Gaussian 09 GINC-KIMIK2069 CBGUSER 000228656 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.2228999999998 0 1 AuxInfo=1/0/N:10,7,16,5,24,22,23,20,21,8,9,13,14,17,15,4,12,19,6,11,18,3,1,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.1/rA:50OOO1CCC3CC3C3CC3CC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s5;s1;s2;s8s11;s9s11;s1s12;s12;;s2s3s17;s17;s19;s19;s20;s21;s22s23;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23608.inp" -scrdir="/scratch/" chk=000228656.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 000228656 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 R48 R49 R50 R51 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 15 15 16 16 16 17 17 17 17 19 19 20 20 21 21 22 22 23 23 24 11 15 12 18 18 5 6 7 25 10 26 27 8 9 28 29 30 13 31 14 32 33 34 35 13 14 15 16 36 37 38 39 40 41 42 43 18 19 44 45 20 21 22 46 23 47 24 48 24 49 50 1.3845 1.4463 1.4717 1.372 1.2096 1.545 1.5149 1.5349 1.1208 1.5262 1.1075 1.1068 1.4078 1.4007 1.0952 1.0966 1.0948 1.3907 1.0901 1.3983 1.0899 1.0973 1.0953 1.0956 1.4086 1.3982 1.5372 1.5165 1.1148 1.0866 1.0885 1.1071 1.1083 1.1031 1.0953 1.0979 1.5058 1.5044 1.1168 1.113 1.4013 1.404 1.3986 1.0883 1.3958 1.0915 1.3977 1.0891 1.3997 1.0889 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 A89 11 12 5 5 5 6 6 7 4 4 4 10 10 26 4 4 8 4 4 4 28 28 29 6 6 13 6 6 14 5 5 5 33 33 34 1 1 13 2 2 2 15 15 16 8 8 11 9 9 11 1 1 1 12 12 39 12 12 12 41 41 42 18 18 18 19 19 44 2 2 3 17 17 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 18 6 7 25 7 25 25 10 26 27 26 27 27 8 9 9 28 29 30 29 30 30 13 31 31 14 32 32 33 34 35 34 35 35 13 14 14 15 16 36 16 36 36 11 37 37 11 38 38 12 39 40 39 40 40 41 42 43 42 43 43 19 44 45 44 45 45 3 17 17 20 21 21 22 46 46 23 47 47 24 48 48 24 49 49 23 50 50 118.5621 119.0724 111.4403 110.6546 107.696 110.3981 108.8338 107.6873 112.1604 109.2022 110.0397 109.7109 109.796 105.7269 120.9238 119.8672 119.2088 112.0408 110.9444 111.3784 107.1172 107.5467 107.5856 120.9475 119.6178 119.4345 121.0493 120.0024 118.9474 111.2436 111.7604 111.1813 107.4656 107.4623 107.5134 112.9257 125.2572 121.7516 110.9159 102.6443 106.5962 113.5355 109.8038 112.9281 118.5464 121.776 119.677 118.4955 120.4317 121.0652 111.4014 111.4078 101.355 111.9012 110.7876 109.5085 110.7238 111.6057 111.2737 107.5932 107.0616 108.3945 111.3812 109.7161 108.5014 109.7694 111.5995 105.7044 122.0174 109.1831 128.7753 120.3594 119.639 119.9976 119.7636 120.4163 119.8193 119.9078 119.5576 120.5326 120.2783 119.7257 119.9959 120.1593 119.8867 119.9541 119.892 120.0818 120.0261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 15 15 11 11 11 18 18 18 12 12 6 6 6 7 7 7 25 25 25 5 5 7 7 25 25 5 5 5 6 6 6 25 25 25 4 4 4 26 26 26 27 27 27 4 4 9 9 4 4 8 8 6 6 31 31 6 6 32 32 1 1 14 14 1 1 13 13 2 2 2 16 16 16 36 36 36 2 2 2 15 15 15 36 36 36 19 19 44 44 45 45 18 18 44 44 45 45 17 17 21 21 17 17 20 20 19 19 46 46 19 19 47 47 20 20 48 48 21 21 49 49 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 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 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 15 15 15 12 12 12 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 13 14 12 39 40 15 16 36 3 17 10 26 27 10 26 27 10 26 27 8 9 8 9 8 9 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 13 31 13 31 14 32 14 32 11 37 11 37 11 38 11 38 8 37 8 37 9 38 9 38 1 39 40 1 39 40 1 39 40 41 42 43 41 42 43 41 42 43 2 3 2 3 2 3 20 21 20 21 20 21 22 46 22 46 23 47 23 47 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22 50 163.8345 -19.0792 -89.5352 36.1955 152.5924 67.1912 -171.2181 -52.3054 -2.4698 179.1733 -64.6629 173.5017 57.8718 172.0926 50.2572 -65.3727 54.6349 -67.2005 177.1696 -61.865 118.302 61.5256 -118.3074 179.5158 -0.3171 57.4925 177.1593 -63.0231 -66.3529 53.314 173.1316 174.9555 -65.3776 54.44 59.1363 -60.9894 178.8669 -179.3194 60.5549 -59.5888 -63.5366 176.3378 56.194 179.8179 -0.0286 -0.3481 179.8055 -179.9118 0.427 0.2523 -179.4088 0.1941 179.9421 -179.9592 -0.2112 -0.0073 -179.0172 179.6574 0.6475 177.2611 -2.4924 0.0589 -179.6946 -176.9954 2.0079 -0.1514 178.8519 71.9169 -53.5401 -176.0604 -43.0478 -168.5048 68.9749 -170.5271 64.0159 -58.5043 -73.4737 166.6964 45.4697 46.3133 -73.5166 165.2568 172.15 52.3201 -68.9066 -83.9716 97.8154 37.7749 -140.4381 152.8066 -25.4063 -115.4341 65.2918 122.8503 -56.4238 6.0007 -173.2734 -178.8691 1.4357 0.4024 -179.2929 178.9007 -1.6007 -0.376 179.1226 -0.1303 179.9985 179.5668 -0.3044 0.0764 -179.9553 -179.4172 0.551 -0.1688 179.9719 179.7021 -0.1572 0.1957 -179.9449 -179.7726 0.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16477 LenP2D= 50568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.66D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00224 0.00265 0.00306 0.00353 0.00426 0.00554 0.00644 0.00842 0.01216 0.01428 0.01524 0.01986 0.02021 0.02055 0.02065 0.02078 0.02086 0.02091 0.02093 0.02102 0.02103 0.02106 0.02112 0.02113 0.02118 0.02125 0.02142 0.02299 0.02712 0.03402 0.03759 0.04254 0.04519 0.04771 0.04867 0.04917 0.05233 0.05452 0.05496 0.05530 0.05563 0.05608 0.05677 0.05769 0.05836 0.06343 0.06440 0.08433 0.08512 0.09879 0.11576 0.12344 0.13127 0.14438 0.15569 0.15839 0.15957 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16016 0.16046 0.16056 0.16110 0.16683 0.18350 0.18407 0.20675 0.21918 0.21980 0.21999 0.22013 0.22277 0.22996 0.23347 0.23565 0.24159 0.24593 0.24901 0.25033 0.25171 0.25216 0.26356 0.28165 0.29063 0.29570 0.29861 0.30833 0.31014 0.31484 0.31583 0.31886 0.32147 0.32260 0.32599 0.32765 0.32887 0.32950 0.33334 0.33437 0.33929 0.33982 0.34079 0.34118 0.34197 0.34217 0.34245 0.34264 0.34592 0.34650 0.34814 0.34848 0.34930 0.34968 0.35013 0.35107 0.35226 0.35329 0.37809 0.41290 0.41528 0.41671 0.41702 0.43691 0.44713 0.45177 0.45356 0.45725 0.45888 0.46015 0.46568 0.48819 0.50470 0.60293 0.90182 RFO step: Lambda=-2.06895781D-08. 1 2 3 0.00160806 0.00000164 0.00000000 0.00000062 0.00000001 0.00000001 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 R48 R49 R50 R51 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 A88 A89 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 D120 D121 2.66738 2.77323 2.84082 2.63626 2.36975 2.94571 2.89248 2.93206 2.09837 2.91611 2.09570 2.09589 2.68701 2.67321 2.09054 2.08761 2.09046 2.65822 2.07269 2.67481 2.07351 2.08831 2.09176 2.08911 2.67816 2.67291 2.91151 2.88840 2.09457 2.06851 2.06772 2.08487 2.08856 2.08250 2.08833 2.08394 2.88170 2.89083 2.08658 2.08254 2.67810 2.68022 2.67195 2.07228 2.66915 2.07107 2.67132 2.07081 2.67394 2.07102 2.07076 2.10181 2.04496 1.95516 1.92980 1.86874 1.94968 1.87701 1.87917 1.98619 1.89002 1.90165 1.91216 1.91309 1.85613 2.11831 2.11639 2.04844 1.93983 1.94070 1.93177 1.87974 1.87854 1.89099 2.11975 2.09198 2.07146 2.13250 2.08004 2.07064 1.93832 1.93703 1.94000 1.88027 1.88497 1.88079 1.99627 2.19820 2.08840 1.93129 1.84101 1.87536 1.98714 1.87417 1.95249 2.09640 2.11866 2.06812 2.08085 2.07535 2.12698 1.96054 1.95803 1.82925 1.93603 1.88315 1.89093 1.92708 1.91970 1.92556 1.89084 1.90579 1.89418 1.94906 1.88514 1.87147 1.92729 1.92775 1.90138 2.15330 1.93044 2.19940 2.10054 2.10520 2.07738 2.10406 2.08675 2.09237 2.10267 2.08258 2.09792 2.09655 2.09097 2.09567 2.09811 2.09091 2.09417 2.08758 2.09763 2.09797 3.07068 -0.09788 -1.69005 0.50503 2.55309 1.37992 -2.74664 -0.66119 -0.05476 3.07748 -1.08111 3.07134 1.05939 3.01506 0.88432 -1.12763 0.97262 -1.15812 3.11311 -1.13157 1.99983 1.04447 -2.10732 3.10284 -0.04895 1.07159 -3.11765 -1.01490 -1.11852 0.97542 3.07817 3.10759 -1.08165 1.02110 1.05778 -1.03339 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0.00004 0.00005 -0.00007 -0.00003 -0.00002 0.00001 0.00003 -0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00025 0.00029 0.00003 0.00002 -0.00003 0.00045 0.00059 0.00059 -0.00026 -0.00027 0.00011 0.00009 0.00008 0.00014 0.00012 0.00011 0.00009 0.00007 0.00006 -0.00051 -0.00063 -0.00057 -0.00069 -0.00050 -0.00062 -0.00017 -0.00015 -0.00019 -0.00007 -0.00005 -0.00008 -0.00012 -0.00010 -0.00014 -0.00007 -0.00010 -0.00008 -0.00007 -0.00009 -0.00008 -0.00003 -0.00005 -0.00003 0.00000 -0.00006 0.00011 0.00006 0.00000 0.00008 -0.00012 -0.00003 -0.00002 -0.00006 0.00004 -0.00001 0.00003 0.00004 -0.00005 -0.00004 -0.00003 0.00001 -0.00008 -0.00003 0.00002 0.00001 0.00007 0.00006 0.00022 0.00021 0.00026 0.00010 0.00009 0.00013 0.00014 0.00014 0.00018 0.00020 0.00022 0.00015 0.00028 0.00030 0.00023 0.00018 0.00020 0.00014 0.00079 0.00077 0.00074 0.00073 0.00077 0.00075 0.00055 0.00038 0.00053 0.00036 0.00062 0.00044 -0.00011 -0.00010 0.00006 0.00007 0.00007 0.00002 -0.00010 -0.00015 0.00002 -0.00001 0.00000 -0.00002 0.00006 0.00001 0.00011 0.00007 -0.00005 -0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00006 0.00001 0.00008 -0.00004 -0.00004 -0.00004 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00007 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00006 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00010 -0.00002 0.00003 0.00006 0.00003 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00004 -0.00004 0.00000 0.00006 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00015 0.00012 0.00001 0.00010 -0.00011 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00022 -0.00006 -0.00010 -0.00005 0.00003 -0.00005 0.00003 0.00002 0.00003 -0.00003 -0.00005 -0.00001 -0.00002 0.00010 0.00005 -0.00009 -0.00001 -0.00002 -0.00002 0.00007 -0.00005 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00032 0.00030 0.00027 0.00033 0.00019 0.00091 0.00102 0.00112 -0.00067 -0.00066 0.00002 0.00002 0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00065 -0.00082 -0.00070 -0.00088 -0.00064 -0.00082 -0.00001 0.00002 -0.00002 0.00009 0.00011 0.00008 0.00002 0.00004 0.00001 -0.00016 -0.00018 -0.00017 -0.00015 -0.00018 -0.00017 -0.00012 -0.00015 -0.00013 -0.00007 -0.00013 0.00010 0.00004 0.00010 0.00017 -0.00007 0.00000 -0.00005 -0.00008 0.00001 -0.00002 -0.00001 -0.00003 -0.00008 -0.00010 -0.00006 -0.00003 -0.00004 -0.00001 0.00010 0.00011 0.00007 0.00008 0.00033 0.00028 0.00035 0.00021 0.00016 0.00023 0.00019 0.00014 0.00021 0.00016 0.00016 0.00014 0.00012 0.00012 0.00010 0.00007 0.00007 0.00005 0.00092 0.00093 0.00086 0.00087 0.00091 0.00092 0.00042 0.00032 0.00038 0.00027 0.00047 0.00037 -0.00007 -0.00005 0.00003 0.00006 0.00004 -0.00001 -0.00007 -0.00011 0.00002 0.00000 0.00000 -0.00003 0.00005 0.00001 0.00009 0.00006 -0.00005 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00004 0.00001 2.66746 2.77319 2.84078 2.63622 2.36975 2.94571 2.89245 2.93205 2.09838 2.91610 2.09570 2.09589 2.68699 2.67324 2.09054 2.08761 2.09046 2.65825 2.07269 2.67479 2.07351 2.08831 2.09175 2.08911 2.67813 2.67289 2.91152 2.88834 2.09457 2.06851 2.06771 2.08494 2.08857 2.08251 2.08834 2.08395 2.88165 2.89089 2.08659 2.08254 2.67809 2.68022 2.67196 2.07228 2.66915 2.07107 2.67132 2.07081 2.67395 2.07102 2.07076 2.10181 2.04494 1.95507 1.92978 1.86877 1.94974 1.87703 1.87918 1.98619 1.89002 1.90162 1.91217 1.91309 1.85615 2.11835 2.11635 2.04844 1.93989 1.94069 1.93175 1.87973 1.87853 1.89098 2.11974 2.09201 2.07143 2.13250 2.08001 2.07067 1.93835 1.93703 1.93998 1.88028 1.88496 1.88079 1.99626 2.19820 2.08842 1.93115 1.84114 1.87537 1.98723 1.87406 1.95252 2.09640 2.11864 2.06815 2.08085 2.07538 2.12695 1.96076 1.95797 1.82914 1.93598 1.88319 1.89089 1.92712 1.91973 1.92559 1.89082 1.90574 1.89417 1.94905 1.88524 1.87152 1.92720 1.92774 1.90135 2.15328 1.93051 2.19935 2.10051 2.10521 2.07740 2.10406 2.08678 2.09235 2.10266 2.08260 2.09791 2.09655 2.09096 2.09567 2.09812 2.09089 2.09417 2.08758 2.09763 2.09797 3.07100 -0.09759 -1.68978 0.50536 2.55327 1.38083 -2.74562 -0.66007 -0.05543 3.07681 -1.08108 3.07135 1.05939 3.01509 0.88434 -1.12762 0.97264 -1.15811 3.11311 -1.13222 1.99900 1.04376 -2.10820 3.10219 -0.04977 1.07159 -3.11764 -1.01492 -1.11843 0.97553 3.07825 3.10761 -1.08161 1.02110 1.05762 -1.03357 -3.12650 -3.10710 1.08490 -1.00803 -1.07655 3.11545 1.02252 3.13249 -0.01036 0.00089 3.14121 -3.12740 0.01131 0.00422 -3.14026 -0.00627 3.13634 3.13657 -0.00400 -0.00387 3.14014 3.14059 0.00142 3.12304 -0.01955 0.00660 -3.13599 -3.11493 0.02418 -0.00163 3.13748 1.16266 -1.04439 -3.11297 -0.90734 -3.11438 1.10023 -3.07882 0.99732 -1.07126 -1.12629 3.07101 0.98194 0.99447 -1.09141 3.10270 3.12318 1.03729 -1.05178 -1.36260 1.76935 0.75980 -2.39145 2.80657 -0.34468 -1.71833 1.41128 2.46690 -0.68668 0.36270 -2.79088 3.13369 -0.00529 0.00390 -3.13509 -3.13630 -0.00110 -0.00653 3.12866 0.00072 3.13970 3.13969 -0.00451 0.00458 -3.13533 -3.13057 0.01271 -0.00274 3.13773 3.14147 -0.00125 0.00011 -3.14036 3.14001 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.007457 0.001608 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.904211e-08 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 R48 R49 R50 R51 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 15 15 16 16 16 17 17 17 17 19 19 20 20 21 21 22 22 23 23 24 11 15 12 18 18 5 6 7 25 10 26 27 8 9 28 29 30 13 31 14 32 33 34 35 13 14 15 16 36 37 38 39 40 41 42 43 18 19 44 45 20 21 22 46 23 47 24 48 24 49 50 1.4115 1.4675 1.5033 1.395 1.254 1.5588 1.5306 1.5516 1.1104 1.5431 1.109 1.1091 1.4219 1.4146 1.1063 1.1047 1.1062 1.4067 1.0968 1.4154 1.0973 1.1051 1.1069 1.1055 1.4172 1.4144 1.5407 1.5285 1.1084 1.0946 1.0942 1.1033 1.1052 1.102 1.1051 1.1028 1.5249 1.5298 1.1042 1.102 1.4172 1.4183 1.4139 1.0966 1.4125 1.096 1.4136 1.0958 1.415 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A88 A89 11 12 5 5 5 6 6 7 4 4 4 10 10 26 4 4 8 4 4 4 28 28 29 6 6 13 6 6 14 5 5 5 33 33 34 1 1 13 2 2 2 15 15 16 8 8 11 9 9 11 1 1 1 12 12 39 12 12 12 41 41 42 18 18 18 19 19 44 2 2 3 17 17 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 18 6 7 25 7 25 25 10 26 27 26 27 27 8 9 9 28 29 30 29 30 30 13 31 31 14 32 32 33 34 35 34 35 35 13 14 14 15 16 36 16 36 36 11 37 37 11 38 38 12 39 40 39 40 40 41 42 43 42 43 43 19 44 45 44 45 45 3 17 17 20 21 21 22 46 46 23 47 47 24 48 48 24 49 49 23 50 50 120.4248 117.1677 112.0226 110.5693 107.0711 111.7085 107.5446 107.6685 113.8003 108.2903 108.9565 109.5587 109.612 106.3483 121.3703 121.2602 117.367 111.1438 111.194 110.6821 107.7009 107.6321 108.3457 121.4528 119.8615 118.6857 122.1834 119.1772 118.6391 111.0576 110.9836 111.154 107.7316 108.0006 107.7616 114.378 125.9477 119.6566 110.655 105.4824 107.4503 113.8545 107.382 111.8695 120.1148 121.3905 118.4947 119.2239 118.9086 121.8673 112.3306 112.187 104.808 110.9263 107.8967 108.3425 110.4137 109.991 110.3262 108.3374 109.1937 108.5285 111.6731 108.0108 107.2272 110.4258 110.4521 108.9408 123.375 110.6061 126.0165 120.352 120.6193 119.0253 120.5538 119.5622 119.8838 120.4741 119.3228 120.2021 120.1234 119.8036 120.0728 120.2128 119.8001 119.987 119.6096 120.1856 120.2047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 15 15 11 11 11 18 18 18 12 12 6 6 6 7 7 7 25 25 25 5 5 7 7 25 25 5 5 5 6 6 6 25 25 25 4 4 4 26 26 26 27 27 27 4 4 9 9 4 4 8 8 6 6 31 31 6 6 32 32 1 1 14 14 1 1 13 13 2 2 2 16 16 16 36 36 36 2 2 2 15 15 15 36 36 36 19 19 44 44 45 45 18 18 44 44 45 45 17 17 21 21 17 17 20 20 19 19 46 46 19 19 47 47 20 20 48 48 21 21 49 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 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 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 15 15 15 12 12 12 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 13 14 12 39 40 15 16 36 3 17 10 26 27 10 26 27 10 26 27 8 9 8 9 8 9 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 13 31 13 31 14 32 14 32 11 37 11 37 11 38 11 38 8 37 8 37 9 38 9 38 1 39 40 1 39 40 1 39 40 41 42 43 41 42 43 41 42 43 2 3 2 3 2 3 20 21 20 21 20 21 22 46 22 46 23 47 23 47 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22 175.937 -5.6083 -96.833 28.9358 146.2811 79.0635 -157.3711 -37.8834 -3.1373 176.3264 -61.9428 175.9747 60.6985 172.7504 50.6679 -64.6083 55.7269 -66.3557 178.3681 -64.8341 114.5817 59.8435 -120.7407 177.7794 -2.8048 61.3977 -178.6283 -58.1495 -64.0865 55.8875 176.3662 178.0519 -61.9741 58.5047 60.6062 -59.2088 -179.1255 -178.0146 62.1705 -57.7462 -61.6745 178.5105 58.5938 179.4825 -0.5862 0.0448 179.9761 -179.1923 0.6384 0.2461 -179.9232 -0.3567 179.704 179.7112 -0.2281 -0.2209 179.9182 179.9475 0.0867 178.9408 -1.1181 0.3803 -179.6786 -178.4777 1.3789 -0.0973 179.7592 66.5964 -59.8552 -178.3798 -51.9988 -178.4503 63.0251 -176.4147 57.1338 -61.3908 -64.541 175.9467 56.2528 56.972 -62.5403 177.7658 178.941 59.4287 -60.2652 -78.1238 101.3225 43.4838 -137.0698 160.7523 -19.8013 -98.4773 80.8421 141.3216 -39.3591 20.754 -159.9266 179.5515 -0.3005 0.2213 -179.6306 -179.6988 -0.0626 -0.3705 179.2657 0.0396 179.8918 179.8911 -0.2567 0.2595 -179.642 -179.3735 0.725 -0.1543 179.7791 179.994 -0.0726 0.0055 -179.9278 179.9069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:10,7,16,5,24,22,23,20,21,8,9,13,14,17,15,4,12,19,6,11,18,3,1,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.1/rA:50OOO1CCC3CC3C3CC3CC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s5;s1;s2;s8s11;s9s11;s1s12;s12;;s2s3s17;s17;s19;s19;s20;s21;s22s23;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.043640 0.000000 4.018341 2.259476 0.000000 5.680592 6.358017 6.812360 0.000000 6.407949 6.673813 7.449510 1.545011 0.000000 4.166174 5.064200 5.636997 1.514874 2.528430 0.000000 6.357644 7.568426 7.992851 1.534866 2.532944 2.504289 0.000000 3.613201 5.007813 6.026357 2.543374 3.121869 1.407820 3.092369 0.000000 3.710563 4.294943 4.423615 2.523954 3.593436 1.400742 3.570802 2.422534 0.000000 6.439348 5.994877 6.776102 2.548552 1.526177 3.071282 3.894688 3.759599 3.687825 0.000000 1.384518 3.216622 4.078033 4.302748 5.078467 2.787927 5.051852 2.406291 2.403216 5.178001 0.000000 2.465183 1.471719 2.741321 7.135392 7.608381 5.703560 8.158289 5.419941 4.953351 7.141526 3.259310 0.000000 2.328167 4.189031 5.378619 3.824875 4.412181 2.435061 4.384105 1.390666 2.806696 4.781889 1.408585 4.306013 0.000000 2.471168 3.288086 3.456947 3.818546 4.768374 2.436714 4.743555 2.809108 1.398253 4.731806 1.398180 3.687463 2.451901 0.000000 1.446259 2.478755 2.992274 6.589065 7.335131 5.100356 7.408251 4.824220 4.302837 7.141227 2.433776 1.537200 3.653913 2.913424 0.000000 2.853321 2.332963 4.179605 7.578695 7.846502 6.158381 8.545720 5.563159 5.719957 7.422270 3.743953 1.516471 4.367337 4.562387 2.554286 0.000000 4.836773 2.346877 2.451937 5.897106 6.068109 5.017067 7.331378 5.517771 4.119179 5.023852 4.393852 3.741962 5.259304 3.744769 4.398577 4.631220 0.000000 3.803783 1.372035 1.209559 6.286365 6.711619 5.128456 7.568819 5.434967 4.091635 5.927373 3.715096 2.451694 4.841889 3.236384 3.063624 3.638321 1.505847 0.000000 5.984841 3.088039 3.334228 7.191602 7.150182 6.391367 8.669165 6.806585 5.591065 5.929711 5.712112 4.415263 6.509442 5.208103 5.417573 5.095776 1.504375 2.486461 0.000000 7.230862 4.383991 4.080380 7.982008 7.931562 7.345067 9.481022 7.932023 6.472941 6.622658 6.905910 5.641900 7.744265 6.221919 6.575050 6.423571 2.521417 3.537058 1.401257 0.000000 6.079028 3.105521 4.056827 7.839398 7.652643 6.951561 9.289482 7.104986 6.320919 6.451067 5.998979 4.281541 6.666369 5.812189 5.555201 4.570822 2.514624 3.094279 1.403982 2.429379 0.000000 8.355787 5.382114 5.244790 9.235705 9.053820 8.625601 10.751813 9.139116 7.818905 7.672679 8.125792 6.555175 8.917885 7.541887 7.653861 7.171786 3.803545 4.711569 2.421897 1.398649 2.797532 0.000000 7.383079 4.405762 5.224969 9.111385 8.809865 8.292319 10.581960 8.431887 7.691994 7.524400 7.371143 5.431246 8.001001 7.206696 6.798935 5.578299 3.797967 4.388554 2.423530 2.800511 1.395767 2.421333 0.000000 8.425235 5.394429 5.732476 9.745299 9.452016 9.046328 11.254778 9.362301 8.354362 8.078340 8.330307 6.469316 9.033113 7.970328 7.754315 6.813070 4.303249 5.059724 2.799025 2.425134 2.422885 1.397740 1.399698 0.000000 6.153129 6.542786 6.656955 1.120839 2.167049 2.155781 2.158112 3.450664 2.578867 2.729346 4.777301 7.409750 4.590825 3.976428 6.869696 8.036831 5.742504 6.232115 7.038194 7.660090 7.861105 8.941188 9.111691 9.598450 0.000000 7.475595 7.746486 8.429349 2.176941 1.107465 3.475458 2.691015 4.101029 4.509984 2.166982 6.133299 8.704511 5.440660 5.765962 8.407908 8.952042 6.994095 7.718554 8.028343 8.703372 8.574011 9.794170 9.678396 10.241997 2.535903 0.000000 6.242852 6.726637 7.791072 2.187274 1.106847 2.765973 2.824703 2.819847 4.021043 2.167607 5.001082 7.554712 4.077379 5.000154 7.308260 7.587333 6.449350 6.984875 7.487989 8.401629 7.804319 9.474786 8.949744 9.723747 3.093480 1.765247 0.000000 6.319995 7.757446 8.439813 2.194716 2.783405 2.830222 1.095160 2.893982 4.093031 4.245917 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5.389960 4.349179 3.825264 1.797113 1.792171 0.000000 4.659034 2.524855 3.235813 5.573409 5.650154 4.681961 7.044125 5.135392 3.857830 4.591214 4.141749 3.996936 4.911844 3.536985 4.563263 4.783967 1.104171 2.141457 2.176775 3.386066 2.750248 4.575791 4.124910 4.873799 5.486570 6.583755 6.006809 7.422071 7.306878 7.754985 6.005558 3.939050 3.649357 4.537457 5.143393 4.491667 5.652561 3.375566 4.426868 5.644177 4.724528 5.837909 4.792314 0.000000 5.588823 3.300702 2.613244 6.458960 6.757290 5.670176 7.891868 6.378679 4.543420 5.718060 5.155209 4.581772 6.169623 4.219785 5.099621 5.695188 1.102031 2.129622 2.175499 2.668721 3.446510 4.070705 4.616511 4.869182 6.090005 7.580493 7.313764 8.453689 7.990170 8.536080 7.343088 4.248826 4.963336 5.345215 6.351889 4.683654 7.002420 3.624819 4.633999 6.107277 5.920947 6.641576 5.677373 1.795442 0.000000 7.475720 4.670301 3.774990 8.824035 8.969344 8.072815 10.288092 8.702361 6.971400 7.759027 7.323357 5.796974 8.378845 6.538446 6.715624 6.719762 2.755676 3.570864 2.178176 1.096605 3.437592 2.178725 3.918948 3.442616 8.424498 9.743309 9.505579 10.844015 10.412467 10.887815 9.637155 6.658770 7.027079 7.343115 8.193916 5.540576 9.096847 5.846979 6.345943 7.572915 7.190364 7.596194 6.344654 3.690859 2.432458 0.000000 5.393799 2.867363 4.481493 7.486898 7.251842 6.507878 8.903060 6.478398 5.975158 6.136863 5.383287 4.099127 5.957369 5.394626 5.271836 4.098495 2.757915 3.296741 2.176062 3.435158 1.095966 3.920139 2.180278 3.445096 7.650509 8.219957 7.289478 9.033025 9.285443 9.657974 7.154653 6.326040 5.116447 6.378174 6.334068 4.570305 6.293895 5.339684 5.607123 6.157066 4.063734 5.164697 3.569360 2.582338 3.786882 4.340899 0.000000 9.267131 6.251778 5.840195 10.895072 10.804717 10.155834 12.407568 10.633305 9.186352 9.455918 9.279070 7.283659 10.239947 8.706034 8.499770 7.820856 4.733375 5.509256 3.448429 2.177215 3.920027 1.095825 3.439682 2.179810 10.581660 11.565397 11.236506 12.878093 12.641963 12.990432 11.482194 8.975241 8.711209 9.131600 9.661659 6.958444 10.813884 8.100753 8.345624 9.264978 8.341521 8.647165 7.127061 5.513150 4.759108 2.504972 5.015946 0.000000 7.690828 5.053761 6.326890 9.840445 9.422333 8.960871 11.283177 8.903951 8.455513 8.171070 7.841148 6.027511 8.375314 7.885445 7.418383 5.733766 4.736277 5.340702 3.447719 3.918275 2.175936 3.438987 1.095938 2.180232 9.973877 10.308747 9.430291 11.392241 11.729975 11.975129 9.492454 8.731526 7.252431 8.369337 8.135719 6.222288 8.590995 7.746259 7.805163 8.156016 5.868216 6.621074 4.831035 4.840578 5.576127 5.014879 2.508466 4.347213 0.000000 9.362796 6.406967 6.864005 11.330177 11.003153 10.529978 12.841107 10.724445 9.798372 9.634829 9.496631 7.384187 10.246484 9.255935 8.795235 7.424351 5.469334 6.192075 3.939593 3.443970 3.444578 2.180999 2.182455 1.095800 11.243315 11.815148 11.211801 13.120698 13.214990 13.468530 11.429436 9.832576 8.810138 9.570001 9.643161 7.248260 10.612578 8.870761 8.951477 9.517180 7.813280 8.242729 6.512224 5.949235 5.944430 4.348398 4.351224 2.513692 2.514033 0.000000 0.3143086 0.1245579 0.1014951 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= 285 285 285 285 285 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16198 LenP2D= 49316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.25D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 282 282 282 282 283 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1039.62592154752 -1039.71801148659 -0.092089939069 -1039.98388093038 -0.265869443793 -1038.68810501040 1.295775919983 -1039.96674516000 -1.278640149603 -1040.11901100675 -0.152265846752 -1040.11974019186 -0.000729185109 -1040.12005592157 -0.000315729706 -1040.12015632112 -0.000100399550 -1040.12016300279 -0.000006681674 -1040.12018850698 -0.000025504190 -1040.12019537820 -0.000006871225 -1040.12019400899 0.000001369217 -1040.12019559570 -0.000001586711 -1040.12019564596 -0.000000050262 -1040.12019564777 -0.000000001804 -1040.12019564793 -0.000000000167 -1040.12019564793 -0.000000000002 -1040.12019565 18 1.035947526237e+03 -6.509990908576e+03 2.390263198471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 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. 2.10656844e-01 2.59279461e-01 -4.25846199e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003544458 -0.008292803 -0.003788114 -0.004127184 0.006819911 -0.019087330 0.010457961 -0.019507204 0.065085327 -0.004711419 0.004137100 0.002094545 -0.003988877 0.002865959 -0.000598990 -0.006287459 0.009724458 0.004321520 -0.004190878 -0.001737533 0.004293305 -0.005317576 0.001502417 -0.005180054 0.000055945 0.001984808 0.003403735 0.003728240 0.002333889 -0.004296637 -0.004361651 -0.004321447 -0.009776658 0.008153700 -0.003751954 0.003494041 -0.001078567 0.001420355 0.001814979 0.004112884 -0.001787242 0.005372574 0.003399410 -0.013445212 0.007389892 -0.001042588 -0.005800464 -0.009691322 -0.021936753 0.009436826 0.003777142 -0.013076783 0.021056581 -0.044321601 -0.005388825 -0.000665114 0.002134061 -0.001144336 0.001695468 0.003836575 -0.001012177 -0.005630133 -0.005147408 0.003621446 0.008300719 0.006506356 0.005588556 -0.002292424 -0.008121790 0.008681667 0.005323202 -0.002649351 0.000944690 -0.003607005 -0.005643953 -0.001081106 0.000507183 0.000746504 0.000220742 -0.001829210 -0.000160085 0.000074903 -0.003034687 -0.006545410 -0.000543274 -0.003770475 0.004442109 -0.005343589 0.005503552 -0.000142569 -0.002594278 0.000011037 -0.003470086 -0.001368074 0.003400696 0.002785017 0.004147662 -0.003327090 0.000266714 -0.000984308 0.003792511 0.006247203 0.000851464 0.004437123 -0.005123243 -0.004027661 -0.003763697 -0.001430455 0.001786451 -0.003800603 -0.002680436 0.000209842 0.001621386 0.003109734 0.005132713 -0.004030816 -0.002337024 0.007428961 0.004609338 0.003558077 -0.000376828 0.000139539 0.002025641 0.002703693 -0.005791358 0.000409027 0.004245105 0.002117696 0.001388773 0.005189873 -0.004672790 0.004626337 0.005964844 -0.002657118 -0.002464777 -0.003425753 0.000599595 0.003854451 -0.001305560 -0.001241525 -0.001574101 0.001649657 0.003656559 0.002520984 0.002520426 -0.001025324 -0.004035222 0.004300215 0.002785321 -0.001238007 0.065085327 0.008468747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1040.13636766121 -1040.13638153657 -0.000013875351 -1040.13632062013 0.000060916435 -1040.13632468553 -0.000004065404 -1040.13632235639 0.000002329143 -1040.13632568586 -0.000003329465 -1040.13632586861 -0.000000182755 -1040.13632587477 -0.000000006162 -1040.13632587491 -0.000000000139 -1040.13632587498 -0.000000000072 -1040.13632587510 -0.000000000113 -1040.13632588 11 1.034787241194e+03 -6.404430733323e+03 2.338239416846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807806 -18.788402 -18.765292 -10.033513 -9.971700 -9.960635 -9.959996 -9.923607 -9.918911 -9.908511 -9.908287 -9.907769 -9.907644 -9.905825 -9.901870 -9.901722 -9.901555 -9.901178 -9.900156 -9.898321 -9.893819 -9.888361 -9.879394 -9.875798 -1.011203 -0.963169 -0.933036 -0.781886 -0.775701 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0.77570 0.31567 0.79385 0.80558 0.92667 -0.00129 0.06597 -0.05660 1.17450 0.81402 0.75146 0.53944 0.91462 0.66743 0.94791 0.07965 0.02188 0.06926 1.17434 0.81407 0.74725 0.56261 0.87320 0.86889 0.88726 0.10841 0.20324 0.16823 1.17430 0.81410 0.74591 0.52347 0.89683 0.85363 0.88981 0.14868 0.14125 0.14458 1.17439 0.81412 0.74477 0.63003 0.78930 0.95713 0.85022 0.06334 0.20451 0.13265 1.17421 0.81432 0.72521 0.70097 0.93310 0.92150 0.87039 0.22444 0.19657 0.13994 1.17419 0.81410 0.72137 0.74730 0.90161 0.84943 0.95671 0.14473 0.10413 0.24489 1.17469 0.81388 0.81062 0.24861 0.71458 0.89796 0.80784 0.16813 0.01572 0.06110 1.17442 0.81400 0.75594 0.39293 0.85107 0.81125 0.91041 -0.07929 0.11606 -0.18720 1.17440 0.81407 0.75344 0.54824 0.87293 0.80944 0.92608 0.11390 0.17790 0.20622 1.17440 0.81405 0.75348 0.54988 0.88201 0.81655 0.91138 0.14136 0.21004 0.10882 1.17442 0.81416 0.75631 0.51753 0.87564 0.81119 0.91543 0.11131 0.21014 0.03656 1.17442 0.81415 0.75589 0.51973 0.86960 0.80370 0.92932 0.06012 0.15291 0.14476 1.17442 0.81418 0.75544 0.53406 0.88639 0.81013 0.90510 0.16608 0.19156 0.00293 0.51733 0.28238 0.51429 0.28960 0.51453 0.28832 0.51156 0.28021 0.51057 0.26168 0.51118 0.27836 0.51688 0.25349 0.51666 0.24999 0.50996 0.26009 0.51064 0.28625 0.51122 0.27556 0.51078 0.25464 0.51248 0.24164 0.51576 0.24860 0.51321 0.24178 0.51239 0.26055 0.50651 0.24067 0.50790 0.28551 0.50844 0.25791 0.50532 0.24308 0.50871 0.25775 0.51559 0.24741 0.51429 0.23683 0.51592 0.25757 0.51602 0.25813 0.51585 0.25534 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 47 48 49 50 O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.279872 -0.259447 -0.248038 -0.216962 -0.364424 0.548433 -0.718947 -0.382088 -0.494683 -0.693912 0.385981 0.019836 -0.407482 -0.332566 -0.360459 -0.700647 -0.658451 0.286872 0.440403 -0.396608 -0.361970 -0.222684 -0.224601 -0.240298 0.200283 0.196111 0.197147 0.208223 0.227741 0.210455 0.229633 0.233345 0.229950 0.203101 0.213218 0.234582 0.245876 0.235643 0.245009 0.227068 0.252814 0.206596 0.233651 0.251592 0.233540 0.236997 0.248882 0.226508 0.225845 0.228804 0.00000 2.22999173e-01 1.95679696e-01 -3.85204178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5668 0.4974 -0.9791 1.2358 -133.9625 -139.1647 -143.4935 -3.7906 -2.8373 3.5081 4.9111 -0.2912 -4.6199 -3.7906 -2.8373 3.5081 64.6615 -36.5549 -78.4837 63.5067 39.9800 -42.9763 6.5361 9.4939 1.3544 -1.5654 -9491.4425 -3991.9408 -1257.9499 -640.6774 -488.1687 -880.3404 -8.3730 -511.7097 43.5735 -2103.3291 -1774.0616 -797.8343 47.5850 -95.8374 -191.2528 0 -1040.1363259 4.641E-9 1.094E-5 3.6512825,-0.2164719,-3.4348106,-2.8181928,-2.1094719,2.6081964 C01 [X(C21H26O3)] 0.2229992 0.1956797 -0.3852042 @ 0.000011119 -0.000040420 0.000030773 -0.000013247 0.000003671 0.000027195 -0.000007355 0.000015080 -0.000003563 -0.000001942 -0.000004836 0.000006944 0.000004887 -0.000006196 -0.000008312 -0.000006969 -0.000010855 -0.000019600 0.000005744 0.000000013 -0.000015802 -0.000009533 0.000007029 0.000005354 0.000011878 0.000004712 0.000006404 -0.000003945 -0.000010256 -0.000003863 -0.000025799 0.000030503 -0.000004565 0.000031367 0.000000912 -0.000026110 0.000021859 -0.000014044 0.000005741 -0.000005529 0.000001942 0.000004467 0.000014680 0.000009908 -0.000024929 0.000011826 0.000006368 0.000043418 -0.000005622 -0.000031290 0.000018131 0.000002309 0.000004565 -0.000010401 0.000008932 0.000023962 -0.000013770 -0.000016697 -0.000000791 0.000002327 -0.000004939 -0.000001640 -0.000004295 0.000002823 0.000009295 -0.000004506 -0.000002081 0.000002540 -0.000001640 -0.000002080 0.000007621 0.000002062 -0.000003481 -0.000005106 -0.000003888 -0.000002350 -0.000007839 -0.000006843 0.000001057 -0.000010812 -0.000006073 -0.000001276 -0.000010503 -0.000002646 -0.000000367 -0.000007562 0.000000466 -0.000000692 -0.000006900 -0.000005449 0.000004241 -0.000009292 -0.000001537 -0.000006337 0.000001104 -0.000002734 0.000001834 -0.000003539 -0.000006113 -0.000002982 -0.000002265 -0.000008072 -0.000001347 -0.000006610 -0.000010666 -0.000002544 0.000004111 0.000012507 0.000002988 -0.000004899 0.000002946 -0.000001333 -0.000000368 -0.000003673 -0.000000697 0.000006126 0.000021473 -0.000005064 0.000006023 0.000006911 0.000006824 -0.000000030 0.000001169 -0.000000364 -0.000001365 0.000003936 0.000004357 0.000002403 0.000003235 -0.000004095 0.000011265 -0.000001169 -0.000000727 0.000012682 -0.000002419 -0.000002213 0.000010271 -0.000001467 0.000001874 -0.000001370 0.000001029 -0.000005083 0.000010025 -0.000000846 -0.000001329 0.000000819 -0.000000690 -0.000002582 0.000005841 -0.000000844 300.2228999999998 AuxInfo=1/0/N:10,7,16,5,24,22,23,20,21,8,9,13,14,17,15,4,12,19,6,11,18,3,1,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.1/rA:50OOO1CCC3CC3C3CC3CC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s5;s1;s2;s8s11;s9s11;s1s12;s12;;s2s3s17;s17;s19;s19;s20;s21;s22s23;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000228656 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:10,7,16,5,24,22,23,20,21,8,9,13,14,17,15,4,12,19,6,11,18,3,1,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.1/rA:50OOO1CCC3CC3C3CC3CC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s5;s1;s2;s8s11;s9s11;s1s12;s12;;s2s3s17;s17;s19;s19;s20;s21;s22s23;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24493.inp" -scrdir="/scratch/" chk=000228656-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 000228656 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000190 0.000052 0.071350 0.024461 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.764652e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1991.2677506149 292 680 292 88 88 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 50 50 50 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 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:10,7,16,5,24,22,23,20,21,8,9,13,14,17,15,4,12,19,6,11,18,3,1,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.1/rA:50OOO1CCC3CC3C3CC3CC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s5;s1;s2;s8s11;s9s11;s1s12;s12;;s2s3s17;s17;s19;s19;s20;s21;s22s23;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.035433 0.000000 4.273523 2.333128 0.000000 5.795965 6.687694 7.302886 0.000000 6.526268 7.055898 7.957532 1.558800 0.000000 4.265893 5.358698 6.105639 1.530635 2.561647 0.000000 6.518842 7.908144 8.494835 1.551580 2.556710 2.550906 0.000000 3.685394 5.306894 6.478591 2.574997 3.197347 1.421907 3.144219 0.000000 3.776627 4.481440 4.837450 2.567323 3.622472 1.414604 3.657874 2.423261 0.000000 6.531128 6.377682 7.282023 2.598569 1.543137 3.116879 3.950654 3.833436 3.715542 0.000000 1.411520 3.344602 4.436345 4.390296 5.173944 2.859720 5.177636 2.446978 2.441117 5.258104 0.000000 2.499111 1.503300 2.787215 7.428174 7.965697 5.970122 8.458750 5.698578 5.123315 7.504589 3.403758 0.000000 2.377452 4.429818 5.780972 3.873335 4.495402 2.467362 4.460585 1.406669 2.806742 4.856058 1.417219 4.550995 0.000000 2.517365 3.380029 3.825278 3.880696 4.819586 2.477412 4.852688 2.822899 1.415447 4.769782 1.414442 3.791747 2.448037 0.000000 1.467529 2.503529 3.218971 6.744824 7.528380 5.238344 7.573842 4.939764 4.402076 7.346766 2.498803 1.540702 3.745954 2.989776 0.000000 2.973081 2.413064 4.213823 8.093352 8.444399 6.634521 9.080473 6.076707 6.052976 7.995368 4.037276 1.528475 4.832486 4.795615 2.571913 0.000000 4.962664 2.401870 2.479290 6.458151 6.659932 5.519457 7.898079 5.999888 4.508622 5.618343 4.664274 3.806703 5.641326 3.996519 4.528734 4.754884 0.000000 3.923942 1.395050 1.254016 6.731659 7.185861 5.539794 8.022335 5.831525 4.419762 6.402328 3.965593 2.474106 5.171579 3.478113 3.184706 3.684955 1.524929 0.000000 6.020317 3.102077 3.407267 7.737603 7.727695 6.848080 9.217983 7.213830 5.954019 6.527566 5.904775 4.437335 6.800345 5.425664 5.514642 5.069493 1.529762 2.527571 0.000000 7.232304 4.281764 3.949187 8.814632 8.829116 8.010581 10.306449 8.497082 7.021508 7.571068 7.144932 5.469185 8.117286 6.534486 6.556049 6.179170 2.557261 3.450449 1.417189 0.000000 6.104947 3.273144 4.349070 8.089522 7.891706 7.166013 9.554390 7.295648 6.486190 6.680821 6.100251 4.527180 6.810740 5.920478 5.769612 4.718043 2.561632 3.297496 1.418313 2.443468 0.000000 8.320222 5.298760 5.176527 10.038189 9.922684 9.252622 11.549494 9.658188 8.337162 8.592510 8.329101 6.393401 9.243860 7.832661 7.634856 6.870559 3.860299 4.672881 2.458639 1.413936 2.824212 0.000000 7.360341 4.521989 5.487561 9.404966 9.095331 8.529317 10.880880 8.617640 7.889367 7.815899 7.450653 5.608663 8.118580 7.326495 6.970774 5.592935 3.861386 4.560309 2.457352 2.822347 1.412453 2.444801 0.000000 8.380541 5.402221 5.840537 10.306200 10.045321 9.485529 11.813674 9.715292 8.720784 8.704335 8.466307 6.458017 9.248440 8.180013 7.820964 6.618617 4.373534 5.131385 2.843796 2.450240 2.451259 1.413602 1.414991 0.000000 6.244215 6.830599 7.114299 1.110411 2.163126 2.144891 2.164773 3.457268 2.604380 2.778458 4.840535 7.655160 4.612128 4.018984 6.998980 8.485395 6.275369 6.644541 7.592667 8.537615 8.118196 9.800523 9.434571 10.207112 0.000000 7.595850 8.119904 8.916002 2.178249 1.108995 3.501043 2.700399 4.179007 4.530967 2.181044 6.227884 9.052340 5.527941 5.810857 8.590973 9.552091 7.573718 8.177386 8.617212 9.648309 8.814200 10.725253 9.978143 10.878047 2.514834 0.000000 6.380546 7.149728 8.328203 2.187052 1.109096 2.805723 2.824203 2.911129 4.058750 2.181807 5.113099 7.960329 4.182740 5.065542 7.527595 8.251862 7.060979 7.487451 8.060658 9.258897 8.048961 10.296224 9.220056 10.281820 3.081124 1.775495 0.000000 6.444027 8.081136 8.920524 2.206700 2.827405 2.852829 1.106268 2.917509 4.148106 4.303400 5.187126 8.537522 4.213647 5.162945 7.645253 8.989701 8.326381 8.378355 9.591832 10.767680 9.783015 11.966378 11.085861 12.114371 3.098292 3.044762 2.644300 0.000000 6.371422 7.965250 8.338366 2.206161 3.526968 2.788583 1.104714 3.414165 3.609475 4.786555 5.089240 8.380383 4.538181 4.701898 7.344429 9.107498 8.056430 8.020319 9.461908 10.511199 9.900629 11.811464 11.269034 12.159719 2.528061 3.729241 3.835421 1.785324 0.000000 7.599017 8.835945 9.349495 2.200803 2.794058 3.510448 1.106224 4.183026 4.545028 4.202464 6.240065 9.468334 5.533099 5.826523 8.624195 10.106665 8.619851 8.872319 9.907782 10.938959 10.269275 12.166396 11.565049 12.456047 2.498322 2.474962 3.184494 1.785760 1.792599 0.000000 4.536709 6.234975 7.540109 2.787626 3.096792 2.185834 3.000631 1.096820 3.424681 3.997916 3.432164 6.607772 2.159374 3.919551 5.880931 6.814789 6.934001 6.839208 8.068370 9.378709 8.032666 10.486314 9.299284 10.454486 3.843577 3.948829 2.486121 2.419462 3.466930 3.946766 0.000000 4.674633 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5.748133 8.161212 8.537615 6.189044 7.094809 6.891682 7.912847 6.884513 8.799492 7.883825 8.788880 3.790650 2.521238 2.527474 4.971294 5.682907 4.868980 4.631068 4.875538 1.788416 1.787177 0.000000 3.424895 2.118444 2.488453 8.276037 8.871597 6.843067 9.319427 6.687546 5.858919 8.352481 4.333390 1.108399 5.568469 4.521999 2.150034 2.197023 4.030623 2.588617 4.517831 5.307116 4.763147 6.176757 5.716644 6.361380 8.399717 9.939451 8.942270 9.469060 9.174943 10.313670 7.635741 6.307009 7.318129 8.509118 9.051668 0.000000 2.542820 4.857051 6.435828 4.760158 5.233862 3.464518 5.180693 2.186526 3.901202 5.638759 2.164915 4.760099 1.094608 3.430318 4.007959 4.720895 6.362858 5.804483 7.390533 8.746186 7.228581 9.787236 8.456595 9.663000 5.593505 6.239364 4.725025 4.731066 5.283562 6.240023 2.503452 4.998330 4.907000 6.383140 6.285061 5.811736 0.000000 2.828923 3.060024 2.895397 4.734645 5.687362 3.452950 5.737606 3.916630 2.167520 5.472616 2.198203 3.446334 3.453031 1.094192 2.726451 4.711788 3.532784 2.820392 4.998149 5.961104 5.690166 7.299006 7.078114 7.786550 4.670061 6.640059 6.038056 6.149906 5.499279 6.657774 5.013397 2.470306 4.706897 5.454483 6.448075 3.945600 4.349797 0.000000 2.143283 2.767866 2.669906 6.494014 7.415887 5.057075 7.333422 5.043602 4.003600 7.232330 2.665199 2.192074 4.051896 2.628081 1.103266 3.523255 4.288842 2.943550 5.446619 6.363628 5.964387 7.554216 7.220666 7.934885 6.587603 8.429809 7.568712 7.554338 7.010727 8.343264 6.070785 4.479274 6.343749 7.348657 8.129685 2.476276 4.547554 2.036501 0.000000 2.050421 3.442913 3.989106 7.604169 8.447451 6.088317 8.295395 5.668490 5.320859 8.363065 3.295744 2.154491 4.392124 3.924897 1.105220 2.822922 5.548667 4.133607 6.443913 7.420797 6.647031 8.433933 7.761779 8.590509 7.897507 9.502715 8.387089 8.300734 7.985236 9.369583 6.539816 6.000775 7.416591 8.659262 9.178794 2.459720 4.456181 3.670796 1.790575 0.000000 2.626746 2.689692 4.780741 7.458250 7.718767 6.024677 8.398182 5.309580 5.657040 7.352861 3.552986 2.173865 4.073916 4.515988 2.810117 1.102013 4.947335 4.072713 5.356246 6.605672 4.885210 7.329084 5.825541 6.994225 7.965302 8.825814 7.420460 8.213033 8.503606 9.422080 5.944192 6.498799 6.282267 7.898687 7.849880 3.107757 3.840216 4.685958 3.815382 3.174493 0.000000 3.329973 3.391726 4.872553 8.849345 9.288251 7.352057 9.720030 6.700674 6.788070 8.949167 4.603685 2.170804 5.365484 5.468677 2.848178 1.105095 5.754002 4.559674 6.071238 7.098317 5.741843 7.746110 6.525994 7.494044 9.273644 10.396032 9.050503 9.576570 9.668810 10.779134 7.401838 7.550015 7.879741 9.398993 9.518084 2.535427 5.111758 5.363379 3.853334 2.651528 1.789401 0.000000 3.983602 2.617804 4.425748 8.708940 8.918763 7.312818 9.800462 6.819626 6.716001 8.302627 4.903559 2.173328 5.665765 5.531905 3.520127 1.102774 4.673360 3.796029 4.646472 5.680500 4.100571 6.180892 4.769832 5.786822 9.063476 10.016577 8.742153 9.733081 9.902492 10.787956 7.535283 7.373325 7.198851 8.707545 8.746371 2.544635 5.580186 5.389960 4.349179 3.825264 1.797113 1.792171 0.000000 4.659034 2.524855 3.235814 5.573409 5.650153 4.681960 7.044125 5.135393 3.857830 4.591214 4.141749 3.996936 4.911844 3.536985 4.563263 4.783968 1.104172 2.141458 2.176776 3.386066 2.750248 4.575791 4.124909 4.873798 5.486570 6.583755 6.006809 7.422070 7.306878 7.754985 6.005558 3.939050 3.649357 4.537456 5.143393 4.491668 5.652562 3.375566 4.426868 5.644178 4.724528 5.837909 4.792314 0.000000 5.588823 3.300701 2.613244 6.458960 6.757290 5.670175 7.891867 6.378679 4.543419 5.718060 5.155208 4.581772 6.169623 4.219785 5.099621 5.695188 1.102031 2.129622 2.175499 2.668721 3.446510 4.070705 4.616511 4.869182 6.090005 7.580493 7.313765 8.453689 7.990169 8.536080 7.343088 4.248826 4.963335 5.345215 6.351889 4.683653 7.002420 3.624818 4.633998 6.107276 5.920947 6.641575 5.677373 1.795442 0.000000 7.475719 4.670300 3.774989 8.824034 8.969343 8.072814 10.288091 8.702361 6.971400 7.759026 7.323356 5.796974 8.378845 6.538445 6.715623 6.719761 2.755675 3.570863 2.178176 1.096605 3.437591 2.178725 3.918948 3.442615 8.424497 9.743309 9.505578 10.844015 10.412467 10.887814 9.637155 6.658770 7.027078 7.343114 8.193916 5.540575 9.096847 5.846979 6.345942 7.572914 7.190363 7.596193 6.344653 3.690858 2.432457 0.000000 5.393799 2.867363 4.481493 7.486899 7.251843 6.507878 8.903060 6.478399 5.975158 6.136864 5.383287 4.099128 5.957369 5.394626 5.271836 4.098495 2.757915 3.296742 2.176061 3.435158 1.095965 3.920138 2.180277 3.445095 7.650510 8.219958 7.289478 9.033026 9.285443 9.657974 7.154654 6.326040 5.116448 6.378174 6.334069 4.570305 6.293895 5.339684 5.607122 6.157066 4.063734 5.164696 3.569360 2.582338 3.786882 4.340898 0.000000 9.267130 6.251777 5.840195 10.895072 10.804717 10.155833 12.407567 10.633305 9.186352 9.455918 9.279069 7.283659 10.239946 8.706033 8.499769 7.820856 4.733374 5.509255 3.448429 2.177214 3.920026 1.095824 3.439682 2.179809 10.581660 11.565397 11.236506 12.878092 12.641962 12.990431 11.482193 8.975241 8.711208 9.131599 9.661659 6.958444 10.813884 8.100753 8.345624 9.264978 8.341520 8.647165 7.127060 5.513149 4.759108 2.504972 5.015945 0.000000 7.690828 5.053761 6.326890 9.840445 9.422333 8.960871 11.283176 8.903952 8.455513 8.171070 7.841148 6.027511 8.375314 7.885445 7.418383 5.733765 4.736277 5.340702 3.447718 3.918275 2.175936 3.438987 1.095937 2.180232 9.973877 10.308747 9.430292 11.392241 11.729974 11.975129 9.492454 8.731526 7.252430 8.369337 8.135719 6.222287 8.590995 7.746258 7.805162 8.156015 5.868216 6.621073 4.831034 4.840577 5.576126 5.014878 2.508466 4.347212 0.000000 9.362795 6.406968 6.864005 11.330178 11.003153 10.529978 12.841106 10.724445 9.798372 9.634830 9.496632 7.384188 10.246485 9.255935 8.795234 7.424351 5.469334 6.192075 3.939593 3.443970 3.444578 2.180999 2.182455 1.095800 11.243316 11.815148 11.211802 13.120698 13.214989 13.468531 11.429437 9.832576 8.810138 9.570001 9.643161 7.248260 10.612578 8.870761 8.951476 9.517180 7.813280 8.242729 6.512224 5.949235 5.944431 4.348398 4.351223 2.513692 2.514033 0.000000 C21H26O3 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 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:10,7,16,5,24,22,23,20,21,8,9,13,14,17,15,4,12,19,6,11,18,3,1,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.1/rA:50OOO1CCC3CC3C3CC3CC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s5;s1;s2;s8s11;s9s11;s1s12;s12;;s2s3s17;s17;s19;s19;s20;s21;s22s23;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3143086 0.1245579 0.1014951 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= 19306 NPrTT= 97602 LenC2= 16198 LenP2D= 49316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.25D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 282 282 282 282 282 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1039.65904998925 -1039.70467509518 -0.045625105923 -1039.95346222644 -0.248787131261 -1038.97769749516 0.975764731276 -1040.04290434789 -1.065206852731 -1040.13195712015 -0.089052772254 -1040.13587545992 -0.003918339772 -1040.13616058942 -0.000285129499 -1040.13621734197 -0.000056752549 -1040.13622478057 -0.000007438601 -1040.13637427703 -0.000149496467 -1040.13637964038 -0.000005363343 -1040.13637705221 0.000002588171 -1040.13638005383 -0.000003001629 -1040.13638017219 -0.000000118355 -1040.13638017420 -0.000000002007 -1040.13638017456 -0.000000000363 -1040.13638017457 -0.000000000008 -1040.13638017 18 1.034786916751e+03 -6.404430039182e+03 2.338238991642e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278434 IEndB= 278434 NGot= 402653184 MDV= 402476947 LenX= 402476947 LenY= 402391242 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652388 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= 710000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 3.66D+02 7.94D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.19D+02 1.95D+00. 150 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 3.95D-01 4.68D-02. 150 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.16D-04 9.00D-04. 84 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.43D-08 1.35D-05. 4 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.99D-12 1.03D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.23D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 691 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.686 -7.606 219.172 -4.633 -11.780 208.348 414.833 -19.860 357.809 -32.321 -39.262 445.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8436S Sat Jan 6 14:44:12 2018 -18.80783 -18.78843 -18.76529 -10.03352 -9.97170 -9.96066 -9.96000 -9.92361 -9.91890 -9.90851 -9.90829 -9.90777 -9.90764 -9.90583 -9.90189 -9.90172 -9.90156 -9.90118 -9.90016 -9.89832 -9.89382 -9.88835 -9.87939 -9.87579 -1.01121 -0.96318 -0.93304 -0.78189 -0.77569 -0.73956 -0.72375 -0.70987 -0.67566 -0.67486 -0.66787 -0.64864 -0.64470 -0.62762 -0.57713 -0.56217 -0.55181 -0.54736 -0.53841 -0.53049 -0.50815 -0.49630 -0.47154 -0.46656 -0.44238 -0.43966 -0.43415 -0.41986 -0.41601 -0.41386 -0.40574 -0.39703 -0.39042 -0.38550 -0.37883 -0.37481 -0.37089 -0.36782 -0.36299 -0.35955 -0.35273 -0.34986 -0.34608 -0.34245 -0.33994 -0.32371 -0.32269 -0.31945 -0.31054 -0.30738 -0.30142 -0.30040 -0.29590 -0.28878 -0.27791 -0.27529 -0.27095 -0.27078 -0.25674 -0.23983 -0.22747 -0.22263 -0.21622 -0.18435 -0.05828 -0.03951 -0.03595 -0.03182 -0.02001 0.03641 0.06345 0.07318 0.08415 0.09061 0.09540 0.09719 0.10012 0.10504 0.11201 0.11424 0.11672 0.12019 0.12881 0.12945 0.13531 0.13666 0.13907 0.14164 0.14678 0.14915 0.15454 0.15913 0.16220 0.16373 0.16889 0.17009 0.17296 0.17660 0.17948 0.18718 0.18994 0.19256 0.19404 0.19789 0.20120 0.20882 0.21326 0.21701 0.21782 0.22362 0.23253 0.24047 0.24739 0.25300 0.25875 0.26489 0.26681 0.27180 0.27461 0.28552 0.28952 0.29227 0.29566 0.30281 0.31367 0.31559 0.31920 0.32408 0.32589 0.33274 0.33607 0.34006 0.34261 0.34424 0.34694 0.35500 0.35958 0.36633 0.36959 0.37201 0.37517 0.38152 0.38625 0.38813 0.39548 0.40207 0.40500 0.40955 0.41204 0.41412 0.42703 0.43228 0.43731 0.43919 0.44849 0.46090 0.46349 0.46454 0.46903 0.47704 0.48712 0.48779 0.49489 0.50593 0.51189 0.52777 0.52886 0.53656 0.54729 0.56028 0.56559 0.57679 0.60259 0.61114 0.61493 0.62455 0.62872 0.64268 0.65121 0.66255 0.66602 0.68225 0.68710 0.71853 0.73411 0.73765 0.75351 0.78662 0.80095 0.82213 0.83705 0.84209 0.87112 0.88754 0.90663 0.91052 0.91327 0.91726 0.92311 0.93435 0.93829 0.95149 0.95940 0.97197 0.98053 0.99384 0.99476 1.01344 1.02692 1.03223 1.05225 1.06008 1.06128 1.06752 1.08496 1.09720 1.10156 1.10730 1.11239 1.11916 1.12932 1.13962 1.14574 1.15166 1.15735 1.17137 1.18126 1.20617 1.23552 1.24021 1.25752 1.26268 1.28010 1.30828 1.31553 1.35160 1.37098 1.38664 1.43360 1.48827 1.51724 1.69217 1.75708 1.83217 22.28964 22.31538 22.43780 22.46843 22.52054 22.54280 22.55107 22.56994 22.58919 22.59379 22.62149 22.62815 22.63473 22.64878 22.66175 22.66688 22.67619 22.69397 22.72959 22.77537 22.79770 41.52221 41.53922 41.57665 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 47 48 49 50 O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.279780 -0.259386 -0.248040 -0.216829 -0.364314 0.548137 -0.718950 -0.381877 -0.494638 -0.693999 0.385338 0.019885 -0.407670 -0.332090 -0.360131 -0.700790 -0.658269 0.286783 0.440388 -0.396488 -0.362229 -0.222703 -0.224524 -0.240291 0.200267 0.196076 0.197116 0.208218 0.227745 0.210454 0.229583 0.233359 0.229971 0.203126 0.213227 0.234586 0.245871 0.235640 0.244967 0.226979 0.252849 0.206624 0.233683 0.251557 0.233525 0.236950 0.248956 0.226513 0.225827 0.228802 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C C C C C C C C C C C C C -0.279780 -0.259386 -0.248040 -0.016562 0.028877 0.548137 -0.072534 -0.152294 -0.261279 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