Gaussian 09 GINC-KIMIK2073 CBGUSER 000214438 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.2267999999998 0 1 AuxInfo=1/0/N:10,11,23,22,20,21,18,19,16,17,14,15,5,4,6,13,12,7,9,8,2,3,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:45ONN2CCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s1s3s5;s1;s3s8;s6;s6;s8;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s5;s5;s6;s2;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15215.inp" -scrdir="/scratch/" chk=000214438.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000214438 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 4 4 5 5 5 6 6 6 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 7 8 4 6 29 7 9 5 24 25 7 26 27 10 11 28 9 12 13 30 31 32 33 34 35 14 15 16 17 18 36 19 37 20 38 21 39 22 40 22 41 23 42 23 43 44 45 1.4149 1.4076 1.4915 1.4955 1.0248 1.3249 1.4202 1.5431 1.1128 1.1124 1.4768 1.1138 1.1158 1.535 1.5381 1.1226 1.3869 1.4522 1.4619 1.0945 1.0947 1.0984 1.0948 1.0955 1.0946 1.406 1.4063 1.4054 1.4056 1.3963 1.0911 1.3962 1.0906 1.3967 1.0911 1.3965 1.0898 1.399 1.0893 1.3989 1.0891 1.3987 1.0888 1.3989 1.0887 1.0888 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 6 7 2 2 2 5 5 24 4 4 4 7 7 26 2 2 2 10 10 11 1 1 3 1 1 9 3 3 8 6 6 6 30 30 31 6 6 6 33 33 34 8 8 14 9 9 16 12 12 18 12 12 19 13 13 20 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 22 22 22 23 23 23 8 6 29 29 9 5 24 25 24 25 25 7 26 27 26 27 27 10 11 28 11 28 28 3 5 5 9 12 12 8 13 13 30 31 32 31 32 32 33 34 35 34 35 35 14 15 15 16 17 17 18 36 36 19 37 37 20 38 38 21 39 39 22 40 40 22 41 41 23 42 42 23 43 43 19 44 44 21 45 45 105.0023 113.7033 109.966 110.5096 106.6417 107.4971 113.6072 109.7104 109.8159 109.5326 106.6467 111.0722 110.4576 109.7337 109.626 110.592 105.2043 107.6087 113.5607 107.2089 110.617 108.871 108.8333 111.9222 115.0917 132.9856 107.9696 115.3034 136.7194 108.4575 121.1123 130.425 111.0317 112.317 110.769 107.5926 107.7052 107.2143 111.8263 111.0437 112.0691 107.1122 107.5196 106.9955 120.0198 120.0688 119.9098 120.0364 120.153 119.8083 119.7647 120.0389 120.1961 119.8658 119.6054 120.5284 119.8914 119.6242 120.482 119.8823 120.0395 120.0764 120.2716 119.7519 119.9763 120.1712 119.8265 120.0023 120.231 119.7814 119.9873 120.2422 119.7857 119.9717 120.0141 119.9897 119.996 119.9398 120.033 120.0267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 6 6 6 29 29 29 4 4 4 29 29 29 9 9 7 7 2 2 2 24 24 24 25 25 25 4 4 26 26 27 27 2 2 2 11 11 11 28 28 28 2 2 2 10 10 10 28 28 28 1 1 12 12 1 1 9 9 3 3 8 8 8 8 15 15 8 8 14 14 9 9 17 17 9 9 16 16 12 12 36 36 12 12 37 37 13 13 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 8 8 4 4 4 4 4 4 6 6 6 6 6 6 7 7 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 3 5 9 12 5 24 25 5 24 25 10 11 28 10 11 28 1 5 8 13 7 26 27 7 26 27 7 26 27 1 3 1 3 1 3 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 13 3 13 14 15 14 15 16 17 16 17 18 36 18 36 19 37 19 37 20 38 20 38 21 39 21 39 22 40 22 40 22 41 22 41 23 42 23 42 23 43 23 43 19 44 19 44 18 44 18 44 21 45 21 45 20 45 20 45 -0.2091 179.5716 0.6441 -178.5224 160.2075 -78.0784 41.1742 -75.278 46.4361 165.6887 -173.5607 63.6583 -56.5895 62.2178 -60.5632 179.189 -0.2996 179.9719 0.7077 -178.55 -178.9323 59.2029 -56.3405 57.018 -64.8468 179.6098 -59.785 178.3502 62.8067 131.7222 -48.556 -105.9295 73.7923 9.6282 -170.65 171.1535 -68.3248 51.5306 -64.2724 56.2493 176.1047 55.2715 175.7933 -64.3514 -62.5134 177.9022 58.3032 176.3778 56.7934 -62.8057 56.8111 -62.7733 177.6277 -0.8433 178.3218 178.0575 -2.7773 148.4005 -31.1376 -30.443 150.0188 -37.7347 141.7069 143.1903 -37.3681 179.8623 -0.3632 -0.5988 179.1757 -179.9306 0.2875 0.5307 -179.2512 -179.7691 0.7977 0.7874 -178.6458 179.8115 -0.6736 -0.7456 178.7693 0.2617 -179.9176 -179.5125 0.3082 -0.1243 179.9215 179.6555 -0.2986 -0.2803 179.9115 179.148 -0.6602 0.1966 179.9569 -179.3181 0.4422 0.145 179.9968 -179.6753 0.1765 -0.2141 179.9341 179.74 -0.1118 -0.2705 -179.9955 179.5373 -0.1877 0.3126 -179.9625 -179.4473 0.2777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 270 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= 16653 NPrTT= 84804 LenC2= 13545 LenP2D= 41700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 9.21D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00025888 0.00000003 0.00000002 0.00000000 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 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 2.67521 2.70038 2.79277 2.81140 1.95023 2.50222 2.69842 2.92352 2.10432 2.09091 2.82452 2.09758 2.08583 2.91422 2.93818 2.09631 2.64581 2.77095 2.78786 2.08823 2.09417 2.08597 2.08927 2.09096 2.09391 2.69049 2.69106 2.68876 2.68829 2.66474 2.06870 2.66475 2.06863 2.66503 2.06809 2.66615 2.06900 2.67485 2.07059 2.67390 2.07064 2.67427 2.07109 2.67440 2.07110 2.07052 2.07086 1.83704 2.03417 1.94924 1.93386 1.86038 1.91049 2.00246 1.88383 1.89908 1.90498 1.86068 1.96390 1.90454 1.91219 1.90855 1.91484 1.85669 1.89646 1.99651 1.85243 1.93775 1.88934 1.88681 1.96142 2.05221 2.26955 1.86448 2.01349 2.40383 1.90077 2.07767 2.30357 1.93742 1.93280 1.92576 1.87869 1.89958 1.88811 1.94746 1.93535 1.92822 1.88098 1.88670 1.88290 2.11528 2.09409 2.07302 2.07338 2.13796 2.07090 2.10202 2.09031 2.09065 2.10363 2.07986 2.09969 2.10585 2.06733 2.10996 2.10379 2.09367 2.08542 2.10188 2.08595 2.09527 2.10034 2.08795 2.09489 2.09981 2.08907 2.09430 2.10148 2.08666 2.09498 2.08529 2.09882 2.09904 2.08422 2.10007 2.09885 -0.01425 3.12445 0.03027 -3.06481 2.87069 -1.27211 0.79920 -1.16541 0.97497 3.04629 -3.02188 1.08533 -0.99346 1.00683 -1.16915 3.03525 -0.00753 3.13741 0.02725 -3.06836 3.10148 0.97978 -1.04657 0.90069 -1.22102 3.03582 -1.12338 3.03810 1.01175 2.62418 -0.52091 -1.53958 1.59852 0.49054 -2.65455 3.07981 -1.11758 0.97243 -0.99312 1.09268 -3.10050 1.07530 -3.12209 -1.03208 -0.98614 -3.08317 1.11329 -3.14006 1.04609 -1.04063 1.07318 -1.02385 -3.11058 -0.03581 3.05169 3.04329 -0.15239 2.57762 -0.52056 -0.49777 2.68724 -0.42637 2.66778 2.77376 -0.41527 -3.11928 0.00041 -0.02059 3.09910 3.11697 -0.02221 0.01775 -3.12143 3.12190 -0.00950 0.02590 -3.10550 -3.11707 -0.00206 -0.02285 3.09216 0.00827 3.13624 -3.11141 0.01656 -0.00254 3.13833 3.13661 -0.00571 -0.01010 3.13567 3.12104 -0.01637 0.00403 3.13327 -3.11111 0.01813 0.00722 3.14007 -3.12068 0.01216 -0.01008 3.14027 3.13224 -0.00060 -0.00913 -3.14039 3.12827 -0.00299 0.01216 -3.13977 -3.11702 0.01424 0.00025 0.00008 -0.00012 0.00007 -0.00030 -0.00028 -0.00013 0.00012 -0.00018 0.00008 0.00012 0.00009 -0.00001 0.00006 -0.00007 0.00020 -0.00009 -0.00030 -0.00004 -0.00008 -0.00006 -0.00020 -0.00020 -0.00018 -0.00023 -0.00009 -0.00007 -0.00020 -0.00012 -0.00027 -0.00007 -0.00015 -0.00006 -0.00013 -0.00006 -0.00026 -0.00011 -0.00023 -0.00005 -0.00025 -0.00007 -0.00028 -0.00009 -0.00018 -0.00008 -0.00010 -0.00010 0.00000 -0.00015 0.00007 0.00012 0.00019 -0.00002 0.00007 -0.00001 -0.00005 0.00005 -0.00003 -0.00024 -0.00002 0.00019 0.00018 0.00003 -0.00012 0.00003 -0.00017 0.00009 0.00012 -0.00005 -0.00001 -0.00014 0.00023 -0.00009 -0.00006 0.00010 -0.00004 0.00001 -0.00011 0.00010 -0.00005 0.00005 -0.00003 -0.00001 0.00008 -0.00005 -0.00014 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.67521 2.70037 2.79276 2.81139 1.95022 2.50224 2.69841 2.92353 2.10432 2.09092 2.82452 2.09759 2.08583 2.91422 2.93818 2.09631 2.64583 2.77095 2.78786 2.08823 2.09417 2.08597 2.08927 2.09096 2.09391 2.69050 2.69108 2.68878 2.68830 2.66476 2.06870 2.66478 2.06863 2.66506 2.06809 2.66618 2.06901 2.67486 2.07059 2.67392 2.07064 2.67429 2.07109 2.67441 2.07110 2.07052 2.07086 1.83704 2.03419 1.94926 1.93389 1.86037 1.91049 2.00247 1.88383 1.89908 1.90498 1.86068 1.96390 1.90453 1.91220 1.90854 1.91484 1.85669 1.89645 1.99651 1.85243 1.93774 1.88935 1.88681 1.96143 2.05220 2.26955 1.86449 2.01348 2.40382 1.90077 2.07767 2.30357 1.93742 1.93279 1.92577 1.87869 1.89959 1.88811 1.94746 1.93535 1.92822 1.88098 1.88670 1.88290 2.11528 2.09409 2.07302 2.07339 2.13795 2.07090 2.10202 2.09031 2.09065 2.10363 2.07986 2.09969 2.10585 2.06733 2.10996 2.10379 2.09366 2.08543 2.10188 2.08596 2.09527 2.10034 2.08795 2.09489 2.09981 2.08907 2.09430 2.10148 2.08666 2.09498 2.08529 2.09882 2.09904 2.08422 2.10007 2.09885 -0.01425 3.12445 0.03027 -3.06481 2.87073 -1.27207 0.79924 -1.16529 0.97509 3.04641 -3.02185 1.08537 -0.99342 1.00678 -1.16918 3.03521 -0.00754 3.13741 0.02725 -3.06838 3.10149 0.97980 -1.04655 0.90070 -1.22099 3.03584 -1.12337 3.03812 1.01177 2.62391 -0.52118 -1.53987 1.59822 0.49026 -2.65484 3.07984 -1.11755 0.97244 -0.99310 1.09270 -3.10049 1.07532 -3.12207 -1.03207 -0.98616 -3.08319 1.11327 -3.14006 1.04609 -1.04063 1.07317 -1.02386 -3.11059 -0.03581 3.05172 3.04328 -0.15237 2.57773 -0.52047 -0.49765 2.68733 -0.42657 2.66760 2.77353 -0.41549 -3.11929 0.00040 -0.02058 3.09912 3.11699 -0.02218 0.01774 -3.12143 3.12191 -0.00948 0.02590 -3.10549 -3.11709 -0.00207 -0.02285 3.09216 0.00826 3.13624 -3.11143 0.01655 -0.00253 3.13834 3.13661 -0.00571 -0.01010 3.13567 3.12104 -0.01638 0.00403 3.13327 -3.11111 0.01813 0.00722 3.14007 -3.12069 0.01216 -0.01008 3.14026 3.13224 -0.00060 -0.00913 -3.14038 3.12827 -0.00298 0.01215 -3.13978 -3.11703 0.01423 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000299 0.000096 0.001129 0.000259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.168787e-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 2 3 3 4 4 4 5 5 5 6 6 6 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 7 8 4 6 29 7 9 5 24 25 7 26 27 10 11 28 9 12 13 30 31 32 33 34 35 14 15 16 17 18 36 19 37 20 38 21 39 22 40 22 41 23 42 23 43 44 45 1.4157 1.429 1.4779 1.4877 1.032 1.3241 1.4279 1.5471 1.1136 1.1065 1.4947 1.11 1.1038 1.5421 1.5548 1.1093 1.4001 1.4663 1.4753 1.105 1.1082 1.1038 1.1056 1.1065 1.1081 1.4237 1.4241 1.4228 1.4226 1.4101 1.0947 1.4101 1.0947 1.4103 1.0944 1.4109 1.0949 1.4155 1.0957 1.415 1.0957 1.4152 1.096 1.4152 1.096 1.0957 1.0959 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 7 4 4 6 7 2 2 2 5 5 24 4 4 4 7 7 26 2 2 2 10 10 11 1 1 3 1 1 9 3 3 8 6 6 6 30 30 31 6 6 6 33 33 34 8 8 14 9 9 16 12 12 18 12 12 19 13 13 20 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 22 22 22 23 23 23 8 6 29 29 9 5 24 25 24 25 25 7 26 27 26 27 27 10 11 28 11 28 28 3 5 5 9 12 12 8 13 13 30 31 32 31 32 32 33 34 35 34 35 35 14 15 15 16 17 17 18 36 36 19 37 37 20 38 38 21 39 39 22 40 40 22 41 41 23 42 42 23 43 43 19 44 44 21 45 45 105.2549 116.5494 111.6831 110.8021 106.5918 109.463 114.7327 107.9357 108.8095 109.1473 106.6089 112.5232 109.1224 109.5606 109.352 109.7124 106.3802 108.6589 114.3919 106.1363 111.0249 108.2514 108.1062 112.3809 117.583 130.0358 106.8268 115.3644 137.7291 108.9061 119.0416 131.9849 111.0059 110.7412 110.338 107.6412 108.8379 108.181 111.5813 110.8872 110.4788 107.7724 108.0997 107.882 121.1966 119.9826 118.7752 118.7958 122.4961 118.6538 120.4367 119.7661 119.7854 120.5293 119.1671 120.3035 120.6565 118.449 120.8919 120.5384 119.9584 119.4859 120.4286 119.5164 120.0504 120.3407 119.6306 120.0286 120.3102 119.695 119.9944 120.4061 119.5567 120.0333 119.4782 120.2536 120.2663 119.417 120.3251 120.2552 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 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 8 8 7 7 6 6 6 29 29 29 4 4 4 29 29 29 9 9 7 7 2 2 2 24 24 24 25 25 25 4 4 26 26 27 27 2 2 2 11 11 11 28 28 28 2 2 2 10 10 10 28 28 28 1 1 12 12 1 1 9 9 3 3 8 8 8 8 15 15 8 8 14 14 9 9 17 17 9 9 16 16 12 12 36 36 12 12 37 37 13 13 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 8 8 4 4 4 4 4 4 6 6 6 6 6 6 7 7 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 3 5 9 12 5 24 25 5 24 25 10 11 28 10 11 28 1 5 8 13 7 26 27 7 26 27 7 26 27 1 3 1 3 1 3 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 13 3 13 14 15 14 15 16 17 16 17 18 36 18 36 19 37 19 37 20 38 20 38 21 39 21 39 22 40 22 40 22 41 22 41 23 42 23 42 23 43 23 43 19 44 19 44 18 44 18 44 21 45 21 45 20 45 20 -0.8167 179.0176 1.7344 -175.6009 164.4783 -72.8866 45.7909 -66.7731 55.8619 174.5395 -173.141 62.1847 -56.9211 57.6869 -66.9874 173.9067 -0.4317 179.7601 1.5611 -175.8043 177.702 56.1371 -59.9638 51.6055 -69.9594 173.9397 -64.365 174.0701 57.9692 150.3543 -29.8459 -88.2116 91.5883 28.1057 -152.0944 176.4599 -64.0326 55.7159 -56.9014 62.6061 -177.6454 61.6102 -178.8824 -59.1339 -56.5018 -176.6528 63.7866 -179.9123 59.9368 -59.6238 61.4886 -58.6624 -178.223 -2.0517 174.8492 174.3676 -8.7315 147.6866 -29.8257 -28.5201 153.9676 -24.4293 152.8527 158.9246 -23.7934 -178.7214 0.0235 -1.1797 177.5652 178.5892 -1.2723 1.0169 -178.8446 178.8718 -0.5441 1.484 -177.9318 -178.5951 -0.118 -1.3094 177.1677 0.4737 179.6935 -178.2709 0.9489 -0.1453 179.8132 179.7146 -0.3269 -0.579 179.6605 178.8225 -0.938 0.2307 179.5229 -178.2535 1.0387 0.4138 179.9125 -178.8018 0.6969 -0.5774 179.924 179.4642 -0.0344 -0.5232 -179.9309 179.2366 -0.171 0.6966 -179.8953 -178.5922 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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|-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 0 284.2267999999998 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0.52370 0.92668 0.90472 0.78828 0.07565 0.09613 0.18859 1.17439 0.81413 0.75507 0.52343 0.87691 0.89763 0.84572 0.15442 0.11641 0.09060 0.51329 0.26072 0.51297 0.26874 0.50612 0.26728 0.50128 0.24209 0.51289 0.28021 0.51055 0.25220 0.51480 0.27458 0.51483 0.28177 0.51129 0.24694 0.51670 0.24811 0.51371 0.26870 0.51425 0.27868 0.51644 0.21584 0.51593 0.22552 0.51515 0.22355 0.51810 0.21637 0.51894 0.24642 0.51904 0.24858 0.51943 0.25008 0.51955 0.24783 0.51910 0.24729 0.51962 0.24814 0.0275 -0.0658 -0.3390 0.3464 -116.0872 -130.8762 -134.0004 4.2036 -2.3584 -6.2100 10.9007 -3.8883 -7.0124 4.2036 -2.3584 -6.2100 59.4619 -26.4048 31.2980 66.4433 -41.0167 -2.5064 -0.4953 -18.8708 0.8095 0.8322 -10439.4385 -3588.4271 -519.6349 -61.4711 -25.9912 -305.5453 -105.5067 -16.4340 62.5916 -2334.3509 -1863.2027 -742.0257 16.9300 -32.9708 -115.1818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:10,11,23,22,20,21,18,19,16,17,14,15,5,4,6,13,12,7,9,8,2,3,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:45ONN2CCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s1s3s5;s1;s3s8;s6;s6;s8;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s5;s5;s6;s2;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.919761 0.000000 2.277024 4.461478 0.000000 3.775749 1.477872 3.032283 0.000000 2.489506 2.470045 2.556077 1.547062 0.000000 6.187656 1.487731 5.493606 2.522486 3.834894 0.000000 1.415658 3.809878 1.324115 2.529619 1.494673 5.034788 0.000000 1.428978 6.045743 2.301064 4.739792 3.671078 7.225398 2.260661 0.000000 2.271695 5.806199 1.427941 4.379805 3.683554 6.852344 2.207286 1.400102 0.000000 7.291334 2.461622 6.859807 3.833607 4.887435 1.542140 6.247515 8.454054 8.211343 0.000000 6.887151 2.557607 5.687755 3.129244 4.609191 1.554819 5.573195 7.723099 7.079783 2.552676 0.000000 2.446888 7.338590 3.760229 6.102846 4.916450 8.551781 3.623862 1.466324 2.673710 9.713197 9.139590 0.000000 3.728888 6.913549 2.502141 5.452760 5.008946 7.809660 3.591660 2.626807 1.475270 9.249884 7.800288 3.477358 0.000000 3.706469 8.515277 4.581396 7.234806 6.086670 9.733286 4.721109 2.517911 3.294096 10.935848 10.191361 1.423744 3.585050 0.000000 2.865306 7.632141 4.713708 6.542853 5.277407 8.844165 4.241487 2.503007 3.850433 9.878851 9.637641 1.424050 4.779110 2.450902 0.000000 4.704168 6.987916 2.902241 5.578954 5.418861 7.758345 4.191742 3.827829 2.494607 9.224803 7.472844 4.806846 1.422832 4.832381 6.132654 0.000000 4.528514 8.135583 3.776873 6.663742 6.169282 8.997100 4.708315 3.213301 2.540702 10.446124 9.034869 3.530035 1.422580 3.314734 4.746619 2.447316 0.000000 4.852079 9.749647 5.965993 8.516819 7.299364 10.990250 6.002081 3.807448 4.688712 12.141977 11.524670 2.459588 4.907098 1.410119 2.823890 6.143587 4.397405 0.000000 4.246150 8.990384 6.068400 7.939003 6.641077 10.213232 5.633684 3.798409 5.094860 11.201629 11.039413 2.460997 5.835781 2.825997 1.410126 7.209658 5.556270 2.444760 0.000000 6.053111 8.244538 4.294328 6.854050 6.803653 8.897069 5.590514 5.058914 3.796904 10.387923 8.458045 5.848177 2.461625 5.631529 7.191053 1.410275 2.824465 6.807470 8.142959 0.000000 5.917763 9.235144 4.926284 7.760436 7.413948 9.992902 5.986650 4.612166 3.826858 11.483595 9.862006 4.855595 2.460473 4.402086 6.054570 2.822072 1.410868 5.289347 6.726050 2.443960 0.000000 5.077475 9.969604 6.604557 8.833684 7.546302 11.214586 6.392454 4.314297 5.442438 12.271357 11.917425 2.848278 5.895167 2.452299 2.450793 7.221131 5.415251 1.415469 1.414968 7.982226 6.398703 0.000000 6.572543 9.293476 5.143411 7.853141 7.696031 9.958519 6.364097 5.384195 4.324502 11.467539 9.612929 5.875166 2.849995 5.457158 7.165072 2.450717 2.452466 6.442525 7.939475 1.415163 1.415230 7.627903 0.000000 4.110212 2.191160 2.737739 1.113556 2.178144 2.967735 2.711690 4.818769 4.159936 4.360764 3.002397 6.260229 5.020332 7.236797 6.920118 4.886500 6.321659 8.587965 8.323627 6.095653 7.294193 9.075595 7.207316 0.000000 3.917160 2.101308 3.207912 1.106464 2.177286 2.663407 2.813007 4.779207 4.416376 4.062332 3.305909 6.106758 5.408157 7.291773 6.469347 5.631973 6.481054 8.549296 7.861917 6.841989 7.553855 8.806588 7.722253 1.780066 0.000000 2.988219 2.681018 3.090404 2.179580 1.109994 4.149749 2.136743 4.148002 4.186690 5.002760 4.856428 5.316078 5.491931 6.373506 5.718868 5.788568 6.722759 7.560009 7.017597 7.175215 7.947023 7.849480 8.151198 2.570005 3.089070 0.000000 2.591690 2.715873 3.370590 2.180629 1.103774 4.023596 2.136657 3.951916 4.280476 4.877852 5.092123 4.996038 5.680228 6.292800 5.050967 6.272131 6.696644 7.382119 6.359309 7.656737 8.007191 7.419565 8.436205 3.090601 2.493464 1.772409 0.000000 6.135855 2.088369 5.531705 2.716687 4.017268 1.109320 5.078956 7.131276 6.797028 2.163409 2.172581 8.414735 7.729264 9.646092 8.624659 7.786672 8.803914 10.871707 9.979273 8.897154 9.796934 11.029324 9.849907 3.297852 2.390925 4.585574 4.047788 0.000000 5.231972 1.032017 4.763570 2.091937 2.753723 2.090202 4.120224 6.365624 6.123587 2.658925 2.845964 7.646040 7.233942 8.750882 7.995874 7.219692 8.527600 9.984873 9.331389 8.482740 9.618368 10.253563 9.608053 2.501987 2.979484 2.529908 3.125641 2.964348 0.000000 8.228355 3.432514 7.685928 4.687820 5.863390 2.195691 7.160828 9.344168 9.036604 1.105043 2.786716 10.620605 9.997167 11.847832 10.785898 9.915136 11.165154 13.066212 12.113997 11.007791 12.142949 13.196332 12.081428 5.132457 4.755439 6.051305 5.853857 2.522887 3.695534 0.000000 7.593646 2.755446 7.117941 4.180763 5.121420 2.194707 6.517486 8.764449 8.501512 1.108187 2.829924 10.032958 9.542299 11.197582 10.261219 9.433326 10.810616 12.414320 11.578447 10.601090 11.840813 12.596898 11.755592 4.566352 4.656741 4.997748 5.222524 3.094319 2.515364 1.786459 0.000000 7.133113 2.680106 7.049588 4.052917 4.845184 2.186314 6.259638 8.389024 8.327208 1.103848 3.513931 9.547695 9.475891 10.832658 9.557707 9.609196 10.616139 11.963633 10.825462 10.836719 11.736528 11.969129 11.847387 4.801284 4.224561 4.983647 4.591663 2.495966 2.950526 1.796477 1.791627 0.000000 6.405848 2.826718 4.947033 2.833610 4.347049 2.214580 5.048848 7.078219 6.299640 3.523188 1.105594 8.521501 6.888802 9.504428 9.127728 6.494860 8.103892 10.864297 10.537495 7.423451 8.862058 11.339057 8.568962 2.426403 2.899051 4.713130 4.973200 2.540186 3.218576 3.811687 3.841848 4.372074 0.000000 7.850543 3.503395 6.631068 4.113751 5.621018 2.206470 6.558352 8.660179 7.989639 2.812970 1.106487 10.071013 8.635117 11.135725 10.539903 8.271641 9.815511 12.466635 11.939061 9.167013 10.577480 12.841366 10.292636 4.020168 4.097268 5.928529 6.023203 2.511850 3.846815 2.592481 3.202334 3.814691 1.787025 0.000000 7.231028 2.865043 5.993861 3.553549 4.882334 2.202438 5.889361 8.076367 7.414257 2.804858 1.108051 9.499222 8.131995 10.487573 10.059208 7.701809 9.442458 11.831685 11.454499 8.682849 10.255197 12.280648 9.923367 3.277136 4.015756 4.882346 5.460686 3.099772 2.741325 3.125197 2.628954 3.826703 1.792009 1.790259 0.000000 4.045309 8.578230 4.381285 7.248109 6.212023 9.766539 4.788722 2.743640 3.058339 11.028523 10.063310 2.184715 3.006616 1.094707 3.445008 4.082131 2.780892 2.172662 3.920353 4.770735 3.722139 3.441452 4.625077 7.082029 7.363605 6.440993 6.599292 9.743305 8.760631 11.927236 11.237358 11.032103 9.312616 11.011428 10.300118 0.000000 2.552874 6.941689 4.612476 5.958775 4.713288 8.119594 3.903368 2.708724 4.038321 9.081097 9.033466 2.178460 5.159955 3.441104 1.094674 6.465789 5.297110 3.918525 2.178195 7.619033 6.657468 3.443877 7.709187 6.486538 5.829876 5.237103 4.302198 7.850800 7.365718 9.972378 9.515057 8.687862 8.606287 9.905076 9.503815 4.347971 0.000000 4.610709 6.222700 2.540410 4.889317 4.850614 6.985015 3.823548 4.032143 2.675321 8.420061 6.618883 5.206186 2.169260 5.398399 6.488436 1.094386 3.432595 6.766722 7.663029 2.184345 3.916177 7.790108 3.447510 4.076821 5.090434 5.113051 5.811559 7.131620 6.366338 9.118875 8.550394 8.867496 5.669430 7.453382 6.753445 4.695834 6.700734 0.000000 4.317596 8.353261 4.120408 6.905315 6.262988 9.264806 4.796094 2.964804 2.777689 10.667762 9.471725 2.907494 2.185876 2.723719 3.953712 3.443197 1.094870 3.656700 4.646069 3.918894 2.170239 4.526377 3.439693 6.733027 6.658992 6.869187 6.621706 9.000000 8.795501 11.408691 11.085237 10.727998 8.598339 10.257789 9.936386 2.526351 4.562131 4.339926 0.000000 5.808622 10.655082 6.710290 9.396271 8.207285 11.895689 6.874420 4.686048 5.387860 13.074564 12.349606 3.448502 5.370913 2.170588 3.919515 6.485704 4.734983 1.095709 3.439601 6.967355 5.380348 2.181154 6.481685 9.380907 9.458561 8.415290 8.364410 11.808144 10.850627 14.000673 13.311811 12.938482 11.649981 13.297645 12.617845 2.493795 5.014106 7.173671 4.102583 0.000000 4.894110 9.394689 6.871988 8.449723 7.146375 10.593696 6.296935 4.673217 6.007500 11.486659 11.534923 3.450412 6.823997 3.921715 2.171849 8.207446 6.549094 3.439617 1.095734 9.166087 7.719365 2.180490 8.957940 8.948119 8.330501 7.537255 6.708018 10.311974 9.764351 12.385647 11.899487 11.014348 11.103376 12.406896 11.984378 5.016010 2.504231 8.628980 5.602913 4.348212 0.000000 6.866949 8.535345 4.931023 7.223729 7.328478 9.090073 6.246836 5.982477 4.666632 10.563435 8.473042 6.850221 3.451145 6.638428 8.204541 2.172875 3.920416 7.819643 9.184376 1.095974 3.438977 9.021020 2.180496 6.346882 7.271709 7.625810 8.257620 9.162996 8.709374 11.133240 10.714240 11.109270 7.429023 9.132949 8.615312 5.736685 8.599363 2.515161 5.014767 7.938865 10.210957 0.000000 6.653197 10.178044 5.887615 8.700177 8.313408 10.925363 6.867527 5.301489 4.709467 12.414463 10.837748 5.295408 3.449395 4.707683 6.367397 3.917922 2.171921 5.341301 6.848088 3.439163 1.095981 6.396242 2.180981 8.293712 8.428275 8.882797 8.827015 10.666609 10.600687 13.060634 12.814303 12.627386 9.837806 11.525615 11.274748 4.136644 7.037027 5.011883 2.490464 5.313635 7.798906 4.347889 0.000000 6.141755 11.011037 7.699492 9.902130 8.595645 12.261478 7.473749 5.409953 6.525546 13.287435 12.994337 3.943949 6.912517 3.444862 3.443801 8.223594 6.334014 2.183304 2.182989 8.909340 7.205985 1.095673 8.461145 10.163715 9.867488 8.875822 8.423563 12.063495 11.288338 14.215314 13.614009 12.947575 12.426701 13.915564 13.358468 4.345354 4.349872 8.827215 5.424518 2.516215 2.515552 9.946788 7.082467 0.000000 7.667171 10.273774 6.208897 8.848664 8.757358 10.872666 7.446150 6.465502 5.420301 12.390946 10.435991 6.888545 3.945843 6.371285 8.161355 3.444392 3.445360 7.245886 8.858997 2.183942 2.183255 8.455224 1.095852 8.159237 8.698714 9.204514 9.511310 10.757334 10.584699 12.962581 12.675986 12.812790 9.368874 11.062316 10.736445 5.517621 8.738621 4.356043 4.343170 7.166906 9.874109 2.516363 2.515958 9.221473 0.000000 0.3307427 0.1216087 0.0912314 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= 259 259 259 259 259 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 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 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 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= 16653 NPrTT= 84804 LenC2= 13469 LenP2D= 41361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 9.58D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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. 1 Closed 1 0 1 -958.356160838801 -958.450453547653 -0.094292708852 -958.675722027996 -0.225268480342 -958.075723111576 0.599998916419 -958.681552891445 -0.605829779869 -958.747142116560 -0.065589225114 -958.747791356710 -0.000649240150 -958.747987445049 -0.000196088339 -958.747994960230 -0.000007515182 -958.747999351379 -0.000004391149 -958.748228511221 -0.000229159842 -958.748235776848 -0.000007265627 -958.748235541164 0.000000235684 -958.748235817929 -0.000000276765 -958.748235824611 -0.000000006682 -958.748235825335 -0.000000000724 -958.748235825459 -0.000000000124 -958.748235825467 -0.000000000008 -958.748235825 18 9.546069494899e+02 -5.720647225212e+03 2.061755086384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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. 1.07997604e-02 -2.58965034e-02 -1.33371622e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003547700 0.001441353 -0.001414878 0.007979180 -0.001844459 -0.018330639 -0.006848647 -0.004305063 0.003126408 -0.006682169 0.003055097 0.005280338 -0.006166522 0.002254060 0.004186495 -0.000928557 0.005945090 0.004499190 0.008925706 0.005098806 0.001017246 0.003806617 0.005291393 -0.002330467 -0.007192354 0.000264529 0.003438283 0.000004563 0.006412100 -0.004665820 0.001210948 -0.002062610 -0.005874171 -0.004410613 -0.008987119 0.001309316 -0.006305461 0.007689448 0.000652658 0.005544193 -0.005460851 0.003468266 -0.007498756 0.004177166 -0.002262211 -0.006759118 -0.002563535 0.005135194 0.002343180 0.003566271 -0.004758381 0.008915345 -0.003927593 0.003336605 -0.003406683 0.008379789 -0.003840984 -0.001096397 -0.008007272 0.005833239 0.006709684 0.002799818 -0.007299096 0.008509112 0.008298983 -0.002230822 0.007884653 -0.007841387 -0.001119466 0.001667509 0.000584531 -0.000180340 -0.002898819 0.001174715 0.004171829 -0.001373625 -0.002120945 -0.003260989 0.002799269 -0.008469122 -0.001352101 -0.001768691 -0.002468241 0.008220878 -0.003196046 -0.001280907 0.005737119 -0.005142441 -0.001851411 -0.005072728 -0.001376659 -0.005422841 0.006638986 0.002086192 0.003650157 0.000114957 0.006473771 -0.002416448 -0.002004040 -0.005003435 -0.000953369 -0.005525914 -0.002288238 -0.001383799 0.008334755 0.000379458 -0.001276853 0.001256535 -0.002353856 0.000174433 -0.000674013 -0.002176080 0.000823323 0.001273626 -0.000290725 0.002460586 -0.002086644 0.003971154 -0.000780105 0.001540686 -0.000957534 0.003832358 -0.001931226 0.000060451 -0.003927176 0.002681235 0.003280579 0.000471310 -0.003587947 0.003436274 0.003225315 -0.000692844 0.003681288 -0.003719524 -0.000758124 0.018330639 0.004644886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -958.756299547950 -958.756263274510 0.000036273440 -958.756356244590 -0.000092970080 -958.756360245162 -0.000004000572 -958.756359793198 0.000000451964 -958.756360313923 -0.000000520726 -958.756360322826 -0.000000008902 -958.756360323204 -0.000000000378 -958.756360323312 -0.000000000108 -958.756360323316 -0.000000000004 -958.756360323 10 9.538320993489e+02 -5.684407709583e+03 2.044074034518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831568 -14.002157 -13.975736 -9.989529 -9.967821 -9.942944 -9.931311 -9.926017 -9.920594 -9.920524 -9.913902 -9.912430 -9.912242 -9.911993 -9.911793 -9.911168 -9.905888 -9.905565 -9.904788 -9.904490 -9.900806 -9.879555 -9.879186 -1.030575 -0.849305 -0.820524 -0.787673 -0.775484 -0.738918 -0.707084 -0.689258 -0.680924 -0.674801 -0.672329 -0.639906 -0.612969 -0.586030 -0.574085 -0.556305 -0.545024 -0.539858 -0.523326 -0.518922 -0.504411 -0.481173 -0.462222 -0.436665 -0.429474 -0.428643 -0.415170 -0.413441 -0.404796 -0.397024 -0.395649 -0.388338 -0.381928 -0.378264 -0.375795 -0.371658 -0.368115 -0.353254 -0.346593 -0.336463 -0.334364 -0.330334 -0.328965 -0.317934 -0.312931 -0.307673 -0.305023 -0.303552 -0.297927 -0.294087 -0.288089 -0.282977 -0.257620 -0.234752 -0.232997 -0.228863 -0.223483 -0.188357 -0.165392 -0.078591 -0.044027 -0.038865 -0.032374 -0.022069 0.033840 0.068992 0.070053 0.090085 0.094503 0.099419 0.101871 0.107177 0.110863 0.113125 0.118714 0.123758 0.129391 0.133387 0.137167 0.138152 0.141407 0.142747 0.145479 0.155431 0.159649 0.162945 0.163370 0.169061 0.172960 0.174928 0.187337 0.188046 0.190389 0.200630 0.205053 0.206431 0.209673 0.212576 0.215895 0.220467 0.224250 0.229700 0.235154 0.244229 0.254654 0.268527 0.269441 0.273416 0.277260 0.280705 0.281743 0.285783 0.290257 0.293115 0.298613 0.303087 0.316666 0.325138 0.329760 0.331948 0.334238 0.334765 0.340712 0.344976 0.350808 0.354542 0.361035 0.364240 0.370048 0.372918 0.375681 0.378371 0.381872 0.385491 0.389451 0.395029 0.400225 0.404837 0.408563 0.414296 0.419301 0.421821 0.428203 0.429297 0.441503 0.444683 0.449347 0.452539 0.467313 0.475122 0.484293 0.490772 0.494284 0.502294 0.509557 0.519761 0.523047 0.546275 0.555118 0.567618 0.579956 0.602373 0.608951 0.611259 0.622939 0.630492 0.640673 0.644739 0.658617 0.674706 0.685065 0.695809 0.712005 0.716164 0.732313 0.746662 0.758250 0.779862 0.785185 0.817223 0.829572 0.845704 0.875397 0.887791 0.903212 0.909908 0.916319 0.923915 0.934172 0.942057 0.950737 0.960024 0.974458 0.984260 0.986723 0.994859 1.003552 1.013334 1.036654 1.045041 1.061380 1.062766 1.074804 1.080419 1.104173 1.109542 1.118687 1.128406 1.135587 1.143052 1.174199 1.178432 1.193267 1.204005 1.241528 1.252138 1.265485 1.289418 1.301148 1.321505 1.334780 1.337122 1.396980 1.462844 1.493604 1.497820 1.549726 1.757415 22.298753 22.421705 22.433225 22.485837 22.512752 22.546742 22.560217 22.577334 22.581166 22.602135 22.632571 22.647201 22.649166 22.658260 22.678094 22.689849 22.695415 22.754335 22.773299 22.783820 31.516098 31.553354 41.521276 29.114976 22.045593 22.048823 15.954828 15.953539 15.953050 15.953981 15.961143 15.953925 15.959106 15.955752 15.954783 15.954986 15.955895 15.955912 15.954741 15.955585 15.956039 15.954274 15.955758 15.954262 15.956607 15.956983 2.372623 2.193735 1.715871 1.514599 1.519591 1.596795 1.502855 1.650676 1.601477 1.572714 1.609743 1.743296 1.347657 1.649406 1.593649 1.438588 1.496567 1.532244 1.306084 1.676428 1.678137 1.111138 1.162098 1.277057 1.175176 1.378786 1.366093 1.323947 1.402112 1.324633 1.386263 1.212634 1.261622 1.207648 1.287610 1.257067 1.294197 1.201694 1.961499 1.009472 1.051259 1.203163 1.142742 1.351592 1.328122 1.399835 1.395947 1.370695 1.390794 1.273245 1.178160 1.671289 1.255598 1.767117 1.239553 1.392440 1.200739 1.356862 1.712877 1.566001 1.375972 1.574954 1.455772 1.824243 1.794432 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0.16386 0.07637 0.22479 1.17439 0.81398 0.75253 0.56652 0.91029 0.89987 0.79857 0.17635 0.06181 0.23369 1.17437 0.81396 0.75059 0.56561 0.87481 0.93442 0.80518 0.09610 0.17799 0.20337 1.17441 0.81413 0.75473 0.52450 0.92257 0.89351 0.78899 0.15352 -0.00520 0.21259 1.17441 0.81413 0.75415 0.53332 0.90142 0.91669 0.78688 -0.02561 0.16258 0.21602 1.17441 0.81412 0.75333 0.53525 0.87834 0.92737 0.79944 0.02150 0.14711 0.18895 1.17441 0.81413 0.75403 0.52558 0.89404 0.90422 0.80704 0.18260 -0.02916 0.21407 1.17442 0.81416 0.75522 0.53792 0.91520 0.90267 0.78183 0.09330 0.08195 0.18847 1.17442 0.81415 0.75488 0.53692 0.88483 0.91851 0.79664 0.10254 0.09359 0.17117 0.51304 0.26693 0.51495 0.26875 0.50765 0.26618 0.50661 0.23919 0.51810 0.27425 0.50626 0.25817 0.51035 0.28260 0.50987 0.29355 0.50938 0.25294 0.51217 0.25669 0.50960 0.27776 0.50929 0.29135 0.51484 0.22035 0.51397 0.23111 0.51263 0.22101 0.51597 0.22650 0.51577 0.25334 0.51586 0.25546 0.51618 0.25791 0.51620 0.25622 0.51565 0.25344 0.51599 0.25574 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.262609 -0.284680 -0.124174 -0.366610 -0.504434 -0.060605 0.187073 0.130065 -0.015845 -0.699538 -0.685075 0.304785 0.320009 -0.394861 -0.378023 -0.387998 -0.396398 -0.233751 -0.234002 -0.239817 -0.240968 -0.245134 -0.247655 0.220032 0.216302 0.226175 0.254199 0.207654 0.235568 0.207059 0.196587 0.237672 0.231140 0.212644 0.199356 0.264813 0.254915 0.266361 0.257528 0.230893 0.228683 0.225905 0.227583 0.230904 0.228274 0.00000 5.15214328e-02 3.74266849e-02 7.77597760e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1310 0.0951 0.1976 0.2555 -116.6464 -128.3342 -136.6929 5.3551 -3.5143 -3.6128 10.5781 -1.1097 -9.4684 5.3551 -3.5143 -3.6128 75.0064 -48.3462 48.7390 67.3374 -32.3867 17.0945 -6.0034 -18.7636 1.8356 0.2509 -10591.1300 -3883.6563 -382.4900 -309.4020 2.9717 -547.1231 -173.1721 20.2558 -37.9413 -2423.4895 -1875.5525 -819.7903 60.6034 -29.6348 -208.8147 0 -958.7563603 5.086E-9 1.424E-4 7.8645483,-0.8250247,-7.0395236,3.9814076,-2.6127626,-2.6859963 C01 [X(C20H22N2O1)] 0.0515214 0.0374267 0.0777598 @ 0.000194023 0.000083868 0.000177008 -0.000048867 -0.000390874 0.000468966 0.000051386 0.000344543 -0.000213810 -0.000165596 -0.000182423 0.000139792 0.000041749 -0.000054665 0.000099446 -0.000012613 -0.000018555 -0.000058870 -0.000147063 -0.000358181 -0.000444388 0.000278266 0.000162398 -0.000107388 -0.000070500 -0.000006424 0.000191817 -0.000148902 0.000239442 -0.000164339 0.000062093 -0.000244596 0.000259777 -0.000222947 -0.000226467 0.000284681 -0.000013304 -0.000051643 -0.000182274 0.000227256 0.000147932 -0.000089649 0.000136227 0.000053108 -0.000016058 0.000135409 0.000136786 0.000115646 0.000084144 -0.000259487 -0.000102552 -0.000274662 0.000051729 -0.000046130 0.000097731 -0.000108016 0.000062320 0.000128731 0.000054274 -0.000095666 -0.000162161 0.000053876 0.000082509 -0.000072635 -0.000054237 -0.000013958 -0.000098465 0.000050444 0.000088186 -0.000072594 0.000140888 -0.000108656 0.000120315 -0.000042756 -0.000067460 -0.000061186 0.000126049 0.000068347 -0.000072782 0.000043085 0.000152307 0.000002216 -0.000086415 -0.000217190 0.000163346 0.000271770 -0.000268112 0.000076174 -0.000030263 0.000075414 -0.000006788 0.000052456 -0.000058939 0.000047707 -0.000174564 0.000127313 -0.000150658 0.000172675 -0.000024309 0.000135631 0.000090217 0.000081225 -0.000009194 0.000075212 -0.000229579 -0.000017585 0.000046980 -0.000055195 0.000051364 -0.000015926 0.000039496 0.000048288 -0.000008674 -0.000035197 -0.000042697 -0.000087701 0.000060607 -0.000041458 0.000004400 -0.000037890 0.000007591 -0.000060950 0.000033001 0.000023035 0.000082571 -0.000033391 -0.000058786 -0.000008070 0.000058853 -0.000068529 -0.000080088 0.000011401 -0.000072712 0.000066272 -0.000007110 284.2267999999998 AuxInfo=1/0/N:10,11,23,22,20,21,18,19,16,17,14,15,5,4,6,13,12,7,9,8,2,3,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:45ONN2CCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s1s3s5;s1;s3s8;s6;s6;s8;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s5;s5;s6;s2;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000214438 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:10,11,23,22,20,21,18,19,16,17,14,15,5,4,6,13,12,7,9,8,2,3,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:45ONN2CCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s1s3s5;s1;s3s8;s6;s6;s8;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s5;s5;s6;s2;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16857.inp" -scrdir="/scratch/" chk=000214438-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 000214438 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000447 0.000143 0.079279 0.025725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.480797e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1727.7451739663 274 640 274 82 82 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 0 284.2267999999998 AuxInfo=1/0/N:10,11,23,22,20,21,18,19,16,17,14,15,5,4,6,13,12,7,9,8,2,3,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:45ONN2CCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s1s3s5;s1;s3s8;s6;s6;s8;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s5;s5;s6;s2;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.919762 0.000000 2.277025 4.461478 0.000000 3.775749 1.477872 3.032283 0.000000 2.489506 2.470045 2.556077 1.547062 0.000000 6.187657 1.487731 5.493607 2.522485 3.834894 0.000000 1.415658 3.809878 1.324115 2.529619 1.494673 5.034788 0.000000 1.428978 6.045743 2.301064 4.739792 3.671078 7.225398 2.260662 0.000000 2.271696 5.806200 1.427942 4.379805 3.683554 6.852345 2.207287 1.400102 0.000000 7.291334 2.461622 6.859807 3.833606 4.887435 1.542140 6.247515 8.454054 8.211344 0.000000 6.887152 2.557608 5.687756 3.129244 4.609191 1.554820 5.573195 7.723100 7.079783 2.552676 0.000000 2.446888 7.338591 3.760230 6.102847 4.916450 8.551782 3.623863 1.466325 2.673710 9.713197 9.139591 0.000000 3.728889 6.913549 2.502141 5.452760 5.008946 7.809660 3.591660 2.626806 1.475269 9.249884 7.800288 3.477359 0.000000 3.706469 8.515278 4.581396 7.234807 6.086670 9.733287 4.721110 2.517912 3.294096 10.935848 10.191361 1.423744 3.585049 0.000000 2.865306 7.632141 4.713709 6.542853 5.277407 8.844165 4.241488 2.503008 3.850433 9.878851 9.637642 1.424050 4.779110 2.450902 0.000000 4.704169 6.987917 2.902242 5.578954 5.418861 7.758346 4.191742 3.827828 2.494607 9.224803 7.472845 4.806846 1.422832 4.832380 6.132654 0.000000 4.528514 8.135583 3.776873 6.663742 6.169282 8.997100 4.708315 3.213301 2.540701 10.446124 9.034870 3.530035 1.422580 3.314734 4.746619 2.447315 0.000000 4.852079 9.749648 5.965994 8.516820 7.299365 10.990250 6.002082 3.807449 4.688712 12.141977 11.524671 2.459588 4.907097 1.410119 2.823890 6.143586 4.397405 0.000000 4.246149 8.990384 6.068400 7.939003 6.641077 10.213231 5.633684 3.798409 5.094859 11.201629 11.039413 2.460996 5.835781 2.825997 1.410125 7.209657 5.556269 2.444760 0.000000 6.053111 8.244538 4.294328 6.854050 6.803653 8.897069 5.590514 5.058913 3.796904 10.387924 8.458046 5.848177 2.461625 5.631528 7.191053 1.410275 2.824465 6.807469 8.142958 0.000000 5.917763 9.235144 4.926284 7.760436 7.413948 9.992902 5.986650 4.612166 3.826858 11.483595 9.862006 4.855595 2.460473 4.402085 6.054570 2.822071 1.410868 5.289347 6.726049 2.443960 0.000000 5.077475 9.969604 6.604557 8.833684 7.546302 11.214586 6.392454 4.314297 5.442438 12.271357 11.917426 2.848277 5.895167 2.452299 2.450793 7.221130 5.415251 1.415469 1.414968 7.982226 6.398703 0.000000 6.572543 9.293477 5.143411 7.853141 7.696030 9.958519 6.364097 5.384195 4.324502 11.467539 9.612929 5.875166 2.849995 5.457157 7.165072 2.450716 2.452466 6.442525 7.939475 1.415162 1.415230 7.627903 0.000000 4.110212 2.191161 2.737739 1.113557 2.178144 2.967735 2.711690 4.818768 4.159937 4.360764 3.002397 6.260229 5.020332 7.236797 6.920118 4.886500 6.321659 8.587965 8.323627 6.095654 7.294193 9.075595 7.207316 0.000000 3.917159 2.101308 3.207912 1.106465 2.177286 2.663408 2.813006 4.779206 4.416376 4.062332 3.305910 6.106758 5.408156 7.291772 6.469347 5.631973 6.481054 8.549296 7.861916 6.841989 7.553854 8.806587 7.722253 1.780067 0.000000 2.988220 2.681018 3.090404 2.179580 1.109995 4.149749 2.136743 4.148002 4.186691 5.002760 4.856428 5.316078 5.491931 6.373506 5.718869 5.788568 6.722759 7.560009 7.017597 7.175215 7.947024 7.849480 8.151198 2.570006 3.089070 0.000000 2.591690 2.715874 3.370590 2.180629 1.103774 4.023597 2.136656 3.951916 4.280476 4.877852 5.092124 4.996038 5.680228 6.292800 5.050967 6.272131 6.696644 7.382119 6.359308 7.656737 8.007191 7.419565 8.436205 3.090602 2.493464 1.772409 0.000000 6.135856 2.088369 5.531705 2.716686 4.017268 1.109319 5.078956 7.131275 6.797029 2.163409 2.172582 8.414735 7.729264 9.646092 8.624659 7.786672 8.803914 10.871707 9.979273 8.897155 9.796934 11.029324 9.849907 3.297852 2.390926 4.585573 4.047788 0.000000 5.231973 1.032018 4.763570 2.091937 2.753724 2.090203 4.120225 6.365624 6.123588 2.658925 2.845965 7.646041 7.233942 8.750883 7.995875 7.219692 8.527601 9.984874 9.331389 8.482741 9.618368 10.253563 9.608053 2.501987 2.979485 2.529908 3.125642 2.964348 0.000000 8.228355 3.432513 7.685928 4.687819 5.863390 2.195690 7.160828 9.344167 9.036604 1.105043 2.786716 10.620605 9.997167 11.847832 10.785898 9.915136 11.165154 13.066212 12.113996 11.007791 12.142949 13.196332 12.081427 5.132457 4.755440 6.051304 5.853857 2.522886 3.695534 0.000000 7.593646 2.755445 7.117940 4.180762 5.121419 2.194706 6.517485 8.764448 8.501512 1.108186 2.829924 10.032958 9.542298 11.197582 10.261219 9.433326 10.810616 12.414320 11.578446 10.601090 11.840812 12.596898 11.755591 4.566351 4.656741 4.997747 5.222524 3.094318 2.515364 1.786459 0.000000 7.133113 2.680106 7.049588 4.052917 4.845184 2.186313 6.259638 8.389024 8.327208 1.103848 3.513931 9.547695 9.475892 10.832658 9.557708 9.609197 10.616140 11.963633 10.825462 10.836720 11.736529 11.969129 11.847387 4.801285 4.224562 4.983647 4.591663 2.495966 2.950526 1.796476 1.791627 0.000000 6.405849 2.826719 4.947033 2.833610 4.347049 2.214580 5.048848 7.078219 6.299640 3.523188 1.105594 8.521501 6.888802 9.504428 9.127729 6.494861 8.103892 10.864297 10.537495 7.423452 8.862058 11.339057 8.568962 2.426403 2.899051 4.713130 4.973200 2.540186 3.218576 3.811687 3.841848 4.372074 0.000000 7.850543 3.503395 6.631068 4.113751 5.621018 2.206470 6.558351 8.660179 7.989639 2.812971 1.106487 10.071013 8.635117 11.135725 10.539903 8.271641 9.815510 12.466635 11.939060 9.167013 10.577479 12.841366 10.292636 4.020167 4.097269 5.928529 6.023204 2.511851 3.846815 2.592482 3.202334 3.814691 1.787025 0.000000 7.231028 2.865043 5.993861 3.553549 4.882334 2.202438 5.889361 8.076367 7.414257 2.804858 1.108052 9.499222 8.131995 10.487573 10.059208 7.701810 9.442458 11.831686 11.454498 8.682849 10.255197 12.280648 9.923367 3.277136 4.015757 4.882346 5.460687 3.099772 2.741325 3.125197 2.628955 3.826703 1.792009 1.790259 0.000000 4.045309 8.578230 4.381285 7.248109 6.212023 9.766539 4.788722 2.743639 3.058339 11.028523 10.063310 2.184715 3.006616 1.094707 3.445008 4.082131 2.780892 2.172662 3.920353 4.770735 3.722139 3.441452 4.625077 7.082028 7.363604 6.440993 6.599292 9.743305 8.760631 11.927235 11.237357 11.032103 9.312615 11.011427 10.300117 0.000000 2.552874 6.941689 4.612476 5.958775 4.713288 8.119595 3.903368 2.708724 4.038320 9.081097 9.033466 2.178459 5.159955 3.441104 1.094673 6.465789 5.297109 3.918524 2.178194 7.619032 6.657467 3.443877 7.709186 6.486538 5.829876 5.237103 4.302198 7.850800 7.365718 9.972378 9.515057 8.687863 8.606287 9.905076 9.503816 4.347971 0.000000 4.610710 6.222700 2.540410 4.889317 4.850614 6.985016 3.823548 4.032143 2.675322 8.420061 6.618884 5.206188 2.169261 5.398400 6.488437 1.094387 3.432596 6.766723 7.663029 2.184345 3.916177 7.790108 3.447510 4.076821 5.090434 5.113051 5.811560 7.131620 6.366338 9.118875 8.550394 8.867496 5.669430 7.453382 6.753444 4.695834 6.700734 0.000000 4.317595 8.353261 4.120408 6.905315 6.262988 9.264806 4.796094 2.964804 2.777689 10.667762 9.471725 2.907494 2.185876 2.723719 3.953712 3.443197 1.094870 3.656700 4.646068 3.918893 2.170239 4.526377 3.439693 6.733027 6.658992 6.869187 6.621705 9.000000 8.795501 11.408690 11.085237 10.727998 8.598339 10.257788 9.936386 2.526351 4.562130 4.339927 0.000000 5.808622 10.655082 6.710291 9.396272 8.207285 11.895689 6.874420 4.686049 5.387859 13.074564 12.349607 3.448502 5.370913 2.170588 3.919515 6.485704 4.734983 1.095709 3.439601 6.967354 5.380348 2.181154 6.481685 9.380907 9.458561 8.415291 8.364410 11.808145 10.850628 14.000673 13.311811 12.938482 11.649981 13.297645 12.617846 2.493795 5.014106 7.173672 4.102583 0.000000 4.894109 9.394689 6.871989 8.449723 7.146375 10.593696 6.296935 4.673218 6.007500 11.486659 11.534924 3.450412 6.823997 3.921715 2.171848 8.207446 6.549095 3.439617 1.095735 9.166087 7.719365 2.180490 8.957940 8.948119 8.330501 7.537255 6.708018 10.311974 9.764351 12.385647 11.899486 11.014348 11.103376 12.406896 11.984378 5.016010 2.504231 8.628981 5.602913 4.348213 0.000000 6.866949 8.535346 4.931023 7.223730 7.328479 9.090074 6.246836 5.982477 4.666632 10.563436 8.473042 6.850221 3.451146 6.638428 8.204542 2.172875 3.920416 7.819643 9.184375 1.095974 3.438977 9.021020 2.180496 6.346883 7.271709 7.625810 8.257620 9.162997 8.709375 11.133240 10.714240 11.109271 7.429024 9.132949 8.615313 5.736685 8.599363 2.515162 5.014767 7.938865 10.210958 0.000000 6.653196 10.178044 5.887615 8.700177 8.313408 10.925362 6.867527 5.301489 4.709466 12.414463 10.837748 5.295407 3.449394 4.707682 6.367397 3.917921 2.171920 5.341300 6.848088 3.439162 1.095981 6.396242 2.180981 8.293712 8.428274 8.882797 8.827015 10.666609 10.600687 13.060634 12.814302 12.627386 9.837805 11.525614 11.274747 4.136644 7.037026 5.011883 2.490464 5.313635 7.798906 4.347889 0.000000 6.141754 11.011037 7.699492 9.902130 8.595644 12.261478 7.473749 5.409953 6.525545 13.287435 12.994338 3.943948 6.912517 3.444862 3.443801 8.223593 6.334014 2.183303 2.182990 8.909339 7.205984 1.095673 8.461145 10.163715 9.867488 8.875822 8.423563 12.063495 11.288338 14.215313 13.614009 12.947575 12.426701 13.915563 13.358467 4.345354 4.349871 8.827215 5.424518 2.516214 2.515552 9.946788 7.082466 0.000000 7.667172 10.273775 6.208898 8.848664 8.757358 10.872666 7.446151 6.465502 5.420302 12.390946 10.435992 6.888546 3.945843 6.371285 8.161356 3.444392 3.445361 7.245886 8.858997 2.183943 2.183255 8.455224 1.095853 8.159238 8.698714 9.204515 9.511311 10.757335 10.584700 12.962581 12.675986 12.812790 9.368875 11.062315 10.736445 5.517622 8.738621 4.356044 4.343170 7.166906 9.874110 2.516363 2.515958 9.221473 0.000000 C20H22N2O 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 0 284.2267999999998 AuxInfo=1/0/N:10,11,23,22,20,21,18,19,16,17,14,15,5,4,6,13,12,7,9,8,2,3,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:45ONN2CCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s1s3s5;s1;s3s8;s6;s6;s8;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s5;s5;s6;s2;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3307427 0.1216087 0.0912314 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= 16653 NPrTT= 84804 LenC2= 13469 LenP2D= 41361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 9.58D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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. 1 Closed 1 0 1 -958.380121960194 -958.373748175540 0.006373784654 -958.631757344216 -0.258009168675 -956.583139134626 2.048618209590 -958.550744495359 -1.967605360733 -958.710718206040 -0.159973710682 -958.753737589493 -0.043019383453 -958.755490211750 -0.001752622257 -958.756082903012 -0.000592691262 -958.756161269691 -0.000078366679 -958.756362807238 -0.000201537548 -958.756363987862 -0.000001180624 -958.756364902633 -0.000000914771 -958.756368057787 -0.000003155154 -958.756368321645 -0.000000263858 -958.756368331118 -0.000000009473 -958.756368331535 -0.000000000417 -958.756368331566 -0.000000000031 -958.756368331559 0.000000000007 -958.756368332 19 9.538319861718e+02 -5.684407396419e+03 2.044073867949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247612 IEndB= 247612 NGot= 402653184 MDV= 402497563 LenX= 402497563 LenY= 402422046 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= 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= 402652456 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= 670000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 6.93D+02 1.61D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.82D+02 2.47D+00. 135 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 7.63D-01 6.49D-02. 135 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 4.40D-04 1.33D-03. 85 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 8.10D-08 1.91D-05. 8 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 5.79D-12 1.65D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.74D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 636 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.886 -14.656 296.877 13.093 -14.484 137.246 522.559 -30.698 569.102 37.592 -49.432 246.232 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5848.900S 2017-11-25T09:15:52.000+01:00 -18.83157 -14.00214 -13.97574 -9.98953 -9.96782 -9.94294 -9.93131 -9.92602 -9.92060 -9.92052 -9.91390 -9.91243 -9.91224 -9.91199 -9.91179 -9.91117 -9.90590 -9.90557 -9.90480 -9.90450 -9.90082 -9.87956 -9.87918 -1.03057 -0.84930 -0.82052 -0.78767 -0.77549 -0.73892 -0.70708 -0.68926 -0.68092 -0.67480 -0.67233 -0.63990 -0.61297 -0.58603 -0.57409 -0.55631 -0.54503 -0.53986 -0.52333 -0.51892 -0.50441 -0.48118 -0.46223 -0.43667 -0.42948 -0.42864 -0.41517 -0.41344 -0.40479 -0.39702 -0.39565 -0.38834 -0.38193 -0.37826 -0.37579 -0.37166 -0.36811 -0.35325 -0.34659 -0.33646 -0.33437 -0.33034 -0.32897 -0.31794 -0.31293 -0.30767 -0.30502 -0.30355 -0.29793 -0.29409 -0.28809 -0.28298 -0.25762 -0.23475 -0.23299 -0.22886 -0.22349 -0.18836 -0.16539 -0.07859 -0.04403 -0.03886 -0.03238 -0.02207 0.03384 0.06899 0.07005 0.09008 0.09451 0.09941 0.10185 0.10717 0.11085 0.11312 0.11872 0.12377 0.12939 0.13338 0.13717 0.13815 0.14141 0.14274 0.14547 0.15544 0.15965 0.16295 0.16337 0.16906 0.17296 0.17493 0.18731 0.18805 0.19039 0.20063 0.20502 0.20644 0.20968 0.21257 0.21590 0.22046 0.22425 0.22970 0.23515 0.24423 0.25462 0.26850 0.26944 0.27341 0.27722 0.28070 0.28173 0.28577 0.29022 0.29302 0.29859 0.30309 0.31668 0.32514 0.32975 0.33197 0.33424 0.33477 0.34071 0.34498 0.35078 0.35455 0.36102 0.36425 0.37004 0.37291 0.37568 0.37832 0.38188 0.38548 0.38945 0.39501 0.40020 0.40484 0.40855 0.41423 0.41930 0.42181 0.42820 0.42929 0.44149 0.44470 0.44933 0.45254 0.46731 0.47512 0.48427 0.49078 0.49428 0.50228 0.50956 0.51971 0.52305 0.54628 0.55511 0.56763 0.57996 0.60238 0.60897 0.61126 0.62293 0.63050 0.64068 0.64475 0.65863 0.67478 0.68507 0.69582 0.71201 0.71620 0.73231 0.74668 0.75824 0.77985 0.78520 0.81721 0.82958 0.84571 0.87540 0.88779 0.90315 0.90989 0.91630 0.92392 0.93418 0.94206 0.95073 0.96003 0.97445 0.98426 0.98670 0.99484 1.00355 1.01334 1.03665 1.04504 1.06138 1.06276 1.07481 1.08042 1.10417 1.10954 1.11868 1.12839 1.13559 1.14305 1.17420 1.17844 1.19325 1.20382 1.24152 1.25214 1.26548 1.28940 1.30115 1.32150 1.33479 1.33712 1.39699 1.46286 1.49360 1.49782 1.54970 1.75741 22.29875 22.42170 22.43323 22.48583 22.51276 22.54674 22.56021 22.57733 22.58116 22.60213 22.63257 22.64720 22.64916 22.65826 22.67809 22.68984 22.69541 22.75433 22.77330 22.78381 31.51610 31.55337 41.52127 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.262587 -0.284802 -0.124124 -0.366440 -0.504476 -0.060525 0.187017 0.130021 -0.015743 -0.699605 -0.685030 0.304686 0.319881 -0.394809 -0.377902 -0.387896 -0.396490 -0.233769 -0.234052 -0.239825 -0.240912 -0.245099 -0.247595 0.219980 0.216258 0.226176 0.254215 0.207648 0.235578 0.207063 0.196598 0.237685 0.231127 0.212629 0.199338 0.264817 0.254883 0.266327 0.257566 0.230892 0.228693 0.225908 0.227548 0.230886 0.228261 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C C C C C C C C C C C C C -0.262587 -0.049224 -0.124124 0.069799 -0.024085 0.147123 0.187017 0.130021 -0.015743 -0.058259 -0.041935 0.304686 0.319881 -0.129992 -0.123019 -0.121569 -0.138923 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