Gaussian 09 GINC-KIMIK2068 CBGUSER 000223683 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.18009999999987 0 1 AuxInfo=1/0/N:13,18,9,12,11,20,19,8,17,16,5,10,7,15,6,14,4,3,2,1/CRV:6.3,7.3,9.3,10.3,14.3,16.3/rA:46OOOCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s5;s4;s3s6;s8;s11;s12;s3;s14;s14;s15;s15;s16;s17s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26552.inp" -scrdir="/scratch/" chk=000223683.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 000223683 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 16 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 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 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 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 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 4 6 4 7 10 14 5 9 8 21 22 7 10 23 24 25 11 26 27 28 29 30 31 32 12 33 34 13 35 36 37 38 39 15 16 17 18 19 40 20 41 42 43 44 20 45 46 1.4598 1.4419 1.4496 1.4436 1.4562 1.3838 1.5286 1.5134 1.5307 1.1154 1.106 1.544 1.5363 1.1131 1.1056 1.1005 1.5333 1.1066 1.1104 1.0951 1.0989 1.0999 1.1071 1.1029 1.5341 1.1064 1.1165 1.5271 1.1078 1.1078 1.0958 1.0957 1.096 1.4219 1.3953 1.3945 1.4898 1.4025 1.0843 1.4041 1.0897 1.1115 1.1011 1.0961 1.3924 1.0891 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 4 4 10 1 1 1 2 2 5 4 4 4 8 8 21 1 1 1 7 7 10 2 2 2 6 6 24 5 5 5 11 11 26 4 4 4 28 28 29 3 3 3 6 6 31 8 8 8 12 12 33 11 11 11 13 13 35 12 12 12 37 37 38 3 3 15 14 14 17 14 14 19 15 15 20 15 15 15 42 42 43 16 16 20 17 17 19 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 6 7 14 2 5 9 5 9 9 8 21 22 21 22 22 7 10 23 10 23 23 6 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 6 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 37 38 39 38 39 39 15 16 16 17 18 18 19 40 40 20 41 41 42 43 44 43 44 44 20 45 45 19 46 46 109.8254 109.3599 117.7988 103.7675 108.7389 107.6542 111.1254 107.4409 117.2281 111.9579 108.5975 109.5013 110.1329 111.1529 105.2532 104.8291 108.8415 103.8121 115.6897 113.0899 109.6966 105.0495 107.7108 104.9224 113.6204 113.9442 110.8383 111.2598 110.1289 109.1262 110.1262 110.161 105.8953 112.1901 110.5087 110.5871 108.47 107.6894 107.2176 106.3704 109.0588 108.1725 110.128 111.9745 110.9731 111.585 110.1548 109.6062 110.0076 109.7475 105.5638 111.7234 109.8919 109.8473 109.7417 109.7037 105.7591 111.6538 111.1797 111.5954 107.4314 107.3434 107.4065 112.9745 124.9768 122.0462 117.6543 120.6098 121.733 118.631 121.8013 119.5677 120.9912 119.6069 119.4019 110.8202 111.7065 112.6425 106.3115 107.5189 107.5299 120.5016 119.2886 120.2098 120.1755 119.5568 120.2676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 6 6 6 4 4 4 7 7 7 4 4 4 14 14 14 10 10 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 5 5 5 4 4 4 21 21 21 22 22 22 1 1 1 10 10 10 23 23 23 1 1 1 7 7 7 23 23 23 5 5 5 26 26 26 27 27 27 8 8 8 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 3 3 16 16 3 3 15 15 14 14 18 18 14 14 14 17 17 17 14 14 40 40 15 15 41 41 16 16 45 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 4 4 4 6 6 6 4 4 4 7 7 7 10 10 10 14 14 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 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 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 2 5 9 7 10 23 1 5 9 6 24 25 6 31 32 15 16 8 21 22 8 21 22 8 21 22 28 29 30 28 29 30 28 29 30 11 26 27 11 26 27 11 26 27 2 24 25 2 24 25 2 24 25 3 31 32 3 31 32 3 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 37 38 39 37 38 39 37 38 39 17 18 17 18 19 40 19 40 20 41 20 41 42 43 44 42 43 44 20 45 20 45 19 46 19 46 17 46 17 46 -25.1152 93.2417 -138.8071 13.8409 -110.5035 132.7131 27.0251 -89.6712 140.8702 -18.7796 102.6476 -139.2161 -174.0269 -55.2799 65.5153 176.2781 -4.2937 -174.2598 -52.4414 61.9922 -60.6514 61.167 175.6006 63.4159 -174.7656 -60.3321 -90.5583 148.2517 29.6908 158.2331 37.0431 -81.5178 32.3235 -88.8665 152.5726 171.6054 -65.9939 49.8453 50.6718 173.0725 -71.0883 -65.5787 56.822 172.6612 2.9042 -114.5737 117.1821 122.7774 5.2995 -122.9447 -109.5128 133.0094 4.7652 94.6263 -23.4167 -147.4007 -23.0348 -141.0778 94.9381 -152.4136 89.5434 -34.4407 -179.3126 58.1972 -57.5336 58.2852 -64.2051 -179.9359 -58.1562 179.3536 63.6228 179.4421 57.3801 -58.5753 -57.9834 179.9546 63.9992 57.7447 -64.3173 179.7273 -60.1664 179.8676 59.9725 61.9818 -57.9842 -177.8793 177.7684 57.8024 -62.0927 179.3771 -1.2239 -0.0702 179.3288 -179.4008 0.6359 -0.0218 -179.9852 0.101 -179.985 -179.2909 0.6231 -86.6654 31.6803 152.8327 92.7087 -148.9455 -27.7932 0.0853 -179.9391 -179.9505 0.0251 -0.0406 179.9478 -179.9548 0.0336 -0.0556 179.956 179.969 -0.0194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 276 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= 14878 NPrTT= 74418 LenC2= 13404 LenP2D= 42086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.83D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00194 0.00303 0.00319 0.00330 0.00408 0.00434 0.00469 0.00629 0.00875 0.01474 0.01548 0.01912 0.01979 0.02077 0.02098 0.02103 0.02116 0.02130 0.02142 0.02292 0.03428 0.03441 0.03484 0.03556 0.04090 0.04570 0.04617 0.04735 0.04784 0.04812 0.04820 0.05116 0.05483 0.05536 0.05565 0.05792 0.05854 0.05898 0.05970 0.07236 0.07330 0.08146 0.08277 0.08407 0.08415 0.08673 0.09372 0.10221 0.10787 0.10976 0.11519 0.12208 0.12252 0.12270 0.12379 0.13977 0.14339 0.15472 0.15557 0.15951 0.15994 0.15998 0.16000 0.16000 0.16000 0.16001 0.16007 0.16016 0.16059 0.16094 0.16595 0.20499 0.21256 0.21799 0.21913 0.21989 0.22002 0.22569 0.22688 0.24396 0.24758 0.25154 0.25891 0.27407 0.28968 0.29096 0.29224 0.29521 0.29946 0.30771 0.31259 0.31944 0.32142 0.32346 0.32435 0.32581 0.32782 0.32835 0.32840 0.32942 0.32992 0.33027 0.33122 0.33362 0.33517 0.33602 0.33664 0.33776 0.33869 0.34081 0.34125 0.34156 0.34166 0.34260 0.34492 0.34829 0.34943 0.35000 0.35200 0.35725 0.36771 0.37356 0.37817 0.40236 0.41677 0.44121 0.45679 0.46046 0.47693 0.49961 0.53611 RFO step: Lambda=-6.54743148D-08. 1 2 3 0.00112255 0.00000101 0.00000000 0.00000068 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 D118 D119 2.83158 2.79917 2.80002 2.78571 2.77219 2.66552 2.91501 2.88168 2.91938 2.09083 2.09306 2.93442 2.89101 2.09703 2.08811 2.08049 2.92040 2.09562 2.09439 2.08478 2.08376 2.08171 2.09345 2.10021 2.92089 2.09871 2.09913 2.91763 2.09609 2.09622 2.09115 2.08939 2.09109 2.69521 2.67466 2.66969 2.86306 2.67259 2.06672 2.67608 2.07240 2.09016 2.08997 2.08482 2.66437 2.07049 2.06930 1.89634 1.84797 2.05178 1.82547 1.88839 1.89928 1.94655 1.87867 2.01563 1.99575 1.88249 1.87826 1.92088 1.92527 1.85527 1.82692 1.93418 1.87262 2.02085 1.93318 1.87162 1.80954 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0.00067 -0.00028 -0.00025 -0.00024 -0.00028 -0.00025 -0.00025 -0.00036 -0.00033 -0.00032 -0.00140 -0.00134 -0.00127 -0.00134 -0.00127 -0.00120 -0.00137 -0.00130 -0.00124 -0.00046 -0.00042 -0.00044 -0.00050 -0.00046 -0.00048 -0.00052 -0.00048 -0.00050 0.00017 0.00021 0.00018 0.00003 0.00007 0.00004 0.00003 0.00007 0.00004 -0.00001 0.00013 -0.00007 0.00001 0.00016 -0.00005 0.00008 0.00022 0.00002 -0.00002 -0.00004 -0.00004 -0.00006 -0.00008 -0.00008 -0.00006 -0.00007 -0.00008 0.00003 0.00003 0.00004 0.00009 0.00009 0.00010 0.00005 0.00005 0.00006 0.00006 0.00005 0.00004 0.00006 0.00005 0.00004 0.00007 0.00005 0.00005 0.00021 0.00024 0.00000 0.00003 -0.00018 -0.00014 0.00005 0.00009 -0.00002 -0.00007 -0.00005 -0.00010 0.00130 0.00124 0.00120 0.00134 0.00128 0.00123 -0.00008 -0.00001 -0.00012 -0.00006 -0.00001 0.00001 0.00004 0.00006 0.00006 0.00004 0.00000 -0.00003 -0.00009 -0.00001 0.00021 0.00001 0.00015 -0.00007 -0.00003 -0.00002 -0.00002 0.00003 0.00002 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 -0.00008 0.00002 0.00002 0.00004 0.00000 0.00000 0.00007 0.00002 0.00000 0.00001 0.00001 0.00005 -0.00003 -0.00006 -0.00003 -0.00009 0.00025 0.00015 -0.00023 -0.00004 0.00006 0.00015 -0.00008 0.00001 0.00004 -0.00020 -0.00001 -0.00011 0.00023 -0.00014 0.00012 -0.00005 -0.00008 0.00006 0.00007 -0.00024 0.00013 0.00006 0.00013 -0.00003 -0.00005 -0.00002 -0.00001 -0.00003 0.00024 -0.00020 0.00009 0.00002 -0.00004 -0.00011 -0.00015 -0.00010 0.00006 -0.00004 0.00006 0.00018 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00007 0.00009 -0.00002 0.00001 -0.00006 0.00005 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00009 0.00007 0.00006 -0.00012 0.00003 -0.00015 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00039 0.00050 0.00056 -0.00051 -0.00027 -0.00028 -0.00010 -0.00005 0.00007 -0.00021 -0.00051 -0.00035 -0.00128 -0.00149 -0.00129 0.00100 0.00132 -0.00025 -0.00009 -0.00028 -0.00026 -0.00010 -0.00029 -0.00048 -0.00032 -0.00051 -0.00227 -0.00231 -0.00211 -0.00224 -0.00228 -0.00208 -0.00222 -0.00226 -0.00206 -0.00030 -0.00026 -0.00034 -0.00056 -0.00051 -0.00059 -0.00034 -0.00029 -0.00038 0.00046 0.00055 0.00056 0.00023 0.00032 0.00033 0.00015 0.00024 0.00024 -0.00019 0.00005 -0.00018 0.00001 0.00025 0.00002 -0.00001 0.00024 0.00001 0.00041 0.00041 0.00041 0.00037 0.00037 0.00037 0.00042 0.00042 0.00042 0.00019 0.00018 0.00021 0.00021 0.00020 0.00023 0.00020 0.00019 0.00022 0.00008 0.00008 0.00010 0.00009 0.00009 0.00011 0.00005 0.00005 0.00007 0.00010 0.00008 -0.00021 -0.00023 -0.00008 0.00012 0.00026 0.00046 0.00003 -0.00003 0.00006 -0.00001 0.00231 0.00227 0.00216 0.00229 0.00224 0.00214 -0.00013 -0.00002 -0.00032 -0.00021 0.00009 0.00008 0.00016 0.00015 -0.00004 -0.00004 -0.00015 -0.00015 2.83150 2.79916 2.80023 2.78572 2.77234 2.66545 2.91498 2.88166 2.91936 2.09086 2.09308 2.93436 2.89100 2.09701 2.08811 2.08048 2.92037 2.09564 2.09440 2.08479 2.08377 2.08174 2.09342 2.10019 2.92089 2.09871 2.09912 2.91763 2.09609 2.09623 2.09116 2.08941 2.09111 2.69524 2.67467 2.66969 2.86298 2.67261 2.06673 2.67613 2.07240 2.09016 2.09004 2.08484 2.66437 2.07050 2.06930 1.89639 1.84794 2.05172 1.82544 1.88831 1.89953 1.94669 1.87844 2.01559 1.99581 1.88264 1.87817 1.92089 1.92531 1.85507 1.82690 1.93407 1.87285 2.02071 1.93330 1.87156 1.80946 1.94309 1.86458 1.93671 1.97885 1.92704 1.96166 1.92299 1.90108 1.90118 1.91222 1.86206 1.92369 1.92656 1.91137 1.90040 1.90248 1.89898 1.91293 1.92204 1.91437 1.90146 1.91153 1.90139 1.97472 1.91302 1.90766 1.90637 1.90434 1.85380 1.97248 1.90369 1.90510 1.91254 1.91229 1.85395 1.93684 1.94675 1.93761 1.88106 1.87772 1.88103 2.00862 2.15863 2.11594 2.05459 2.10116 2.12743 2.08725 2.11387 2.08207 2.12594 2.06785 2.08940 1.93877 1.94304 1.93664 1.85911 1.89066 1.89292 2.09848 2.08419 2.10052 2.08418 2.09714 2.10187 -0.28693 1.79004 -2.29051 -0.08834 -2.27846 1.96671 0.57007 -1.46699 2.58839 -0.62163 1.46164 -2.71636 -3.10750 -1.01592 1.07647 3.13690 -0.00699 -3.09729 -0.95432 1.04057 -1.09882 1.04415 3.03904 1.05284 -3.08738 -1.09249 -1.16076 3.02246 0.93212 -3.12963 1.05359 -1.03675 0.96629 -1.13367 3.05917 3.00987 -1.14950 0.88742 0.88779 3.01160 -1.23467 -1.15373 0.97009 3.00700 0.43186 -1.65578 2.44700 2.56642 0.47879 -1.70161 -1.58143 2.61412 0.43371 1.30082 -0.80331 -2.88142 -0.77582 -2.87995 1.32512 -2.94355 1.23551 -0.84261 3.13804 1.00575 -1.01935 1.00185 -1.13044 3.12764 -1.02905 3.12184 1.09674 3.12923 0.99731 -1.02134 -1.01795 3.13331 1.11466 1.00158 -1.13034 3.13420 -1.04261 -3.14028 1.04475 1.08434 -1.01333 -3.11148 3.11199 1.01432 -1.08383 3.13675 -0.00959 -0.00260 3.13424 -3.13832 0.00426 0.00084 -3.13977 0.00265 -3.14115 -3.13412 0.00527 -1.07851 0.99028 3.10036 2.05813 -2.15626 -0.04618 0.00098 -3.14006 -3.14158 0.00057 -0.00091 3.14019 -3.14028 0.00083 -0.00095 3.14113 3.14008 -0.00103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.006710 0.001122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.010144e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 4 6 4 7 10 14 5 9 8 21 22 7 10 23 24 25 11 26 27 28 29 30 31 32 12 33 34 13 35 36 37 38 39 15 16 17 18 19 40 20 41 42 43 44 20 45 46 1.4984 1.4813 1.4817 1.4741 1.467 1.4105 1.5426 1.5249 1.5449 1.1064 1.1076 1.5528 1.5299 1.1097 1.105 1.1009 1.5454 1.109 1.1083 1.1032 1.1027 1.1016 1.1078 1.1114 1.5457 1.1106 1.1108 1.5439 1.1092 1.1093 1.1066 1.1057 1.1066 1.4262 1.4154 1.4127 1.5151 1.4143 1.0937 1.4161 1.0967 1.1061 1.106 1.1032 1.4099 1.0957 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 4 4 10 1 1 1 2 2 5 4 4 4 8 8 21 1 1 1 7 7 10 2 2 2 6 6 24 5 5 5 11 11 26 4 4 4 28 28 29 3 3 3 6 6 31 8 8 8 12 12 33 11 11 11 13 13 35 12 12 12 37 37 38 3 3 15 14 14 17 14 14 19 15 15 20 15 15 15 42 42 43 16 16 20 17 17 19 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 6 7 14 2 5 9 5 9 9 8 21 22 21 22 22 7 10 23 10 23 23 6 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 6 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 37 38 39 38 39 39 15 16 16 17 18 18 19 40 40 20 41 41 42 43 44 43 44 44 20 45 45 19 46 46 108.6524 105.881 117.5586 104.5916 108.197 108.821 111.5289 107.6398 115.4869 114.3478 107.8587 107.6162 110.0585 110.3098 106.299 104.6746 110.8204 107.2931 115.7863 110.7629 107.2357 103.679 111.3275 106.8288 110.9791 113.3725 110.4077 112.3872 110.1813 108.9271 108.9307 109.5624 106.6896 110.2058 110.3952 109.5083 108.8836 109.0064 108.8094 109.6113 110.1309 109.6818 108.948 109.5191 108.9311 113.1444 109.6067 109.3009 109.2273 109.11 106.2154 113.0127 109.0742 109.153 109.5807 109.5674 106.2247 110.9715 111.5395 111.0163 107.7783 107.5857 107.7768 115.0892 123.6755 121.2352 117.7189 120.3911 121.8894 119.5896 121.1152 119.2952 121.8068 118.4791 119.714 111.0779 111.3236 110.9578 106.526 108.3247 108.4653 120.234 119.4163 120.3497 119.4154 120.1576 120.427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D117 D118 6 6 6 4 4 4 7 7 7 4 4 4 14 14 14 10 10 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 5 5 5 4 4 4 21 21 21 22 22 22 1 1 1 10 10 10 23 23 23 1 1 1 7 7 7 23 23 23 5 5 5 26 26 26 27 27 27 8 8 8 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 3 3 16 16 3 3 15 15 14 14 18 18 14 14 14 17 17 17 14 14 40 40 15 15 41 41 16 16 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 4 4 4 6 6 6 4 4 4 7 7 7 10 10 10 14 14 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 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 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 2 5 9 7 10 23 1 5 9 6 24 25 6 31 32 15 16 8 21 22 8 21 22 8 21 22 28 29 30 28 29 30 28 29 30 11 26 27 11 26 27 11 26 27 2 24 25 2 24 25 2 24 25 3 31 32 3 31 32 3 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 37 38 39 37 38 39 37 38 39 17 18 17 18 19 40 19 40 20 41 20 41 42 43 44 42 43 44 20 45 20 45 19 46 19 46 17 46 17 -16.4625 102.5328 -131.2686 -5.0319 -130.5305 112.7 32.6681 -84.0494 148.3002 -35.6045 83.7753 -155.6158 -177.9735 -58.1227 61.7514 179.6739 -0.4762 -177.447 -54.6734 59.6366 -62.9428 59.8308 174.1407 60.3508 -176.8756 -62.5656 -66.3769 173.3067 53.5276 -179.1866 60.497 -59.2821 55.4914 -64.8249 175.396 172.4704 -65.8467 50.8648 50.8982 172.5811 -70.7074 -66.0841 55.5988 172.3102 24.7171 -94.901 140.1708 147.0322 27.4141 -97.5141 -90.6178 149.7642 24.836 74.5425 -46.0291 -165.0832 -44.4515 -165.0231 75.9228 -168.6526 70.7758 -48.2783 179.773 57.6019 -58.4282 57.3801 -64.7909 179.179 -58.9844 178.8445 62.8145 179.2807 57.1313 -58.5302 -58.3365 179.5141 63.8526 57.3748 -64.7746 179.5638 -59.7419 -179.9296 59.8541 62.1232 -58.0644 -178.2808 178.3014 58.1137 -62.1026 179.7168 -0.5539 -0.137 179.5922 -179.8079 0.2373 0.0331 -179.9217 0.1496 -179.9728 -179.5753 0.3023 -61.9263 56.6092 177.5136 117.7914 -123.6731 -2.7687 0.0636 -179.9108 -179.9807 0.0448 -0.0575 179.9149 -179.9336 0.0388 -0.0521 179.9755 179.9221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18009999999987 AuxInfo=1/0/N:13,18,9,12,11,20,19,8,17,16,5,10,7,15,6,14,4,3,2,1/CRV:6.3,7.3,9.3,10.3,14.3,16.3/rA:46OOOCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s5;s4;s3s6;s8;s11;s12;s3;s14;s14;s15;s15;s16;s17s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288966 0.000000 3.153081 3.516689 0.000000 1.459793 1.449554 3.519048 0.000000 2.429308 2.456667 3.214273 1.528649 0.000000 1.441938 2.371770 2.396254 2.374443 3.179769 0.000000 2.367012 1.443565 2.674688 2.360601 3.164088 1.544002 0.000000 3.799591 2.973990 4.260189 2.535703 1.530720 4.445609 3.969318 0.000000 2.400273 2.388840 5.019126 1.513384 2.596930 3.558265 3.558458 3.149576 0.000000 2.422889 3.554047 1.456222 3.364411 3.541112 1.536338 2.607850 4.880551 4.707644 0.000000 4.946264 4.319078 4.620858 3.889347 2.529086 5.468248 5.059665 1.533322 4.608511 5.522902 0.000000 6.281895 5.280649 5.959542 5.067352 3.895674 6.780006 6.142531 2.536739 5.561001 6.940204 1.534051 0.000000 7.474490 6.635305 6.713371 6.383694 5.062646 7.902380 7.340745 3.896657 6.973779 7.823288 2.533655 1.527078 0.000000 4.342394 4.826136 1.383847 4.707347 4.074057 3.699313 4.041752 4.998871 6.189314 2.432130 4.952061 6.263425 6.717819 0.000000 5.268222 5.264170 2.339433 5.276086 4.381029 4.713204 4.663504 4.893203 6.745527 3.686819 4.498174 5.591737 5.823947 1.421914 0.000000 4.988775 5.922934 2.464904 5.640152 5.069294 4.370854 5.061138 6.148794 7.053868 2.867952 6.064456 7.430044 7.781781 1.395329 2.464600 0.000000 6.532885 6.646331 3.620015 6.582373 5.570415 6.010598 6.047905 6.002311 8.024172 4.838044 5.337516 6.303931 6.210857 2.409768 1.394471 2.809994 0.000000 5.238577 4.617475 2.720787 4.867009 3.964980 4.756010 4.252282 4.067197 6.271410 4.171184 3.678713 4.542914 4.896181 2.529536 1.489780 3.821900 2.519786 0.000000 6.322585 7.179749 3.711618 6.881348 6.125295 5.760536 6.364143 7.053760 8.288850 4.268420 6.695394 7.959285 8.050873 2.406132 2.821962 1.402527 2.423919 4.311568 0.000000 6.987426 7.489643 4.156976 7.286834 6.340009 6.453601 6.780030 6.993762 8.717787 5.075836 6.384036 7.464979 7.345705 2.777951 2.435609 2.426551 1.404052 3.810490 1.392371 0.000000 2.604840 2.712914 2.206170 2.160669 1.115418 2.884953 2.910850 2.182344 3.521617 2.833230 2.710322 4.155038 5.122142 2.977671 3.292990 4.047807 4.517560 3.021145 5.093160 5.288046 0.000000 2.691899 3.403552 3.733311 2.165377 1.106017 3.699894 4.049497 2.188205 2.866807 3.871889 2.840141 4.253883 5.273289 4.389921 4.794086 5.152750 5.834052 4.628491 6.134301 6.432063 1.765375 0.000000 2.021060 3.081124 3.322276 3.149684 4.177984 1.113149 2.229598 5.443692 4.019185 2.179961 6.542185 7.836259 8.994560 4.542017 5.659047 5.006848 6.911925 5.780777 6.407889 7.234838 3.978652 4.606457 0.000000 3.113577 2.068154 2.167872 2.952929 3.253743 2.230294 1.105593 3.873777 4.303571 2.681107 4.690829 5.724694 6.787899 3.400294 3.790209 4.578108 5.168211 3.265304 5.770931 6.015408 2.706211 4.210009 3.059935 0.000000 3.131073 2.028094 3.593732 3.174329 4.175740 2.230302 1.100499 4.850364 4.083641 3.391263 6.006758 6.967944 8.209060 4.925758 5.538402 5.887610 6.904269 5.077823 7.192433 7.629718 4.001676 5.065923 2.428720 1.816335 0.000000 4.183176 3.430854 5.230485 2.838497 2.175692 5.065539 4.647402 1.106637 2.881161 5.671891 2.177944 2.774678 4.198929 6.016638 5.974060 7.101383 7.055755 5.168891 8.023808 8.006578 3.099354 2.511917 5.961219 4.741199 5.434109 0.000000 4.027774 2.550093 4.297777 2.697092 2.165646 4.409938 3.562989 1.110434 3.361941 4.997418 2.181240 2.775735 4.194507 5.156527 4.971756 6.426345 6.160171 3.914200 7.372655 7.262053 2.583931 3.093899 5.375786 3.389653 4.295153 1.769414 0.000000 2.933627 3.334921 5.499266 2.177495 2.728427 4.271786 4.465425 3.221142 1.095113 5.206973 4.509484 5.459243 6.796116 6.525276 7.054998 7.302773 8.242058 6.657825 8.459012 8.878898 3.766943 2.594113 4.770373 5.116001 5.099600 2.727737 3.737820 0.000000 3.303078 2.478271 5.597718 2.159480 3.098432 4.240239 3.849737 3.145967 1.098942 5.462468 4.654332 5.335318 6.826858 6.791928 7.184246 7.786617 8.483848 6.495373 8.999257 9.309025 4.038492 3.562734 4.711804 4.523684 4.221846 2.715645 3.101264 1.780304 0.000000 2.448616 2.828978 5.426043 2.161226 3.485723 3.545647 3.749217 4.213982 1.099949 4.837283 5.668489 6.653520 8.063836 6.658601 7.380422 7.407078 8.679206 7.015370 8.709893 9.276233 4.273672 3.684140 3.693092 4.679988 4.069329 3.979395 4.352220 1.772341 1.770074 0.000000 2.453165 4.112926 2.097397 3.521471 3.519741 2.180952 3.457965 4.980758 4.733137 1.107082 5.532777 7.031451 7.850669 2.683506 3.986986 2.778793 4.986027 4.645793 4.111478 5.041524 2.917577 3.520387 2.723406 3.609626 4.307007 5.683065 5.329987 5.013580 5.627945 4.865215 0.000000 3.330321 4.358817 2.082982 4.359472 4.628562 2.201103 3.175352 5.924319 5.655452 1.102913 6.529307 7.916298 8.748539 2.741201 4.053328 2.854329 5.072089 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2.769034 2.173867 4.602575 3.636815 1.108302 3.386406 5.521962 2.182568 2.819882 4.253320 6.190962 6.211373 7.490722 7.549372 5.103610 8.625162 8.657066 2.583643 3.094368 5.416781 3.439672 4.325946 1.778778 0.000000 2.759657 3.396345 5.527425 2.169008 2.825042 4.126640 4.446233 3.470241 1.103220 5.223329 4.763793 5.785619 7.128016 6.728144 7.329420 7.567286 8.620096 6.872791 8.826895 9.303057 3.807920 2.630368 4.475884 4.989219 5.243037 3.050531 3.988500 0.000000 3.422879 2.680625 5.923514 2.171005 2.898771 4.394607 4.090460 2.888560 1.102680 5.721934 4.381843 5.088676 6.588526 7.248397 7.743389 8.249846 9.119035 7.050586 9.553251 9.946710 3.884806 3.292537 4.749775 4.636504 4.692482 2.393159 2.955154 1.794556 0.000000 2.642950 2.656711 5.574846 2.158894 3.526388 3.542325 3.727081 4.178446 1.101592 4.946042 5.677908 6.636873 8.091138 6.915893 7.715286 7.667290 9.069158 7.357147 9.035897 9.669236 4.305832 3.805748 3.536572 4.579840 4.209672 3.951269 4.242061 1.795043 1.792401 0.000000 2.614910 4.419948 2.120824 3.982234 4.400216 2.160629 3.530282 5.902824 5.066074 1.107808 6.640604 8.139671 9.058461 2.743359 4.072827 2.807123 5.072886 4.765044 4.154819 5.122934 3.935481 4.426493 2.532006 3.703615 4.173901 6.524675 6.172084 5.208472 6.033146 5.108495 0.000000 3.422096 4.314631 2.117878 4.486341 4.999467 2.170669 2.996517 6.310236 5.729114 1.111381 7.059390 8.447992 9.373921 2.763970 4.086747 2.846331 5.093995 4.768230 4.194288 5.154508 4.348628 5.387673 2.390764 3.086773 3.242744 7.078957 6.276063 6.179515 6.545023 5.675003 1.805902 0.000000 5.159731 5.059742 5.465042 4.276955 2.795689 6.001651 5.647589 2.184844 4.858500 6.355740 1.110587 2.180162 2.807089 6.129720 5.716042 7.423129 6.761760 4.523894 8.242129 7.958455 3.032089 2.653795 7.004106 5.180458 6.629333 2.539414 3.100024 4.737346 4.739393 5.941972 6.651512 7.324013 0.000000 5.083636 4.499937 4.723680 4.199136 2.797524 5.499134 4.812906 2.181056 5.169584 5.778100 1.110813 2.178806 2.797768 5.387915 4.864437 6.784947 5.974661 3.472959 7.606460 7.264834 2.521354 3.231324 6.552320 4.102739 5.676903 3.092277 2.530693 5.396931 5.045860 6.146413 6.334248 6.577563 1.776599 0.000000 6.559121 5.238247 6.871452 5.257198 4.238270 7.022817 6.004381 2.798110 5.730480 7.697090 2.177145 1.109201 2.182188 7.727828 7.288713 9.128154 8.411722 5.867631 10.031956 9.719755 4.438025 4.818522 7.919330 5.518560 6.625009 3.106940 2.582253 6.100981 5.112771 6.668409 8.345285 8.432729 3.093156 2.534533 0.000000 6.626771 5.736523 7.403276 5.329685 4.244427 7.430410 6.699692 2.810354 5.464457 8.144641 2.178220 1.109271 2.182069 8.262479 7.880364 9.612611 8.983998 6.541526 10.521005 10.245436 4.751197 4.458274 8.305639 6.366122 7.465355 2.570942 3.152112 5.538388 4.825212 6.493737 8.593576 9.031862 2.531086 3.093067 1.774364 0.000000 7.672636 6.888087 7.146506 6.684773 5.299263 8.088429 7.274299 4.278968 7.435612 8.315849 2.843129 2.198011 1.106587 7.569984 6.708292 8.954176 7.497541 5.214489 9.538913 8.894042 5.130626 5.584099 9.132673 6.503897 8.018099 4.804017 4.467161 7.596862 7.072524 8.455072 8.875778 9.052842 3.170950 2.610621 2.548350 3.108415 0.000000 8.540369 7.596294 8.535706 7.363515 6.085594 9.122449 8.265786 4.778196 7.792371 9.568467 3.539985 2.204474 1.105655 9.107411 8.356447 10.498234 9.207766 6.875785 11.166656 10.587434 6.209996 6.324123 10.101374 7.653381 8.977526 4.927717 4.943783 7.906316 7.221511 8.821987 10.099720 10.360993 3.822898 3.814985 2.530346 2.530485 1.787222 0.000000 7.731644 7.277288 7.663099 6.743004 5.304950 8.447685 7.862300 4.287725 7.231945 8.735038 2.844681 2.198558 1.106559 8.119043 7.351314 9.451262 8.138811 5.967709 10.055758 9.469758 5.406230 5.275097 9.472436 7.242067 8.730273 4.474547 4.821843 7.150664 6.866828 8.317797 9.111809 9.617567 2.622508 3.159568 3.108842 2.548702 1.785759 1.787183 0.000000 4.814602 6.255309 2.772849 6.027312 6.140526 4.068515 5.060626 7.539680 7.265687 2.559509 7.954696 9.436578 10.098096 2.190704 3.470813 1.093660 3.911190 4.742049 2.170235 3.433575 5.375435 6.185496 4.401939 4.872231 5.507239 8.330933 7.761649 7.423265 8.166371 7.358225 2.298024 2.346686 7.949006 7.381261 9.628157 10.072154 9.692234 11.161898 10.136842 0.000000 7.324501 8.005844 4.553938 7.729044 6.802211 6.997800 7.113679 7.524951 9.146647 5.855433 6.928826 8.051647 7.918980 3.422363 2.162417 3.914256 1.096667 2.754991 3.433532 2.178909 5.785331 6.817777 7.919346 6.199357 7.791288 8.505293 7.849267 9.231029 9.659411 9.780366 6.080309 6.097897 6.807669 5.995826 8.374860 8.968353 7.152685 8.896935 7.843895 5.007854 0.000000 4.561606 4.997312 2.802691 4.542531 3.384861 4.663871 4.566435 4.042001 5.884162 4.178346 3.599031 4.937948 5.250324 2.885065 2.173505 4.218833 3.275603 1.106063 4.870250 4.499237 2.437873 3.484960 5.758380 3.715324 5.497704 5.005921 4.483067 5.989220 6.272796 6.667861 4.567500 4.913595 3.556592 2.805102 5.318777 5.748181 4.784557 6.325545 5.261286 4.990329 3.501739 0.000000 4.988878 4.837778 2.726667 4.917817 4.068423 4.591767 4.098945 4.568915 6.393610 4.105791 4.295266 5.418291 5.782692 2.853588 2.176511 4.202076 3.311371 1.105966 4.879693 4.530164 2.990932 4.580506 5.623041 3.034863 4.768617 5.661150 4.581704 6.779935 6.702949 7.038606 4.838555 4.505023 4.665749 3.298983 5.445447 6.365004 5.122803 6.744379 6.097520 4.961653 3.556212 1.772697 0.000000 6.195722 6.373147 3.881371 6.170011 5.039967 6.032467 5.759906 5.438250 7.560461 5.348333 4.710065 5.733033 5.657234 3.468546 2.169854 4.645046 2.661925 1.103239 4.879899 4.075991 4.050561 5.239114 7.090435 4.744641 6.513228 6.456075 5.697238 7.740336 7.869699 8.321462 5.826976 5.816714 4.766484 3.699435 5.997354 6.702736 4.885787 6.632390 5.735156 5.616237 2.394331 1.791037 1.792543 0.000000 7.102514 8.501810 4.657646 8.217611 8.021537 6.467333 7.298697 9.314867 9.504601 4.937986 9.390901 10.824026 11.182494 3.435749 3.948952 2.173193 3.437850 5.463903 1.095656 2.179319 7.143333 7.950862 6.881606 6.881036 7.752768 10.170699 9.613204 9.562035 10.368855 9.713855 4.668024 4.712633 9.260911 8.677095 11.098495 11.559891 10.629040 12.250567 11.113543 2.487544 4.344938 5.943843 5.954547 5.957428 0.000000 8.121130 9.223303 5.326187 8.917952 8.299151 7.634697 8.125853 9.323133 10.301830 6.200316 8.987122 10.260535 10.275938 3.918130 3.458314 3.443301 2.182327 4.741181 2.179620 1.095024 7.315919 8.219925 8.325262 7.410480 8.693162 10.257355 9.663176 10.336118 11.008882 10.747040 6.150215 6.183164 8.805788 8.136436 10.589591 11.108052 9.577441 11.293790 10.151771 4.339195 2.509833 5.395466 5.437796 4.756356 2.518095 0.000000 0.3798480 0.1938657 0.1366876 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= 248 248 248 248 248 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 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= 14878 NPrTT= 74418 LenC2= 12989 LenP2D= 40253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.28D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 247 247 247 247 247 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -887.446557228336 -887.582538676395 -0.135981448059 -887.847960014808 -0.265421338413 -887.856260764367 -0.008300749559 -887.869619403109 -0.013358638742 -887.870578238662 -0.000958835553 -887.870611395465 -0.000033156803 -887.870618763010 -0.000007367545 -887.870666579885 -0.000047816875 -887.870671274146 -0.000004694261 -887.870670058640 0.000001215506 -887.870671727519 -0.000001668879 -887.870671751321 -0.000000023803 -887.870671751753 -0.000000000432 -887.870671751814 -0.000000000061 -887.870671751857 -0.000000000043 -887.870671752 16 8.842902922490e+02 -5.389103080252e+03 1.957057415955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 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. 5.51212647e-01 -2.99584368e-02 -2.71182674e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 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 1 1 -0.003824899 -0.012537616 -0.020847777 -0.021691500 -0.001974339 0.010692043 -0.001711142 -0.005148322 -0.000619615 -0.000147202 -0.000489195 -0.007237420 0.003605738 0.004614528 -0.000442349 0.016359746 -0.010980882 -0.003820472 0.003716006 0.005568066 0.016761658 0.001249296 0.000288964 0.000914063 -0.011319100 -0.003826402 -0.002299985 0.001311260 0.001060597 0.008269401 -0.002848986 -0.000602960 0.002330844 -0.000334898 0.000964891 0.000083448 -0.004016983 0.004569965 0.001014120 -0.006720546 0.010989256 0.006399965 0.004466639 -0.001773828 -0.000941721 0.003622011 -0.003628953 -0.003237999 0.002212288 0.006743487 -0.000548984 -0.011686241 -0.002230209 0.007058569 0.008250133 -0.003892592 -0.006246040 0.003805787 0.011052429 -0.001927471 -0.006941813 -0.003712020 0.001096006 -0.002874175 -0.001949251 -0.001109854 0.003082338 0.006114054 0.004028958 0.006534607 -0.005434910 -0.000214521 0.006089927 -0.000877992 0.001199339 -0.001697259 0.000759548 -0.001435594 0.001286275 0.000941362 -0.001517819 -0.001379144 0.002021235 -0.005346094 -0.001898915 0.002936401 0.001197980 0.003234327 -0.000406995 0.001466828 0.000684863 -0.005044611 0.000985613 0.004019935 -0.003616059 -0.000473690 -0.000934753 0.000082309 -0.002371075 -0.009780824 -0.001642031 -0.003994992 0.001042329 -0.000658256 0.000787851 -0.000263941 -0.000995696 -0.001024010 0.006184391 0.001852718 0.002852570 -0.004845758 0.004752429 0.002020489 0.000252016 -0.000192723 -0.006772262 0.001529611 -0.005970705 -0.001527906 -0.001898333 0.003718596 0.002066677 0.006419120 0.000225295 0.005477330 -0.000493424 -0.000890882 0.000609752 0.001387426 0.005509785 0.001026517 0.003662506 -0.000369406 -0.002598748 0.003301262 0.004080919 -0.001783622 0.021691500 0.005354607 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -887.892721745461 -887.892747955157 -0.000026209696 -887.892937436742 -0.000189481585 -887.892938786080 -0.000001349338 -887.892937823862 0.000000962218 -887.892940865307 -0.000003041445 -887.892940911143 -0.000000045836 -887.892940912820 -0.000000001677 -887.892940912871 -0.000000000051 -887.892940912902 -0.000000000031 -887.892940913 10 8.833431546182e+02 -5.253626163935e+03 1.889913922131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 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 O O O O O O O O O O O O O O O O O O O O O O O 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13243 0.85928 0.94553 0.93610 0.96948 1.33330 1.09545 0.21071 0.44909 0.35853 1.13244 0.85928 0.94880 0.92790 1.04910 1.33768 1.01063 0.30115 0.46082 0.24346 1.13230 0.85938 0.93994 0.91529 1.14941 0.98459 1.30156 0.37124 0.16856 0.46773 1.17471 0.81371 0.76550 0.47579 0.77460 0.92437 0.70620 -0.02657 0.06799 -0.00516 1.17427 0.81409 0.72379 0.63362 0.89674 0.85779 0.91832 0.12847 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AuxInfo=1/0/N:13,18,9,12,11,20,19,8,17,16,5,10,7,15,6,14,4,3,2,1/CRV:6.3,7.3,9.3,10.3,14.3,16.3/rA:46OOOCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s5;s4;s3s6;s8;s11;s12;s3;s14;s14;s15;s15;s16;s17s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000223683 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:13,18,9,12,11,20,19,8,17,16,5,10,7,15,6,14,4,3,2,1/CRV:6.3,7.3,9.3,10.3,14.3,16.3/rA:46OOOCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s5;s4;s3s6;s8;s11;s12;s3;s14;s14;s15;s15;s16;s17s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27481.inp" -scrdir="/scratch/" chk=000223683-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 000223683 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 16 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 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 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 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| 0.000204 0.000056 0.033250 0.010514 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.190121e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1592.4761088094 252 584 252 76 76 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 0 252.18009999999987 AuxInfo=1/0/N:13,18,9,12,11,20,19,8,17,16,5,10,7,15,6,14,4,3,2,1/CRV:6.3,7.3,9.3,10.3,14.3,16.3/rA:46OOOCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s5;s4;s3s6;s8;s11;s12;s3;s14;s14;s15;s15;s16;s17s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357826 0.000000 3.050027 3.941139 0.000000 1.498409 1.481706 3.765833 0.000000 2.463399 2.500488 3.610693 1.542557 0.000000 1.481257 2.380546 2.449286 2.420553 3.321322 0.000000 2.402243 1.474136 2.895481 2.358795 3.107368 1.552826 0.000000 3.875429 3.087351 4.874194 2.594425 1.544869 4.622247 3.991880 0.000000 2.458641 2.426977 5.217428 1.524918 2.594079 3.577314 3.624588 3.162252 0.000000 2.479013 3.721421 1.466979 3.601415 4.023343 1.529854 2.611238 5.418922 4.870218 0.000000 5.023089 4.442591 5.298742 3.958314 2.567779 5.689639 5.068517 1.545408 4.632746 6.173694 0.000000 6.394760 5.456148 6.740677 5.170602 3.954186 7.031157 6.221911 2.579752 5.610501 7.614498 1.545668 0.000000 7.596207 6.821987 7.502019 6.502457 5.144303 8.184572 7.415565 3.959351 7.042046 8.558869 2.576571 1.543942 0.000000 4.322865 5.340413 1.410533 5.103556 4.749338 3.765023 4.259497 5.950790 6.530297 2.460956 6.093281 7.521867 8.050102 0.000000 5.226504 5.960830 2.393713 5.711644 4.991069 4.835476 5.020641 5.934950 7.163097 3.738604 5.715241 7.037379 7.312751 1.426242 0.000000 5.045852 6.338162 2.491357 6.086082 5.931307 4.389717 5.165803 7.237167 7.423651 2.876679 7.451667 8.906104 9.432011 1.415370 2.476085 0.000000 6.532231 7.369664 3.685281 7.092256 6.331217 6.129034 6.389101 7.235875 8.519734 4.890084 6.858435 8.112556 8.184749 2.429898 1.412739 2.817590 0.000000 5.147845 5.431913 2.791004 5.223905 4.229315 4.939001 4.748927 4.854088 6.658339 4.256556 4.419025 5.634794 5.851963 2.552633 1.515065 3.860178 2.559827 0.000000 6.399828 7.682058 3.763438 7.400945 7.093660 5.799446 6.511933 8.329496 8.743757 4.290563 8.347652 9.761770 10.103152 2.445460 2.853314 1.414273 2.440187 4.368301 0.000000 7.046100 8.135447 4.231557 7.842354 7.270859 6.546643 7.039799 8.335299 9.236035 5.127076 8.095566 9.415498 9.549486 2.823130 2.471861 2.448704 1.416121 3.867547 1.409922 0.000000 2.631198 2.726434 2.710083 2.156488 1.106418 3.065334 2.796821 2.187069 3.512895 3.427241 2.750192 4.214373 5.208757 3.782425 3.943799 5.051221 5.306645 3.176649 6.171830 6.284634 0.000000 2.669040 3.431149 3.919942 2.154159 1.107600 3.807458 3.972543 2.191171 2.844479 4.317238 2.873537 4.296480 5.344927 4.888244 5.114806 5.972270 6.354047 4.476478 7.060572 7.231516 1.771665 0.000000 2.098283 2.902841 3.381158 3.089481 4.254879 1.109698 2.205546 5.503181 3.897848 2.139611 6.682331 7.975313 9.192888 4.577240 5.767895 4.947625 6.994264 5.993233 6.354669 7.258210 4.132952 4.698278 0.000000 2.961406 2.139841 2.405390 2.824453 3.004578 2.204745 1.104983 3.784604 4.260023 2.696573 4.567485 5.732681 6.776116 3.660535 4.188246 4.750970 5.559247 3.776744 5.998968 6.343009 2.355407 3.904888 3.078175 0.000000 3.300193 2.079637 3.671347 3.272601 4.144204 2.231539 1.100949 4.863514 4.319910 3.214419 5.959633 6.984131 8.193571 4.936157 5.740899 5.707537 7.052689 5.536367 7.035444 7.626788 3.856494 5.043836 2.423479 1.811485 0.000000 4.256284 3.557667 5.762820 2.903861 2.190542 5.215199 4.702291 1.108956 2.900481 6.149158 2.174869 2.797620 4.241976 6.871028 6.920603 8.099897 8.208487 5.886996 9.217073 9.271273 3.103377 2.507096 5.977215 4.688789 5.530503 0.000000 4.139353 2.687889 5.037730 2.769034 2.173867 4.602575 3.636814 1.108302 3.386407 5.521962 2.182569 2.819882 4.253320 6.190961 6.211373 7.490721 7.549372 5.103610 8.625161 8.657065 2.583643 3.094369 5.416781 3.439672 4.325946 1.778778 0.000000 2.759657 3.396345 5.527425 2.169008 2.825042 4.126640 4.446233 3.470241 1.103220 5.223329 4.763793 5.785619 7.128016 6.728144 7.329420 7.567286 8.620096 6.872791 8.826895 9.303057 3.807920 2.630369 4.475884 4.989219 5.243036 3.050531 3.988500 0.000000 3.422879 2.680625 5.923513 2.171004 2.898770 4.394607 4.090459 2.888559 1.102680 5.721934 4.381843 5.088676 6.588525 7.248396 7.743389 8.249845 9.119035 7.050585 9.553250 9.946709 3.884806 3.292537 4.749775 4.636504 4.692481 2.393159 2.955154 1.794555 0.000000 2.642950 2.656711 5.574846 2.158893 3.526388 3.542324 3.727081 4.178446 1.101592 4.946042 5.677909 6.636873 8.091138 6.915893 7.715286 7.667290 9.069159 7.357147 9.035897 9.669236 4.305832 3.805749 3.536572 4.579841 4.209671 3.951270 4.242061 1.795043 1.792401 0.000000 2.614910 4.419948 2.120824 3.982234 4.400216 2.160629 3.530282 5.902823 5.066074 1.107808 6.640605 8.139671 9.058461 2.743360 4.072828 2.807123 5.072887 4.765045 4.154819 5.122934 3.935481 4.426493 2.532005 3.703616 4.173901 6.524676 6.172084 5.208472 6.033146 5.108494 0.000000 3.422096 4.314631 2.117878 4.486341 4.999467 2.170669 2.996517 6.310236 5.729115 1.111382 7.059391 8.447993 9.373921 2.763970 4.086747 2.846331 5.093996 4.768230 4.194287 5.154507 4.348628 5.387674 2.390763 3.086774 3.242744 7.078957 6.276063 6.179515 6.545023 5.675003 1.805903 0.000000 5.159732 5.059742 5.465042 4.276956 2.795689 6.001652 5.647589 2.184844 4.858501 6.355741 1.110588 2.180161 2.807088 6.129720 5.716043 7.423129 6.761760 4.523894 8.242130 7.958455 3.032089 2.653796 7.004107 5.180459 6.629333 2.539415 3.100025 4.737346 4.739393 5.941973 6.651512 7.324014 0.000000 5.083636 4.499937 4.723680 4.199136 2.797523 5.499134 4.812906 2.181055 5.169584 5.778099 1.110813 2.178806 2.797768 5.387914 4.864437 6.784947 5.974661 3.472959 7.606460 7.264834 2.521354 3.231324 6.552320 4.102739 5.676903 3.092277 2.530693 5.396931 5.045859 6.146413 6.334248 6.577564 1.776599 0.000000 6.559122 5.238247 6.871452 5.257199 4.238270 7.022817 6.004381 2.798110 5.730480 7.697090 2.177145 1.109201 2.182188 7.727828 7.288713 9.128153 8.411722 5.867632 10.031957 9.719755 4.438025 4.818523 7.919330 5.518560 6.625009 3.106940 2.582253 6.100981 5.112771 6.668410 8.345285 8.432729 3.093156 2.534533 0.000000 6.626772 5.736523 7.403276 5.329686 4.244427 7.430411 6.699693 2.810355 5.464457 8.144641 2.178220 1.109270 2.182069 8.262479 7.880365 9.612610 8.983999 6.541526 10.521005 10.245435 4.751198 4.458274 8.305639 6.366122 7.465355 2.570942 3.152113 5.538388 4.825212 6.493738 8.593577 9.031862 2.531086 3.093067 1.774364 0.000000 7.672637 6.888088 7.146506 6.684774 5.299263 8.088430 7.274299 4.278969 7.435612 8.315849 2.843129 2.198011 1.106588 7.569983 6.708292 8.954175 7.497541 5.214489 9.538913 8.894041 5.130626 5.584099 9.132673 6.503897 8.018099 4.804018 4.467161 7.596863 7.072524 8.455073 8.875778 9.052842 3.170949 2.610621 2.548350 3.108415 0.000000 8.540370 7.596294 8.535706 7.363516 6.085594 9.122450 8.265787 4.778197 7.792371 9.568467 3.539985 2.204474 1.105655 9.107411 8.356447 10.498234 9.207766 6.875785 11.166657 10.587434 6.209997 6.324124 10.101374 7.653381 8.977527 4.927718 4.943784 7.906317 7.221511 8.821988 10.099721 10.360993 3.822898 3.814986 2.530346 2.530485 1.787223 0.000000 7.731645 7.277288 7.663100 6.743005 5.304951 8.447686 7.862301 4.287726 7.231946 8.735039 2.844681 2.198558 1.106560 8.119043 7.351315 9.451262 8.138811 5.967709 10.055759 9.469758 5.406230 5.275097 9.472437 7.242068 8.730274 4.474548 4.821844 7.150665 6.866828 8.317799 9.111809 9.617568 2.622508 3.159568 3.108842 2.548702 1.785759 1.787184 0.000000 4.814602 6.255310 2.772850 6.027312 6.140527 4.068515 5.060627 7.539680 7.265687 2.559509 7.954697 9.436579 10.098096 2.190705 3.470814 1.093660 3.911191 4.742050 2.170235 3.433575 5.375435 6.185496 4.401939 4.872232 5.507239 8.330933 7.761649 7.423266 8.166371 7.358225 2.298025 2.346687 7.949007 7.381261 9.628157 10.072155 9.692234 11.161899 10.136843 0.000000 7.324502 8.005845 4.553939 7.729045 6.802211 6.997801 7.113680 7.524952 9.146647 5.855433 6.928827 8.051647 7.918981 3.422363 2.162416 3.914256 1.096667 2.754992 3.433533 2.178909 5.785331 6.817777 7.919345 6.199358 7.791289 8.505294 7.849267 9.231030 9.659411 9.780367 6.080310 6.097897 6.807669 5.995826 8.374860 8.968354 7.152685 8.896936 7.843895 5.007855 0.000000 4.561606 4.997312 2.802691 4.542531 3.384860 4.663871 4.566435 4.042001 5.884161 4.178345 3.599031 4.937947 5.250324 2.885064 2.173506 4.218833 3.275604 1.106064 4.870250 4.499237 2.437872 3.484960 5.758379 3.715324 5.497703 5.005921 4.483066 5.989220 6.272795 6.667861 4.567500 4.913595 3.556592 2.805101 5.318777 5.748180 4.784556 6.325545 5.261286 4.990330 3.501740 0.000000 4.988878 4.837778 2.726667 4.917817 4.068422 4.591767 4.098944 4.568914 6.393610 4.105790 4.295266 5.418291 5.782691 2.853587 2.176512 4.202076 3.311371 1.105966 4.879693 4.530164 2.990932 4.580506 5.623040 3.034863 4.768617 5.661150 4.581703 6.779935 6.702948 7.038605 4.838555 4.505023 4.665749 3.298983 5.445447 6.365004 5.122803 6.744379 6.097520 4.961654 3.556213 1.772696 0.000000 6.195723 6.373147 3.881370 6.170012 5.039966 6.032467 5.759906 5.438250 7.560461 5.348332 4.710065 5.733033 5.657234 3.468545 2.169854 4.645046 2.661924 1.103239 4.879898 4.075991 4.050561 5.239114 7.090434 4.744641 6.513228 6.456075 5.697238 7.740336 7.869698 8.321462 5.826976 5.816714 4.766484 3.699436 5.997354 6.702736 4.885787 6.632390 5.735157 5.616238 2.394331 1.791037 1.792543 0.000000 7.102513 8.501811 4.657646 8.217611 8.021537 6.467333 7.298697 9.314867 9.504602 4.937986 9.390902 10.824026 11.182494 3.435749 3.948951 2.173193 3.437851 5.463903 1.095656 2.179320 7.143333 7.950862 6.881606 6.881036 7.752768 10.170699 9.613203 9.562036 10.368854 9.713855 4.668024 4.712633 9.260912 8.677094 11.098496 11.559891 10.629040 12.250568 11.113543 2.487544 4.344938 5.943844 5.954547 5.957427 0.000000 8.121130 9.223304 5.326188 8.917953 8.299151 7.634698 8.125853 9.323134 10.301831 6.200317 8.987123 10.260535 10.275939 3.918131 3.458314 3.443302 2.182327 4.741182 2.179620 1.095025 7.315919 8.219926 8.325262 7.410481 8.693163 10.257356 9.663176 10.336119 11.008882 10.747041 6.150215 6.183164 8.805788 8.136436 10.589591 11.108053 9.577441 11.293791 10.151772 4.339196 2.509834 5.395467 5.437797 4.756357 2.518096 0.000000 C17H26O3 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 0 252.18009999999987 AuxInfo=1/0/N:13,18,9,12,11,20,19,8,17,16,5,10,7,15,6,14,4,3,2,1/CRV:6.3,7.3,9.3,10.3,14.3,16.3/rA:46OOOCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s5;s4;s3s6;s8;s11;s12;s3;s14;s14;s15;s15;s16;s17s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3798479 0.1938657 0.1366876 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= 14878 NPrTT= 74418 LenC2= 12989 LenP2D= 40253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.28D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 245 245 245 246 246 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -887.483264356452 -887.609895160048 -0.126630803596 -887.869065492860 -0.259170332812 -887.878415900887 -0.009350408027 -887.891863757930 -0.013447857044 -887.892878818605 -0.001015060674 -887.892928711035 -0.000049892430 -887.892936233038 -0.000007522003 -887.892938073370 -0.000001840332 -887.892941250923 -0.000003177553 -887.892940170352 0.000001080572 -887.892941651705 -0.000001481353 -887.892941676722 -0.000000025017 -887.892941677030 -0.000000000308 -887.892941677063 -0.000000000033 -887.892941677052 0.000000000012 -887.892941677 16 8.833430542612e+02 -5.253626160117e+03 1.889914055369e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212602 IEndB= 212602 NGot= 402653184 MDV= 402520979 LenX= 402520979 LenY= 402457034 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= 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= 402652468 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= 760000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 2.96D+02 6.77D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 9.09D+01 1.78D+00. 138 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 3.36D-01 7.26D-02. 138 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 6.87D-05 9.63D-04. 68 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.08D-08 9.08D-06. 3 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.09D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 5.95D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 625 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.749 5.544 208.947 -5.979 1.128 133.154 367.574 9.851 341.463 -21.883 2.922 232.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5732.700S Sun Dec 3 08:07:38 2017 -18.79461 -18.76657 -18.76029 -9.99553 -9.96404 -9.96283 -9.96209 -9.94748 -9.91322 -9.90564 -9.90533 -9.90240 -9.89907 -9.88848 -9.88486 -9.88431 -9.88352 -9.88306 -9.88070 -9.87676 -0.97908 -0.96849 -0.89028 -0.77611 -0.73949 -0.71599 -0.70064 -0.68630 -0.66622 -0.65192 -0.62164 -0.61337 -0.60815 -0.56517 -0.54615 -0.52906 -0.52302 -0.50938 -0.50017 -0.48503 -0.44973 -0.43394 -0.42851 -0.42282 -0.41545 -0.41386 -0.40722 -0.39862 -0.38456 -0.37967 -0.37012 -0.36427 -0.36225 -0.35890 -0.35416 -0.34480 -0.34127 -0.33425 -0.32872 -0.32341 -0.31946 -0.31597 -0.30666 -0.30323 -0.29732 -0.28312 -0.28158 -0.27861 -0.27634 -0.27421 -0.27045 -0.26764 -0.21987 -0.21330 -0.20430 -0.19131 -0.03380 -0.02539 0.03753 0.04440 0.06020 0.07758 0.08749 0.08889 0.09387 0.10151 0.10253 0.10854 0.11706 0.11833 0.12284 0.12781 0.13439 0.13811 0.14279 0.14712 0.14742 0.15460 0.15535 0.15937 0.16209 0.16562 0.16878 0.17237 0.17877 0.18251 0.18691 0.18946 0.19170 0.19307 0.19496 0.20466 0.20926 0.21343 0.22407 0.22590 0.22864 0.23610 0.24325 0.24904 0.25293 0.25991 0.26259 0.27472 0.27622 0.27941 0.28454 0.29082 0.29653 0.29732 0.30676 0.31278 0.31945 0.32436 0.33379 0.33625 0.34381 0.34899 0.35284 0.36218 0.36602 0.37039 0.37269 0.37660 0.38490 0.39105 0.39436 0.40036 0.40528 0.41030 0.41819 0.41957 0.42876 0.43603 0.44236 0.44757 0.45675 0.46180 0.46368 0.47730 0.49524 0.50187 0.50596 0.51733 0.51860 0.53476 0.53650 0.54768 0.57902 0.60853 0.62208 0.62395 0.63003 0.66126 0.67178 0.70050 0.72612 0.73858 0.76999 0.80528 0.82112 0.85488 0.87094 0.88602 0.89039 0.90478 0.90946 0.91211 0.93271 0.93530 0.95599 0.96771 0.97515 0.99063 0.99941 1.00756 1.01583 1.03073 1.03513 1.05001 1.06837 1.07255 1.07590 1.08237 1.08630 1.09934 1.10654 1.11920 1.12817 1.13718 1.14557 1.15393 1.17787 1.18078 1.19545 1.20192 1.21036 1.23639 1.24610 1.26368 1.27908 1.30870 1.32779 1.35506 1.39754 1.41152 1.42572 1.47370 1.57137 1.75482 1.81835 1.82283 22.29775 22.44686 22.49135 22.53641 22.54623 22.57936 22.58528 22.61015 22.62166 22.64476 22.64851 22.65598 22.66667 22.68731 22.69645 22.71271 22.78488 41.55423 41.56809 41.58516 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 O 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 H H -0.289982 -0.271211 -0.290077 0.328597 -0.432500 -0.093687 -0.370530 -0.372901 -0.751069 -0.285271 -0.351696 -0.357678 -0.696074 0.262234 0.304531 -0.351628 -0.389587 -0.798345 -0.244447 -0.246201 0.238984 0.222248 0.211516 0.232898 0.225824 0.195704 0.218542 0.218940 0.232549 0.238284 0.237625 0.198956 0.189384 0.190320 0.197456 0.194858 0.209223 0.215457 0.210062 0.247394 0.231817 0.241525 0.229047 0.218257 0.224478 0.226176 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 O O O C C C C C C C C C C C C C C C C C -0.289982 -0.271211 -0.290077 0.328597 0.028732 0.117829 0.088192 0.041345 -0.061297 0.151311 0.028007 0.034636 -0.061332 0.262234 0.304531 -0.104233 -0.157771 -0.109517 -0.019969 -0.020025 0.00000 4.64461594e-01 -1.08064385e-01 2.19011473e-01 2.33748942e+02 5.54387425e+00 2.08946619e+02 -5.97932826e+00 1.12832577e+00 1.33153734e+02 -6.6775 -4.3809 -0.0007 -0.0002 0.0002 6.2714 18.2381 22.2433 36.2720 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 18.2331 22.1844 36.1831 47.5860 55.7443 82.3312 89.4764 113.7315 123.4551 132.4098 142.7655 164.8455 177.9470 178.9243 204.4825 221.4127 232.1804 264.7998 266.8456 276.0671 290.3831 335.6854 355.6355 399.3682 443.2227 462.1460 471.0492 474.6650 507.2697 541.9309 565.8374 609.6320 639.0983 646.7045 715.7295 727.8296 737.7442 746.6124 755.3328 764.6962 771.6407 812.0854 835.8194 844.1932 846.8785 886.8308 901.4861 927.5084 932.7383 943.9443 948.9797 972.4093 984.3867 987.5967 1005.4132 1037.4704 1046.7058 1049.8138 1056.1217 1060.1771 1061.8079 1070.2977 1092.4558 1115.8356 1122.2719 1123.8249 1172.7248 1180.8781 1190.9136 1193.6942 1204.1942 1227.0151 1232.4303 1234.2437 1243.8290 1279.1558 1285.6397 1286.4273 1295.0504 1307.3552 1308.4847 1317.2799 1346.9034 1351.1265 1356.0756 1376.7334 1388.0363 1388.8932 1389.2184 1399.3497 1430.0767 1452.6667 1457.5063 1458.3194 1463.3304 1464.5620 1467.7103 1470.6918 1477.4565 1478.1244 1481.0957 1486.0933 1488.9393 1491.4454 1597.5412 1608.5437 2948.5326 2950.8625 2965.1669 2970.7888 2971.6814 2978.1232 2978.2108 2988.6956 2991.7535 3006.4392 3015.5695 3017.4474 3025.0991 3031.6932 3054.8273 3057.5106 3067.4080 3070.0797 3088.8977 3101.1992 3107.1420 3116.5960 3122.7687 3134.3430 3155.5107 3169.2897 4.5171 3.5934 4.0107 3.4129 1.6240 3.8610 3.7389 2.6572 2.6549 1.7575 1.1829 3.6452 2.4330 1.4791 2.7377 2.7624 1.1187 3.9406 3.5833 2.7872 3.2554 2.4150 3.1434 2.6490 2.8789 3.6957 3.8226 4.3759 3.5399 3.4793 5.5670 3.4698 5.3619 4.4776 2.4589 1.1082 3.9513 1.7485 1.4426 1.9874 3.4453 4.7279 1.4523 1.6709 2.0515 1.9894 2.2332 1.3847 2.1815 1.8160 1.6538 1.3129 1.6106 4.8053 3.7035 1.4536 1.5273 2.0891 2.3787 2.7481 2.1123 2.2137 1.9447 1.9642 2.4437 2.2372 1.1354 1.9327 2.2101 1.2906 1.8657 1.1715 2.7511 1.6509 1.3278 1.4242 1.0628 1.4110 1.3266 1.1782 1.3770 1.3988 1.5266 1.6316 1.6127 1.7250 1.2983 1.2365 2.3674 1.3594 1.9670 1.0632 1.1360 1.0547 1.0652 1.0670 1.0573 1.0733 1.0526 1.1866 1.0868 1.2013 1.2309 1.5458 6.8345 6.2093 1.0588 1.0609 1.0591 1.0386 1.0573 1.0512 1.0682 1.0945 1.0637 1.0361 1.0975 1.0642 1.1021 1.1021 1.0972 1.1019 1.1007 1.0992 1.0996 1.1050 1.0995 1.1004 1.0867 1.0892 1.0939 1.0988 0.0009 0.0010 0.0031 0.0046 0.0030 0.0154 0.0176 0.0203 0.0238 0.0182 0.0142 0.0584 0.0454 0.0279 0.0674 0.0798 0.0355 0.1628 0.1503 0.1252 0.1617 0.1603 0.2342 0.2489 0.3332 0.4651 0.4997 0.5809 0.5367 0.6020 1.0502 0.7598 1.2903 1.1033 0.7422 0.3459 1.2671 0.5743 0.4849 0.6847 1.2087 1.8371 0.5977 0.7016 0.8669 0.9218 1.0693 0.7018 1.1182 0.9534 0.8775 0.7314 0.9196 2.7614 2.2057 0.9218 0.9859 1.3565 1.5632 1.8199 1.4031 1.4941 1.3674 1.4409 1.8134 1.6647 0.9200 1.5879 1.8468 1.0835 1.5940 1.0392 2.4620 1.4817 1.2103 1.3729 1.0350 1.3757 1.3109 1.1865 1.3891 1.4300 1.6318 1.7549 1.7473 1.9264 1.4737 1.4054 2.6920 1.5683 2.3701 1.3219 1.4218 1.3215 1.3439 1.3485 1.3419 1.3677 1.3538 1.5275 1.4046 1.5631 1.6078 2.0259 10.2769 9.4658 5.4233 5.4429 5.4864 5.4004 5.5011 5.4932 5.5823 5.7601 5.6093 5.5179 5.8801 5.7089 5.9424 5.9680 6.0329 6.0692 6.1020 6.1043 6.1816 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23.4583 6.8166 13.8756 35.7926 14.6492 8 8 8 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 1 1 -0.01 -0.11 0.01 -0.01 -0.04 0.00 -0.06 0.00 -0.01 0.00 -0.06 0.00 0.05 -0.06 -0.02 0.00 -0.05 0.01 -0.01 -0.05 0.01 0.09 0.00 -0.01 -0.02 -0.03 0.01 -0.02 0.00 0.00 0.16 -0.01 -0.02 0.20 0.06 -0.01 0.29 0.06 -0.01 -0.08 0.03 -0.01 -0.11 0.02 0.03 -0.07 0.06 -0.04 -0.13 0.05 0.03 -0.12 -0.01 0.06 -0.10 0.09 -0.04 -0.12 0.09 -0.01 0.08 -0.09 -0.05 0.03 -0.08 -0.02 0.04 -0.04 0.03 -0.01 -0.05 0.02 -0.02 -0.06 0.01 0.06 0.03 0.01 0.09 0.01 0.00 0.00 -0.06 0.00 -0.01 0.01 -0.01 -0.06 -0.04 0.04 -0.02 0.00 0.00 0.00 0.03 -0.01 0.17 -0.03 -0.02 0.18 -0.05 -0.03 0.19 0.08 -0.01 0.18 0.11 -0.01 0.32 0.01 -0.02 0.32 0.11 -0.01 0.30 0.05 -0.02 -0.05 0.07 -0.06 -0.15 0.05 0.05 -0.11 0.03 0.04 -0.11 -0.07 0.03 -0.13 -0.02 0.13 -0.09 0.12 -0.06 -0.14 0.11 -0.01 0.00 0.01 0.01 0.02 0.01 0.02 0.02 -0.02 0.05 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.00 -0.01 0.02 -0.01 0.01 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