824 -0.90333 -0.87737 -0.83896 -0.82718 -0.82192 -0.81488 -0.79543 -0.77657 -0.76141 -0.74631 -0.70643 -0.67076 -0.66365 -0.65054 -0.63708 -0.61699 -0.60270 -0.59687 -0.58815 -0.57406 -0.56805 -0.55844 -0.54016 -0.53232 -0.52570 -0.51695 -0.50939 -0.50025 -0.49853 -0.49610 -0.49198 -0.48966 -0.48622 -0.48439 -0.47630 -0.46329 -0.46184 -0.45631 -0.44430 -0.44046 -0.43184 -0.42988 -0.42363 -0.41837 -0.41207 -0.34865 -0.34635 -0.34341 -0.29813 -0.17630 -0.15813 -0.13097 -0.10264 -0.08179 -0.07345 -0.07104 -0.06927 -0.06501 -0.05122 -0.04751 -0.03631 -0.02701 -0.02501 -0.02273 -0.00795 -0.00610 0.00195 0.00515 0.00619 0.01646 0.01993 0.02448 0.02575 0.03055 0.03457 0.03806 0.04133 0.04772 0.05202 0.05590 0.06280 0.06769 0.07094 0.07769 0.08113 0.09035 0.09505 0.10539 0.11018 0.12108 0.12858 0.13281 0.13918 0.14859 0.15149 0.15691 0.15896 0.17056 0.17531 0.18158 0.18600 0.19343 0.19595 0.19995 0.20830 0.21210 0.21610 0.22478 0.23039 0.24090 0.24921 0.25352 0.25532 0.26045 0.26616 0.26762 0.27760 0.27957 0.28653 0.29017 0.29538 0.30014 0.30887 0.31465 0.32681 0.32800 0.33333 0.33936 0.34114 0.35374 0.36081 0.37157 0.39251 0.40249 0.40412 0.41564 0.42950 0.44126 0.46945 0.48637 0.49741 0.50323 0.50818 0.51572 0.52613 0.54415 0.55983 0.56854 0.58732 0.60723 0.63914 0.65818 0.68735 0.70444 0.71064 0.73914 0.75016 0.77685 0.78021 0.79737 0.80314 0.80682 0.82116 0.83028 0.83709 0.86072 0.87296 0.89242 0.90417 0.90803 0.91815 0.94727 0.96551 0.97212 0.98885 0.99553 1.01089 1.01537 1.03178 1.04181 1.05125 1.06053 1.07793 1.08807 1.10348 1.12545 1.15515 1.16421 1.19723 1.22247 1.24787 1.25816 1.27333 1.29228 1.34612 1.38804 1.47849 1.64523 22.21093 22.26913 22.34069 22.35522 22.41311 22.43055 22.43598 22.44462 22.48669 22.49114 22.51702 22.52076 22.54213 22.55774 22.56624 22.62515 22.65887 31.32659 41.42021 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 O N 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 H -0.276330 -0.113584 0.017417 -0.575632 -0.447061 -0.606391 -0.584528 -0.752684 -0.540393 0.491231 0.379573 -0.368648 -0.380752 -0.422340 -0.226976 -0.230653 -0.219500 -0.245237 -0.169012 0.323134 0.270697 0.276416 0.254782 0.223790 0.299149 0.272022 0.253838 0.259188 0.269469 0.277557 0.242922 0.230288 0.271790 0.247068 0.255870 0.242558 0.235998 0.270059 0.250265 0.252605 0.257325 0.267983 0.266734 1.00000 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 O N C C C C C C C C C C C C C C C C C -0.276330 -0.113584 0.340550 -0.028520 0.031511 0.218618 0.221686 -0.007685 -0.037455 0.491231 0.379573 -0.126091 -0.144754 -0.152281 0.023289 0.021952 0.037824 0.022746 0.097722 1.00000 1.04998829e+00 2.19756983e+00 3.33295702e-02 1.63843224e+02 -7.09749956e+00 2.16897798e+02 -2.93446056e+01 -1.78808992e+00 1.50589568e+02 -15.9274 -11.1891 -0.0008 0.0004 0.0007 6.2382 12.2451 20.3370 37.3910 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.3287 20.3260 37.2000 40.0235 69.8704 83.3110 109.3938 160.4157 179.3767 217.8868 226.9199 241.9054 261.2310 270.8741 281.9118 311.6441 326.1621 334.7946 379.2795 397.2349 403.3605 430.3630 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