Gaussian 09 GINC-KIMIK2063 CBGUSER 000193385 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.12179999999984 0 1 AuxInfo=1/0/N:23,22,21,20,15,19,14,18,17,13,16,12,11,10,9,8,5,7,6,4,3,1,2/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s2;s4s12;s5s13;s1s14;s2s3;s6s16;s7s17;s8s18;s3s19;s9s12;s10s15;s11s20;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12392.inp" -scrdir="/scratch/" chk=000193385.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 000193385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 12 15 12 16 16 20 13 38 14 39 17 40 18 41 19 42 21 43 22 44 23 45 13 21 14 24 15 25 22 26 17 27 18 28 19 29 20 30 23 31 32 33 34 35 36 37 1.4285 1.4643 1.4302 1.4137 1.4494 1.4348 1.4093 1.0002 1.4288 0.9825 1.4309 1.0072 1.4294 1.0161 1.4179 1.039 1.4247 0.9899 1.4397 1.0184 1.4287 0.9871 1.5644 1.5316 1.5581 1.1156 1.5423 1.1098 1.5361 1.1118 1.5495 1.1126 1.5527 1.1187 1.5492 1.1127 1.5364 1.119 1.5436 1.1208 1.1094 1.1066 1.1156 1.1022 1.1062 1.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 16 13 14 17 18 19 21 22 23 1 1 1 2 2 13 4 4 4 12 12 14 5 5 5 13 13 15 1 1 1 14 14 22 2 2 2 3 3 17 6 6 6 16 16 18 7 7 7 17 17 19 8 8 8 18 18 20 3 3 3 19 19 23 9 9 9 12 12 32 10 10 10 15 15 34 11 11 11 20 20 36 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 16 20 38 39 40 41 42 43 44 45 2 13 21 13 21 21 12 14 24 14 24 24 13 15 25 15 25 25 14 22 26 22 26 26 3 17 27 17 27 27 16 18 28 18 28 28 17 19 29 19 29 29 18 20 30 20 30 30 19 23 31 23 31 31 12 32 33 32 33 33 15 34 35 34 35 35 20 36 37 36 37 37 109.8756 123.513 116.4962 111.0774 110.3454 108.1673 109.2514 111.5706 109.6902 107.3495 109.9804 108.6111 106.3699 106.858 101.4372 114.5843 118.4325 112.7221 111.2897 104.8684 104.3383 111.3151 112.5122 110.7739 104.9662 109.5492 105.8134 111.4299 114.0885 106.1638 105.8349 103.4184 113.5297 113.044 113.7173 105.3908 103.6365 111.1948 115.689 106.739 113.8837 107.3963 109.6323 106.3882 114.7828 108.5019 109.7855 105.4649 108.2663 104.7799 115.4605 110.4451 111.651 107.6543 111.7752 102.7069 113.1509 110.0295 110.9801 111.5032 109.6358 100.6107 113.025 109.9233 111.4846 109.5964 103.8234 110.3332 111.4174 111.0575 110.3861 108.0018 107.6615 104.5271 111.6959 113.1521 111.3431 110.1365 102.8979 109.2527 113.8245 111.4368 108.9053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 15 15 15 12 12 12 16 16 16 12 12 12 20 20 20 16 16 16 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 1 1 1 2 2 2 21 21 21 1 1 1 2 2 2 13 13 13 4 4 4 12 12 12 24 24 24 5 5 5 13 13 13 25 25 25 1 1 1 14 14 14 26 26 26 2 2 2 3 3 3 27 27 27 6 6 6 16 16 16 28 28 28 7 7 7 17 17 17 29 29 29 8 8 8 18 18 18 30 30 30 3 3 3 19 19 19 31 31 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 15 15 15 12 12 12 16 16 16 16 16 16 20 20 20 13 13 13 14 14 14 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 2 13 21 14 22 26 1 13 21 3 17 27 2 17 27 19 23 31 12 14 24 13 15 25 16 18 28 17 19 29 18 20 30 12 32 33 15 34 35 20 36 37 4 14 24 4 14 24 4 14 24 9 32 33 9 32 33 9 32 33 5 15 25 5 15 25 5 15 25 1 22 26 1 22 26 1 22 26 10 34 35 10 34 35 10 34 35 6 18 28 6 18 28 6 18 28 7 19 29 7 19 29 7 19 29 8 20 30 8 20 30 8 20 30 3 23 31 3 23 31 3 23 31 11 36 37 11 36 37 11 36 37 -80.0958 28.3855 155.797 -25.9882 94.9596 -145.2063 -74.0875 174.1016 45.2907 45.5808 167.5479 -69.7055 162.069 48.2553 -79.6126 -57.5539 68.3845 -174.0689 43.5362 -73.2929 164.7953 70.6025 -175.6259 -52.7213 -163.0062 -37.6858 80.9682 -104.5001 19.6266 138.8955 -80.2447 44.6048 163.6375 61.1286 -179.7428 -61.4645 -43.8201 76.9372 -164.5684 49.1785 170.8694 -73.5321 -139.8572 -18.9713 102.6258 -26.3544 94.5315 -143.8714 99.9603 -139.1538 -17.5568 -71.8832 173.7814 50.2783 167.7621 53.4267 -70.0763 48.0476 -66.2878 170.2091 -121.3449 125.4197 0.8875 116.8193 3.5839 -120.9483 -3.9826 -117.218 118.2498 -104.6658 139.4811 8.0311 12.5464 -103.3067 125.2432 135.4058 19.5527 -111.8973 45.5141 -72.6904 160.7157 161.5609 43.3565 -83.2374 -67.3206 174.475 47.8811 -25.2986 -147.4703 89.3232 89.5202 -32.6515 -155.858 -146.2487 91.5797 -31.6269 27.8184 -91.6483 140.5008 148.7711 29.3044 -98.5465 -88.7122 151.8211 23.9702 -32.7985 -156.8183 78.4072 85.1161 -38.9037 -163.6781 -147.6367 88.3434 -36.431 -69.9679 165.9846 40.7218 51.7666 -72.2809 162.4563 176.0241 51.9766 -73.2863 14.7134 -100.235 136.1311 139.7784 24.83 -98.8039 -95.8066 149.245 25.6111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 15067 LenP2D= 47979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.62D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00214 0.00340 0.00433 0.00605 0.00855 0.00945 0.01114 0.01192 0.01276 0.01321 0.01376 0.01462 0.01553 0.01848 0.01947 0.02544 0.03149 0.03281 0.03537 0.03846 0.04127 0.04220 0.04458 0.04654 0.04744 0.04830 0.04898 0.05065 0.05103 0.05289 0.05549 0.05582 0.05614 0.05702 0.05726 0.05851 0.05934 0.06211 0.06420 0.06584 0.06825 0.07256 0.07370 0.07507 0.07843 0.08012 0.08745 0.09658 0.10736 0.10891 0.11416 0.11456 0.11647 0.11673 0.12413 0.13229 0.13546 0.13648 0.13927 0.14181 0.15130 0.15887 0.15963 0.16006 0.16016 0.16078 0.16704 0.17070 0.17474 0.17717 0.18106 0.19425 0.19876 0.20735 0.21606 0.22188 0.22485 0.23439 0.24426 0.24834 0.25938 0.26835 0.27317 0.27638 0.27866 0.28644 0.29167 0.29654 0.30502 0.31086 0.31533 0.31689 0.31906 0.32073 0.32173 0.32332 0.32382 0.32602 0.32636 0.32883 0.32961 0.33012 0.33245 0.33468 0.33579 0.36260 0.36335 0.37586 0.39409 0.39816 0.40440 0.41130 0.41214 0.41501 0.41821 0.42584 0.43120 0.44105 0.44764 0.45533 0.46231 0.47400 0.48046 0.49506 0.50007 0.50892 0.80109 1.06478 RFO step: Lambda=-1.91183900D-06. 1 2 3 0.00146049 0.00000128 0.00000000 0.00000233 0.00000212 0.00000212 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 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 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 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.75342 2.85036 2.80101 2.72405 2.78893 2.79043 2.73782 1.88073 2.76672 1.87249 2.75404 1.89438 2.77787 1.90605 2.76604 1.94188 2.76284 1.87765 2.79122 1.90309 2.76402 1.87237 2.93452 2.90128 2.95898 2.08490 2.91639 2.09713 2.93199 2.08008 2.94220 2.09847 2.98580 2.09986 2.94773 2.08521 2.90293 2.09068 2.92961 2.09084 2.08232 2.09448 2.08933 2.08388 2.08338 2.09924 1.89605 2.13241 2.00298 1.86534 1.89617 1.81016 1.81365 1.97946 1.86473 1.82592 1.91682 1.95748 1.80879 1.87783 1.79129 1.97825 2.04453 1.99284 1.99405 1.86144 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1.15713 -0.94649 1.10362 -0.92507 -3.02868 -1.72941 2.49856 0.41505 2.36567 0.31047 -1.77305 0.35073 -1.70447 2.49520 -2.06070 2.15474 -0.07740 0.04898 -2.01876 2.03228 2.09750 0.02975 -2.20238 0.62347 -1.47150 2.67818 2.66301 0.56804 -1.56547 -1.40077 2.78744 0.65393 -0.58690 -2.71734 1.48336 1.48349 -0.64696 -2.72944 -2.69159 1.46115 -0.62133 0.54250 -1.53875 2.57336 2.68254 0.60128 -1.56979 -1.52961 2.67232 0.50125 -0.68298 -2.88011 1.29995 1.40756 -0.78958 -2.89270 -2.70938 1.37667 -0.72645 -1.15310 2.92815 0.79318 1.00626 -1.19567 2.95254 3.09390 0.89197 -1.24300 0.69921 -1.34576 2.86076 2.86749 0.82251 -1.25414 -1.28431 2.95390 0.87724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000065 0.007986 0.001461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.140946e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 12 15 12 16 16 20 13 38 14 39 17 40 18 41 19 42 21 43 22 44 23 45 13 21 14 24 15 25 22 26 17 27 18 28 19 29 20 30 23 31 32 33 34 35 36 37 1.457 1.5083 1.4822 1.4415 1.4758 1.4766 1.4488 0.9952 1.4641 0.9909 1.4574 1.0025 1.47 1.0086 1.4637 1.0276 1.462 0.9936 1.4771 1.0071 1.4627 0.9908 1.5529 1.5353 1.5658 1.1033 1.5433 1.1098 1.5515 1.1007 1.5569 1.1105 1.58 1.1112 1.5599 1.1034 1.5362 1.1063 1.5503 1.1064 1.1019 1.1084 1.1056 1.1027 1.1025 1.1109 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 12 12 16 13 14 17 18 19 21 22 23 1 1 1 2 2 13 4 4 4 12 12 14 5 5 5 13 13 15 1 1 1 14 14 22 2 2 2 3 3 17 6 6 6 16 16 18 7 7 7 17 17 19 8 8 8 18 18 20 3 3 3 19 19 23 9 9 9 12 12 32 10 10 10 15 15 34 11 11 11 20 20 36 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 16 20 38 39 40 41 42 43 44 45 2 13 21 13 21 21 12 14 24 14 24 24 13 15 25 15 25 25 14 22 26 22 26 26 3 17 27 17 27 27 16 18 28 18 28 28 17 19 29 19 29 29 18 20 30 20 30 30 19 23 31 23 31 31 12 32 33 32 33 33 15 34 35 34 35 35 20 36 37 36 37 37 108.6358 122.1781 114.7626 106.8763 108.6424 103.7147 103.9147 113.4149 106.841 104.6176 109.8259 112.1552 103.6363 107.5919 102.6333 113.3452 117.1431 114.1811 114.2505 106.6524 104.3563 108.242 108.9824 112.7752 108.0752 110.6775 105.5299 108.3563 111.3441 105.4737 108.2814 105.3742 113.6517 110.9998 112.431 107.6976 106.3765 111.0578 114.1693 107.1469 110.4045 109.851 108.9307 109.2978 113.356 107.0962 108.2245 107.9061 106.9043 107.2592 115.0806 109.4224 109.9434 109.3124 113.2001 104.8754 111.4803 108.0679 109.5862 108.8843 112.4844 102.8327 113.527 109.0668 109.4718 110.2141 106.045 111.4496 109.394 109.936 109.7172 110.1927 108.7091 106.9729 110.3073 110.0347 110.5594 112.751 104.0402 111.5751 112.3353 108.1474 107.9024 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 15 15 15 12 12 12 16 16 16 12 12 12 20 20 20 16 16 16 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 1 1 1 2 2 2 21 21 21 1 1 1 2 2 2 13 13 13 4 4 4 12 12 12 24 24 24 5 5 5 13 13 13 25 25 25 1 1 1 14 14 14 26 26 26 2 2 2 3 3 3 27 27 27 6 6 6 16 16 16 28 28 28 7 7 7 17 17 17 29 29 29 8 8 8 18 18 18 30 30 30 3 3 3 19 19 19 31 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 12 12 12 15 15 15 12 12 12 16 16 16 16 16 16 20 20 20 13 13 13 14 14 14 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 2 13 21 14 22 26 1 13 21 3 17 27 2 17 27 19 23 31 12 14 24 13 15 25 16 18 28 17 19 29 18 20 30 12 32 33 15 34 35 20 36 37 4 14 24 4 14 24 4 14 24 9 32 33 9 32 33 9 32 33 5 15 25 5 15 25 5 15 25 1 22 26 1 22 26 1 22 26 10 34 35 10 34 35 10 34 35 6 18 28 6 18 28 6 18 28 7 19 29 7 19 29 7 19 29 8 20 30 8 20 30 8 20 30 3 23 31 3 23 31 3 23 31 11 36 37 11 36 37 11 36 -74.3568 35.6283 160.3364 -24.3771 97.6177 -141.878 -70.773 178.6092 51.3113 39.6825 162.4833 -77.3486 171.2235 53.3455 -69.2282 -63.3266 63.413 -178.9225 44.0103 -76.0148 163.5132 63.8924 -179.8451 -57.6772 -159.3972 -34.6879 83.3724 -104.8173 19.5004 137.3871 -86.5368 38.3775 157.7977 50.9372 169.2377 -71.4104 -40.1011 80.894 -159.6984 53.5107 175.4924 -68.4279 -157.8383 -32.4111 83.5581 -40.9625 84.4647 -159.5661 83.8763 -150.6965 -34.7273 -52.8545 -169.078 70.3807 -177.4472 66.3292 -54.2121 63.2803 -52.9433 -173.4846 -99.072 143.1579 23.8031 135.5447 17.7746 -101.5802 20.0933 -97.6768 142.9684 -118.0712 123.4671 -4.4349 2.8152 -115.6465 116.4514 120.1712 1.7095 -126.1926 35.8381 -84.1964 153.5603 152.6734 32.6389 -89.6043 -80.1665 159.799 37.5558 -33.5903 -155.7044 85.0063 85.0411 -37.073 -156.3622 -154.1803 83.7056 -35.5836 31.0417 -88.2075 147.4356 153.6668 34.4176 -89.9393 -87.6929 153.0579 28.7009 -39.0915 -164.9999 74.5154 80.7122 -45.1963 -165.681 -155.2049 78.8866 -41.5981 -66.1045 167.7554 45.4014 57.6291 -68.5109 169.1351 177.2185 51.0784 -71.2756 40.0354 -77.139 163.8887 164.2465 47.0721 -71.9003 -73.624 169.2016 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 320.12179999999984 AuxInfo=1/0/N:23,22,21,20,15,19,14,18,17,13,16,12,11,10,9,8,5,7,6,4,3,1,2/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s2;s4s12;s5s13;s1s14;s2s3;s6s16;s7s17;s8s18;s3s19;s9s12;s10s15;s11s20;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321673 0.000000 2.670930 2.277479 0.000000 3.549539 2.472353 4.716841 0.000000 3.200556 4.383983 5.727627 3.460224 0.000000 4.073364 2.387204 3.213942 3.736179 5.702337 0.000000 5.884106 4.474183 4.061189 6.213427 7.964833 2.502079 0.000000 4.716199 4.359241 3.001844 6.479384 7.182534 3.353664 2.544780 0.000000 2.898887 3.699714 4.412193 4.028151 4.142524 6.068370 8.006897 7.198621 0.000000 2.612134 3.447104 2.765308 5.106984 4.736395 3.550787 4.493206 2.700463 5.468857 0.000000 4.615560 3.995890 2.541073 6.228674 7.666410 5.135921 5.470400 4.839040 4.948158 5.227245 0.000000 1.428489 1.430221 2.782110 2.477234 3.452956 3.697467 5.774694 5.199037 2.416449 3.610089 4.334847 0.000000 2.397395 2.319513 4.209566 1.409328 2.459385 4.113934 6.505269 6.209894 2.968372 4.398071 5.834570 1.564378 0.000000 2.404156 3.093283 4.596885 2.451232 1.428839 4.276921 6.575672 5.987206 3.951725 3.780304 6.661309 2.466230 1.558120 0.000000 1.464252 2.961220 3.661278 3.519316 2.357618 4.066196 5.996716 4.882451 3.980805 2.408161 5.913634 2.367880 2.473058 1.542270 0.000000 3.075423 1.413727 1.449368 3.803007 5.677413 2.402921 3.723606 3.634507 4.408802 3.569164 2.879330 2.505372 3.700174 4.401983 3.931416 0.000000 4.220027 2.330764 2.539418 4.264014 6.439784 1.430857 2.374386 3.236223 5.846265 3.947761 3.922448 3.714088 4.544179 5.042311 4.675957 1.549496 0.000000 5.135029 3.682426 2.931548 5.768879 7.604342 2.439522 1.429372 2.396347 6.983762 4.171181 4.050643 4.941604 5.924291 6.231534 5.579637 2.613233 1.552736 0.000000 4.815559 4.059950 2.456710 6.392205 7.588624 3.341864 2.414763 1.417857 6.862627 3.486465 3.694005 5.011860 6.205223 6.335223 5.342598 2.954717 2.622788 1.549158 0.000000 3.980156 3.593326 1.434808 6.059498 7.055499 3.858590 3.758982 2.446876 5.688073 3.333888 2.437653 4.216434 5.631256 5.925564 4.861037 2.452527 2.972393 2.575282 1.536433 0.000000 2.378100 2.492789 3.180259 3.487650 4.451943 4.862387 6.686947 6.053762 1.424687 4.701387 3.771351 1.531603 2.659826 3.787948 3.653201 3.021627 4.483749 5.613801 5.589265 4.475068 0.000000 2.394007 3.041538 3.391049 4.055878 3.635675 3.166964 4.775131 3.665503 5.207259 1.439652 5.904963 3.153491 3.443850 2.574871 1.536139 3.683843 3.971268 4.612478 4.380692 4.312161 4.541391 0.000000 4.972528 4.340101 2.435095 6.762379 8.103369 4.841695 4.580770 3.806523 5.983073 4.827421 1.428711 4.930428 6.416973 6.999799 6.074384 3.027766 3.628138 3.220798 2.568731 1.543553 4.750905 5.718312 0.000000 3.034794 3.236792 5.008212 2.009374 2.512000 5.186921 7.567885 7.229574 2.546816 5.325754 6.328354 2.227227 1.115580 2.236807 3.232571 4.537747 5.510915 6.910805 7.160878 6.442789 2.740486 4.425832 7.090820 0.000000 3.287470 3.452366 5.099640 2.491168 2.081948 4.028430 6.346469 6.050656 4.964848 4.065773 7.279363 3.240713 2.218787 1.109816 2.237741 4.742726 5.049532 6.231258 6.504526 6.349253 4.664657 2.669284 7.491096 2.975371 0.000000 2.033629 3.989385 4.355121 4.470691 2.379336 5.108100 6.873428 5.452808 4.264289 2.780716 6.514184 3.199245 3.291516 2.226438 1.111780 4.862824 5.681503 6.459284 6.020060 5.446783 4.230109 2.229273 6.671920 3.803382 2.958600 0.000000 3.698163 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7.471382 0.000000 4.183222 4.814533 6.542687 3.217338 0.990880 6.034099 8.584892 8.008369 5.147893 5.691256 8.727856 4.119687 2.733237 2.013173 3.300752 6.208336 6.809941 8.164434 8.371989 7.976328 5.199707 4.383314 8.952408 2.665788 2.374373 3.404775 6.860611 7.186062 8.987185 9.473611 8.216538 5.429171 6.154291 4.489714 4.536608 9.106946 9.951945 3.870276 0.000000 5.138714 3.574978 3.909098 5.320071 6.469193 1.002464 1.948898 3.221230 7.265481 3.980388 6.175776 4.894486 5.380518 5.122474 4.922553 3.272306 1.954897 2.379532 3.363179 4.279836 6.026439 3.819107 5.258915 6.473892 4.460574 5.904173 4.119991 2.462834 3.245644 4.170847 5.042772 6.328998 5.930516 2.850705 4.358379 4.961092 5.963941 4.436135 6.830270 0.000000 6.016513 4.942850 4.107225 7.180268 7.977642 2.851738 1.008637 1.935196 8.214469 4.130225 5.994381 6.113868 6.963693 6.654204 5.986070 4.111065 2.967236 1.972639 2.263466 3.718719 7.033092 4.671257 4.728866 7.992132 6.193325 6.799431 4.850436 3.678771 2.783653 2.597131 4.273322 7.520394 6.622753 4.092265 5.098699 4.604866 5.045769 6.353339 8.519935 2.210999 0.000000 3.989020 3.949476 2.619796 6.282475 6.326221 3.038140 3.215552 1.027599 6.405345 1.724294 5.055127 4.586383 5.578505 5.124660 4.019304 3.379708 3.232759 2.931027 2.096162 2.632870 5.521000 2.798924 4.153418 6.449113 5.032912 4.631043 4.325979 4.333221 3.948413 2.923757 2.688116 6.301866 5.143058 2.806699 3.323163 4.562462 4.604855 5.724378 7.070920 3.172793 2.571060 0.000000 2.286721 3.929657 4.124140 4.476118 4.441496 6.249534 8.060699 6.724076 0.993610 4.750036 4.973050 2.540360 3.259607 3.962144 3.499680 4.543019 6.007609 6.941932 6.535895 5.316874 1.991617 4.731341 5.800495 2.895707 4.950907 3.571610 4.696415 6.565765 7.485990 7.436583 5.251668 2.868002 2.447037 5.203099 5.546179 6.333080 6.653549 4.890912 5.039813 7.193212 7.996448 5.962472 0.000000 2.064238 2.965878 1.873392 5.088363 4.882590 3.519033 4.742846 2.914567 4.513028 1.007074 4.467859 2.980351 4.070027 3.758565 2.457121 2.879027 3.604173 3.998624 3.289322 2.775509 3.862312 1.986621 4.163919 4.753681 4.073096 3.011832 3.778734 4.636773 4.900948 4.255579 2.677440 4.798203 3.638456 2.464548 2.864468 4.734864 4.865736 4.800560 5.701233 4.152686 4.366393 2.027259 3.979743 0.000000 4.641079 4.693601 2.936156 6.893402 8.016368 6.015022 6.300520 5.099725 4.601060 5.180381 0.990813 4.650607 6.189763 6.885978 6.007844 3.776363 4.944564 4.902372 4.149463 2.660715 3.950044 6.119053 2.025864 6.522847 7.376086 6.503858 3.394266 5.470272 4.929594 4.481108 2.642241 4.545908 2.852015 6.249352 7.096681 2.875655 2.469741 6.631440 8.663916 6.616433 6.354480 5.044540 4.555045 4.249310 0.000000 0.3864496 0.2053598 0.1743059 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= 262 262 262 263 263 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 14976 LenP2D= 47380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.81D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 264 264 264 264 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1295.91001132039 -1295.94112017793 -0.031108857545 -1296.29111158560 -0.349991407674 -1296.30412178759 -0.013010201983 -1296.30840014388 -0.004278356296 -1296.30853072449 -0.000130580609 -1296.30855163684 -0.000020912345 -1296.30859527265 -0.000043635812 -1296.30859716236 -0.000001889708 -1296.30859702547 0.000000136885 -1296.30859787488 -0.000000849411 -1296.30859789412 -0.000000019235 -1296.30859789474 -0.000000000620 -1296.30859789481 -0.000000000070 -1296.30859789477 0.000000000034 -1296.30859789 15 1.291829473484e+03 -8.018437304918e+03 2.943472038014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.60245864e-01 -2.74350850e-01 -1.15080413e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012178761 -0.023995876 -0.004140879 0.002512254 0.012372465 0.015024678 -0.009366789 0.003260273 -0.010070822 0.005837042 0.024303677 0.023313954 -0.025008933 -0.006115615 -0.012102425 -0.011141245 0.022528178 -0.013313840 0.013381583 0.028709756 -0.015972156 -0.024687527 0.016288159 -0.024691327 -0.022963588 -0.013451042 -0.001164703 0.024868089 -0.021394952 -0.003809473 -0.011977409 -0.016301893 0.020182117 0.003483200 -0.006369618 0.008518958 -0.003130265 -0.003872185 0.001183094 0.002678412 -0.009112041 -0.007726684 -0.003326849 0.010678983 -0.008873207 -0.005214525 0.002898782 0.014335402 0.000894545 -0.002830153 0.019713107 0.013729392 -0.005633902 0.012878361 0.015213894 -0.012494624 0.001836779 0.017099890 -0.007979125 -0.015336077 0.004143141 0.004970369 0.011328230 -0.004570446 0.012593935 0.001188956 0.013652981 -0.002777141 0.000955639 0.005837884 -0.000308743 -0.010524453 0.006617141 -0.001732705 0.003002135 0.001210983 0.010391972 0.002204581 0.005012040 0.004594492 -0.001813462 0.002634901 -0.008375808 -0.003052338 -0.006811061 -0.005232623 -0.001980874 -0.006111971 -0.002416434 0.009359960 0.010239806 0.003755726 0.005669852 0.004000923 0.002301242 -0.005217723 0.004642731 0.003568302 -0.000488724 -0.008791251 0.000287950 -0.002708485 -0.005392297 0.002566849 0.002531367 0.001853578 0.001452639 -0.005791904 0.004802323 0.002904129 -0.004372061 -0.003456005 -0.006928796 -0.000755108 -0.004399555 0.002291666 0.004092710 0.001603361 -0.009899806 0.004457507 0.002873622 -0.009292663 0.008749085 0.007076779 -0.005266817 -0.010497929 0.000139254 0.000769616 -0.001503661 -0.005447767 0.009823336 -0.004111686 -0.002063506 -0.001529935 -0.000506472 0.028709756 0.010318990 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1296.34537671823 -1296.34543618929 -0.000059471060 -1296.34543329807 0.000002891216 -1296.34543754687 -0.000004248801 -1296.34543757724 -0.000000030367 -1296.34543760105 -0.000000023812 -1296.34543760206 -0.000000001011 -1296.34543760208 -0.000000000012 -1296.34543760218 -0.000000000104 -1296.34543760 9 1.290693052342e+03 -7.910015563624e+03 2.889826256462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807384 -18.805489 -18.797885 -18.792083 -18.782896 -18.772637 -18.770425 -18.769087 -18.768268 -18.765080 -18.764879 -10.035127 -10.026703 -9.992228 -9.983520 -9.982176 -9.982137 -9.980077 -9.967619 -9.966952 -9.964839 -9.955707 -9.943600 -1.019392 -0.985981 -0.969767 -0.959779 -0.950525 -0.945861 -0.938217 -0.933898 -0.930974 -0.923519 -0.917823 -0.744459 -0.735092 -0.718547 -0.701139 -0.658290 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85929 0.94191 0.94054 1.29221 1.12628 0.98576 0.46005 0.36727 0.20731 1.13231 0.85937 0.93222 0.93663 0.94301 1.17154 1.32107 0.15765 0.39098 0.47838 1.13237 0.85935 0.93814 0.92673 1.06225 1.21507 1.14273 0.30967 0.38696 0.33521 1.13234 0.85946 0.94465 0.91775 1.11966 1.18561 1.13841 0.33393 0.40558 0.40038 1.13235 0.85945 0.94658 0.91509 0.97870 1.27328 1.18606 0.26012 0.46208 0.43100 1.13234 0.85945 0.94250 0.92897 1.13895 1.07093 1.23227 0.39005 0.31839 0.43559 1.13236 0.85944 0.94332 0.92462 1.29608 1.08870 1.04969 0.52291 0.38433 0.27511 1.13229 0.85952 0.93452 0.92393 1.10778 1.25073 1.09056 0.30537 0.50054 0.38124 1.13236 0.85947 0.94813 0.90706 1.13992 1.23353 1.06192 0.40399 0.46017 0.27782 1.13229 0.85955 0.93535 0.92729 1.15430 1.08454 1.21248 0.43298 0.32056 0.44825 1.13236 0.85948 0.94821 0.90630 1.17629 1.12948 1.12860 0.39452 0.34565 0.40092 1.17466 0.81375 0.77038 0.43448 0.78952 0.88277 0.75742 0.00950 0.03471 0.01878 1.17442 0.81390 0.74007 0.59034 0.93514 0.83116 0.79352 0.23639 0.07318 0.06447 1.17444 0.81404 0.74255 0.56564 0.73275 0.94416 0.87387 -0.00485 0.19978 0.07915 1.17449 0.81391 0.75075 0.55553 0.90289 0.75846 0.87517 0.11485 0.08307 0.07306 1.17456 0.81394 0.75888 0.56058 0.76239 0.87415 0.83944 0.01584 0.07449 0.11584 1.17442 0.81400 0.73679 0.59198 0.84675 0.80518 0.89940 0.06442 0.07345 0.09914 1.17444 0.81407 0.73844 0.56375 0.89128 0.76152 0.89071 0.13866 0.06704 0.11481 1.17441 0.81407 0.73725 0.57124 0.92436 0.86136 0.77195 0.17592 0.06041 0.05015 1.17445 0.81398 0.74462 0.58263 0.72787 0.90024 0.92210 0.05790 0.10913 0.13113 1.17434 0.81412 0.73879 0.65677 0.83950 0.82427 0.94564 0.11864 0.11130 0.18107 1.17440 0.81415 0.74317 0.63524 0.79824 0.83986 0.95279 0.08447 0.11257 0.19177 1.17438 0.81423 0.74025 0.62344 0.85127 0.83657 0.90501 0.11172 0.15252 0.15587 0.50910 0.19776 0.51294 0.25433 0.51344 0.21989 0.51592 0.22730 0.51598 0.26661 0.51854 0.24831 0.51467 0.24179 0.51387 0.22165 0.51185 0.25375 0.51189 0.24463 0.50707 0.22757 0.51530 0.25534 0.51823 0.25234 0.51219 0.26609 0.47517 0.15609 0.48610 0.15996 0.46847 0.16977 0.45870 0.15715 0.43718 0.16711 0.47998 0.16349 0.45606 0.11921 0.48621 0.16347 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.313039 -0.323162 -0.308508 -0.437752 -0.444722 -0.449433 -0.476570 -0.486477 -0.424367 -0.507581 -0.421815 0.314056 -0.252584 -0.121532 -0.102186 0.009907 -0.105533 -0.154715 -0.141110 -0.164054 -0.404447 -0.346657 -0.365263 0.293138 0.232728 0.266674 0.256781 0.217417 0.233152 0.243540 0.264483 0.234400 0.243481 0.265355 0.229356 0.229431 0.221716 0.368745 0.353939 0.361761 0.384159 0.395703 0.356534 0.424729 0.350322 0.00000 1.30097736e+00 -2.77814894e-01 5.07879368e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3068 -0.7061 0.1291 3.3838 -139.1491 -135.4248 -149.8234 -15.5890 8.3380 7.0033 2.3166 6.0410 -8.3576 -15.5890 8.3380 7.0033 11.9462 26.2912 -4.6213 -2.5905 -2.0546 -7.9966 8.7343 25.9499 -55.2652 2.1715 -4956.3019 -1880.8154 -1559.1634 -204.8900 172.7170 -4.0385 322.8387 301.8367 210.9121 -1203.1676 -1204.6757 -614.5668 157.7278 43.7122 82.8183 0 -1296.3454376 4.25E-9 7.534E-5 1.7223704,4.4913261,-6.2136965,-11.5900395,6.1990835,5.2067751 C01 [X(C12H22O11)] 1.3009774 -0.2778149 0.0507879 @ -0.000062504 -0.000040283 -0.000203847 -0.000175098 -0.000284155 -0.000018223 -0.000020633 -0.000048287 -0.000103778 -0.000022743 0.000090167 0.000007724 -0.000054858 0.000067924 -0.000004024 0.000229273 0.000080802 -0.000010604 0.000014531 0.000023538 0.000189718 0.000075649 -0.000049867 -0.000009923 0.000037364 -0.000013385 -0.000000121 0.000039087 -0.000014697 -0.000025306 0.000011472 0.000016982 -0.000078980 0.000241610 0.000313524 0.000236596 0.000004721 -0.000023047 0.000023381 0.000125280 0.000083240 -0.000021557 0.000024951 -0.000066157 0.000066157 -0.000109750 0.000095534 0.000107019 0.000104986 0.000001974 -0.000006933 -0.000006316 0.000114933 -0.000014119 0.000089274 -0.000085260 -0.000051995 -0.000106002 0.000104085 0.000019300 -0.000060001 -0.000041686 -0.000005211 -0.000033259 -0.000057320 0.000034212 0.000053344 -0.000045011 0.000017480 0.000048843 -0.000048713 0.000009976 -0.000051646 -0.000002187 0.000001164 0.000024275 0.000004512 0.000010256 -0.000041931 0.000023907 0.000017168 0.000008425 0.000011715 0.000014576 0.000009003 0.000042382 -0.000006750 -0.000036214 0.000006796 -0.000047226 0.000006987 -0.000047969 0.000025776 0.000030026 0.000021436 0.000005742 0.000019317 -0.000002670 -0.000009795 -0.000036631 -0.000036443 -0.000023635 -0.000007806 -0.000017149 -0.000027602 0.000016570 -0.000002229 -0.000010669 -0.000032223 -0.000016308 -0.000004704 -0.000003587 -0.000073089 -0.000022797 -0.000053004 -0.000008539 0.000014694 -0.000012938 -0.000124645 -0.000056027 -0.000108601 -0.000000021 -0.000029560 -0.000131611 0.000000423 0.000011103 -0.000024211 -0.000014008 -0.000006263 -0.000035319 0.000099082 -0.000048360 0.000011897 -0.000039833 0.000035965 320.12179999999984 AuxInfo=1/0/N:23,22,21,20,15,19,14,18,17,13,16,12,11,10,9,8,5,7,6,4,3,1,2/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s2;s4s12;s5s13;s1s14;s2s3;s6s16;s7s17;s8s18;s3s19;s9s12;s10s15;s11s20;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000193385 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C12H22O11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.12179999999984 0 1 AuxInfo=1/0/N:23,22,21,20,15,19,14,18,17,13,16,12,11,10,9,8,5,7,6,4,3,1,2/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s2;s4s12;s5s13;s1s14;s2s3;s6s16;s7s17;s8s18;s3s19;s9s12;s10s15;s11s20;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13459.inp" -scrdir="/scratch/" chk=000193385-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 000193385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000501 0.000133 0.095982 0.025813 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.057378e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2433.1508083774 274 640 274 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.12179999999984 AuxInfo=1/0/N:23,22,21,20,15,19,14,18,17,13,16,12,11,10,9,8,5,7,6,4,3,1,2/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s2;s4s12;s5s13;s1s14;s2s3;s6s16;s7s17;s8s18;s3s19;s9s12;s10s15;s11s20;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.439036 0.000000 2.765008 2.355736 0.000000 3.662991 2.656151 4.940513 0.000000 3.422624 4.437041 5.893114 3.401416 0.000000 4.240716 2.583864 3.229201 4.398847 5.666027 0.000000 6.172228 4.720121 4.132595 6.901879 8.127410 2.612781 0.000000 4.863787 4.520261 2.991827 6.974556 7.297806 3.317222 2.641634 0.000000 2.768510 3.790828 4.305045 4.082706 4.711879 6.290891 8.156713 7.106102 0.000000 2.679134 3.535932 2.716674 5.464058 4.850474 3.499210 4.663070 2.741606 5.334137 0.000000 4.870705 4.406084 2.837019 6.646864 8.153708 5.606282 5.796412 5.011672 4.868791 5.382654 0.000000 1.457046 1.482232 2.831179 2.520628 3.650090 3.903951 6.030166 5.319746 2.458831 3.657969 4.623334 0.000000 2.366702 2.369656 4.260786 1.448791 2.523940 4.408694 6.864502 6.388160 3.105402 4.479079 6.138306 1.552880 0.000000 2.428775 3.016842 4.569966 2.532648 1.464084 4.266828 6.741333 6.046351 4.162500 3.819338 6.925300 2.463543 1.565823 0.000000 1.508347 3.018159 3.710060 3.704812 2.434619 4.118214 6.248976 5.007702 4.004417 2.484161 6.195706 2.408872 2.475388 1.543288 0.000000 3.172039 1.441506 1.475839 4.027979 5.751660 2.467599 3.821234 3.673040 4.444336 3.548197 3.336718 2.559434 3.766548 4.321549 3.955868 0.000000 4.335778 2.401583 2.546327 4.667447 6.422296 1.457373 2.466881 3.268359 5.936320 3.925869 4.388526 3.808892 4.688493 4.960809 4.702822 1.556947 0.000000 5.289164 3.792183 2.927640 6.217220 7.676270 2.472746 1.469985 2.466962 6.978872 4.225127 4.349688 5.049495 6.099792 6.237452 5.690214 2.621266 1.580016 0.000000 4.961393 4.185400 2.451239 6.799525 7.727552 3.337746 2.434654 1.463728 6.753618 3.538109 3.861127 5.106946 6.349114 6.366556 5.465354 2.979628 2.649361 1.559871 0.000000 4.138358 3.706379 1.476631 6.344451 7.297988 3.899065 3.795668 2.504771 5.523547 3.420169 2.509300 4.296636 5.733897 5.982909 5.014614 2.486796 3.000714 2.558885 1.536162 0.000000 2.415015 2.521444 3.229163 3.366321 4.795121 5.057713 6.871581 6.127456 1.462034 4.733014 3.963760 1.535292 2.635128 3.841859 3.728104 3.081454 4.568955 5.667847 5.630754 4.498067 0.000000 2.480041 3.194074 3.437899 4.497325 3.605970 3.222228 5.069175 3.792041 5.225508 1.477050 6.223516 3.266595 3.582452 2.590411 1.551542 3.748581 4.041868 4.771693 4.524720 4.478499 4.649747 0.000000 5.116917 4.397808 2.516891 6.917771 8.349537 4.882282 4.553271 3.876836 5.808815 4.914135 1.462659 4.976303 6.466804 7.020994 6.211134 3.058290 3.646735 3.169844 2.581562 1.550284 4.745411 5.873935 0.000000 2.792034 3.312001 4.985104 2.057262 2.544186 5.496727 7.910665 7.285463 2.668714 5.215539 6.566473 2.168242 1.103280 2.189267 3.029796 4.626506 5.693794 7.074262 7.225286 6.452340 2.713746 4.381972 7.093256 0.000000 3.195722 3.077486 4.798901 2.571050 2.126624 3.697440 6.238030 5.890868 5.080100 3.975349 7.299541 3.049651 2.185825 1.109752 2.204541 4.339438 4.629030 5.933419 6.265345 6.136497 4.523417 2.598959 7.212723 3.020634 0.000000 2.089754 4.061084 4.488531 4.529806 2.421344 5.153414 7.160635 5.648987 4.256058 2.938108 6.832696 3.236038 3.204465 2.193374 1.100730 4.939470 5.741484 6.623933 6.224954 5.704881 4.332468 2.218603 6.923896 3.447074 2.976954 0.000000 3.833704 2.112198 2.092264 4.345562 6.472579 3.388132 4.418928 4.481310 4.410353 4.552456 2.756226 2.999094 4.237874 5.088096 4.830827 1.110460 2.205169 3.076314 3.500507 2.789163 2.988448 4.806000 2.753321 4.957595 5.179771 5.774470 0.000000 5.088138 2.833615 3.427931 4.678327 6.934344 2.104535 2.934910 4.294450 6.336823 4.994633 4.768698 4.287907 5.013657 5.487925 5.486507 2.162417 1.111197 2.197584 3.531319 3.844374 4.900975 4.964775 4.132728 5.996333 5.083664 6.562573 2.360018 0.000000 6.060152 4.399963 3.540793 6.760388 8.545209 3.355091 2.083496 3.382839 7.419255 5.236958 4.221065 5.665843 6.764081 7.088431 6.612695 3.114153 2.207611 1.103445 2.196584 2.965048 6.058463 5.806928 3.016374 7.698121 6.805785 7.561820 3.189415 2.352587 0.000000 5.986286 5.246367 3.411105 7.868228 8.816439 4.306862 2.779466 2.048887 7.657626 4.465383 4.184843 6.154492 7.435881 7.466837 6.523115 3.966559 3.562297 2.174315 1.106340 2.173297 6.557598 5.548498 2.761395 8.292481 7.361927 7.231947 4.311572 4.290312 2.397081 0.000000 4.199161 4.381942 2.032328 6.943288 7.445351 4.675428 4.562307 2.655126 5.626903 3.279536 2.878915 4.685175 6.134501 6.248626 5.069742 3.365833 3.983770 3.503826 2.166661 1.106424 4.844001 4.563466 2.184286 6.756099 6.521127 5.569523 3.720906 4.898865 3.969451 2.574127 0.000000 3.365601 2.826570 3.956913 3.105064 5.216330 5.362201 7.222669 6.842478 2.059691 5.635643 4.374438 2.166769 2.840612 4.293132 4.511907 3.436576 4.801953 6.018139 6.221022 5.167765 1.101919 5.419905 5.205173 2.856080 4.854584 5.184969 3.104065 4.884966 6.279706 7.129271 5.664928 0.000000 2.753579 2.744466 2.632790 4.259472 5.663547 5.033163 6.465239 5.619735 2.133338 4.607403 2.874092 2.178529 3.567808 4.605456 4.199483 2.744702 4.297368 5.147775 4.960545 3.679336 1.108354 4.855909 3.749841 3.778956 5.211941 4.810394 2.479780 4.689014 5.443966 5.788989 4.011137 1.807419 0.000000 2.937087 2.711616 3.369878 4.059028 3.900217 2.228662 4.339987 3.653861 5.516850 2.109916 6.177066 3.238502 3.479546 2.670162 2.195538 3.274233 3.256438 4.141604 4.244616 4.407349 4.692733 1.105627 5.720894 4.456734 2.288392 3.104486 4.359146 4.090249 5.165084 5.300255 4.746053 5.290804 4.906562 0.000000 3.399063 4.250565 4.464408 5.257428 3.755076 3.942718 5.620718 4.289204 6.115290 2.085348 7.247761 4.276862 4.366356 3.089684 2.189892 4.814241 4.944000 5.554587 5.263408 5.374928 5.670334 1.102741 6.834193 5.088431 2.987097 2.440617 5.887934 5.859869 6.631330 6.214979 5.355447 6.443162 5.915809 1.815152 0.000000 5.568390 4.350055 2.950090 6.778511 8.599158 4.642861 4.201070 4.210157 6.202288 5.438691 2.034020 5.169367 6.559670 7.207480 6.595278 2.951070 3.255597 2.804107 2.781424 2.217627 4.978026 6.219933 1.102475 7.253942 7.274674 7.424079 2.448836 3.474797 2.338667 2.948504 3.111991 5.231367 4.074278 5.873532 7.204626 0.000000 6.019749 5.465322 3.435072 8.014893 9.305773 5.718075 4.954137 4.153975 6.728123 5.532541 2.137375 6.016210 7.521516 7.998757 7.081163 4.113893 4.527701 3.728717 2.910636 2.170298 5.763312 6.644710 1.110872 8.133944 8.189812 7.722951 3.852411 5.021287 3.467593 2.664162 2.433984 6.256611 4.729431 6.550934 7.531583 1.789533 0.000000 3.747581 2.130226 4.485538 0.995239 3.952801 3.542526 6.009509 6.328306 4.533355 5.147592 6.283261 2.570629 1.981584 2.820714 3.794261 3.394875 3.807272 5.379303 6.104435 5.805225 3.537832 4.252090 6.381784 2.858892 2.571585 4.765317 3.764299 3.749327 5.905132 7.155547 6.508361 3.307550 4.232212 3.609972 5.062935 6.145208 7.471381 0.000000 4.183221 4.814533 6.542687 3.217338 0.990881 6.034099 8.584892 8.008369 5.147893 5.691256 8.727855 4.119687 2.733237 2.013174 3.300752 6.208336 6.809942 8.164434 8.371989 7.976328 5.199707 4.383314 8.952408 2.665788 2.374373 3.404776 6.860611 7.186062 8.987185 9.473611 8.216538 5.429171 6.154291 4.489714 4.536608 9.106946 9.951945 3.870276 0.000000 5.138714 3.574978 3.909098 5.320071 6.469193 1.002464 1.948898 3.221230 7.265481 3.980388 6.175776 4.894486 5.380518 5.122473 4.922553 3.272306 1.954898 2.379532 3.363179 4.279837 6.026439 3.819107 5.258915 6.473892 4.460573 5.904173 4.119991 2.462833 3.245645 4.170847 5.042773 6.328998 5.930516 2.850705 4.358379 4.961093 5.963941 4.436135 6.830270 0.000000 6.016513 4.942850 4.107225 7.180269 7.977642 2.851738 1.008637 1.935196 8.214469 4.130225 5.994381 6.113868 6.963693 6.654203 5.986069 4.111065 2.967236 1.972639 2.263466 3.718720 7.033092 4.671257 4.728867 7.992132 6.193325 6.799431 4.850436 3.678771 2.783654 2.597131 4.273322 7.520394 6.622753 4.092265 5.098699 4.604867 5.045770 6.353339 8.519935 2.210999 0.000000 3.989021 3.949477 2.619796 6.282476 6.326221 3.038140 3.215551 1.027599 6.405345 1.724295 5.055127 4.586383 5.578506 5.124660 4.019304 3.379709 3.232758 2.931026 2.096162 2.632870 5.521000 2.798924 4.153417 6.449113 5.032912 4.631043 4.325979 4.333221 3.948412 2.923757 2.688116 6.301866 5.143058 2.806700 3.323164 4.562462 4.604855 5.724379 7.070921 3.172793 2.571060 0.000000 2.286721 3.929657 4.124140 4.476118 4.441496 6.249533 8.060699 6.724076 0.993610 4.750036 4.973049 2.540360 3.259607 3.962143 3.499680 4.543019 6.007608 6.941932 6.535895 5.316874 1.991616 4.731341 5.800494 2.895707 4.950907 3.571610 4.696415 6.565765 7.485990 7.436582 5.251668 2.868002 2.447037 5.203099 5.546180 6.333079 6.653548 4.890912 5.039813 7.193212 7.996448 5.962472 0.000000 2.064238 2.965879 1.873392 5.088364 4.882591 3.519033 4.742846 2.914567 4.513029 1.007074 4.467859 2.980352 4.070028 3.758566 2.457121 2.879027 3.604173 3.998624 3.289322 2.775509 3.862312 1.986622 4.163918 4.753681 4.073097 3.011832 3.778735 4.636773 4.900947 4.255578 2.677440 4.798203 3.638456 2.464549 2.864468 4.734864 4.865736 4.800560 5.701233 4.152687 4.366393 2.027259 3.979743 0.000000 4.641079 4.693600 2.936156 6.893402 8.016368 6.015022 6.300521 5.099725 4.601059 5.180381 0.990813 4.650607 6.189763 6.885977 6.007843 3.776362 4.944564 4.902373 4.149464 2.660715 3.950044 6.119053 2.025864 6.522847 7.376086 6.503857 3.394266 5.470272 4.929594 4.481109 2.642241 4.545908 2.852014 6.249353 7.096681 2.875655 2.469742 6.631440 8.663915 6.616433 6.354481 5.044540 4.555044 4.249309 0.000000 C12H22O11 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 0 320.12179999999984 AuxInfo=1/0/N:23,22,21,20,15,19,14,18,17,13,16,12,11,10,9,8,5,7,6,4,3,1,2/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s2;s4s12;s5s13;s1s14;s2s3;s6s16;s7s17;s8s18;s3s19;s9s12;s10s15;s11s20;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3864496 0.2053598 0.1743059 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 14976 LenP2D= 47380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.81D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 263 263 263 263 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1295.96152323635 -1295.96761211671 -0.006088880363 -1296.32441943744 -0.356807320732 -1296.34038497418 -0.015965536733 -1296.34479079276 -0.004405818584 -1296.34497253287 -0.000181740113 -1296.34499606267 -0.000023529797 -1296.34541611836 -0.000420055687 -1296.34541736485 -0.000001246498 -1296.34541762803 -0.000000263175 -1296.34541843518 -0.000000807147 -1296.34541845647 -0.000000021293 -1296.34541845723 -0.000000000758 -1296.34541845726 -0.000000000035 -1296.34541845730 -0.000000000041 -1296.34541846 15 1.290693063335e+03 -7.910015731638e+03 2.889826441468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247612 IEndB= 247612 NGot= 402653184 MDV= 402497563 LenX= 402497563 LenY= 402422046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652456 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.59D+02 1.85D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.97D+01 4.15D-01. 135 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 7.69D-02 2.07D-02. 135 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 3.76D-05 2.98D-04. 92 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 3.52D-09 4.83D-06. 6 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 3.02D-13 4.91D-08. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 6.04D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 641 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.108 -1.779 158.225 -2.102 2.596 143.930 277.307 1.523 253.656 -6.631 3.700 259.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8673.300S 2017-10-22T15:49:33.000+02:00 -18.80740 -18.80548 -18.79790 -18.79208 -18.78289 -18.77264 -18.77043 -18.76906 -18.76828 -18.76508 -18.76488 -10.03512 -10.02670 -9.99224 -9.98352 -9.98218 -9.98212 -9.98006 -9.96762 -9.96696 -9.96483 -9.95571 -9.94360 -1.01939 -0.98598 -0.96977 -0.95978 -0.95053 -0.94586 -0.93822 -0.93390 -0.93097 -0.92352 -0.91782 -0.74446 -0.73509 -0.71855 -0.70114 -0.65829 -0.64700 -0.61425 -0.60594 -0.59505 -0.55975 -0.54696 -0.52892 -0.50588 -0.50291 -0.49792 -0.49131 -0.47913 -0.46915 -0.46288 -0.45745 -0.44973 -0.44157 -0.43787 -0.43095 -0.42720 -0.41798 -0.41173 -0.40298 -0.39524 -0.38710 -0.38551 -0.38292 -0.37580 -0.36448 -0.35254 -0.34150 -0.33522 -0.32264 -0.31780 -0.31200 -0.30898 -0.30399 -0.29319 -0.28999 -0.28733 -0.27628 -0.27192 -0.26305 -0.25677 -0.25361 -0.24970 -0.24722 -0.24243 -0.22742 -0.22703 -0.22242 -0.21583 -0.01171 -0.00468 0.00535 0.02531 0.03338 0.04222 0.05215 0.05875 0.06214 0.06582 0.07232 0.08379 0.08691 0.09234 0.09515 0.09969 0.10171 0.11425 0.11683 0.11888 0.12189 0.13059 0.13400 0.13645 0.14341 0.14806 0.15283 0.15559 0.16020 0.16674 0.17463 0.17836 0.18031 0.18847 0.19623 0.19843 0.20066 0.20378 0.21255 0.21636 0.22185 0.22637 0.23501 0.23986 0.25430 0.26486 0.27334 0.28795 0.30337 0.31114 0.31183 0.32276 0.33173 0.33473 0.34209 0.34354 0.35568 0.35808 0.36156 0.36513 0.37597 0.37940 0.38475 0.39030 0.40322 0.40922 0.41554 0.41791 0.42393 0.44741 0.45321 0.46059 0.47140 0.48342 0.49228 0.50663 0.51161 0.52285 0.54903 0.56737 0.59342 0.60214 0.62316 0.62544 0.63152 0.64131 0.65045 0.65745 0.67733 0.69723 0.71323 0.72947 0.74186 0.75678 0.77497 0.78963 0.79194 0.80083 0.80864 0.82026 0.82696 0.83290 0.84861 0.87042 0.88106 0.89334 0.90026 0.90647 0.90700 0.92307 0.93435 0.94580 0.95055 0.95626 0.96577 0.97526 0.99324 0.99952 1.00609 1.01948 1.02249 1.03363 1.03678 1.04451 1.05263 1.05549 1.07448 1.08030 1.09744 1.10510 1.10933 1.11947 1.12980 1.13654 1.15356 1.18478 1.19029 1.20933 1.24033 1.25624 1.26421 1.27651 1.28206 1.31699 1.33897 1.36618 1.39933 1.46690 1.50151 1.59202 1.65425 1.66553 1.70598 1.72123 1.73376 1.75954 1.79429 1.81734 1.85083 1.95897 22.36548 22.39179 22.47675 22.50671 22.53076 22.56232 22.57190 22.59412 22.61017 22.61582 22.63136 22.65747 41.45447 41.46564 41.49365 41.49562 41.50241 41.51514 41.53165 41.54063 41.56052 41.57431 41.62354 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.312859 -0.323139 -0.308516 -0.437789 -0.444716 -0.449538 -0.476592 -0.486467 -0.424348 -0.507531 -0.421776 0.314019 -0.252330 -0.121401 -0.102756 0.009622 -0.105110 -0.154582 -0.141317 -0.163935 -0.404532 -0.346682 -0.365375 0.293093 0.232709 0.266885 0.256758 0.217289 0.233172 0.243598 0.264458 0.234407 0.243455 0.265393 0.229361 0.229470 0.221761 0.368706 0.353940 0.361762 0.384145 0.395710 0.356518 0.424745 0.350316 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O O O O O C C C C C C C C C C C C -0.312859 -0.323139 -0.308516 -0.069082 -0.090776 -0.087776 -0.092448 -0.090757 -0.067830 -0.082786 -0.071459 0.314019 0.040763 0.111309 0.164129 0.266380 0.112178 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