Gaussian 09 GINC-KIMIK2035 CBGUSER 000223312 EM64L-G09RevD.01 3-Dec-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 276.2047999999998 0 1 AuxInfo=1/0/N:11,12,7,8,15,16,19,20,13,14,9,10,5,6,17,18,21,22,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:46OONNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s9;s10;s3s13;s4s14;s15;s16;s1s17s19;s2s18s20;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s19;s20;s3;s3;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25886.inp" -scrdir="/scratch/" chk=000223312.chk nprocshared=4 mem=7GB #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 000223312 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 45 22 46 17 41 42 18 43 44 6 7 9 23 8 10 24 11 25 26 12 27 28 13 15 14 16 29 30 31 32 33 34 17 35 18 36 19 37 20 38 21 22 21 39 22 40 1.3855 0.9851 1.3855 0.9851 1.419 1.0112 1.0159 1.419 1.0112 1.0159 1.5573 1.5446 1.5169 1.1196 1.5446 1.5169 1.1196 1.5255 1.1071 1.1106 1.5255 1.1106 1.1071 1.4057 1.3997 1.4057 1.3997 1.0986 1.0955 1.0953 1.0955 1.0953 1.0986 1.4016 1.0884 1.4016 1.0884 1.4007 1.0875 1.4007 1.0875 1.424 1.424 1.3913 1.0859 1.3913 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 17 17 41 18 18 43 6 6 6 7 7 9 5 5 5 8 8 10 5 5 5 11 11 25 6 6 6 12 12 27 5 5 13 6 6 14 7 7 7 29 29 30 8 8 8 32 32 33 9 9 17 10 10 18 9 9 19 10 10 20 3 3 13 4 4 14 15 15 21 16 16 22 1 1 17 2 2 18 1 2 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 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 45 46 41 42 42 43 44 44 7 9 23 9 23 23 8 10 24 10 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 17 35 35 18 36 36 19 37 37 20 38 38 13 21 21 14 22 22 21 39 39 22 40 40 17 19 19 18 20 20 111.2342 111.2341 114.7538 114.132 111.3253 114.7537 114.1319 111.3253 111.4956 110.0271 107.8141 110.6301 107.7087 109.0657 111.4956 110.0271 107.8135 110.6309 107.7086 109.0656 111.9142 110.2191 109.3425 109.8399 109.6992 105.6317 111.9147 109.3425 110.2193 109.6988 109.8398 105.6313 119.0233 121.0384 119.9382 119.0233 121.0386 119.938 111.3483 111.8686 111.2736 107.1141 107.422 107.5789 111.8687 111.2738 111.3485 107.5788 107.1137 107.422 120.7281 119.8033 119.4677 120.7282 119.8033 119.4676 120.5834 120.2082 119.2084 120.5835 120.2081 119.2083 121.3717 120.4938 117.9621 121.3717 120.4939 117.962 119.0299 120.2073 120.7626 119.0299 120.2074 120.7626 115.0893 123.1457 121.7519 115.0893 123.1457 121.752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 45 45 46 46 41 41 42 42 43 43 44 44 7 7 7 9 9 9 23 23 23 6 6 6 9 9 9 23 23 23 6 6 7 7 23 23 5 5 5 10 10 10 24 24 24 5 5 8 8 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 9 9 35 35 10 10 36 36 9 9 37 37 10 10 38 38 3 3 13 13 4 4 14 14 15 15 39 39 16 16 40 40 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 22 22 17 17 17 17 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 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 21 21 21 21 22 22 22 22 17 19 18 20 13 21 13 21 14 22 14 22 8 10 24 8 10 24 8 10 24 11 25 26 11 25 26 11 25 26 13 15 13 15 13 15 12 27 28 12 27 28 12 27 28 14 16 14 16 14 16 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 3 21 3 21 4 22 4 22 21 39 21 39 22 40 22 40 1 19 1 19 2 20 2 20 1 17 1 17 2 18 2 18 174.9841 -6.3118 174.9849 -6.311 -36.9991 147.8708 -167.1927 17.6772 -36.9996 147.8703 -167.1929 17.677 60.2758 -176.5896 -57.7534 -176.5906 -53.4559 65.3803 -57.7539 65.3807 -175.7831 -171.406 66.0455 -49.6513 65.8048 -56.7437 -172.4405 -53.313 -175.8615 68.4416 112.8068 -67.0553 -123.5537 56.5841 -5.2596 174.8782 -171.4059 -49.6514 66.0452 65.8044 -172.4411 -56.7445 -53.3137 68.4408 -175.8626 112.8054 -67.0565 -123.5546 56.5835 -5.2603 174.8778 -58.2805 61.5428 -178.0923 64.4836 -175.693 -55.3282 -179.8301 -60.0068 60.3581 61.5416 -178.0935 -58.2815 -60.008 60.3569 -179.8311 -175.6937 -55.3287 64.4832 179.8502 0.2092 -0.2861 -179.9271 179.7376 -0.3166 -0.1233 179.8225 179.8503 0.2094 -0.2863 -179.9272 179.7374 -0.3168 -0.1232 179.8226 -174.4347 0.8146 5.2074 -179.5433 -174.4347 0.8146 5.2074 -179.5433 -0.0288 -179.8633 -179.9751 0.1904 -0.0288 -179.8633 -179.975 0.1904 -6.9625 174.3136 177.7447 -0.9793 -6.9625 174.3136 177.7447 -0.9792 -178.0282 0.5916 1.8054 -179.5748 -178.0283 0.5915 1.8054 -179.5749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 276 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14654 LenP2D= 46270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.06D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00285 0.00416 0.00428 0.00457 0.00537 0.00543 0.00595 0.01437 0.01440 0.01459 0.01487 0.01583 0.01765 0.01780 0.01835 0.01883 0.01912 0.01933 0.01993 0.02021 0.02039 0.02048 0.02057 0.02067 0.02086 0.02098 0.02119 0.02119 0.02147 0.02148 0.03423 0.03537 0.03571 0.03877 0.04703 0.04789 0.04843 0.05498 0.05530 0.05532 0.05581 0.05595 0.05869 0.06218 0.08455 0.08598 0.12296 0.12420 0.15294 0.15820 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16015 0.16045 0.16192 0.17285 0.18240 0.19052 0.21899 0.21920 0.22373 0.22412 0.23481 0.23585 0.24041 0.24599 0.24893 0.24991 0.25000 0.25000 0.25007 0.25077 0.26226 0.28114 0.29266 0.29811 0.29842 0.30664 0.31056 0.31608 0.31658 0.32192 0.32539 0.32909 0.33089 0.33839 0.34002 0.34176 0.34182 0.34207 0.34337 0.34869 0.34998 0.35084 0.35099 0.35209 0.35286 0.36032 0.39165 0.40075 0.40132 0.41512 0.41537 0.42612 0.43817 0.43876 0.44962 0.44998 0.45107 0.45268 0.45439 0.45765 0.45934 0.46572 0.46581 0.47341 0.48103 0.48618 0.50409 0.50707 RFO step: Lambda=-1.19803410D-06. 1 2 3 0.00284004 0.00000351 0.00000000 0.00002314 0.00002305 0.00002305 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 D114 D115 D116 D117 2.68527 1.86577 2.68526 1.86577 2.63112 1.91718 1.92009 2.63111 1.91718 1.92009 2.98784 2.94211 2.89845 2.09891 2.94240 2.89830 2.09891 2.91763 2.09700 2.09059 2.91757 2.09061 2.09702 2.67265 2.67949 2.67262 2.67946 2.08623 2.09199 2.09027 2.09198 2.09027 2.08621 2.68249 2.07411 2.68249 2.07411 2.67500 2.07056 2.67501 2.07056 2.69436 2.69436 2.65496 2.07654 2.65498 2.07654 1.93102 1.93102 2.11133 2.07692 2.09271 2.11133 2.07696 2.09273 1.97554 1.91975 1.86516 1.94896 1.86775 1.88160 1.97573 1.92040 1.86484 1.94850 1.86776 1.88151 1.97973 1.91345 1.90372 1.91171 1.89473 1.85633 1.97976 1.90370 1.91344 1.89472 1.91163 1.85644 2.10038 2.10945 2.07330 2.10030 2.10951 2.07333 1.94191 1.93627 1.93646 1.87747 1.88836 1.88094 1.93630 1.93634 1.94190 1.88100 1.87749 1.88839 2.12839 2.08079 2.07384 2.12842 2.08076 2.07386 2.09926 2.10232 2.08155 2.09923 2.10229 2.08162 2.15127 2.07402 2.05788 2.15126 2.07406 2.05785 2.09679 2.09612 2.09028 2.09681 2.09611 2.09026 2.00458 2.16788 2.11071 2.00458 2.16788 2.11071 3.12220 -0.02455 3.12187 -0.02481 -0.05564 3.09015 -3.12560 0.02019 -0.05513 3.09080 -3.12593 0.01999 0.81015 3.00377 -1.24138 3.00373 -1.08583 0.95220 -1.24148 0.95214 2.99018 -3.13968 1.00052 -1.02564 0.96566 -1.17733 3.07970 -1.08956 3.05063 1.02447 1.89716 -1.23287 -2.17740 0.97575 -0.13051 3.02265 -3.14029 -1.02626 1.00000 0.96441 3.07844 -1.17849 -1.09046 1.02357 3.04983 1.90183 -1.22984 -2.17235 0.97918 -0.12576 3.02576 -1.08350 1.00601 3.09628 1.06046 -3.13322 -1.04295 3.08060 -1.11308 0.97720 1.00537 3.09567 -1.08416 -1.11369 0.97660 3.07996 -3.13392 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-0.00157 -0.00105 -0.00144 -0.00127 -0.00075 0.00200 0.00272 0.00244 0.00316 0.00200 0.00272 0.00114 0.00117 0.00105 0.00020 0.00022 0.00011 0.00050 0.00053 0.00041 0.00116 0.00103 0.00113 0.00051 0.00039 0.00048 0.00019 0.00006 0.00016 0.00009 0.00021 -0.00069 -0.00057 -0.00013 0.00018 0.00065 0.00096 0.00003 0.00015 -0.00067 -0.00055 -0.00007 0.00026 0.00063 0.00096 -0.00041 0.00025 -0.00053 0.00014 -0.00042 0.00025 -0.00054 0.00013 -0.00020 -0.00008 -0.00051 -0.00039 -0.00018 -0.00007 -0.00051 -0.00040 0.00122 0.00086 0.00059 0.00022 0.00124 0.00086 0.00060 0.00022 -0.00065 -0.00025 -0.00077 -0.00036 -0.00067 -0.00025 -0.00078 -0.00036 0.00002 0.00006 0.00002 0.00006 0.00023 -0.00008 0.00003 0.00023 -0.00008 0.00003 -0.00052 -0.00012 0.00008 0.00005 -0.00011 0.00008 0.00005 0.00023 -0.00015 -0.00008 0.00022 -0.00008 -0.00015 -0.00010 0.00024 -0.00010 0.00024 0.00003 0.00007 -0.00003 0.00007 -0.00003 0.00003 -0.00014 0.00004 -0.00014 0.00004 -0.00020 -0.00001 -0.00020 -0.00001 -0.00005 -0.00005 0.00006 0.00010 0.00006 0.00010 -0.00023 -0.00023 0.00018 -0.00031 0.00011 0.00018 -0.00031 0.00011 0.00014 0.00029 0.00008 -0.00033 -0.00019 0.00002 0.00015 0.00032 0.00006 -0.00036 -0.00019 0.00002 -0.00067 -0.00052 0.00084 -0.00008 0.00017 0.00035 -0.00068 0.00084 -0.00052 0.00017 -0.00009 0.00036 0.00028 0.00005 -0.00034 0.00028 0.00005 -0.00034 -0.00007 -0.00014 -0.00003 0.00019 0.00010 -0.00004 -0.00014 -0.00004 -0.00007 -0.00004 0.00019 0.00011 0.00017 0.00000 -0.00017 0.00017 0.00000 -0.00017 0.00016 0.00017 -0.00033 0.00016 0.00017 -0.00033 0.00001 -0.00018 0.00017 0.00001 -0.00018 0.00017 0.00011 -0.00005 -0.00006 0.00011 -0.00005 -0.00006 0.00019 0.00009 -0.00028 0.00019 0.00009 -0.00028 0.00221 0.00269 0.00218 0.00267 -0.00027 -0.00088 0.00004 -0.00057 -0.00022 -0.00083 0.00001 -0.00060 0.00023 0.00012 0.00034 0.00012 0.00001 0.00023 0.00033 0.00022 0.00044 -0.00336 -0.00239 -0.00299 -0.00359 -0.00262 -0.00322 -0.00331 -0.00234 -0.00294 0.00167 0.00187 0.00183 0.00202 0.00142 0.00161 -0.00330 -0.00294 -0.00233 -0.00356 -0.00320 -0.00259 -0.00326 -0.00290 -0.00229 0.00178 0.00192 0.00196 0.00209 0.00153 0.00166 0.00183 0.00192 0.00176 0.00062 0.00072 0.00056 0.00108 0.00118 0.00102 0.00191 0.00174 0.00181 0.00117 0.00100 0.00107 0.00070 0.00053 0.00060 -0.00002 0.00000 -0.00021 -0.00019 0.00002 0.00035 0.00021 0.00054 -0.00007 -0.00004 -0.00020 -0.00017 0.00007 0.00041 0.00020 0.00054 -0.00055 0.00006 -0.00057 0.00004 -0.00055 0.00005 -0.00058 0.00002 -0.00007 0.00003 -0.00040 -0.00030 -0.00006 0.00004 -0.00040 -0.00030 0.00113 0.00067 0.00055 0.00009 0.00114 0.00067 0.00057 0.00009 -0.00059 -0.00008 -0.00069 -0.00019 -0.00061 -0.00009 -0.00071 -0.00018 2.68529 1.86583 2.68528 1.86583 2.63135 1.91711 1.92012 2.63133 1.91710 1.92012 2.98733 2.94199 2.89854 2.09896 2.94229 2.89838 2.09896 2.91786 2.09685 2.09052 2.91780 2.09053 2.09687 2.67255 2.67972 2.67252 2.67970 2.08626 2.09206 2.09024 2.09205 2.09023 2.08624 2.68234 2.07415 2.68235 2.07416 2.67481 2.07054 2.67481 2.07055 2.69431 2.69431 2.65502 2.07664 2.65504 2.07664 1.93078 1.93079 2.11151 2.07661 2.09282 2.11151 2.07665 2.09284 1.97568 1.92004 1.86524 1.94863 1.86757 1.88161 1.97588 1.92072 1.86490 1.94813 1.86757 1.88153 1.97906 1.91293 1.90456 1.91163 1.89490 1.85668 1.97909 1.90453 1.91292 1.89489 1.91154 1.85679 2.10066 2.10950 2.07296 2.10059 2.10956 2.07299 1.94184 1.93613 1.93643 1.87766 1.88846 1.88090 1.93615 1.93630 1.94183 1.88097 1.87768 1.88850 2.12856 2.08079 2.07367 2.12859 2.08076 2.07369 2.09943 2.10250 2.08122 2.09939 2.10246 2.08129 2.15128 2.07384 2.05806 2.15127 2.07388 2.05802 2.09690 2.09606 2.09022 2.09692 2.09606 2.09021 2.00477 2.16797 2.11043 2.00477 2.16797 2.11043 3.12441 -0.02187 3.12405 -0.02214 -0.05591 3.08926 -3.12556 0.01962 -0.05535 3.08997 -3.12593 0.01939 0.81038 3.00389 -1.24104 3.00385 -1.08582 0.95243 -1.24114 0.95236 2.99062 3.14015 0.99812 -1.02863 0.96208 -1.17995 3.07648 -1.09287 3.04829 1.02153 1.89884 -1.23100 -2.17558 0.97778 -0.12909 3.02426 3.13960 -1.02920 0.99767 0.96085 3.07524 -1.18107 -1.09372 1.02067 3.04754 1.90361 -1.22792 -2.17039 0.98126 -0.12423 3.02742 -1.08167 1.00793 3.09805 1.06108 -3.13250 -1.04239 3.08169 -1.11190 0.97822 1.00728 3.09741 -1.08236 -1.11252 0.97761 3.08103 -3.13322 -1.04309 1.06033 -3.12847 -0.00627 0.00161 3.12380 3.13410 -0.01733 0.00409 3.13584 -3.13043 -0.00780 0.00131 3.12394 3.13584 -0.01570 0.00415 3.13580 3.13773 -0.00742 0.01546 -3.12969 3.13813 -0.00715 0.01543 -3.12986 -0.00375 3.13522 -3.13562 0.00334 -0.00355 3.13521 -3.13532 0.00344 -0.00017 -3.13725 -3.13837 0.00773 -0.00022 -3.13738 -3.13828 0.00773 -3.13895 -0.00231 0.00526 -3.14128 -3.13927 -0.00253 0.00514 -3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000047 0.007769 0.002840 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.068148e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 45 22 46 17 41 42 18 43 44 6 7 9 23 8 10 24 11 25 26 12 27 28 13 15 14 16 29 30 31 32 33 34 17 35 18 36 19 37 20 38 21 22 21 39 22 40 1.421 0.9873 1.421 0.9873 1.3923 1.0145 1.0161 1.3923 1.0145 1.0161 1.5811 1.5569 1.5338 1.1107 1.5571 1.5337 1.1107 1.5439 1.1097 1.1063 1.5439 1.1063 1.1097 1.4143 1.4179 1.4143 1.4179 1.104 1.107 1.1061 1.107 1.1061 1.104 1.4195 1.0976 1.4195 1.0976 1.4156 1.0957 1.4156 1.0957 1.4258 1.4258 1.4049 1.0989 1.405 1.0989 -DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-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 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 21 22 17 17 41 18 18 43 6 6 6 7 7 9 5 5 5 8 8 10 5 5 5 11 11 25 6 6 6 12 12 27 5 5 13 6 6 14 7 7 7 29 29 30 8 8 8 32 32 33 9 9 17 10 10 18 9 9 19 10 10 20 3 3 13 4 4 14 15 15 21 16 16 22 1 1 17 2 2 18 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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117.9062 120.1371 120.0987 119.7641 120.1381 120.0983 119.7634 114.854 124.2106 120.9348 114.854 124.2106 120.9348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 45 45 46 46 41 41 42 42 43 43 44 44 7 7 7 9 9 9 23 23 23 6 6 6 9 9 9 23 23 23 6 6 7 7 23 23 5 5 5 10 10 10 24 24 24 5 5 8 8 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 9 9 35 35 10 10 36 36 9 9 37 37 10 10 38 38 3 3 13 13 4 4 14 14 15 15 39 39 16 16 40 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 21 21 22 22 17 17 17 17 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 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 21 21 21 21 22 22 22 17 19 18 20 13 21 13 21 14 22 14 22 8 10 24 8 10 24 8 10 24 11 25 26 11 25 26 11 25 26 13 15 13 15 13 15 12 27 28 12 27 28 12 27 28 14 16 14 16 14 16 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 3 21 3 21 4 22 4 22 21 39 21 39 22 40 22 40 1 19 1 19 2 20 2 20 1 17 1 17 2 18 2 178.8889 -1.4068 178.87 -1.4213 -3.1881 177.0523 -179.0835 1.1569 -3.1588 177.0896 -179.1028 1.1455 46.4183 172.1035 -71.1258 172.1013 -62.2135 54.5572 -71.1315 54.5538 171.3245 180.1097 57.3253 -58.7648 55.3284 -67.456 176.4538 -62.4274 174.7882 58.698 108.6993 -70.6381 -124.756 55.9066 -7.4776 173.1849 180.0747 -58.8003 57.2958 55.2565 176.3815 -67.5224 -62.4789 58.646 174.7421 108.9666 -70.4645 -124.4662 56.1026 -7.2056 173.3632 -62.0799 57.64 177.404 60.7596 -179.5204 -59.7565 176.5055 -63.7746 55.9894 57.6037 177.3686 -62.118 -63.8097 55.9552 176.4685 -179.5601 -59.7952 60.7181 -179.2471 -0.3592 0.1039 178.9918 179.5693 -1.0133 0.2218 179.6392 -179.3565 -0.4444 0.0863 178.9985 179.666 -0.9231 0.2262 179.6371 179.8102 -0.4282 0.918 -179.3203 179.8334 -0.4128 0.9171 -179.3291 -0.2107 179.6329 -179.635 0.2086 -0.2001 179.6323 -179.6179 0.2145 -0.0746 -179.7896 -179.8472 0.4379 -0.0779 -179.797 -179.8429 0.438 -179.8146 -0.1274 0.3412 -179.9716 -179.8321 -0.1403 0.3349 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 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5.745904 8.338183 2.543979 3.919800 1.525513 4.389067 3.063599 5.061125 0.000000 8.806813 6.437345 8.338217 5.745963 3.919809 2.543993 4.389069 1.525512 5.061135 3.063627 5.814549 0.000000 3.651505 5.790053 2.459424 5.668904 2.519162 3.537079 3.617951 4.825420 1.405706 3.442855 3.745304 6.024295 0.000000 5.790023 3.651507 5.668907 2.459425 3.537072 2.519167 4.825403 3.617978 3.442836 1.405706 6.024269 3.745353 3.970973 0.000000 3.699537 6.626047 4.236239 5.429686 2.539666 3.145578 3.059871 4.593145 1.399727 3.583505 3.677949 5.526923 2.428821 3.661050 0.000000 6.626066 3.699537 5.429736 4.236240 3.145596 2.539674 4.593158 3.059894 3.583525 1.399730 5.526932 3.677967 3.661094 2.428821 4.578617 0.000000 2.370804 6.022964 1.418997 5.813392 3.817646 4.721152 4.785573 6.113755 2.440062 4.454272 4.776648 7.209866 1.401593 4.618025 2.820443 4.702927 0.000000 6.022937 2.370804 5.813407 1.418997 4.721149 3.817653 6.113741 4.785605 4.454259 2.440065 7.209842 4.776700 4.618033 1.401595 4.702888 2.820444 5.018101 0.000000 2.442028 6.831414 3.747838 5.567322 3.828350 4.426373 4.373179 5.925512 2.432334 4.557956 4.725481 6.789083 2.813957 4.341834 1.400695 5.449966 2.459406 5.087730 0.000000 6.831433 2.442029 5.567383 3.747840 4.426387 3.828358 5.925521 4.373206 4.557972 2.432337 6.789087 4.725508 4.341879 2.813958 5.449962 1.400695 5.087772 2.459407 6.064980 0.000000 1.385544 6.535429 2.468205 5.740828 4.304893 5.055271 5.068031 6.555297 2.788042 4.905564 5.177839 7.515171 2.421545 4.754109 2.406044 5.485707 1.423992 5.218014 1.391306 5.891710 0.000000 6.535428 1.385545 5.740872 2.468206 5.055276 4.304901 6.555294 5.068062 4.905566 2.788046 7.515160 5.177881 4.754137 2.421546 5.485687 2.406044 5.218039 1.423992 5.891690 1.391307 5.754531 0.000000 6.120701 6.329160 4.886340 6.330344 1.119566 2.178367 2.165930 2.765312 2.159634 2.784700 2.713203 4.223146 2.572465 4.019906 3.445099 2.879027 3.972660 5.018760 4.590983 4.143689 4.781780 5.036387 0.000000 6.329141 6.120707 6.330340 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4.879467 4.035437 5.173575 2.740373 6.226217 5.006706 6.458154 4.022262 6.888021 4.973191 2.608392 3.093505 4.209340 3.030658 1.766816 0.000000 5.515564 8.696955 4.939837 8.193907 2.796104 4.281039 2.180427 5.057245 2.727359 5.228181 1.098586 6.463109 3.210777 6.036963 3.208919 5.714107 4.005721 7.138497 4.007204 6.857706 4.336459 7.474085 3.038035 4.518319 2.551246 3.093366 4.714869 5.283678 0.000000 6.908897 8.797555 5.775221 8.664360 2.828253 4.215288 2.184570 4.492740 3.501314 5.220265 1.095519 5.993314 3.879675 6.340554 4.408695 5.409434 5.000063 7.434541 5.427824 6.642431 5.665036 7.534939 2.538600 4.760773 3.092348 2.527963 4.046022 4.430768 1.765045 0.000000 7.183911 9.846670 6.683721 9.249331 3.502259 4.731639 2.177010 5.036618 4.034328 5.995671 1.095308 6.380185 4.781829 6.922183 4.418561 6.530371 5.719386 8.164364 5.418596 7.825845 5.981152 8.537341 3.738250 4.889129 2.490131 2.521277 4.337294 5.314979 1.768372 1.767671 0.000000 8.797548 6.908909 8.664375 5.775248 4.215294 2.828259 4.492746 2.184572 5.220265 3.501322 5.993321 1.095521 6.340567 3.879696 5.409413 4.408696 7.434549 5.000084 6.642411 5.427829 7.534932 5.665048 4.760789 2.538613 4.430778 4.046026 2.527969 3.092350 6.601472 6.354478 6.457517 0.000000 9.846682 7.183979 9.249369 6.683798 4.731646 3.502272 5.036613 2.177011 5.995678 4.034365 6.380179 1.095307 6.922210 4.781887 6.530357 4.418597 8.164389 5.719455 7.825836 5.418646 8.537351 5.981216 4.889149 3.738263 5.314976 4.337283 2.521266 2.490135 7.143740 6.457504 6.856313 1.767671 0.000000 8.696995 5.515619 8.193966 4.939925 4.281059 2.796129 5.057255 2.180429 5.228209 2.727401 6.463115 1.098587 6.037010 3.210854 5.714120 3.208934 7.138546 4.005799 6.857727 4.007231 7.474121 4.336513 4.518344 3.038073 5.283693 4.714870 3.093366 2.551245 6.998031 6.601472 7.143751 1.765044 1.768372 0.000000 4.524049 5.717860 2.690475 6.067658 2.709692 3.737893 3.866832 4.784494 2.163675 3.551965 3.875794 6.055669 1.088401 4.335508 3.413439 3.364530 2.156377 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0.51608 0.28943 0.51649 0.28055 0.51225 0.24486 0.51540 0.27535 0.51593 0.27058 0.51540 0.27535 0.51593 0.27058 0.51225 0.24487 0.51954 0.24454 0.51954 0.24453 0.52163 0.24790 0.52163 0.24790 0.51951 0.26301 0.51951 0.26301 0.50597 0.21123 0.49781 0.19049 0.50597 0.21123 0.49781 0.19049 0.48427 0.15696 0.48428 0.15696 0.0030 1.9255 0.0037 1.9255 -142.2110 -121.0596 -113.4272 0.0639 -17.3914 0.0153 -16.6451 4.5063 12.1388 0.0639 -17.3914 0.0153 0.4620 79.8494 -0.2056 0.1853 41.4438 -0.2095 -0.0058 56.6623 -0.1589 -29.7631 -4698.1466 -3620.7072 -960.8389 1.8520 -345.3484 0.6806 -2.6706 -115.1667 -1.4718 -1286.0770 -834.8208 -658.9158 -0.4165 -65.4937 0.1125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:11,12,7,8,15,16,19,20,13,14,9,10,5,6,17,18,21,22,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:46OONNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s9;s10;s3s13;s4s14;s15;s16;s1s17s19;s2s18s20;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s19;s20;s3;s3;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.738628 0.000000 2.695402 6.401801 0.000000 6.407071 2.695449 6.041462 0.000000 5.787434 6.504679 5.032059 5.907311 0.000000 6.502300 5.787344 5.903363 5.031923 1.581098 0.000000 6.547989 8.035613 6.073203 7.339718 1.556897 2.619636 0.000000 8.033816 6.546125 7.336844 6.069815 2.619923 1.557051 3.025705 0.000000 4.254247 6.385155 3.766121 5.490651 1.533794 2.551614 2.557303 3.950269 0.000000 6.381776 4.254225 5.484072 3.766107 2.552129 1.533715 3.950353 2.556964 3.023045 0.000000 6.410897 8.943389 5.863402 8.367919 2.592162 4.005005 1.543943 4.495354 3.038592 5.140272 0.000000 8.939948 6.405871 8.362302 5.855480 4.005208 2.592293 4.495503 1.543914 5.139912 3.037485 6.002509 0.000000 3.700445 5.960794 2.474152 5.428090 2.558217 3.554997 3.683302 4.945874 1.414306 3.498452 3.792762 6.097385 0.000000 5.961022 3.700430 5.424464 2.474141 3.557700 2.558081 4.947489 3.680961 3.502427 1.414289 6.100487 3.787606 3.860837 0.000000 3.775122 7.113704 4.240313 5.694894 2.567936 3.215558 3.105394 4.599018 1.417924 3.828158 3.569468 5.618327 2.437713 3.922454 0.000000 7.108143 3.775138 5.685421 4.240344 3.214650 2.567899 4.598296 3.106526 3.826122 1.417910 5.617103 3.570626 3.916060 2.437705 4.911912 0.000000 2.398999 6.324330 1.392331 5.582553 3.877710 4.760002 4.877848 6.234827 2.477888 4.567807 4.810035 7.286771 1.419511 4.554454 2.848598 5.040695 0.000000 6.325724 2.398997 5.579238 1.392322 4.763055 3.877610 6.236903 4.875321 4.572472 2.477893 7.290739 4.803961 4.555437 1.419514 5.047793 2.848637 5.020143 0.000000 2.497594 7.429059 3.718763 5.842261 3.868350 4.497606 4.436888 5.950653 2.457302 4.818389 4.616983 6.879230 2.812877 4.599889 1.415551 5.848058 2.462975 5.470637 0.000000 7.424473 2.497598 5.832892 3.718789 4.497904 3.868288 5.950811 4.436915 4.818097 2.457271 6.879501 4.615971 4.595121 2.812847 5.849719 1.415555 5.464605 2.462989 6.559551 0.000000 1.420986 7.066772 2.426147 5.787000 4.369622 5.125703 5.160150 6.642188 2.835883 5.123642 5.138334 7.610151 2.437727 4.876173 2.444312 5.899392 1.425792 5.456101 1.404945 6.391571 0.000000 7.065444 1.420980 5.780691 2.426173 5.127682 4.369536 6.643566 5.158627 5.126240 2.835866 7.612764 5.134158 4.874763 2.437708 5.904097 2.444338 5.453408 1.425796 6.394950 1.404955 6.192582 0.000000 6.195553 6.276512 4.941659 6.151586 1.110697 2.180031 2.160918 2.920292 2.151314 2.707050 2.823319 4.324382 2.597297 3.899888 3.452549 2.839363 4.015330 4.897098 4.606905 4.081429 4.822936 4.947818 0.000000 6.273230 6.195154 6.146799 4.940950 2.179781 1.110696 2.919678 2.161053 2.706091 2.151181 4.324015 2.823895 3.896660 2.596735 2.840109 3.452590 4.893249 4.014793 4.080608 4.606783 4.945008 4.822588 3.073361 0.000000 6.544664 8.454176 6.516410 7.416332 2.194605 2.842359 1.109686 3.259547 2.865672 4.288592 2.181935 4.531054 4.186611 5.069612 2.890262 5.193356 5.212419 6.442653 4.214284 6.531810 5.196518 7.056939 3.084677 2.709841 0.000000 7.613836 8.317084 6.967072 7.822153 2.184859 2.843670 1.106295 2.647918 3.503420 4.202308 2.166793 4.117640 4.547430 5.362553 4.144908 4.666631 5.833532 6.635292 5.508510 6.069932 6.214119 6.912579 2.469895 3.307924 1.773940 0.000000 8.316289 7.612181 7.821279 6.963778 2.844271 2.184979 2.648398 1.106303 4.202561 3.503134 4.117993 2.166768 5.362302 4.545263 4.666908 4.145966 6.634664 5.831197 6.069752 5.508679 6.912021 6.212813 3.308906 2.469667 2.683608 2.097942 0.000000 8.453052 6.543745 7.414434 6.514225 2.842461 2.194735 3.259218 1.109694 4.288588 2.865821 4.530375 2.181854 5.068586 4.185246 5.193854 2.891915 6.441324 5.210937 6.531773 4.214987 7.056102 5.195872 2.710367 3.084762 3.799453 2.682940 1.774024 0.000000 5.481286 8.964857 5.188778 8.215129 2.879879 4.346482 2.199730 5.136820 2.729336 5.355918 1.103985 6.592989 3.366606 6.113355 3.011760 5.945092 4.122008 7.258546 3.814703 7.109422 4.291641 7.685782 3.244053 4.506995 2.542007 3.096123 4.840680 5.292343 0.000000 6.696174 8.784216 5.703913 8.539540 2.841715 4.318527 2.197953 4.751674 3.360691 5.246830 1.107033 6.294834 3.763596 6.318564 4.212374 5.444604 4.846511 7.385107 5.190603 6.637446 5.452814 7.503896 2.623289 4.868278 3.108726 2.542151 4.534524 4.533239 1.783875 0.000000 7.253816 9.988338 6.874540 9.361044 3.549947 4.812448 2.197405 5.066681 4.068537 6.073297 1.106126 6.533674 4.877871 7.048775 4.398913 6.569067 5.826371 8.290520 5.411443 7.875247 6.036488 8.637506 3.811845 5.044954 2.531972 2.491268 4.477351 5.110087 1.790227 1.787867 0.000000 8.779763 6.689686 8.532770 5.693848 4.318694 2.841563 4.752153 2.197940 5.246179 3.358766 6.295326 1.107027 6.314785 3.756918 5.445809 4.212575 7.380206 4.838760 6.636798 5.188560 7.500460 5.447333 4.868525 2.623683 4.534332 4.534534 2.542374 3.108676 6.768457 6.750668 6.794998 0.000000 9.985215 7.248644 9.356286 6.865934 4.812614 3.550014 5.066671 2.197287 6.072969 4.067717 6.533456 1.106121 7.046264 4.872772 6.569867 4.400752 8.287163 5.820139 7.874788 5.411036 8.635156 6.032419 5.045460 3.812089 5.110507 4.476882 2.490914 2.532019 7.242783 6.794247 6.931093 1.787900 0.000000 8.960990 5.475617 8.207962 5.180589 4.346637 2.880277 5.136807 2.199691 5.355631 2.728489 6.592738 1.103975 6.109447 3.361550 5.947014 3.013007 7.253683 4.115535 7.109643 3.813381 7.682924 4.286886 4.507097 3.245258 5.292984 4.840087 3.096078 2.541634 7.126193 6.767658 7.242736 1.783873 1.790237 0.000000 4.570072 5.655465 2.719844 5.636794 2.749389 3.733119 3.939235 4.945024 2.172672 3.489986 4.007267 6.119147 1.097570 4.081696 3.431439 3.492271 2.172993 4.618708 3.910372 4.093065 3.432003 4.608352 2.323828 4.343431 4.666084 4.609699 5.466899 4.831154 3.802066 3.682483 5.104500 6.516484 7.003943 6.030402 0.000000 5.658273 4.570086 5.635880 2.719853 3.736588 2.749207 4.947217 3.936112 3.495754 2.172638 6.123381 4.000815 4.083909 1.097574 3.501201 3.431417 4.620283 2.173011 4.100583 3.910348 4.612373 3.432003 4.347202 2.322965 4.832631 5.467170 4.606587 4.664095 6.036076 6.521387 7.007299 3.673960 5.097776 3.796234 4.563064 0.000000 4.664569 7.691780 5.335666 6.109270 2.785120 3.167625 2.933001 4.336963 2.187679 4.087983 3.622540 5.270707 3.437413 4.212323 1.095691 5.302679 3.944184 5.478785 2.172719 6.355442 3.430736 6.426249 3.839241 2.522394 2.344010 3.890416 4.205834 5.088843 3.220056 4.465172 4.255898 4.958116 6.154293 5.765717 4.345445 3.626374 0.000000 7.684316 4.664618 6.098336 5.335699 3.164619 2.785084 4.334764 2.936160 4.083409 2.187647 5.266839 3.627057 4.203778 3.437388 5.300137 1.095692 5.469841 3.944223 6.351399 2.172766 6.419477 3.430786 2.518436 3.839462 5.087482 4.205008 3.893221 2.347982 5.760683 4.953548 6.151404 4.468518 4.261637 3.224683 3.615336 4.345390 5.647521 0.000000 2.758272 8.198512 4.595967 6.348292 4.750584 5.246411 5.136834 6.635356 3.452834 5.642698 5.321554 7.459481 3.911723 5.285841 2.184351 6.775203 3.455338 6.152567 1.098855 7.478326 2.171211 7.206192 5.584925 4.643067 4.707968 6.199648 6.658788 7.323434 4.483006 6.018719 5.976673 7.073606 8.438281 7.750599 5.009223 4.605077 2.502240 7.316230 0.000000 8.192661 2.758267 6.337489 4.595994 5.246046 4.750544 6.635079 5.137525 5.641384 3.452806 7.458830 5.321775 5.280055 3.911694 6.775756 2.184352 6.145378 3.455346 7.477183 1.098856 7.201643 2.171214 4.643002 5.584894 7.323203 6.658933 6.200480 4.709315 7.749108 7.073122 8.438051 6.017910 5.977793 4.482932 4.596510 5.009200 7.319202 2.502304 8.437719 0.000000 3.707699 6.118561 1.014530 6.197109 5.163200 6.035541 6.266254 7.372734 4.117014 5.498124 6.043703 8.407726 2.712086 5.578131 4.859480 5.441602 2.102771 5.619134 4.555821 5.479292 3.355202 5.565579 4.854231 6.446326 6.854820 7.053203 7.929220 7.304695 5.505941 5.705769 7.076865 8.700322 9.360747 8.178534 2.531601 5.972931 5.945180 5.764721 5.502086 5.825859 0.000000 2.294197 6.938430 1.016070 6.427412 5.920306 6.749657 6.911050 8.224652 4.560648 6.316790 6.656790 9.203894 3.376672 6.096874 4.796365 6.586373 2.083907 6.163291 3.997821 6.651001 2.597715 6.446786 5.911274 6.887376 7.263454 7.852726 8.689412 8.362572 5.884528 6.560766 7.624364 9.300059 10.223490 9.044119 3.727574 6.206887 5.871222 7.061912 4.695680 7.165359 1.757695 0.000000 6.126726 3.707765 6.199738 1.014530 6.040093 5.163051 7.376119 6.262345 5.506018 4.116987 8.414350 6.034796 5.583515 2.712061 5.452825 4.859500 5.624791 2.102764 5.491114 4.555843 5.574494 3.355232 6.451644 4.853368 7.306987 7.930210 7.049295 6.852226 8.187212 8.708127 9.366325 5.694362 7.066997 5.497064 5.975533 2.531587 5.777134 5.945193 5.839339 5.502115 6.511540 6.498369 0.000000 6.944090 2.294302 6.427636 1.016068 6.753666 5.920212 8.227690 6.907734 6.323364 4.560666 9.209815 6.648806 6.100684 3.376679 6.595707 4.796445 6.166873 2.083919 6.660398 3.997902 6.453335 2.597787 6.892341 5.910610 8.364578 8.690489 7.849513 7.261349 9.051547 9.307260 10.228602 6.550682 7.615576 5.876145 6.208005 3.727591 7.072640 5.871316 7.176245 4.695767 6.495788 6.750902 1.757701 0.000000 0.987324 8.375843 3.679035 6.782873 6.253885 6.895031 6.890071 8.409574 4.735035 6.883227 6.785495 9.260445 4.426142 6.379008 3.973352 7.744150 3.244444 6.810933 2.570069 8.113345 1.995758 7.688165 6.793819 6.516647 6.731764 7.977710 8.613680 8.929278 5.817601 7.202764 7.542976 8.990712 10.301729 9.345592 5.379737 5.916920 4.692765 8.348935 2.411513 8.943677 4.692392 3.254828 6.363322 7.360642 0.000000 8.374439 0.987324 6.776207 3.679077 6.896826 6.253801 8.410967 6.888731 6.885571 4.735010 9.263074 6.781528 6.377629 4.426122 7.748541 3.973365 6.808243 3.244443 8.116602 2.570079 7.688139 1.995756 6.519264 6.793509 8.930134 8.614403 7.976591 6.731284 9.348307 8.994228 10.304231 7.197483 7.539061 5.812992 5.913001 5.379742 8.355328 4.692822 8.948174 2.411516 6.353688 7.353566 4.692454 3.254929 9.074570 0.000000 0.2980836 0.2313605 0.1566809 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= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14550 LenP2D= 45771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.11D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 256 256 256 258 258 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -958.510390800788 -958.628217507637 -0.117826706849 -958.915076622919 -0.286859115282 -958.937164904245 -0.022088281326 -958.995918953188 -0.058754048944 -958.998138056978 -0.002219103790 -958.998260938893 -0.000122881915 -958.998297416258 -0.000036477365 -958.998299541770 -0.000002125512 -958.997993327087 0.000306214683 -958.997994263540 -0.000000936453 -958.997994186990 0.000000076549 -958.997994302771 -0.000000115781 -958.997994305284 -0.000000002513 -958.997994305689 -0.000000000405 -958.997994305783 -0.000000000095 -958.997994305776 0.000000000007 -958.997994306 17 9.549514569341e+02 -5.925307087581e+03 2.166249674143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16236142e-03 7.57554777e-01 1.44988195e-03 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012370331 0.020675340 -0.001699387 -0.012305966 0.020705450 0.001777093 -0.006827461 0.002934514 -0.014083238 0.006837249 0.002859366 0.014094782 0.000580659 -0.004542964 -0.000935387 -0.000589860 -0.004514627 0.000919987 -0.004207648 -0.006221204 0.000725070 0.004179412 -0.006237631 -0.000756805 -0.004521778 -0.004926030 0.011802420 0.004517037 -0.004896145 -0.011815144 0.006591117 -0.000512561 -0.001182718 -0.006608432 -0.000489328 0.001174409 0.000821137 -0.001095616 -0.003679174 -0.000812792 -0.001108763 0.003681784 -0.000086027 -0.004836292 -0.006957361 0.000069430 -0.004866757 0.006936411 0.008292136 0.005082279 0.005605784 -0.008281221 0.005128303 -0.005591828 -0.002497034 -0.003438582 0.000095843 0.002482885 -0.003441418 -0.000111612 -0.004220299 -0.002862659 0.011093512 0.004212539 -0.002834123 -0.011101571 0.000852879 0.000563651 -0.005631758 -0.000853206 0.000542446 0.005638189 -0.000156287 0.001379112 -0.000783410 0.004586651 0.001574959 0.000750364 -0.004587511 0.001584155 -0.000747472 0.000159838 0.001378321 0.000790617 0.001984831 0.003602765 -0.000912476 -0.002697301 -0.000932392 0.006779482 0.003910104 -0.005895675 -0.001496636 0.002690917 -0.000916946 -0.006783544 -0.003927548 -0.005890737 0.001474967 -0.001957612 0.003605932 0.000932722 -0.001138847 -0.001320823 0.005045299 0.001135409 -0.001307690 -0.005051974 -0.000740581 -0.003824116 -0.003811552 0.000730849 -0.003841646 0.003796003 0.002732143 0.002613813 -0.007432584 -0.002724729 0.002594040 0.007442289 -0.004380403 -0.004126674 0.011385305 0.007718644 0.004780987 -0.003692739 0.004368614 -0.004097170 -0.011399794 -0.007705776 0.004791079 0.003709941 0.000675031 0.001291992 -0.001243651 -0.000671523 0.001290060 0.001249538 0.020705450 0.005519486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -959.013342247618 -959.013593092330 -0.000250844712 -959.013592851403 0.000000240927 -959.013612920775 -0.000020069372 -959.013611952867 0.000000967908 -959.013613775454 -0.000001822587 -959.013613967111 -0.000000191657 -959.013614014200 -0.000000047090 -959.013614014802 -0.000000000602 -959.013614015007 -0.000000000205 -959.013614014968 0.000000000039 -959.013614015 11 9.540945495340e+02 -5.873646937222e+03 2.141183813602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.783916 -18.783885 -13.989734 -13.989693 -9.945047 -9.945011 -9.933951 -9.933911 -9.893673 -9.893636 -9.890786 -9.890726 -9.888507 -9.888486 -9.879962 -9.879928 -9.879724 -9.879718 -9.879287 -9.879258 -9.866913 -9.866905 -0.957243 -0.957211 -0.822772 -0.822587 -0.760257 -0.746851 -0.719910 -0.685846 -0.659401 -0.654030 -0.646576 -0.644552 -0.615747 -0.572103 -0.556122 -0.551557 -0.540204 -0.530825 -0.509640 -0.486649 -0.478187 -0.477051 -0.461064 -0.459768 -0.438175 -0.436837 -0.405694 -0.398273 -0.386963 -0.380973 -0.378782 -0.374243 -0.370465 -0.366544 -0.363411 -0.349242 -0.348763 -0.341900 -0.334310 -0.333067 -0.321021 -0.307345 -0.301216 -0.295861 -0.294632 -0.292557 -0.290147 -0.281648 -0.277954 -0.272830 -0.270152 -0.258670 -0.255953 -0.250368 -0.244348 -0.189441 -0.186915 -0.150866 -0.148573 -0.014484 -0.009074 -0.001136 0.000916 0.034282 0.035105 0.083250 0.083369 0.092500 0.093078 0.098286 0.103346 0.112638 0.117670 0.125348 0.126411 0.136287 0.139447 0.139801 0.143880 0.151769 0.158203 0.158439 0.167359 0.169597 0.173061 0.182839 0.186375 0.188685 0.190016 0.192289 0.204675 0.207873 0.208728 0.215565 0.220006 0.222573 0.228087 0.233750 0.235417 0.245606 0.251755 0.254462 0.255867 0.263567 0.270832 0.277291 0.280875 0.286730 0.296027 0.311733 0.315555 0.319928 0.324709 0.339941 0.346518 0.348829 0.352575 0.359111 0.362343 0.368526 0.375653 0.377842 0.383021 0.387061 0.395523 0.396746 0.405800 0.410545 0.410910 0.415743 0.421911 0.425206 0.432899 0.436239 0.441452 0.459788 0.460477 0.461250 0.467185 0.469628 0.485023 0.486791 0.489574 0.506081 0.509044 0.522462 0.529102 0.535016 0.537889 0.544485 0.560619 0.569254 0.577677 0.591935 0.613413 0.614657 0.622249 0.631430 0.639361 0.663613 0.671704 0.682096 0.687466 0.694801 0.714425 0.721749 0.724370 0.730164 0.739848 0.746934 0.752966 0.773208 0.815041 0.824274 0.827537 0.845907 0.858854 0.886598 0.888026 0.910822 0.916786 0.932841 0.933687 0.937435 0.952978 0.960291 0.976707 0.985157 0.993430 1.024719 1.025211 1.035554 1.045824 1.086561 1.089874 1.099720 1.103736 1.121037 1.124244 1.131246 1.135978 1.143729 1.147494 1.163962 1.172818 1.185268 1.205024 1.213549 1.213743 1.237752 1.251180 1.263340 1.328362 1.331444 1.354130 1.413481 1.425107 1.447136 1.472705 1.500340 1.501814 1.595645 1.757084 1.757299 22.315965 22.354060 22.542189 22.577445 22.593707 22.601949 22.611619 22.625116 22.669113 22.677551 22.682481 22.684661 22.714677 22.737291 22.740462 22.749150 22.804287 22.821729 31.514127 31.515555 41.532248 41.533714 29.117374 29.117374 22.047048 22.047049 15.955920 15.955920 15.956017 15.956043 15.954805 15.954806 15.958178 15.956974 15.954676 15.955109 15.953760 15.953925 15.957839 15.958034 15.954711 15.954760 15.957243 15.957258 2.569245 2.569249 1.885523 1.889960 1.457690 1.572279 1.475412 1.448758 1.564905 1.632712 1.670027 1.711376 1.550382 1.538930 1.465428 1.430737 1.454881 1.534736 1.530035 1.350165 1.523959 1.617030 1.373845 1.377930 1.322700 1.549359 1.350788 1.228705 1.011107 1.361768 1.395936 1.280316 1.231422 1.181555 1.284978 1.256306 1.294430 1.183216 1.457472 1.420050 1.531485 1.528928 1.308078 1.490376 1.607028 1.553493 1.207302 1.554130 1.710436 1.159996 1.484398 1.213441 1.354141 1.334417 1.346603 1.439645 1.447316 1.611226 1.624710 1.463155 1.516738 1.613588 1.640897 1.478010 1.482472 1.365836 1.371965 1.185494 1.274192 1.106815 1.276380 1.271345 1.310294 1.456215 1.738680 1.260897 1.278476 1.275582 1.117925 1.239701 1.786613 1.129316 1.572327 1.321528 1.308202 1.182367 1.336209 1.354996 1.325427 1.092773 1.421377 1.274992 1.258627 1.498167 1.355775 1.353996 1.379597 1.152878 1.276893 1.477458 1.773196 1.480718 1.650299 1.387292 1.275681 1.264188 1.079096 1.142905 1.551640 1.361840 1.508407 1.410691 1.282673 1.564831 1.354705 1.501017 1.567112 1.627793 1.517520 1.744674 1.837386 1.620019 1.703804 1.994138 2.004152 1.845536 2.084364 2.344790 2.340804 2.246289 1.832157 2.201255 2.519902 2.112932 1.871008 2.235929 2.313325 2.273691 1.741833 1.803789 2.243017 2.235328 1.931775 2.251559 2.181201 1.941744 1.858042 2.028235 1.966589 2.029678 1.916169 2.134855 2.372783 2.183419 2.249643 2.533666 2.067085 2.026880 3.169746 2.618708 2.598790 2.725971 2.276776 2.003089 2.553575 2.656655 2.448973 2.555291 2.267406 2.385664 2.225657 2.175068 2.461643 2.579407 2.501464 2.663888 2.391877 3.183462 3.228631 2.837328 3.048945 2.976531 2.964499 2.917738 2.803713 2.917626 3.047858 2.977080 2.952882 2.859600 2.856296 3.019179 3.003226 2.853232 2.837284 2.586789 2.669416 2.831535 2.631727 2.681054 2.716855 2.961444 2.893025 2.723681 2.746575 2.811818 2.780279 2.661415 2.684021 2.730959 3.038866 2.676832 2.758677 2.862830 2.764553 3.005143 2.870317 2.864900 3.138079 3.290608 3.412709 3.118162 5.044909 5.069584 57.410030 57.406475 57.417649 57.412733 57.408836 57.408231 57.409163 57.407904 57.394062 57.392724 57.389262 57.391813 57.398521 57.390527 57.399953 57.387555 57.383128 57.386405 80.070894 80.070906 105.844838 105.844571 9.540945495340D+02 PT4259.300S Sun Dec 3 15:26:18 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 44 45 46 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.461915 -0.461915 -0.640262 -0.640261 -0.252643 -0.252617 -0.410716 -0.410714 0.644545 0.644534 -0.724871 -0.724867 -0.598986 -0.599016 -0.444779 -0.444764 0.243212 0.243210 -0.418077 -0.418081 0.161271 0.161275 0.203007 0.202999 0.202962 0.194488 0.194485 0.202959 0.242884 0.209250 0.213492 0.209248 0.213492 0.242881 0.235918 0.235928 0.230469 0.230467 0.217472 0.217475 0.282807 0.311704 0.282807 0.311704 0.358769 0.358769 0.00000 -9.94501 -9.93395 -9.93391 -9.89367 -9.89364 -9.89079 -9.89073 -9.88851 -9.88849 -9.87996 -9.87993 -9.87972 -9.87972 -9.87929 -9.87926 -9.86691 -9.86691 -0.95724 -0.95721 -0.82277 -0.82259 -0.76026 -0.74685 -0.71991 -0.68585 -0.65940 -0.65403 -0.64658 -0.64455 -0.61575 -0.57210 -0.55612 -0.55156 -0.54020 -0.53083 -0.50964 -0.48665 -0.47819 -0.47705 -0.46106 -0.45977 -0.43818 -0.43684 -0.40569 -0.39827 -0.38696 -0.38097 -0.37878 -0.37424 -0.37047 -0.36654 -0.36341 -0.34924 -0.34876 -0.34190 -0.33431 -0.33307 -0.32102 -0.30734 -0.30122 -0.29586 -0.29463 -0.29256 -0.29015 -0.28165 -0.27795 -0.27283 -0.27015 -0.25867 -0.25595 -0.25037 -0.24435 -0.18944 -0.18691 -0.15087 -0.14857 -0.01448 -0.00907 -0.00114 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6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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H H H H H H H H H H H H H -0.475176 -0.475166 -0.702363 -0.702366 -0.249143 -0.249124 -0.420136 -0.419914 0.646152 0.646447 -0.712676 -0.712641 -0.638201 -0.638524 -0.459170 -0.459204 0.370065 0.370128 -0.368810 -0.368791 0.093242 0.093211 0.208232 0.208359 0.196173 0.210743 0.210672 0.196230 0.241743 0.205083 0.207153 0.205070 0.207146 0.241733 0.224789 0.224751 0.224176 0.224235 0.205584 0.205596 0.301033 0.334601 0.301041 0.334613 0.356698 0.356703 0.00000 -1.44652041e-03 6.39479929e-01 3.01172974e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0037 1.6254 0.0008 1.6254 -132.5458 -123.7772 -110.4956 0.0166 -11.8892 0.0031 -10.2729 -1.5043 11.7772 0.0166 -11.8892 0.0031 0.5147 68.1156 -0.2145 -0.0063 62.0533 -0.3178 -0.0532 62.1834 -0.2373 -13.2403 -4920.6620 -3662.1739 -903.3503 2.4452 -198.9886 1.2754 -3.0184 16.5048 -1.9758 -1329.6698 -771.8383 -663.6737 -0.9620 17.3779 0.0722 0 -959.013614 4.898E-9 6.92E-5 -7.637662,-1.1184332,8.7560952,0.0123173,-8.8393571,0.002319 C01 [X(C18H24N2O2)] -0.0014465 0.6394799 0.0003012 @ 0.000105355 0.000034571 0.000064703 -0.000104323 0.000036535 -0.000062952 -0.000023927 0.000080941 0.000149741 0.000026672 0.000083639 -0.000147583 -0.000110308 -0.000008977 -0.000168789 0.000113160 -0.000005261 0.000168295 -0.000183161 -0.000111373 -0.000026904 0.000177181 -0.000112918 0.000025355 -0.000022075 -0.000024607 0.000201911 0.000023008 -0.000024192 -0.000203473 0.000141654 0.000084195 0.000028358 -0.000142748 0.000086697 -0.000029417 0.000034059 -0.000041217 -0.000143661 -0.000033351 -0.000042272 0.000144071 0.000093293 0.000070820 -0.000067850 -0.000095404 0.000071664 0.000069011 0.000006754 -0.000082253 -0.000037338 -0.000008020 -0.000080128 0.000039071 -0.000035129 -0.000111405 0.000040209 0.000036251 -0.000112104 -0.000039559 -0.000102957 0.000022812 0.000011595 0.000104574 0.000023850 -0.000012753 -0.000001406 -0.000034410 0.000035998 0.000002167 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AuxInfo=1/0/N:11,12,7,8,15,16,19,20,13,14,9,10,5,6,17,18,21,22,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:46OONNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s9;s10;s3s13;s4s14;s15;s16;s1s17s19;s2s18s20;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s19;s20;s3;s3;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000223312 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:11,12,7,8,15,16,19,20,13,14,9,10,5,6,17,18,21,22,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:46OONNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s9;s10;s3s13;s4s14;s15;s16;s1s17s19;s2s18s20;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s19;s20;s3;s3;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13271.inp" -scrdir="/scratch/" chk=000223312-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223312 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000600 0.000108 0.078978 0.025428 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.930213e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1819.3549609069 268 624 268 81 81 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:11,12,7,8,15,16,19,20,13,14,9,10,5,6,17,18,21,22,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:46OONNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s9;s10;s3s13;s4s14;s15;s16;s1s17s19;s2s18s20;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s19;s20;s3;s3;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.738628 0.000000 2.695402 6.401801 0.000000 6.407071 2.695450 6.041463 0.000000 5.787434 6.504679 5.032059 5.907311 0.000000 6.502300 5.787344 5.903363 5.031922 1.581099 0.000000 6.547989 8.035613 6.073202 7.339718 1.556897 2.619636 0.000000 8.033816 6.546125 7.336844 6.069815 2.619924 1.557051 3.025706 0.000000 4.254247 6.385155 3.766121 5.490651 1.533794 2.551614 2.557302 3.950269 0.000000 6.381776 4.254225 5.484072 3.766107 2.552129 1.533715 3.950353 2.556964 3.023045 0.000000 6.410897 8.943389 5.863402 8.367919 2.592162 4.005006 1.543943 4.495354 3.038592 5.140272 0.000000 8.939949 6.405872 8.362302 5.855480 4.005208 2.592293 4.495503 1.543914 5.139911 3.037484 6.002509 0.000000 3.700444 5.960794 2.474152 5.428090 2.558217 3.554997 3.683302 4.945875 1.414306 3.498453 3.792761 6.097385 0.000000 5.961022 3.700430 5.424464 2.474141 3.557700 2.558081 4.947489 3.680961 3.502426 1.414289 6.100486 3.787607 3.860837 0.000000 3.775122 7.113704 4.240313 5.694894 2.567937 3.215558 3.105394 4.599019 1.417925 3.828158 3.569468 5.618327 2.437713 3.922454 0.000000 7.108143 3.775137 5.685421 4.240343 3.214651 2.567899 4.598296 3.106526 3.826122 1.417910 5.617103 3.570626 3.916060 2.437705 4.911911 0.000000 2.398999 6.324329 1.392331 5.582553 3.877710 4.760002 4.877849 6.234827 2.477889 4.567807 4.810035 7.286771 1.419511 4.554454 2.848599 5.040694 0.000000 6.325725 2.398997 5.579238 1.392323 4.763056 3.877609 6.236903 4.875321 4.572472 2.477893 7.290739 4.803962 4.555437 1.419514 5.047793 2.848636 5.020143 0.000000 2.497594 7.429059 3.718764 5.842260 3.868351 4.497606 4.436888 5.950653 2.457303 4.818389 4.616983 6.879230 2.812877 4.599889 1.415551 5.848058 2.462976 5.470637 0.000000 7.424474 2.497598 5.832892 3.718789 4.497904 3.868287 5.950811 4.436915 4.818097 2.457271 6.879501 4.615971 4.595121 2.812847 5.849719 1.415555 5.464605 2.462988 6.559551 0.000000 1.420986 7.066772 2.426147 5.787000 4.369622 5.125703 5.160149 6.642188 2.835883 5.123643 5.138333 7.610151 2.437726 4.876173 2.444312 5.899391 1.425792 5.456101 1.404945 6.391571 0.000000 7.065445 1.420980 5.780692 2.426173 5.127682 4.369536 6.643566 5.158627 5.126239 2.835866 7.612763 5.134158 4.874763 2.437709 5.904097 2.444337 5.453408 1.425796 6.394950 1.404955 6.192583 0.000000 6.195553 6.276511 4.941659 6.151586 1.110697 2.180031 2.160918 2.920293 2.151313 2.707050 2.823319 4.324382 2.597297 3.899888 3.452549 2.839363 4.015330 4.897098 4.606904 4.081430 4.822936 4.947818 0.000000 6.273230 6.195154 6.146799 4.940950 2.179781 1.110696 2.919678 2.161053 2.706091 2.151182 4.324015 2.823896 3.896660 2.596735 2.840108 3.452590 4.893249 4.014794 4.080608 4.606783 4.945008 4.822589 3.073361 0.000000 6.544664 8.454177 6.516410 7.416332 2.194605 2.842360 1.109686 3.259548 2.865672 4.288593 2.181935 4.531055 4.186611 5.069612 2.890262 5.193357 5.212420 6.442653 4.214284 6.531810 5.196519 7.056939 3.084677 2.709841 0.000000 7.613836 8.317083 6.967072 7.822153 2.184858 2.843670 1.106295 2.647918 3.503420 4.202308 2.166793 4.117640 4.547430 5.362553 4.144909 4.666631 5.833532 6.635292 5.508510 6.069932 6.214119 6.912579 2.469895 3.307924 1.773940 0.000000 8.316289 7.612182 7.821279 6.963778 2.844271 2.184979 2.648398 1.106304 4.202560 3.503134 4.117992 2.166768 5.362302 4.545263 4.666907 4.145966 6.634664 5.831198 6.069752 5.508679 6.912021 6.212814 3.308906 2.469667 2.683608 2.097942 0.000000 8.453052 6.543745 7.414435 6.514225 2.842461 2.194736 3.259218 1.109694 4.288588 2.865821 4.530375 2.181854 5.068586 4.185247 5.193855 2.891915 6.441324 5.210938 6.531773 4.214988 7.056102 5.195872 2.710367 3.084762 3.799453 2.682939 1.774025 0.000000 5.481285 8.964856 5.188777 8.215128 2.879878 4.346482 2.199730 5.136820 2.729336 5.355918 1.103985 6.592989 3.366605 6.113355 3.011760 5.945092 4.122008 7.258546 3.814703 7.109422 4.291640 7.685781 3.244053 4.506994 2.542007 3.096123 4.840680 5.292343 0.000000 6.696174 8.784215 5.703912 8.539540 2.841715 4.318527 2.197953 4.751674 3.360691 5.246830 1.107033 6.294834 3.763596 6.318564 4.212375 5.444604 4.846511 7.385107 5.190603 6.637447 5.452814 7.503896 2.623289 4.868278 3.108726 2.542150 4.534524 4.533239 1.783875 0.000000 7.253815 9.988337 6.874540 9.361044 3.549947 4.812449 2.197404 5.066681 4.068537 6.073297 1.106126 6.533674 4.877871 7.048775 4.398913 6.569067 5.826371 8.290520 5.411442 7.875247 6.036487 8.637506 3.811845 5.044954 2.531971 2.491268 4.477350 5.110087 1.790227 1.787867 0.000000 8.779764 6.689686 8.532770 5.693848 4.318694 2.841563 4.752153 2.197941 5.246179 3.358766 6.295326 1.107027 6.314786 3.756918 5.445809 4.212575 7.380206 4.838760 6.636798 5.188559 7.500460 5.447332 4.868525 2.623684 4.534333 4.534534 2.542375 3.108677 6.768457 6.750668 6.794999 0.000000 9.985216 7.248645 9.356286 6.865934 4.812614 3.550014 5.066671 2.197287 6.072969 4.067717 6.533456 1.106121 7.046264 4.872772 6.569867 4.400753 8.287163 5.820139 7.874788 5.411036 8.635156 6.032420 5.045460 3.812089 5.110507 4.476882 2.490914 2.532019 7.242783 6.794247 6.931093 1.787900 0.000000 8.960989 5.475617 8.207962 5.180589 4.346637 2.880276 5.136807 2.199691 5.355630 2.728488 6.592738 1.103976 6.109446 3.361550 5.947013 3.013006 7.253683 4.115535 7.109642 3.813380 7.682924 4.286886 4.507097 3.245258 5.292984 4.840086 3.096078 2.541634 7.126193 6.767658 7.242735 1.783873 1.790237 0.000000 4.570072 5.655465 2.719844 5.636794 2.749389 3.733119 3.939234 4.945024 2.172672 3.489986 4.007267 6.119147 1.097571 4.081696 3.431439 3.492271 2.172993 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6.419477 3.430786 2.518436 3.839462 5.087482 4.205007 3.893221 2.347982 5.760683 4.953548 6.151404 4.468517 4.261636 3.224682 3.615337 4.345390 5.647521 0.000000 2.758272 8.198512 4.595967 6.348292 4.750584 5.246411 5.136834 6.635356 3.452835 5.642699 5.321554 7.459481 3.911723 5.285841 2.184351 6.775203 3.455338 6.152567 1.098855 7.478327 2.171212 7.206192 5.584925 4.643067 4.707969 6.199649 6.658788 7.323435 4.483005 6.018719 5.976673 7.073606 8.438281 7.750599 5.009223 4.605078 2.502240 7.316230 0.000000 8.192661 2.758267 6.337489 4.595994 5.246046 4.750543 6.635079 5.137525 5.641384 3.452806 7.458830 5.321775 5.280056 3.911694 6.775755 2.184352 6.145377 3.455346 7.477183 1.098856 7.201642 2.171213 4.643003 5.584895 7.323204 6.658933 6.200480 4.709315 7.749107 7.073122 8.438051 6.017910 5.977794 4.482932 4.596510 5.009199 7.319202 2.502304 8.437720 0.000000 3.707699 6.118561 1.014530 6.197109 5.163200 6.035541 6.266254 7.372735 4.117015 5.498124 6.043703 8.407726 2.712087 5.578131 4.859480 5.441602 2.102771 5.619133 4.555821 5.479292 3.355202 5.565580 4.854232 6.446326 6.854821 7.053203 7.929220 7.304695 5.505942 5.705770 7.076865 8.700322 9.360747 8.178534 2.531601 5.972932 5.945180 5.764722 5.502086 5.825858 0.000000 2.294197 6.938430 1.016070 6.427413 5.920306 6.749657 6.911050 8.224652 4.560648 6.316791 6.656790 9.203895 3.376672 6.096874 4.796365 6.586373 2.083907 6.163291 3.997821 6.651001 2.597715 6.446787 5.911275 6.887376 7.263455 7.852726 8.689413 8.362572 5.884528 6.560766 7.624364 9.300059 10.223490 9.044119 3.727575 6.206887 5.871221 7.061912 4.695680 7.165359 1.757695 0.000000 6.126727 3.707766 6.199738 1.014530 6.040094 5.163051 7.376120 6.262345 5.506018 4.116987 8.414351 6.034796 5.583516 2.712062 5.452825 4.859500 5.624791 2.102764 5.491114 4.555843 5.574494 3.355233 6.451644 4.853368 7.306988 7.930210 7.049295 6.852227 8.187212 8.708127 9.366325 5.694362 7.066997 5.497064 5.975533 2.531587 5.777134 5.945194 5.839339 5.502115 6.511541 6.498369 0.000000 6.944091 2.294303 6.427637 1.016068 6.753666 5.920212 8.227690 6.907734 6.323364 4.560666 9.209815 6.648806 6.100684 3.376679 6.595707 4.796444 6.166873 2.083918 6.660398 3.997902 6.453335 2.597788 6.892341 5.910610 8.364579 8.690488 7.849513 7.261350 9.051546 9.307260 10.228602 6.550682 7.615577 5.876144 6.208005 3.727591 7.072639 5.871316 7.176245 4.695767 6.495788 6.750902 1.757701 0.000000 0.987323 8.375843 3.679035 6.782873 6.253885 6.895031 6.890071 8.409574 4.735035 6.883227 6.785495 9.260445 4.426142 6.379007 3.973352 7.744150 3.244444 6.810933 2.570070 8.113345 1.995758 7.688166 6.793818 6.516647 6.731764 7.977710 8.613680 8.929278 5.817600 7.202764 7.542976 8.990713 10.301729 9.345592 5.379738 5.916921 4.692765 8.348935 2.411513 8.943677 4.692391 3.254827 6.363322 7.360642 0.000000 8.374440 0.987324 6.776208 3.679078 6.896827 6.253801 8.410968 6.888731 6.885571 4.735010 9.263075 6.781529 6.377630 4.426122 7.748542 3.973366 6.808242 3.244443 8.116603 2.570079 7.688139 1.995757 6.519265 6.793510 8.930135 8.614403 7.976592 6.731285 9.348308 8.994228 10.304231 7.197483 7.539062 5.812992 5.913002 5.379742 8.355329 4.692823 8.948174 2.411516 6.353689 7.353566 4.692455 3.254930 9.074570 0.000000 C18H24N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:11,12,7,8,15,16,19,20,13,14,9,10,5,6,17,18,21,22,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:46OONNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s9;s10;s3s13;s4s14;s15;s16;s1s17s19;s2s18s20;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s19;s20;s3;s3;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2980836 0.2313605 0.1566809 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= 16290 NPrTT= 82344 LenC2= 14550 LenP2D= 45771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.11D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 258 258 259 259 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -958.547546082136 -958.659752342121 -0.112206259985 -958.932180429834 -0.272428087713 -958.940777098251 -0.008596668417 -959.010804140861 -0.070027042610 -959.013171613269 -0.002367472408 -959.013312252284 -0.000140639014 -959.013358804013 -0.000046551729 -959.013361568850 -0.000002764838 -959.013626818633 -0.000265249782 -959.013627799122 -0.000000980489 -959.013627685112 0.000000114010 -959.013627877165 -0.000000192053 -959.013627879502 -0.000000002337 -959.013627880127 -0.000000000625 -959.013627880168 -0.000000000041 -959.013627880169 -0.000000000001 -959.013627880 17 9.540945674051e+02 -5.873646955073e+03 2.141183798881e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420893. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 5.11D+02 1.07D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.76D+02 1.72D+00. 138 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 3.59D-01 4.01D-02. 138 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 2.07D-04 1.15D-03. 71 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 2.67D-08 1.03D-05. 5 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 3.10D-12 1.22D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.40D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 631 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.302 0.188 252.867 20.177 -0.019 196.864 297.346 0.570 480.181 65.398 -0.078 425.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5493.800S Sun Dec 3 15:49:35 2017 -18.78391 -18.78388 -13.98973 -13.98969 -9.94505 -9.94501 -9.93395 -9.93391 -9.89367 -9.89364 -9.89078 -9.89072 -9.88850 -9.88849 -9.87996 -9.87993 -9.87972 -9.87972 -9.87929 -9.87926 -9.86691 -9.86690 -0.95724 -0.95721 -0.82277 -0.82259 -0.76026 -0.74686 -0.71991 -0.68585 -0.65940 -0.65403 -0.64658 -0.64455 -0.61574 -0.57210 -0.55612 -0.55156 -0.54020 -0.53083 -0.50964 -0.48665 -0.47819 -0.47705 -0.46107 -0.45977 -0.43817 -0.43684 -0.40569 -0.39827 -0.38696 -0.38097 -0.37878 -0.37424 -0.37047 -0.36654 -0.36341 -0.34924 -0.34876 -0.34189 -0.33431 -0.33306 -0.32102 -0.30735 -0.30122 -0.29586 -0.29463 -0.29256 -0.29015 -0.28165 -0.27795 -0.27283 -0.27015 -0.25867 -0.25596 -0.25037 -0.24435 -0.18944 -0.18692 -0.15087 -0.14857 -0.01448 -0.00908 -0.00114 0.00091 0.03428 0.03510 0.08325 0.08337 0.09250 0.09308 0.09828 0.10335 0.11264 0.11767 0.12535 0.12641 0.13629 0.13945 0.13980 0.14389 0.15177 0.15820 0.15844 0.16735 0.16960 0.17306 0.18284 0.18638 0.18869 0.19002 0.19229 0.20467 0.20787 0.20873 0.21557 0.22000 0.22257 0.22809 0.23377 0.23541 0.24560 0.25176 0.25447 0.25587 0.26357 0.27082 0.27729 0.28087 0.28675 0.29603 0.31173 0.31556 0.31993 0.32470 0.33994 0.34648 0.34880 0.35258 0.35912 0.36233 0.36852 0.37564 0.37784 0.38303 0.38706 0.39552 0.39674 0.40580 0.41057 0.41091 0.41575 0.42191 0.42520 0.43289 0.43623 0.44146 0.45980 0.46048 0.46125 0.46718 0.46965 0.48503 0.48680 0.48958 0.50608 0.50906 0.52247 0.52911 0.53503 0.53789 0.54451 0.56062 0.56926 0.57768 0.59194 0.61343 0.61465 0.62226 0.63142 0.63936 0.66360 0.67171 0.68210 0.68747 0.69479 0.71443 0.72174 0.72435 0.73015 0.73983 0.74693 0.75295 0.77321 0.81503 0.82427 0.82753 0.84589 0.85889 0.88660 0.88803 0.91083 0.91678 0.93284 0.93369 0.93744 0.95299 0.96029 0.97671 0.98516 0.99343 1.02472 1.02521 1.03555 1.04582 1.08653 1.08986 1.09972 1.10373 1.12102 1.12424 1.13125 1.13597 1.14372 1.14749 1.16395 1.17281 1.18527 1.20502 1.21355 1.21373 1.23774 1.25119 1.26333 1.32835 1.33146 1.35414 1.41348 1.42510 1.44713 1.47270 1.50034 1.50182 1.59565 1.75709 1.75731 22.31596 22.35406 22.54219 22.57744 22.59371 22.60195 22.61162 22.62512 22.66911 22.67755 22.68248 22.68466 22.71468 22.73729 22.74046 22.74915 22.80429 22.82173 31.51413 31.51555 41.53225 41.53371 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.475166 -0.475156 -0.702383 -0.702379 -0.248917 -0.248878 -0.420270 -0.420034 0.646008 0.646297 -0.712583 -0.712561 -0.638300 -0.638627 -0.459051 -0.459084 0.370141 0.370202 -0.368800 -0.368779 0.093208 0.093179 0.208168 0.208285 0.196191 0.210749 0.210675 0.196240 0.241722 0.205069 0.207136 0.205057 0.207132 0.241712 0.224822 0.224785 0.224134 0.224190 0.205587 0.205601 0.301031 0.334601 0.301038 0.334611 0.356696 0.356700 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C C C C C C C C C -0.118470 -0.118456 -0.066751 -0.066730 -0.040749 -0.040593 -0.013330 -0.013119 0.646008 0.646297 -0.058656 -0.058659 -0.413479 -0.413842 -0.234917 -0.234894 0.370141 0.370202 -0.163213 -0.163178 0.093208 0.093179 0.00000 -3.39227471e-03 -6.39525588e-01 1.10972156e-03 1.99302065e+02 1.87759469e-01 2.52867458e+02 2.01774603e+01 -1.88347973e-02 1.96863644e+02 -15.1326 -12.3125 -0.0005 0.0001 0.0004 4.9071 17.8477 21.3350 23.5068 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7043 21.3243 22.3786 48.0182 61.7152 73.4499 123.7696 135.7140 141.9917 170.7064 172.3252 175.3346 188.1922 226.1022 226.3305 235.4627 242.4274 280.7191 281.6702 290.2677 296.7336 302.9840 315.0599 329.2378 348.7477 366.8302 397.1670 397.4583 429.8999 430.7191 439.3123 454.4146 471.2334 475.3926 511.8011 551.7729 561.2371 576.2697 590.5189 631.9265 654.0778 704.6496 708.0540 733.9326 734.7118 755.4510 756.1156 774.6171 779.5457 801.4308 823.9877 861.6504 863.8026 872.7311 888.4714 888.9742 913.5136 947.5517 951.6952 995.9419 1023.1510 1031.6735 1032.4380 1055.0200 1073.5487 1088.2465 1088.9399 1091.5347 1098.0523 1109.7383 1155.2999 1155.7413 1177.2254 1182.9579 1218.1294 1232.2031 1232.3808 1244.0344 1244.1466 1295.4487 1300.7929 1302.0278 1316.8053 1320.3620 1325.2639 1328.6108 1331.1152 1334.1615 1386.6360 1387.0182 1412.2960 1413.0866 1451.7185 1452.5327 1468.4103 1468.9305 1470.3650 1470.5922 1485.5947 1485.8765 1517.0297 1517.5675 1607.9478 1608.3475 1612.9203 1612.9393 1636.4911 1638.5702 2952.5687 2962.9483 2971.2885 2973.0362 2973.8752 2975.8433 3027.0006 3033.4462 3062.9273 3063.0337 3083.1307 3083.9514 3101.3414 3101.4408 3115.1787 3115.8927 3138.4236 3138.5357 3568.0209 3568.2597 3608.2899 3608.3899 3715.8045 3715.8381 4.6027 5.3702 4.0763 3.7905 4.5429 2.5844 2.0163 3.8455 2.2627 3.8185 2.1700 2.2201 4.5782 1.6265 3.3520 1.4827 2.6193 1.1286 1.1736 3.6624 3.5282 4.0402 1.5290 1.4324 2.5842 2.8046 3.4334 3.7527 3.6237 2.8934 2.5877 2.5565 1.2503 1.1472 3.5442 3.7488 4.7245 5.6291 4.0205 3.8930 3.1590 2.8906 2.4424 3.0098 2.9871 5.2028 5.2781 1.4616 1.4596 1.4163 1.6102 1.7161 1.7392 1.8706 1.3515 1.3523 2.4359 2.7581 2.0962 4.6242 1.7782 1.7177 1.6787 1.5770 1.9568 2.4052 1.6779 1.7427 2.1486 2.2350 1.2323 1.2077 1.6951 1.5333 1.5419 2.1074 2.1520 1.3000 1.3430 1.3813 1.3895 1.1904 1.9060 2.6626 2.0761 1.3811 1.3758 1.4155 1.2147 1.2113 5.6082 5.4780 3.7686 3.7971 1.0688 1.0654 1.0489 1.0419 1.0644 1.0667 3.6415 3.6952 4.0653 4.3535 1.5901 1.5901 3.4263 3.4788 1.0803 1.0717 1.0623 1.0409 1.0380 1.0695 1.0988 1.0959 1.0994 1.0993 1.0997 1.0993 1.0879 1.0878 1.0910 1.0910 1.0944 1.0945 1.0441 1.0442 1.0662 1.0662 1.1046 1.1046 0.0008 0.0014 0.0012 0.0051 0.0102 0.0082 0.0182 0.0417 0.0269 0.0656 0.0380 0.0402 0.0955 0.0490 0.1012 0.0484 0.0907 0.0524 0.0549 0.1818 0.1830 0.2185 0.0894 0.0915 0.1852 0.2224 0.3191 0.3493 0.3946 0.3163 0.2942 0.3110 0.1636 0.1528 0.5470 0.6725 0.8768 1.1014 0.8260 0.9159 0.7963 0.8456 0.7214 0.9552 0.9500 1.7494 1.7779 0.5167 0.5226 0.5360 0.6441 0.7507 0.7646 0.8394 0.6286 0.6297 1.1977 1.4591 1.1186 2.7024 1.0968 1.0771 1.0543 1.0342 1.3287 1.6782 1.1722 1.2233 1.5263 1.6217 0.9691 0.9504 1.3841 1.2642 1.3480 1.8853 1.9257 1.1854 1.2248 1.3658 1.3852 1.1890 1.9472 2.7349 2.1483 1.4364 1.4363 1.4845 1.3761 1.3730 6.5906 6.4448 4.6795 4.7201 1.3578 1.3545 1.3361 1.3276 1.3840 1.3876 4.9377 5.0139 6.1929 6.6351 2.4372 2.4373 5.4064 5.5031 5.5488 5.5435 5.5257 5.4207 5.4086 5.5803 5.9321 5.9415 6.0768 6.0768 6.1588 6.1601 6.1649 6.1651 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