Gaussian 09 GINC-KIMIK2068 CBGUSER 000227086 EM64L-G09RevD.01 8-Jan-2018 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 288.1741999999998 0 1 AuxInfo=1/0/N:21,22,11,12,9,10,19,20,15,16,14,13,17,18,7,8,6,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:38O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5s9;s6;s6s11;s5;s6;s7s14;s8s13;s1s13s15;s2s14s16;s3s7;s4s8;s19;s20;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28840.inp" -scrdir="/scratch/" chk=000227086.chk nprocshared=4 mem=3800MB #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 000227086 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 19 20 21 21 21 22 22 22 17 18 19 20 9 10 13 11 12 14 15 19 31 16 20 32 10 23 24 25 26 12 27 28 29 30 16 17 15 18 17 18 21 22 33 34 35 36 37 38 1.2297 1.2297 1.2282 1.2283 1.4603 1.4602 1.3677 1.4603 1.4602 1.3677 1.3692 1.3846 1.0174 1.3691 1.3845 1.0174 1.492 1.0809 1.0799 1.0799 1.0805 1.4919 1.081 1.0799 1.0799 1.0804 1.3415 1.4906 1.3413 1.4907 1.4856 1.4858 1.5053 1.5053 1.0934 1.0934 1.094 1.0935 1.0933 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 12 15 15 19 16 16 20 5 5 10 10 23 5 5 9 9 25 6 6 12 12 27 6 6 11 11 29 5 5 16 6 6 15 7 7 14 8 8 13 1 1 13 2 2 14 3 3 7 4 4 8 19 19 19 33 33 34 20 20 20 36 36 37 5 5 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 13 14 14 19 31 31 20 32 32 23 24 23 24 24 25 26 25 26 26 27 28 27 28 28 29 30 29 30 30 16 17 17 15 18 18 14 17 17 13 18 18 13 15 15 14 16 16 7 21 21 8 22 22 33 34 35 34 35 35 36 37 38 37 38 38 117.3936 117.4025 117.3912 117.3929 123.2719 116.1435 117.3916 123.2786 116.137 117.3989 117.5051 113.0742 117.686 118.5499 117.5138 113.0914 119.1148 118.5451 116.4286 117.4967 117.5019 113.0751 117.6779 118.5598 117.5132 113.0922 119.1225 118.5371 116.4304 117.4953 125.7652 114.99 119.2449 125.7691 114.9867 119.2442 121.9488 115.7359 122.3153 121.9532 115.7389 122.3079 120.805 120.748 118.447 120.8115 120.7478 118.4407 126.3059 122.0038 111.6841 126.3063 121.9935 111.6941 109.5186 109.3012 110.7302 109.3635 108.4719 109.4342 109.5216 109.3112 110.7256 109.3658 108.4668 109.4285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 13 9 9 10 10 14 14 14 14 11 11 12 12 19 19 31 31 15 15 31 31 20 20 32 32 16 16 32 32 23 23 24 24 27 27 28 28 5 5 17 17 5 5 16 16 6 6 18 18 6 6 15 15 7 7 14 14 8 8 13 13 3 3 3 7 7 7 4 4 4 8 8 8 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 9 9 10 10 13 13 13 13 11 11 12 12 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 24 25 26 16 17 16 17 27 28 29 30 15 18 15 18 14 17 14 17 3 21 3 21 13 18 13 18 4 22 4 22 25 26 25 26 29 30 29 30 8 18 8 18 1 15 1 15 7 17 7 17 2 16 2 16 1 13 1 13 2 14 2 14 33 34 35 33 34 35 36 37 38 36 37 38 0.4955 -141.4974 141.5238 -2.7634 -119.9988 60.0264 -49.7403 130.285 0.4913 -141.4975 141.5337 -2.7636 -120.0026 60.0016 -49.753 130.2512 -89.9031 90.1052 110.8591 -69.1325 -0.0102 -179.1061 158.9874 -20.1085 -89.9053 90.0612 110.8323 -69.2012 0.0113 -179.0989 159.0312 -20.079 -151.5421 -2.5277 0.027 149.0414 -151.5357 -2.5361 0.0356 149.0353 -0.0091 -179.9734 179.9647 0.0004 -0.0337 179.9454 179.9898 -0.0311 0.0023 179.9934 179.9979 -0.011 0.0337 179.9759 -179.9624 -0.0201 0.0079 -179.9712 -179.9837 0.0371 0.0018 -179.9405 179.9681 0.0259 21.4684 -98.3248 141.0453 -159.3907 80.816 -39.8139 21.4594 -98.3446 141.029 -159.3861 80.8099 -39.8165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11890 LenP2D= 37999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.99D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 137 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00111 0.00602 0.00779 0.01021 0.01304 0.01461 0.01625 0.01793 0.01863 0.01967 0.02020 0.02173 0.02216 0.02232 0.02376 0.02444 0.02511 0.02804 0.02979 0.03375 0.03566 0.03601 0.03678 0.03763 0.03919 0.04116 0.04236 0.05130 0.05793 0.06564 0.06846 0.06992 0.07264 0.07588 0.09124 0.10625 0.11543 0.12393 0.12399 0.12576 0.13541 0.14625 0.15163 0.15519 0.15958 0.16002 0.16008 0.16074 0.16257 0.16393 0.17963 0.19819 0.20432 0.22806 0.22906 0.23371 0.24508 0.24610 0.24905 0.24973 0.25001 0.25082 0.25161 0.25502 0.26188 0.27227 0.31086 0.31233 0.31828 0.31877 0.32018 0.33009 0.33247 0.33435 0.33868 0.34357 0.34392 0.34419 0.34447 0.34491 0.34767 0.35475 0.35882 0.35918 0.35938 0.35950 0.36009 0.36015 0.36098 0.36163 0.36617 0.44410 0.44772 0.44867 0.45688 0.47078 0.48285 0.50920 0.51400 0.51740 0.59424 0.66845 0.69288 0.74743 0.81094 0.91093 0.91261 RFO step: Lambda=-4.84848827D-08. 1 2 3 0.00126769 0.00000194 0.00000000 0.00000187 0.00000007 0.00000007 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 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 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 2.43326 2.43329 2.39776 2.39778 2.75736 2.77576 2.55199 2.75726 2.77556 2.55189 2.70213 2.63583 1.94265 2.70202 2.63568 1.94266 2.91839 2.06947 2.06849 2.06497 2.07240 2.91851 2.06948 2.06850 2.06500 2.07239 2.64862 2.87952 2.64857 2.87937 2.74171 2.74178 2.88434 2.88433 2.08575 2.08605 2.08458 2.08604 2.08577 2.08458 2.42193 2.55280 2.42242 2.55274 2.19047 1.95792 2.03461 2.19079 1.95774 2.03476 2.03300 2.03886 2.09181 2.06711 2.00665 2.03138 2.01591 2.07027 2.07120 2.03476 2.03304 2.03888 2.09185 2.06705 2.00667 2.03135 2.01601 2.07020 2.07125 2.03475 2.21370 1.99020 2.07673 2.21358 1.99032 2.07677 2.19356 1.97904 2.10504 2.19384 1.97879 2.10499 2.09068 2.11012 2.08208 2.09069 2.11007 2.08212 2.15202 2.12880 2.00231 2.15205 2.12865 2.00241 1.90815 1.89760 1.98181 1.87061 1.90025 1.90223 1.90840 1.89730 1.98197 1.87060 1.89955 1.90283 1.78456 -0.68151 0.55297 -1.92893 2.67465 -0.54518 0.58422 -2.63561 1.78408 -0.68211 0.55420 -1.92778 2.67432 -0.54499 0.58253 -2.63678 -1.01654 2.23819 2.61083 -0.41762 0.23674 -2.91555 2.87378 -0.27851 -1.01541 2.23955 2.61128 -0.41694 0.23523 -2.91887 2.87289 -0.28121 -2.62973 0.01560 -0.01509 2.63024 -2.62975 0.01550 -0.01511 2.63014 -0.20226 2.81839 3.02103 -0.24150 0.17665 -2.93843 -3.03652 0.13158 -0.20179 2.81911 3.02095 -0.24133 0.17601 -2.93908 -3.03669 0.13141 0.03617 -3.13223 -2.99867 0.11611 0.03616 -3.13225 -2.99849 0.11629 0.98291 -1.05395 3.10863 -2.14815 2.09818 -0.02243 1.00744 -1.02938 3.13254 -2.12184 2.12453 0.00327 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 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0.00034 0.00003 0.00020 -0.00033 -0.00030 -0.00028 -0.00008 0.00082 0.00063 0.00076 0.00057 -0.00003 0.00056 0.00025 0.00084 -0.00035 -0.00015 -0.00067 -0.00047 -0.00018 0.00024 0.00009 0.00050 -0.00011 0.00010 -0.00038 -0.00018 -0.00006 0.00002 -0.00018 -0.00011 -0.00001 0.00005 -0.00011 -0.00006 0.00047 0.00003 0.00028 -0.00016 -0.00013 -0.00007 0.00003 0.00009 0.00026 -0.00037 0.00046 -0.00017 0.00030 0.00028 0.00013 0.00011 -0.00041 -0.00048 0.00014 0.00008 -0.00036 -0.00034 0.00004 0.00006 -0.00257 -0.00251 -0.00255 -0.00276 -0.00271 -0.00274 -0.00386 -0.00381 -0.00381 -0.00406 -0.00401 -0.00402 2.43332 2.43333 2.39774 2.39774 2.75737 2.77575 2.55195 2.75731 2.77563 2.55189 2.70211 2.63581 1.94269 2.70203 2.63573 1.94268 2.91833 2.06949 2.06848 2.06498 2.07240 2.91838 2.06949 2.06849 2.06499 2.07240 2.64865 2.87954 2.64863 2.87946 2.74165 2.74169 2.88439 2.88439 2.08570 2.08609 2.08458 2.08598 2.08581 2.08458 2.42192 2.55292 2.42221 2.55310 2.19050 1.95779 2.03458 2.19072 1.95771 2.03474 2.03298 2.03898 2.09180 2.06712 2.00659 2.03136 2.01591 2.07033 2.07128 2.03467 2.03300 2.03898 2.09181 2.06710 2.00660 2.03137 2.01599 2.07026 2.07133 2.03464 2.21364 1.99028 2.07672 2.21361 1.99031 2.07673 2.19358 1.97899 2.10501 2.19372 1.97888 2.10497 2.09064 2.11013 2.08210 2.09065 2.11010 2.08213 2.15206 2.12883 2.00225 2.15207 2.12871 2.00234 1.90809 1.89767 1.98176 1.87056 1.90033 1.90224 1.90827 1.89743 1.98190 1.87056 1.89969 1.90279 1.78441 -0.68170 0.55291 -1.92879 2.67481 -0.54485 0.58425 -2.63541 1.78375 -0.68241 0.55392 -1.92786 2.67514 -0.54436 0.58329 -2.63621 -1.01657 2.23876 2.61108 -0.41678 0.23639 -2.91570 2.87312 -0.27898 -1.01559 2.23979 2.61137 -0.41644 0.23512 -2.91877 2.87250 -0.28139 -2.62979 0.01562 -0.01527 2.63013 -2.62975 0.01555 -0.01522 2.63008 -0.20179 2.81842 3.02132 -0.24166 0.17652 -2.93850 -3.03649 0.13168 -0.20153 2.81874 3.02141 -0.24150 0.17630 -2.93880 -3.03657 0.13152 0.03576 -3.13271 -2.99853 0.11619 0.03580 -3.13259 -2.99845 0.11635 0.98034 -1.05646 3.10608 -2.15091 2.09547 -0.02517 1.00358 -1.03319 3.12872 -2.12590 2.12052 -0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000012 0.006353 0.001268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.115132e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 19 20 21 21 21 22 22 22 17 18 19 20 9 10 13 11 12 14 15 19 31 16 20 32 10 23 24 25 26 12 27 28 29 30 16 17 15 18 17 18 21 22 33 34 35 36 37 38 1.2876 1.2876 1.2688 1.2689 1.4591 1.4689 1.3505 1.4591 1.4688 1.3504 1.4299 1.3948 1.028 1.4298 1.3947 1.028 1.5443 1.0951 1.0946 1.0927 1.0967 1.5444 1.0951 1.0946 1.0928 1.0967 1.4016 1.5238 1.4016 1.5237 1.4508 1.4509 1.5263 1.5263 1.1037 1.1039 1.1031 1.1039 1.1037 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 11 12 15 15 19 16 16 20 5 5 10 10 23 5 5 9 9 25 6 6 12 12 27 6 6 11 11 29 5 5 16 6 6 15 7 7 14 8 8 13 1 1 13 2 2 14 3 3 7 4 4 8 19 19 19 33 33 34 20 20 20 36 36 37 5 5 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 13 14 14 19 31 31 20 32 32 23 24 23 24 24 25 26 25 26 26 27 28 27 28 28 29 30 29 30 30 16 17 17 15 18 18 14 17 17 13 18 18 13 15 15 14 16 16 7 21 21 8 22 22 33 34 35 34 35 35 36 37 38 37 38 38 138.7665 146.2645 138.7942 146.2614 125.5048 112.1804 116.5746 125.5232 112.17 116.5831 116.4823 116.8183 119.8516 118.4366 114.9727 116.3893 115.503 118.6176 118.6708 116.5834 116.4847 116.8192 119.854 118.4331 114.9735 116.3877 115.509 118.6136 118.6738 116.5824 126.8357 114.0299 118.9878 126.8286 114.0369 118.9899 125.6815 113.3909 120.6097 125.6977 113.3764 120.6068 119.7871 120.9007 119.2945 119.7875 120.8982 119.2965 123.3017 121.9714 114.724 123.3035 121.9628 114.7297 109.3288 108.7247 113.5495 107.1782 108.8765 108.9895 109.3432 108.7074 113.5585 107.1777 108.8362 109.024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 13 9 9 10 10 14 14 14 14 11 11 12 12 19 19 31 31 15 15 31 31 20 20 32 32 16 16 32 32 23 23 24 24 27 27 28 28 5 5 17 17 5 5 16 16 6 6 18 18 6 6 15 15 7 7 14 14 8 8 13 13 3 3 3 7 7 7 4 4 4 8 8 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 9 9 10 10 13 13 13 13 11 11 12 12 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 23 24 25 26 16 17 16 17 27 28 29 30 15 18 15 18 14 17 14 17 3 21 3 21 13 18 13 18 4 22 4 22 25 26 25 26 29 30 29 30 8 18 8 18 1 15 1 15 7 17 7 17 2 16 2 16 1 13 1 13 2 14 2 14 33 34 35 33 34 35 36 37 38 36 37 102.2479 -39.0477 31.6826 -110.5196 153.2462 -31.2368 33.4736 -151.0094 102.2201 -39.0818 31.7533 -110.4534 153.2274 -31.2254 33.3766 -151.0762 -58.2432 128.2391 149.5897 -23.928 13.5642 -167.0487 164.6555 -15.9575 -58.1786 128.3167 149.6156 -23.889 13.4774 -167.2392 164.6044 -16.1121 -150.6725 0.8938 -0.8645 150.7018 -150.6734 0.8882 -0.8659 150.6957 -11.5889 161.4817 173.0925 -13.8369 10.1216 -168.3596 -173.9797 7.5392 -11.562 161.5231 173.0877 -13.8272 10.0844 -168.3967 -173.9897 7.5292 2.0724 -179.4638 -171.8111 6.6527 2.0717 -179.4645 -171.8009 6.6628 56.3164 -60.387 178.1111 -123.0797 120.2169 -1.285 57.7218 -58.9792 179.4813 -121.5723 121.7267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1741999999998 AuxInfo=1/0/N:21,22,11,12,9,10,19,20,15,16,14,13,17,18,7,8,6,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:38O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5s9;s6;s6s11;s5;s6;s7s14;s8s13;s1s13s15;s2s14s16;s3s7;s4s8;s19;s20;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.323335 0.000000 3.702985 5.536219 0.000000 5.536185 3.702221 6.248489 0.000000 2.704320 4.772628 5.607263 3.829820 0.000000 4.772483 2.704553 3.829716 5.606924 5.643104 0.000000 2.714580 4.734721 2.332199 6.352768 4.829697 2.865756 0.000000 4.734584 2.714718 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0.000000 4.636755 5.153666 0.000000 5.154204 4.637097 7.209607 0.000000 2.723728 4.809835 6.427384 3.186124 0.000000 4.809796 2.723728 3.185634 6.427833 5.534123 0.000000 2.688163 4.939578 2.344971 6.553857 4.813447 3.054476 0.000000 4.939753 2.687810 6.552912 2.344930 3.054989 4.813243 5.761555 0.000000 2.838557 6.223544 7.123365 3.927224 1.459130 6.710759 5.402427 4.405976 0.000000 3.984584 5.791765 7.774187 2.975255 1.468868 6.894968 6.245694 3.502433 1.544345 0.000000 6.223539 2.839231 3.926320 7.124232 6.711112 1.459078 4.405250 5.402701 7.971139 7.984010 0.000000 5.791128 3.984930 2.974806 7.774745 6.894618 1.468761 3.501166 6.245537 7.983162 8.287883 1.544408 0.000000 2.435014 3.646804 5.247874 3.208667 1.350454 4.234245 3.823168 2.519460 2.629928 2.698245 5.397030 5.601078 0.000000 3.646789 2.434960 3.208424 5.248426 4.234173 1.350404 2.519306 3.822937 5.396660 5.601297 2.630070 2.698072 2.916376 0.000000 2.383637 3.682042 2.935508 5.300910 3.732004 2.461096 1.429904 4.338735 4.607631 5.173500 3.862719 3.469408 2.567161 1.401562 0.000000 3.682085 2.383654 5.300216 2.935645 2.461240 3.732070 4.338822 1.429846 3.862816 3.469976 4.608125 5.173487 1.401588 2.567147 2.917784 0.000000 1.287626 4.183998 4.137105 4.475495 2.412789 3.740191 2.407656 3.878767 3.160255 3.844523 5.103452 4.887022 1.523779 2.477934 1.450848 2.521187 0.000000 4.183983 1.287641 4.474900 4.137532 3.740228 2.412772 3.878641 2.407438 5.103366 4.887530 3.160720 3.844570 2.477953 1.523696 2.521119 1.450885 2.896709 0.000000 3.823252 5.541773 1.268840 7.303251 5.982591 3.438208 1.394821 6.654953 6.529530 7.371370 4.504626 3.393750 4.933294 3.251589 2.511334 5.285267 3.586625 4.648070 0.000000 5.542061 3.823535 7.303058 1.268850 3.438451 5.982907 6.655527 1.394741 4.505258 3.394399 6.530397 7.371854 3.251681 4.933633 5.285678 2.511420 4.648418 3.586949 7.458387 0.000000 4.525265 7.051837 2.447556 8.564932 7.018640 4.829370 2.460904 8.063003 7.325928 8.371616 5.845931 4.550272 6.131199 4.713058 3.824025 6.668859 4.667719 6.128110 1.526325 8.825545 0.000000 7.051829 4.527045 8.566394 2.447461 4.828362 7.020214 8.064201 2.460914 5.845172 4.549064 7.328599 8.373731 4.712799 6.132499 6.669860 3.824385 6.128453 4.669035 8.826715 1.526322 10.238041 0.000000 3.018754 6.872010 7.579738 4.969841 2.180238 7.120204 5.628547 5.201833 1.095119 2.295199 8.445219 8.342889 3.301967 5.870890 4.994139 4.588498 3.580922 5.729141 6.834517 5.442940 7.486491 6.738118 0.000000 2.797289 6.591853 6.885933 3.985582 2.183658 6.951352 5.354867 4.871840 1.094597 2.278831 8.214186 8.143213 3.034519 5.618558 4.704245 4.262684 3.297740 5.437585 6.319099 4.804681 7.026115 6.189510 1.846507 0.000000 4.568058 5.881011 7.967715 2.197721 2.185968 7.233465 6.708058 3.415325 2.279392 1.092735 8.220795 8.624835 3.121353 5.931354 5.592456 3.638601 4.338146 5.080141 7.706076 2.882712 8.759001 3.957364 3.199658 2.588999 0.000000 4.721529 6.190013 8.590478 3.686603 2.178849 7.401759 6.943341 3.858751 2.283157 1.096666 8.455700 8.821907 3.383981 6.177189 5.849307 4.012153 4.567725 5.391085 8.151089 3.839923 9.152003 4.750855 2.615673 3.191353 1.862601 0.000000 6.872158 3.019157 4.969072 7.580455 7.120614 2.180220 5.201196 5.628806 8.445344 8.343898 1.095120 2.295283 5.871334 3.302003 4.588419 4.994646 5.729322 3.581267 5.442503 6.835215 6.739369 7.488744 8.865084 8.807693 8.629685 8.689042 0.000000 6.591986 2.798693 3.984219 6.887327 6.952143 2.183627 4.871181 5.355641 8.214626 8.144531 1.094604 2.278854 5.619262 3.034954 4.262786 4.705162 5.437890 3.298707 4.803706 6.320619 6.189405 7.029994 8.807996 8.366976 8.236945 8.689050 1.846522 0.000000 5.880144 4.568618 2.197064 7.968443 7.233081 2.185867 3.413869 6.707968 8.219830 8.624710 2.279417 1.092752 5.931068 3.121301 3.638007 5.592455 5.079503 4.338309 2.881600 7.706765 3.957804 8.761633 8.628554 8.235482 8.889290 9.265871 3.199712 2.588947 0.000000 6.189242 4.721647 3.686571 8.590808 7.401139 2.178819 3.857387 6.943023 8.454543 8.821640 2.283244 1.096660 6.176800 3.383653 4.011448 5.849133 5.390427 4.567582 3.839595 8.151302 4.753008 9.153554 8.687684 8.687424 9.265746 9.273806 2.615822 3.191386 1.862600 0.000000 2.256096 5.702055 3.218680 6.852453 4.725233 3.947672 1.028007 6.195398 5.076401 6.116580 5.342912 4.413167 3.978228 3.319246 2.052147 4.771731 2.468449 4.555787 2.070086 7.047184 2.555748 8.506079 5.135222 5.023094 6.680347 6.781034 6.064661 5.864172 4.366797 4.617930 0.000000 5.702067 2.255135 6.850997 3.218642 3.948194 4.724574 6.194932 1.028013 5.343673 4.414688 5.076233 6.116031 3.319326 3.977546 4.771264 2.051980 4.555693 2.467798 7.046192 2.070112 8.504858 2.556310 6.065346 5.864778 4.368531 4.619755 5.135085 5.023420 6.679859 6.780374 6.715123 0.000000 5.516521 7.481899 2.751605 9.442816 7.945655 5.042159 3.202523 8.782057 8.336810 9.334642 5.868648 4.439925 6.986897 5.210792 4.539103 7.399487 5.553635 6.686942 2.159418 9.616194 1.103730 10.979903 8.478353 8.086000 9.733920 10.081323 6.719156 6.245165 3.778655 4.494649 3.409148 9.127615 0.000000 4.859112 7.591851 2.766754 8.665929 7.350761 5.575446 3.178538 8.444100 7.535825 8.618181 6.539571 5.337904 6.520785 5.346285 4.412463 7.093378 5.099607 6.655565 2.151748 9.058522 1.103891 10.479151 7.766121 7.080748 8.904841 9.480286 7.504868 6.730395 4.615339 5.671367 3.243162 8.957341 1.776651 0.000000 4.215401 7.455595 3.364636 8.761316 6.850111 5.264634 2.563356 8.255978 7.019405 8.184506 6.421138 5.124941 6.116112 5.035673 3.974715 6.834092 4.596884 6.435618 2.211773 9.045522 1.103111 10.501172 7.026028 6.767717 8.680556 8.903029 7.227191 6.886250 4.716553 5.180106 2.219826 8.744600 1.795242 1.796637 0.000000 7.477328 5.509815 9.444059 2.760148 5.033627 7.939334 8.778563 3.193618 5.863202 4.432198 8.332020 9.329730 5.203787 6.981225 7.394905 4.531931 6.681838 5.547200 9.615319 2.159716 10.978038 1.103885 6.710481 6.245262 3.777568 4.480694 8.470461 8.085387 9.732274 10.073707 9.123518 3.397564 11.771928 11.202071 11.166281 0.000000 7.594329 4.881744 8.681086 2.757645 5.572640 7.370890 8.455816 3.187635 6.532301 5.328108 7.560507 8.640151 5.350143 6.537337 7.105224 4.422364 6.661701 5.116868 9.071312 2.151411 10.489232 1.103742 7.497719 6.722752 4.602417 5.660560 7.791526 7.107415 8.926505 9.501725 8.966775 3.258813 11.213367 10.645378 10.847329 1.776650 0.000000 7.457409 4.206563 8.751922 3.364824 5.271403 6.842961 8.252502 2.563475 6.429589 5.136095 7.010113 8.176237 5.037768 6.110653 6.830880 3.973562 6.435812 4.591374 9.039020 2.211881 10.494753 1.103112 7.236858 6.892772 4.726909 5.194545 7.017507 6.756592 8.671314 8.895941 8.743524 2.217747 11.162210 10.831417 10.765017 1.794917 1.796902 0.000000 0.4252093 0.2004574 0.1496736 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11721 LenP2D= 37169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.18D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 242 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1061.03639877449 -1060.94847743904 0.087921335450 -1060.98802226066 -0.039544821618 -1059.70915996765 1.278862293012 -1061.44067624737 -1.731516279721 -1061.43852538760 0.002150859771 -1061.50589324559 -0.067367857990 -1061.50756474991 -0.001671504319 -1061.50797469995 -0.000409950049 -1061.50813312581 -0.000158425857 -1061.50819241033 -0.000059284521 -1061.50819625018 -0.000003839846 -1061.50819817383 -0.000001923652 -1061.50815059773 0.000047576101 -1061.50815100533 -0.000000407602 -1061.50814988664 0.000001118692 -1061.50815316762 -0.000003280986 -1061.50815326216 -0.000000094538 -1061.50815328447 -0.000000022310 -1061.50815328510 -0.000000000632 -1061.50815328531 -0.000000000203 -1061.50815328536 -0.000000000057 -1061.50815328536 0.000000000005 -1061.50815329 23 1.058813373216e+03 -6.215631163487e+03 2.227872686811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 498073600 MDV= 497941835 LenX= 497941835 LenY= 497877890 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.34484876e-04 -8.36971516e-04 -4.17385837e+00 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 8 8 8 8 7 7 7 7 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 -0.019309695 -0.055398465 -0.003220381 0.019283408 0.055366318 -0.003224760 0.022834310 0.011257812 0.036601766 -0.022787376 -0.011221807 0.036397014 -0.002252234 0.012052157 0.008135525 0.002282414 -0.012104107 0.008171439 -0.027426367 -0.008053504 -0.008919257 0.027493048 0.008072256 -0.008964784 -0.003542643 -0.029032249 -0.003417829 0.028011613 -0.003534305 -0.003707466 0.003652249 0.029066995 -0.003493020 -0.028110008 0.003613092 -0.003649408 -0.025642511 -0.017182928 0.008431460 0.025750344 0.017409144 0.008394228 0.032035729 -0.029624820 -0.000453529 -0.032243120 0.029484596 -0.000444549 0.003016431 0.050240920 0.008033956 -0.003015593 -0.050294681 0.008094706 -0.026082774 -0.009979014 -0.020158473 0.026070075 0.009952106 -0.019893948 -0.008624276 0.000683848 -0.000627815 0.008654817 -0.000777562 -0.000608548 -0.006556952 -0.002204466 -0.006470621 -0.001812719 -0.010141394 -0.003164027 0.011054856 -0.001374019 -0.002143027 0.003263241 0.008202824 -0.003443825 0.006519381 0.002227456 -0.006420695 0.001808544 0.010121038 -0.003173693 -0.011039538 0.001354319 -0.002148956 -0.003261396 -0.008286548 -0.003503080 -0.006596961 -0.003539772 -0.001402210 0.006629090 0.003559688 -0.001420143 -0.001918089 -0.001485414 0.003807575 -0.002886009 -0.007809469 -0.001439708 -0.004502566 0.001039164 -0.006440043 0.001872044 0.001495828 0.003764962 0.002877000 0.007883277 -0.001449413 0.004502230 -0.001038313 -0.006429424 0.055398465 0.016574749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1061.57984677246 -1061.57985498431 -0.000008211850 -1061.57985387929 0.000001105021 -1061.57985504825 -0.000001168962 -1061.57985508723 -0.000000038980 -1061.57985509436 -0.000000007137 -1061.57985509491 -0.000000000545 -1061.57985509576 -0.000000000849 -1061.57985509580 -0.000000000045 -1061.57985509582 -0.000000000021 -1061.57985510 10 1.056796303402e+03 -6.120161606987e+03 2.181955492145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 498073600 MDV= 497941835 LenX= 497941835 LenY= 497877890 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 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 -18.750768 -18.750760 -18.733788 -18.733739 -14.051918 -14.051910 -14.035014 -14.035003 -10.005692 -10.005654 -9.989809 -9.989783 -9.981172 -9.981149 -9.953109 -9.953104 -9.951823 -9.951802 -9.946099 -9.946076 -9.903675 -9.903658 -0.955678 -0.949734 -0.945338 -0.942840 -0.922754 -0.921636 -0.853206 -0.852153 -0.778874 -0.751374 -0.692720 -0.688609 -0.667698 -0.641257 -0.588172 -0.584724 -0.576265 -0.572175 -0.540110 -0.535600 -0.513313 -0.499081 -0.482224 -0.469355 -0.466215 -0.465738 -0.456337 -0.445215 -0.421096 -0.414415 -0.404968 -0.400249 -0.382598 -0.370013 -0.364409 -0.361602 -0.359553 -0.357359 -0.355924 -0.346361 -0.343455 -0.341732 -0.337517 -0.332437 -0.331373 -0.322595 -0.318321 -0.309154 -0.298623 -0.282488 -0.248734 -0.246354 -0.218476 -0.210116 -0.206308 -0.205241 -0.194243 -0.171464 -0.127046 -0.046527 -0.027226 -0.018727 0.000305 0.041226 0.042735 0.050649 0.064403 0.067666 0.073022 0.083557 0.090759 0.093050 0.105756 0.106163 0.109943 0.114424 0.134046 0.142380 0.146950 0.149673 0.160933 0.165796 0.170173 0.170685 0.171657 0.172313 0.195329 0.198882 0.205450 0.206004 0.212754 0.215178 0.219144 0.222713 0.237839 0.239344 0.240761 0.247566 0.250623 0.254393 0.258260 0.262770 0.265807 0.268099 0.276276 0.279113 0.289353 0.293749 0.299569 0.306223 0.308443 0.324733 0.332734 0.334469 0.348306 0.352120 0.357711 0.363998 0.367710 0.377742 0.378293 0.380527 0.396316 0.399588 0.402679 0.410057 0.412656 0.435213 0.437843 0.465192 0.472894 0.474347 0.480444 0.488096 0.497201 0.499685 0.517575 0.518276 0.528592 0.546898 0.550658 0.553941 0.570926 0.574416 0.582211 0.603258 0.616669 0.624164 0.631115 0.642979 0.660542 0.689167 0.709747 0.724051 0.734711 0.747720 0.758395 0.771809 0.801648 0.806096 0.823216 0.831933 0.834927 0.840439 0.846096 0.853344 0.872292 0.903975 0.907790 0.919081 0.940721 0.941208 0.950894 0.958013 0.963016 0.965168 1.005363 1.024645 1.037805 1.038130 1.054872 1.064725 1.075081 1.086599 1.102889 1.103434 1.122055 1.123650 1.127321 1.132651 1.166184 1.169447 1.194235 1.199235 1.200418 1.201523 1.239758 1.251909 1.274365 1.291978 1.383986 1.426811 1.475735 1.536243 1.692522 1.694221 1.745010 1.745291 22.276546 22.408713 22.411993 22.470998 22.472029 22.548420 22.566048 22.577944 22.597016 22.607747 22.611392 22.629670 22.716387 22.757253 31.482435 31.495133 31.509218 31.531600 41.553410 41.558370 41.567504 41.580098 29.117379 29.117462 29.117452 29.117452 22.044289 22.044708 22.045000 22.045213 15.958962 15.958988 15.953266 15.956158 15.953462 15.955903 15.957394 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13252 0.85917 0.97009 0.88300 1.30790 1.05205 1.00538 0.42655 0.23548 0.38407 1.13252 0.85917 0.97009 0.88302 1.30783 1.05203 1.00545 0.42656 0.23548 0.38408 1.13250 0.85922 0.96912 0.86628 1.25429 1.05289 1.07780 0.43889 0.28389 0.34288 1.13250 0.85922 0.96911 0.86630 1.25424 1.05298 1.07776 0.43897 0.28407 0.34266 1.15912 0.83109 0.82272 0.69932 0.98674 0.96916 1.13665 0.09567 0.02830 0.38874 1.15912 0.83109 0.82269 0.69921 0.98677 0.96922 1.13669 0.09558 0.02836 0.38868 1.15919 0.83107 0.82616 0.74829 0.98491 1.04214 1.07986 0.17195 0.27907 0.32644 1.15919 0.83107 0.82615 0.74832 0.98504 1.04217 1.07978 0.17170 0.27926 0.32631 1.17432 0.81427 0.75725 0.58616 0.86229 0.78258 0.98868 0.09843 0.06676 0.23791 1.17432 0.81425 0.75459 0.61457 0.80379 0.83302 0.99989 0.06764 0.11489 0.22386 1.17432 0.81427 0.75724 0.58616 0.86222 0.78259 0.98873 0.09848 0.06676 0.23789 1.17432 0.81425 0.75458 0.61454 0.80372 0.83309 0.99992 0.06762 0.11489 0.22388 1.17440 0.81383 0.76715 0.37842 0.88488 0.90453 0.77736 -0.04285 -0.06401 0.16318 1.17440 0.81383 0.76716 0.37830 0.88490 0.90456 0.77736 -0.04292 -0.06390 0.16307 1.17418 0.81403 0.74153 0.35358 0.81349 0.90414 0.91160 -0.10689 -0.07651 0.24946 1.17418 0.81403 0.74154 0.35335 0.81355 0.90411 0.91156 -0.10683 -0.07700 0.24932 1.17451 0.81375 0.78058 0.38312 0.90851 0.86327 0.73294 0.21045 0.07528 0.20463 1.17451 0.81375 0.78058 0.38321 0.90850 0.86325 0.73298 0.21057 0.07537 0.20459 1.17460 0.81417 0.79468 0.25665 0.85705 0.83563 0.76842 0.10728 0.06230 0.11581 1.17460 0.81417 0.79468 0.25673 0.85718 0.83550 0.76848 0.10721 0.06231 0.11588 1.17419 0.81433 0.72703 0.71194 0.89274 0.90498 0.93903 0.18411 0.19208 0.23102 1.17419 0.81433 0.72704 0.71185 0.89260 0.90463 0.93948 0.18383 0.19153 0.23185 0.51247 0.24039 0.51018 0.22335 0.50367 0.19106 0.51324 0.25015 0.51247 0.24038 0.51018 0.22339 0.50366 0.19107 0.51325 0.25013 0.48431 0.18825 0.48428 0.18841 0.50445 0.24734 0.50330 0.24018 0.51081 0.26642 0.50441 0.24760 0.50335 0.24006 0.51083 0.26645 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 O O O O N N N N 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 -0.256223 -0.256232 -0.277756 -0.277824 -0.117500 -0.117406 -0.449083 -0.448981 -0.368647 -0.400818 -0.368669 -0.400804 0.243097 0.243242 0.221397 0.222193 -0.147053 -0.147329 0.213405 0.213267 -0.771445 -0.771314 0.247134 0.266472 0.305262 0.236602 0.247147 0.266432 0.305262 0.236623 0.327440 0.327313 0.248213 0.256518 0.222768 0.247992 0.256587 0.222719 0.00000 -1.06378590e-05 -2.37286858e-03 -1.57340979e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0060 -3.9992 3.9992 -103.1274 -117.6064 -131.7700 -0.3671 -0.0069 -0.0113 14.3739 -0.1052 -14.2687 -0.3671 -0.0069 -0.0113 0.1606 -0.0636 92.5378 -0.0354 -0.0954 -19.4841 -0.0569 -0.0414 24.9118 31.7053 -5520.9381 -2686.2734 -595.2423 404.9609 -1.3419 68.8922 0.2755 -0.6755 0.4455 -1306.3480 -1167.8408 -511.2623 0.2750 -0.3442 76.0434 0 -1061.5798551 4.096E-9 1.373E-5 10.6866469,-0.0781835,-10.6084634,-0.2728969,-0.0051524,-0.0083717 C01 [X(C14H16N4O4)] -0.0000106 -0.0023729 -1.5734098 @ -0.000004035 -0.000017498 0.000007686 -0.000001994 0.000005566 0.000002963 0.000001866 -0.000021916 0.000017099 -0.000001910 -0.000015869 0.000008651 0.000041852 0.000009706 -0.000006640 -0.000037573 -0.000025561 -0.000032364 -0.000000568 0.000006473 -0.000010263 -0.000009885 0.000002987 -0.000046036 -0.000001359 0.000005232 -0.000000979 -0.000023588 -0.000011311 0.000011961 -0.000005187 -0.000006020 -0.000004090 0.000014329 0.000042957 0.000019708 -0.000010309 -0.000005581 -0.000015026 0.000009799 0.000014168 0.000016938 -0.000015125 -0.000010579 0.000019327 0.000003409 0.000014462 0.000030791 -0.000006483 0.000032081 -0.000014427 0.000016144 -0.000020906 -0.000000529 0.000003406 0.000008734 -0.000010433 0.000016323 -0.000017798 0.000006541 0.000009173 -0.000015152 -0.000021952 -0.000007857 0.000020469 -0.000021222 -0.000002123 -0.000001705 0.000003582 0.000003716 -0.000004687 -0.000002090 0.000010011 0.000006657 -0.000003239 0.000004176 0.000012227 0.000004586 0.000001259 0.000000640 0.000003298 -0.000000625 0.000002628 -0.000002301 -0.000006149 0.000002390 -0.000012915 -0.000002080 -0.000009801 -0.000001209 0.000010240 -0.000012223 0.000006446 -0.000004196 0.000005881 0.000004936 -0.000002036 -0.000001555 0.000008412 -0.000009345 0.000008340 0.000008356 -0.000000921 0.000004665 0.000002442 -0.000002109 -0.000003630 0.000015256 0.000009778 0.000001052 0.000005589 -0.000000024 -0.000005524 0.000001146 288.1741999999998 AuxInfo=1/0/N:21,22,11,12,9,10,19,20,15,16,14,13,17,18,7,8,6,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:38O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5s9;s6;s6s11;s5;s6;s7s14;s8s13;s1s13s15;s2s14s16;s3s7;s4s8;s19;s20;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000227086 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H16N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1741999999998 0 1 AuxInfo=1/0/N:21,22,11,12,9,10,19,20,15,16,14,13,17,18,7,8,6,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:38O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5s9;s6;s6s11;s5;s6;s7s14;s8s13;s1s13s15;s2s14s16;s3s7;s4s8;s19;s20;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1752.inp" -scrdir="/scratch/" chk=000227086-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 000227086 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000202 0.000061 0.098825 0.026759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.405000e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1819.8299554417 252 592 252 80 80 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 38 38 38 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 0 288.1741999999998 AuxInfo=1/0/N:21,22,11,12,9,10,19,20,15,16,14,13,17,18,7,8,6,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:38O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5s9;s6;s6s11;s5;s6;s7s14;s8s13;s1s13s15;s2s14s16;s3s7;s4s8;s19;s20;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.471297 0.000000 4.636755 5.153665 0.000000 5.154204 4.637098 7.209607 0.000000 2.723728 4.809835 6.427383 3.186124 0.000000 4.809796 2.723727 3.185633 6.427832 5.534123 0.000000 2.688164 4.939578 2.344971 6.553857 4.813446 3.054476 0.000000 4.939754 2.687810 6.552912 2.344930 3.054989 4.813243 5.761555 0.000000 2.838558 6.223545 7.123365 3.927224 1.459131 6.710759 5.402428 4.405976 0.000000 3.984584 5.791766 7.774187 2.975255 1.468868 6.894967 6.245693 3.502433 1.544345 0.000000 6.223539 2.839231 3.926320 7.124232 6.711111 1.459078 4.405250 5.402701 7.971140 7.984010 0.000000 5.791129 3.984929 2.974805 7.774745 6.894618 1.468761 3.501166 6.245537 7.983162 8.287883 1.544409 0.000000 2.435014 3.646805 5.247874 3.208667 1.350453 4.234245 3.823168 2.519460 2.629928 2.698244 5.397030 5.601078 0.000000 3.646790 2.434959 3.208424 5.248426 4.234173 1.350403 2.519306 3.822937 5.396661 5.601297 2.630070 2.698072 2.916376 0.000000 2.383637 3.682041 2.935508 5.300910 3.732003 2.461096 1.429904 4.338735 4.607632 5.173499 3.862719 3.469409 2.567161 1.401563 0.000000 3.682085 2.383655 5.300215 2.935645 2.461239 3.732069 4.338821 1.429847 3.862816 3.469976 4.608125 5.173487 1.401588 2.567147 2.917783 0.000000 1.287626 4.183998 4.137105 4.475495 2.412789 3.740191 2.407656 3.878767 3.160256 3.844523 5.103452 4.887022 1.523779 2.477935 1.450848 2.521186 0.000000 4.183983 1.287642 4.474900 4.137532 3.740227 2.412771 3.878641 2.407439 5.103366 4.887529 3.160720 3.844571 2.477953 1.523696 2.521119 1.450885 2.896709 0.000000 3.823252 5.541772 1.268840 7.303251 5.982590 3.438208 1.394820 6.654953 6.529530 7.371369 4.504626 3.393750 4.933293 3.251589 2.511334 5.285266 3.586624 4.648070 0.000000 5.542061 3.823536 7.303057 1.268850 3.438450 5.982906 6.655526 1.394741 4.505258 3.394399 6.530397 7.371854 3.251681 4.933632 5.285678 2.511420 4.648417 3.586949 7.458387 0.000000 4.525265 7.051837 2.447556 8.564932 7.018640 4.829370 2.460904 8.063003 7.325928 8.371616 5.845932 4.550273 6.131199 4.713059 3.824025 6.668859 4.667719 6.128110 1.526325 8.825544 0.000000 7.051829 4.527046 8.566394 2.447461 4.828363 7.020214 8.064201 2.460914 5.845173 4.549064 7.328599 8.373732 4.712800 6.132499 6.669860 3.824385 6.128454 4.669036 8.826715 1.526323 10.238041 0.000000 3.018754 6.872010 7.579738 4.969841 2.180239 7.120204 5.628547 5.201834 1.095119 2.295199 8.445219 8.342889 3.301966 5.870891 4.994138 4.588498 3.580922 5.729141 6.834517 5.442940 7.486491 6.738119 0.000000 2.797288 6.591854 6.885933 3.985583 2.183658 6.951352 5.354867 4.871841 1.094597 2.278831 8.214186 8.143214 3.034518 5.618558 4.704245 4.262684 3.297740 5.437585 6.319099 4.804681 7.026115 6.189511 1.846507 0.000000 4.568058 5.881011 7.967714 2.197720 2.185968 7.233464 6.708058 3.415325 2.279392 1.092735 8.220794 8.624835 3.121353 5.931354 5.592456 3.638600 4.338146 5.080140 7.706075 2.882712 8.759001 3.957364 3.199658 2.588999 0.000000 4.721529 6.190013 8.590478 3.686603 2.178850 7.401758 6.943341 3.858751 2.283157 1.096666 8.455700 8.821907 3.383980 6.177189 5.849306 4.012153 4.567725 5.391085 8.151088 3.839922 9.152003 4.750856 2.615673 3.191353 1.862601 0.000000 6.872158 3.019157 4.969072 7.580455 7.120613 2.180220 5.201196 5.628807 8.445344 8.343898 1.095119 2.295283 5.871334 3.302002 4.588419 4.994646 5.729322 3.581267 5.442503 6.835215 6.739369 7.488744 8.865084 8.807693 8.629684 8.689042 0.000000 6.591986 2.798692 3.984219 6.887326 6.952143 2.183627 4.871180 5.355641 8.214626 8.144530 1.094605 2.278854 5.619262 3.034953 4.262786 4.705162 5.437889 3.298707 4.803706 6.320618 6.189406 7.029993 8.807996 8.366976 8.236945 8.689050 1.846522 0.000000 5.880144 4.568618 2.197064 7.968442 7.233080 2.185867 3.413868 6.707969 8.219831 8.624710 2.279417 1.092751 5.931069 3.121301 3.638007 5.592455 5.079503 4.338309 2.881600 7.706765 3.957805 8.761633 8.628555 8.235482 8.889290 9.265871 3.199711 2.588947 0.000000 6.189243 4.721647 3.686571 8.590808 7.401139 2.178820 3.857387 6.943024 8.454544 8.821640 2.283244 1.096661 6.176800 3.383654 4.011449 5.849133 5.390427 4.567582 3.839596 8.151302 4.753010 9.153555 8.687685 8.687424 9.265747 9.273807 2.615822 3.191386 1.862600 0.000000 2.256095 5.702055 3.218679 6.852453 4.725232 3.947671 1.028007 6.195398 5.076401 6.116579 5.342912 4.413167 3.978228 3.319245 2.052146 4.771730 2.468448 4.555786 2.070085 7.047183 2.555749 8.506079 5.135221 5.023094 6.680347 6.781033 6.064660 5.864171 4.366797 4.617930 0.000000 5.702068 2.255135 6.850997 3.218641 3.948194 4.724574 6.194931 1.028013 5.343673 4.414688 5.076232 6.116031 3.319326 3.977546 4.771264 2.051980 4.555693 2.467797 7.046191 2.070112 8.504858 2.556310 6.065347 5.864778 4.368531 4.619756 5.135085 5.023419 6.679858 6.780374 6.715123 0.000000 5.516521 7.481899 2.751606 9.442816 7.945655 5.042159 3.202523 8.782057 8.336810 9.334642 5.868649 4.439925 6.986897 5.210792 4.539103 7.399486 5.553635 6.686942 2.159418 9.616194 1.103730 10.979903 8.478353 8.086000 9.733920 10.081323 6.719156 6.245165 3.778656 4.494650 3.409148 9.127615 0.000000 4.859111 7.591851 2.766755 8.665929 7.350761 5.575447 3.178539 8.444101 7.535825 8.618181 6.539572 5.337905 6.520785 5.346285 4.412463 7.093378 5.099607 6.655566 2.151748 9.058521 1.103891 10.479152 7.766121 7.080747 8.904841 9.480286 7.504868 6.730395 4.615339 5.671368 3.243162 8.957340 1.776651 0.000000 4.215401 7.455595 3.364636 8.761316 6.850110 5.264634 2.563356 8.255978 7.019406 8.184506 6.421139 5.124941 6.116112 5.035674 3.974715 6.834091 4.596884 6.435618 2.211773 9.045521 1.103111 10.501172 7.026028 6.767717 8.680556 8.903029 7.227191 6.886250 4.716553 5.180106 2.219827 8.744600 1.795241 1.796637 0.000000 7.477329 5.509816 9.444059 2.760148 5.033627 7.939334 8.778563 3.193618 5.863202 4.432198 8.332020 9.329731 5.203788 6.981225 7.394905 4.531931 6.681838 5.547201 9.615318 2.159717 10.978038 1.103885 6.710481 6.245263 3.777568 4.480694 8.470462 8.085387 9.732274 10.073707 9.123518 3.397565 11.771928 11.202071 11.166281 0.000000 7.594329 4.881744 8.681086 2.757645 5.572639 7.370889 8.455816 3.187635 6.532301 5.328108 7.560507 8.640152 5.350143 6.537336 7.105224 4.422364 6.661701 5.116868 9.071311 2.151411 10.489233 1.103741 7.497719 6.722752 4.602416 5.660559 7.791527 7.107415 8.926505 9.501726 8.966774 3.258812 11.213368 10.645378 10.847329 1.776650 0.000000 7.457409 4.206564 8.751922 3.364824 5.271403 6.842961 8.252501 2.563475 6.429589 5.136095 7.010113 8.176237 5.037769 6.110653 6.830880 3.973562 6.435812 4.591374 9.039019 2.211881 10.494754 1.103112 7.236858 6.892772 4.726909 5.194545 7.017507 6.756592 8.671314 8.895942 8.743523 2.217747 11.162210 10.831417 10.765017 1.794917 1.796902 0.000000 C14H16N4O4 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 0 288.1741999999998 AuxInfo=1/0/N:21,22,11,12,9,10,19,20,15,16,14,13,17,18,7,8,6,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:38O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5s9;s6;s6s11;s5;s6;s7s14;s8s13;s1s13s15;s2s14s16;s3s7;s4s8;s19;s20;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4252093 0.2004574 0.1496736 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= 13530 NPrTT= 69888 LenC2= 11721 LenP2D= 37169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.18D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 242 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1061.11709990288 -1061.15800762861 -0.040907725734 -1061.35120481747 -0.193197188863 -1059.31524851915 2.035956298324 -1061.25349272163 -1.938244202479 -1059.86861826292 1.384874458710 -1061.45301598651 -1.584397723588 -1061.48920582213 -0.036189835620 -1061.51211869834 -0.022912876213 -1061.57693452480 -0.064815826466 -1061.57681803191 0.000116492897 -1061.57936230619 -0.002544274278 -1061.57969604936 -0.000333743180 -1061.57971235261 -0.000016303246 -1061.57971515748 -0.000002804873 -1061.57986253868 -0.000147381195 -1061.57986480025 -0.000002261574 -1061.57986339816 0.000001402093 -1061.57986506204 -0.000001663876 -1061.57986510777 -0.000000045734 -1061.57986512246 -0.000000014692 -1061.57986512326 -0.000000000798 -1061.57986512352 -0.000000000256 -1061.57986512360 -0.000000000085 -1061.57986512362 -0.000000000021 -1061.57986512 25 1.056796436476e+03 -6.120161760434e+03 2.181955503392e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 1.44D+03 2.60D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 5.88D+02 6.04D+00. 114 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 2.32D+00 1.16D-01. 114 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.50D-03 3.17D-03. 87 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 2.65D-07 3.89D-05. 9 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 3.75D-11 4.30D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 6.64D-15 5.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 555 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.491 -25.615 266.606 0.003 -0.001 122.046 426.003 -151.873 847.466 0.000 -0.072 234.374 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5056.600S Mon Jan 8 14:33:18 2018 -18.75077 -18.75077 -18.73377 -18.73372 -14.05193 -14.05192 -14.03500 -14.03499 -10.00568 -10.00564 -9.98982 -9.98979 -9.98118 -9.98116 -9.95311 -9.95311 -9.95183 -9.95181 -9.94610 -9.94608 -9.90367 -9.90365 -0.95568 -0.94973 -0.94534 -0.94284 -0.92276 -0.92164 -0.85320 -0.85215 -0.77888 -0.75138 -0.69272 -0.68860 -0.66770 -0.64125 -0.58818 -0.58473 -0.57627 -0.57217 -0.54011 -0.53560 -0.51331 -0.49908 -0.48222 -0.46936 -0.46622 -0.46575 -0.45634 -0.44521 -0.42109 -0.41441 -0.40496 -0.40024 -0.38260 -0.37002 -0.36441 -0.36160 -0.35955 -0.35736 -0.35592 -0.34637 -0.34345 -0.34173 -0.33752 -0.33244 -0.33137 -0.32259 -0.31833 -0.30915 -0.29862 -0.28249 -0.24873 -0.24635 -0.21848 -0.21012 -0.20630 -0.20523 -0.19424 -0.17147 -0.12706 -0.04652 -0.02721 -0.01873 0.00030 0.04123 0.04274 0.05064 0.06439 0.06766 0.07302 0.08355 0.09077 0.09306 0.10575 0.10616 0.10995 0.11443 0.13406 0.14238 0.14696 0.14968 0.16095 0.16581 0.17017 0.17070 0.17168 0.17232 0.19533 0.19888 0.20547 0.20602 0.21275 0.21519 0.21919 0.22271 0.23782 0.23930 0.24078 0.24757 0.25059 0.25441 0.25826 0.26275 0.26582 0.26811 0.27629 0.27914 0.28938 0.29373 0.29957 0.30615 0.30843 0.32472 0.33271 0.33450 0.34832 0.35212 0.35770 0.36400 0.36772 0.37773 0.37830 0.38053 0.39634 0.39958 0.40267 0.41004 0.41265 0.43520 0.43788 0.46520 0.47290 0.47434 0.48043 0.48808 0.49721 0.49968 0.51758 0.51826 0.52859 0.54688 0.55064 0.55393 0.57090 0.57442 0.58217 0.60325 0.61666 0.62416 0.63112 0.64295 0.66050 0.68915 0.70975 0.72402 0.73469 0.74771 0.75841 0.77181 0.80160 0.80609 0.82323 0.83194 0.83496 0.84047 0.84608 0.85335 0.87230 0.90396 0.90779 0.91907 0.94074 0.94122 0.95092 0.95800 0.96300 0.96517 1.00537 1.02464 1.03783 1.03814 1.05488 1.06473 1.07508 1.08661 1.10287 1.10344 1.12205 1.12362 1.12733 1.13264 1.16616 1.16940 1.19423 1.19924 1.20042 1.20152 1.23974 1.25190 1.27436 1.29198 1.38399 1.42684 1.47571 1.53622 1.69253 1.69422 1.74501 1.74524 22.27654 22.40873 22.41201 22.47100 22.47203 22.54842 22.56605 22.57794 22.59701 22.60775 22.61139 22.62966 22.71638 22.75725 31.48243 31.49514 31.50922 31.53160 41.55341 41.55839 41.56752 41.58009 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 O O O O N N N N 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 -0.256165 -0.256174 -0.277805 -0.277873 -0.117418 -0.117325 -0.449137 -0.449034 -0.368621 -0.400861 -0.368642 -0.400846 0.242975 0.243123 0.221448 0.222241 -0.147127 -0.147405 0.213506 0.213373 -0.771366 -0.771252 0.247141 0.266481 0.305283 0.236605 0.247154 0.266441 0.305283 0.236626 0.327437 0.327310 0.248177 0.256482 0.222749 0.247960 0.256555 0.222705 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N N N C C C C C C C C C C C C C C -0.256165 -0.256174 -0.277805 -0.277873 -0.117418 -0.117325 -0.121700 -0.121724 0.145001 0.141027 0.144952 0.141063 0.242975 0.243123 0.221448 0.222241 -0.147127 -0.147405 0.213506 0.213373 -0.043959 -0.044032 0.00000 2.58113998e-04 1.87958732e-03 -1.57357047e+00 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