Gaussian 09 GINC-KIMIK2020 CBGUSER 000170811 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:11,7,5,4,6,9,10,19,20,13,14,17,18,22,8,21,12,16,15,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OO1N1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s8;s7;;s9s12;s10s12;s1s2s12;s1;s16;s16;s17;s18;s19s20;s3s21;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25318.inp" -scrdir="/scratch/" chk=000170811.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000170811 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 16 16 17 17 18 18 19 19 20 20 21 15 16 15 22 5 6 23 24 7 25 26 8 27 28 11 29 30 9 10 13 31 14 32 33 34 35 13 14 15 36 37 17 18 19 38 20 39 21 40 21 41 22 1.3929 1.3974 1.2387 1.1621 1.5318 1.5329 1.0975 1.0977 1.5291 1.0967 1.0967 1.5081 1.0979 1.0981 1.5204 1.0961 1.0962 1.3867 1.3867 1.395 1.0862 1.3948 1.0863 1.0946 1.0945 1.0947 1.3948 1.3949 1.4543 1.0869 1.0868 1.3771 1.3772 1.3949 1.0854 1.3948 1.0855 1.3949 1.0874 1.3949 1.0874 1.4288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 5 6 6 23 4 4 4 7 7 25 4 4 4 8 8 27 5 5 5 11 11 29 6 6 9 8 8 13 8 8 14 7 7 7 33 33 34 13 13 14 9 9 12 10 10 12 1 1 2 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 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 16 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 11 29 30 29 30 30 9 10 10 13 31 31 14 32 32 33 34 35 34 35 35 14 15 15 12 36 36 12 37 37 2 12 12 17 18 18 19 38 38 20 39 39 21 40 40 21 41 41 20 22 22 114.1181 113.0342 109.4191 109.0979 109.3914 109.2767 106.4049 111.2201 109.5497 109.4136 109.758 109.6201 107.1908 113.8344 109.5245 109.5421 109.3226 108.9989 105.264 111.482 109.8443 109.8919 109.2432 109.0419 107.2364 119.3841 119.4313 121.1846 119.4065 121.1222 119.4711 119.4062 121.1101 119.4837 111.0098 110.2624 110.9856 108.0798 108.3098 108.0877 120.0014 120.0159 119.9827 119.9978 119.0624 120.9395 120.0035 118.3228 121.6687 124.6735 110.9496 124.373 118.6617 118.7351 122.6032 118.7027 121.2822 120.0151 118.7005 121.2674 120.0321 119.9936 119.133 120.8734 119.9995 119.1359 120.8646 120.0005 119.9805 120.019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 3 3 22 22 21 21 40 40 -1 -2 180.006 estimate D2E/DX2|estimate D2E/DX2 180.0083 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 16 16 15 15 6 6 6 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 27 27 28 28 5 5 5 29 29 29 30 30 30 6 6 10 10 6 6 9 9 8 8 31 31 8 8 32 32 14 14 15 15 13 13 15 15 13 13 14 14 1 1 18 18 1 1 17 17 16 16 38 38 16 16 39 39 17 17 40 40 18 18 41 41 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 15 15 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 2 12 17 18 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 11 29 30 11 29 30 11 29 30 9 10 9 10 9 10 33 34 35 33 34 35 33 34 35 13 31 13 31 14 32 14 32 12 36 12 36 12 37 12 37 9 36 9 36 10 37 10 37 1 2 1 2 19 38 19 38 20 39 20 39 21 40 21 40 21 41 21 41 20 22 20 22 19 22 19 22 -0.699 179.9971 89.9984 -89.982 178.948 -59.5388 57.6991 -58.8819 62.6314 179.8693 57.1558 178.669 -64.0931 -176.8805 60.4047 -54.5731 60.9338 -61.781 -176.7588 -55.1889 -177.9037 67.1185 -178.4192 60.3444 -57.4043 60.1892 -61.0472 -178.7959 -57.2912 -178.5276 63.7237 -89.9469 89.9947 32.8785 -147.1799 147.4471 -32.6113 60.3383 -179.9159 -60.1758 -178.0758 -58.33 61.41 -61.1715 58.5743 178.3144 179.9509 0.1219 0.0104 -179.8187 -179.944 0.0982 -0.0035 -179.9613 -0.0066 -179.8119 179.8253 0.0199 -0.0072 -179.212 179.9513 0.7466 -0.0039 179.7977 179.9232 -0.2751 0.0109 179.1884 -179.9163 -0.7389 149.3003 -30.0061 -30.7725 149.9211 -179.9834 0.048 -0.0038 -179.9724 179.9885 -0.0585 0.0089 179.9619 -0.0053 179.9926 179.9637 -0.0384 -0.0049 179.9986 -179.9585 0.045 0.0091 179.96 -179.9887 -0.0379 -0.004 -179.9548 179.9925 0.0417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 246 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 10883 LenP2D= 34115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.53D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00079 0.00203 0.00343 0.00393 0.00426 0.00460 0.01160 0.01633 0.01810 0.01926 0.02100 0.02129 0.02157 0.02164 0.02170 0.02178 0.02191 0.02208 0.02227 0.02243 0.02258 0.02284 0.02325 0.02366 0.02743 0.03490 0.03544 0.03558 0.04152 0.04782 0.04809 0.04865 0.05500 0.05547 0.05610 0.05846 0.05996 0.08061 0.08262 0.08395 0.08424 0.08975 0.10119 0.12189 0.12281 0.12301 0.13178 0.13847 0.15872 0.15956 0.15967 0.15988 0.15999 0.16004 0.16008 0.16027 0.16049 0.17204 0.21017 0.21483 0.21894 0.22000 0.22088 0.22456 0.22644 0.22749 0.23394 0.23692 0.24154 0.24722 0.25448 0.25900 0.28230 0.29114 0.29429 0.29487 0.30539 0.30873 0.31674 0.33915 0.33947 0.33958 0.34003 0.34065 0.34086 0.34124 0.34167 0.34282 0.34289 0.34473 0.35114 0.35143 0.35174 0.35197 0.35252 0.35300 0.35413 0.35752 0.40302 0.41503 0.42222 0.42558 0.42665 0.43508 0.44141 0.45378 0.46471 0.46492 0.47147 0.47744 0.47954 0.50305 0.52844 0.73005 0.83456 1.23972 RFO step: Lambda=-2.81090869D-08. 1 2 3 0.00191860 0.00000145 0.00000000 0.00000096 0.00000002 0.00000002 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 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 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 2.69129 2.67825 2.36500 2.26096 2.91882 2.94175 2.09513 2.09501 2.92167 2.09809 2.09805 2.86916 2.09327 2.09248 2.91798 2.09572 2.09571 2.68652 2.68465 2.65693 2.07213 2.66082 2.07211 2.09077 2.08885 2.09077 2.68587 2.68367 2.80360 2.06930 2.06536 2.67663 2.67950 2.65258 2.06647 2.66270 2.05896 2.69074 2.06740 2.68522 2.06810 2.71861 2.18492 1.96567 1.91467 1.91494 1.90438 1.90506 1.85585 1.97287 1.90989 1.90950 1.90692 1.90654 1.85436 1.96083 1.89282 1.89602 1.92177 1.92206 1.86764 1.96957 1.90570 1.90567 1.91213 1.91248 1.85474 2.10759 2.11100 2.06399 2.11265 2.08214 2.08838 2.11602 2.08032 2.08684 1.93756 1.94533 1.93745 1.88107 1.87847 1.88121 2.08347 2.05353 2.14618 2.09719 2.11551 2.07048 2.09305 2.10705 2.08308 2.15801 1.93002 2.19515 1.97232 2.19999 2.11087 2.09400 2.07513 2.11406 2.07058 2.10432 2.10828 2.09429 2.09864 2.09026 2.11404 2.08395 2.08519 2.08259 2.09845 2.10214 3.14007 3.14149 0.00366 -3.13733 -3.12558 0.01833 -3.13964 -1.01019 1.01486 -1.01492 1.11453 3.13958 1.01777 -3.13597 -1.11092 3.13962 1.01137 -1.01271 1.00908 -1.11918 3.13993 -1.01220 -3.14045 1.11865 -3.13784 1.01447 -1.00655 1.01423 -1.11664 -3.13766 -1.00750 -3.13837 1.12380 -1.47957 1.62392 0.63214 -2.54755 2.68762 -0.49207 1.04752 -3.13846 -1.04115 -3.10842 -1.01121 1.08610 -1.07994 1.01726 3.11458 3.10285 -0.04495 -0.00165 3.13374 -3.10273 0.04331 0.00170 -3.13545 0.00010 3.13771 -3.13527 0.00234 -0.00018 -3.13814 3.13695 -0.00101 0.00144 -3.13627 3.13983 0.00212 -0.00140 3.13661 -3.13961 -0.00160 -3.13935 0.00286 -0.00108 3.14113 -3.13935 0.00238 0.00006 -3.14139 3.13893 -0.00357 -0.00017 3.14051 -0.00003 -3.14148 3.14142 -0.00003 0.00026 -3.14138 -3.14042 0.00112 0.00011 3.14155 3.14157 -0.00018 -0.00023 3.14152 3.14141 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00043 0.00048 0.00026 0.00030 0.00001 0.00005 -0.00038 -0.00045 -0.00009 -0.00017 0.00005 0.00007 0.00001 0.00003 0.00012 0.00006 0.00019 0.00013 -0.00003 -0.00008 -0.00004 -0.00009 -0.00006 -0.00001 0.00000 0.00005 -0.00012 0.00003 -0.00001 0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00005 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00005 -0.00004 0.00001 0.00005 0.00008 0.00000 -0.00005 0.00000 0.00003 0.00003 0.00006 -0.00002 -0.00008 0.00002 0.00003 0.00012 -0.00001 0.00004 -0.00003 -0.00006 0.00004 0.00002 0.00000 -0.00004 0.00006 -0.00003 0.00000 0.00002 0.00002 0.00005 -0.00008 -0.00008 0.00009 -0.00002 0.00000 -0.00004 0.00000 0.00000 0.00003 0.00001 0.00005 -0.00007 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00006 -0.00006 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00003 -0.00005 -0.00001 -0.00004 0.00005 -0.00007 0.00002 0.00005 0.00015 0.00000 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0.00010 2.69118 2.67827 2.36499 2.26098 2.91884 2.94179 2.09514 2.09500 2.92164 2.09809 2.09806 2.86915 2.09325 2.09247 2.91797 2.09570 2.09572 2.68648 2.68470 2.65693 2.07211 2.66082 2.07214 2.09077 2.08885 2.09077 2.68583 2.68362 2.80357 2.06931 2.06541 2.67671 2.67950 2.65253 2.06647 2.66273 2.05899 2.69080 2.06738 2.68514 2.06812 2.71864 2.18505 1.96566 1.91471 1.91491 1.90432 1.90510 1.85587 1.97287 1.90985 1.90956 1.90689 1.90654 1.85437 1.96085 1.89287 1.89595 1.92170 1.92216 1.86763 1.96956 1.90566 1.90567 1.91213 1.91251 1.85474 2.10764 2.11093 2.06401 2.11263 2.08215 2.08839 2.11603 2.08038 2.08677 1.93758 1.94532 1.93745 1.88106 1.87847 1.88119 2.08355 2.05350 2.14614 2.09717 2.11547 2.07053 2.09298 2.10707 2.08312 2.15816 1.93002 2.19500 1.97270 2.19966 2.11082 2.09400 2.07519 2.11400 2.07063 2.10425 2.10831 2.09430 2.09862 2.09026 2.11402 2.08392 2.08524 2.08261 2.09846 2.10212 3.14011 3.14149 0.00386 -3.13709 -3.12573 0.01911 -3.13900 -1.00961 1.01547 -1.01433 1.11505 3.14013 1.01839 -3.13541 -1.11033 3.13937 1.01116 -1.01288 1.00883 -1.11938 3.13976 -1.01246 -3.14067 1.11847 -3.13772 1.01462 -1.00638 1.01443 -1.11641 -3.13742 -1.00731 -3.13815 1.12403 -1.48290 1.62065 0.62883 -2.55081 2.68431 -0.49533 1.04732 -3.13866 -1.04137 -3.10867 -1.01146 1.08583 -1.08017 1.01704 3.11433 3.10284 -0.04483 -0.00171 3.13381 -3.10281 0.04331 0.00166 -3.13540 0.00020 3.13783 -3.13530 0.00234 -0.00010 -3.13810 3.13694 -0.00106 0.00140 -3.13634 3.13980 0.00206 -0.00144 3.13661 -3.13967 -0.00162 -3.13882 0.00343 -0.00054 -3.14147 -3.13855 0.00319 -0.00002 -3.14147 3.13798 -0.00459 -0.00013 3.14049 -0.00002 -3.14138 3.14142 0.00006 0.00033 -3.14136 -3.14029 0.00121 0.00021 3.14146 3.14158 -0.00036 -0.00037 3.14157 3.14132 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.006675 0.001918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.821153e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 16 16 17 17 18 18 19 19 20 20 21 15 16 15 22 5 6 23 24 7 25 26 8 27 28 11 29 30 9 10 13 31 14 32 33 34 35 13 14 15 36 37 17 18 19 38 20 39 21 40 21 41 22 1.4242 1.4173 1.2515 1.1964 1.5446 1.5567 1.1087 1.1086 1.5461 1.1103 1.1102 1.5183 1.1077 1.1073 1.5441 1.109 1.109 1.4216 1.4207 1.406 1.0965 1.408 1.0965 1.1064 1.1054 1.1064 1.4213 1.4201 1.4836 1.095 1.0929 1.4164 1.4179 1.4037 1.0935 1.409 1.0896 1.4239 1.094 1.421 1.0944 1.4386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 15 5 5 5 6 6 23 4 4 4 7 7 25 4 4 4 8 8 27 5 5 5 11 11 29 6 6 9 8 8 13 8 8 14 7 7 7 33 33 34 13 13 14 9 9 12 10 10 12 1 1 2 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 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 16 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 11 29 30 29 30 30 9 10 10 13 31 31 14 32 32 33 34 35 34 35 35 14 15 15 12 36 36 12 37 37 2 12 12 17 18 18 19 38 38 20 39 39 21 40 40 21 41 41 20 22 22 125.1869 112.6245 109.7024 109.7177 109.1129 109.1516 106.3324 113.0372 109.4285 109.4062 109.2585 109.2369 106.2469 112.3471 108.4508 108.6342 110.1094 110.1262 107.008 112.8478 109.1885 109.187 109.557 109.5772 106.2686 120.7561 120.9511 118.258 121.0459 119.2976 119.6556 121.2392 119.1934 119.5669 111.0138 111.4592 111.0079 107.7772 107.6283 107.7852 119.374 117.6584 122.9673 120.16 121.21 118.6296 119.9228 120.7253 119.3516 123.6449 110.582 125.773 113.0056 126.0504 120.9439 119.9774 118.8962 121.1264 118.6353 120.5689 120.7957 119.9938 120.243 119.7632 121.1258 119.4015 119.4727 119.3238 120.2324 120.4438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 3 22 21 40 -1 179.9125 -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 16 16 15 15 6 6 6 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 27 27 28 28 5 5 5 29 29 29 30 30 30 6 6 10 10 6 6 9 9 8 8 31 31 8 8 32 32 14 14 15 15 13 13 15 15 13 13 14 14 1 1 18 18 1 1 17 17 16 16 38 38 16 16 39 39 17 17 40 40 18 18 41 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 15 15 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 2 12 17 18 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 11 29 30 11 29 30 11 29 30 9 10 9 10 9 10 33 34 35 33 34 35 33 34 35 13 31 13 31 14 32 14 32 12 36 12 36 12 37 12 37 9 36 9 36 10 37 10 37 1 2 1 2 19 38 19 38 20 39 20 39 21 40 21 40 21 41 21 41 20 22 20 22 19 22 19 0.2099 -179.7558 -179.0826 1.0502 -179.8881 -57.8797 58.1473 -58.1506 63.8578 179.8848 58.3139 -179.6777 -63.6507 179.8872 57.9471 -58.0241 57.8161 -64.1241 179.9048 -57.9946 -179.9348 64.094 -179.7853 58.1251 -57.6709 58.111 -63.9786 -179.7746 -57.7257 -179.8153 64.3887 -84.7732 93.0439 36.2188 -145.964 153.9892 -28.1937 60.0186 -179.8204 -59.6533 -178.0992 -57.9382 62.2289 -61.8761 58.2849 178.452 177.78 -2.5753 -0.0947 179.55 -177.7733 2.4813 0.0971 -179.6483 0.0059 179.7776 -179.6376 0.1342 -0.0105 -179.8021 179.734 -0.0576 0.0824 -179.6951 179.8989 0.1213 -0.0801 179.7144 -179.8863 -0.0919 -179.8712 0.164 -0.0618 -180.0267 -179.8714 0.1365 0.0035 -179.9886 179.8477 -0.2046 -0.0099 179.9378 -0.0017 -179.9937 179.9901 -0.0018 0.0148 -179.988 -179.9328 0.0644 0.0065 179.9975 179.9985 -0.0105 -0.0132 179.9958 179.9896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2087999999998 AuxInfo=1/0/N:11,7,5,4,6,9,10,19,20,13,14,17,18,22,8,21,12,16,15,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OO1N1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s8;s7;;s9s12;s10s12;s1s2s12;s1;s16;s16;s17;s18;s19s20;s3s21;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331881 0.000000 6.741909 7.063934 0.000000 6.982751 7.362288 13.671512 0.000000 8.477712 8.842465 15.184813 1.531814 0.000000 6.368149 6.515456 13.072729 1.532872 2.556102 0.000000 9.261882 9.785646 15.863156 2.525931 1.529131 3.905436 0.000000 4.901558 5.031678 11.578611 2.547973 3.910247 1.508052 5.072895 0.000000 4.713289 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0.59637 0.86828 0.89061 0.91404 0.06362 0.11807 0.17985 1.17422 0.81411 0.72219 0.68431 0.87046 0.89909 0.92788 0.08860 0.16097 0.23532 1.17426 0.81426 0.72609 0.59023 0.87270 0.88689 0.91596 0.05679 0.14121 0.19143 1.17439 0.81387 0.76281 0.35924 0.92511 0.77814 0.89499 -0.16454 0.09773 -0.18484 1.17433 0.81398 0.75111 0.54212 0.93338 0.80452 0.90589 0.11423 0.22753 0.15903 1.17433 0.81397 0.75069 0.53980 0.93008 0.80256 0.91112 0.07441 0.23348 0.19814 1.17422 0.81433 0.72671 0.66985 0.87785 0.92416 0.92136 0.13567 0.22961 0.22617 1.17424 0.81388 0.75488 0.41275 0.89800 0.84777 0.91471 -0.08448 0.13514 -0.14843 1.17436 0.81394 0.75387 0.55263 0.93560 0.77636 0.91363 0.07621 0.19984 0.18078 1.17436 0.81393 0.75382 0.55275 0.94340 0.77641 0.90722 0.09132 0.19840 0.13828 1.17455 0.81374 0.80490 0.24666 0.93217 0.78246 0.76478 0.11635 0.11211 0.16699 1.17437 0.81390 0.77935 0.27406 0.76270 0.87516 0.93305 -0.08823 0.08456 -0.04892 1.17432 0.81403 0.75415 0.52356 0.93948 0.82500 0.88655 0.08086 0.19576 0.15480 1.17431 0.81403 0.75425 0.51878 0.93114 0.82297 0.89734 0.04852 0.19983 0.18113 1.17437 0.81400 0.75543 0.55418 0.92625 0.81023 0.88923 0.07806 0.19698 0.16498 1.17436 0.81399 0.75535 0.55563 0.93593 0.80684 0.88309 0.11568 0.18745 0.13849 1.17425 0.81404 0.75733 0.36586 0.87921 0.86733 0.91382 -0.09430 0.05375 -0.15683 1.17454 0.81361 0.78531 0.29797 0.96516 0.80155 0.80108 0.15291 0.22355 0.24838 0.51838 0.26900 0.51828 0.27001 0.51872 0.28382 0.51871 0.28721 0.51751 0.26955 0.51746 0.27263 0.51930 0.27689 0.51928 0.27826 0.51967 0.22945 0.51991 0.23056 0.51560 0.27219 0.51596 0.26427 0.51556 0.27180 0.51628 0.21768 0.51720 0.22309 0.51408 0.22207 0.51433 0.22396 0.51604 0.21919 0.51605 0.21970 6.9247 -0.9458 1.2070 7.0925 -167.2111 -132.8518 -119.5596 0.5621 -5.8946 4.1389 -27.3369 7.0224 20.3146 0.5621 -5.8946 4.1389 471.2142 0.5770 3.5002 -29.2419 49.8948 29.8808 -46.6100 3.7632 -5.4126 -32.6924 -24191.9904 -922.4629 -561.1671 -282.2145 -292.9861 118.7826 0.4850 8.8283 -2.4360 -3314.3607 -3104.4507 -235.9516 62.9104 -5.2145 50.6409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:11,7,5,4,6,9,10,19,20,13,14,17,18,22,8,21,12,16,15,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OO1N1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s8;s7;;s9s12;s10s12;s1s2s12;s1;s16;s16;s17;s18;s19s20;s3s21;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359985 0.000000 6.867613 7.797036 0.000000 7.247153 7.308319 14.014623 0.000000 8.751046 8.821355 15.515437 1.544573 0.000000 6.534791 6.630379 13.381590 1.556709 2.580501 0.000000 9.650748 9.695234 16.275915 2.577804 1.546079 3.966334 0.000000 5.052490 5.141127 11.915792 2.554578 3.930862 1.518292 5.132324 0.000000 4.840761 4.290463 11.632796 3.360757 4.738967 2.556150 5.821718 1.421644 0.000000 4.168736 4.883989 10.921927 3.437156 4.796322 2.557763 5.912623 1.420653 2.439614 0.000000 11.125908 11.181165 17.770402 3.956428 2.574612 5.155077 1.544128 6.470906 7.188539 7.262338 0.000000 2.390588 2.436830 9.206235 5.140934 6.645509 4.371014 7.628428 2.853270 2.450486 2.448332 9.084660 0.000000 3.702724 2.885263 10.352904 4.596499 6.052354 3.852191 7.043583 2.461616 1.405989 2.819734 8.469600 1.421299 0.000000 2.760694 3.714605 9.541164 4.655874 6.100355 3.856523 7.121808 2.464883 2.824364 1.408044 8.535119 1.420138 2.452958 0.000000 1.424171 1.251503 7.869002 6.571760 8.092947 5.853296 9.008273 4.335771 3.785696 3.828898 10.491010 1.483603 2.485725 2.551641 0.000000 1.417266 2.936563 5.458291 8.637772 10.146642 7.951835 11.004175 6.468865 6.200278 5.564253 12.490812 3.757550 4.982361 4.158583 2.522524 0.000000 2.363040 4.322517 4.910306 9.262549 10.723698 8.588351 11.567143 7.179039 7.150554 6.071818 13.021934 4.717212 6.062786 4.733724 3.725807 1.416412 0.000000 2.526742 2.875964 4.923654 9.539849 11.071992 8.874553 11.899983 7.360918 6.850397 6.639012 13.408417 4.522124 5.508036 5.240274 3.072506 1.417928 2.466200 0.000000 3.672940 5.330353 3.569999 10.649132 12.112450 9.991780 12.925376 8.577997 8.505654 7.474316 14.385271 6.059315 7.364967 6.136667 4.946892 2.442005 1.403685 2.846871 0.000000 3.774297 4.243869 3.572346 10.891545 12.422374 10.238999 13.224717 8.730718 8.256497 7.939916 14.736775 5.907887 6.917066 6.532529 4.474141 2.431224 2.821588 1.409040 2.455262 0.000000 4.233752 5.308062 2.635074 11.409066 12.914010 10.756522 13.712512 9.284435 9.006431 8.318807 15.205638 6.573900 7.745172 6.927608 5.259595 2.823218 2.448684 2.464640 1.423877 1.420957 0.000000 5.671605 6.652676 1.196448 12.830174 14.332859 12.189236 15.109071 10.720858 10.439679 9.738009 16.603286 8.010763 9.166793 8.352934 6.681578 4.261843 3.763937 3.777507 2.481909 2.482006 1.438627 0.000000 7.221832 6.971085 13.950868 1.108698 2.183936 2.186958 2.813168 2.781607 3.110817 3.834232 4.253417 5.038653 4.288393 4.844323 6.391323 8.584083 9.340395 9.352802 10.706983 10.719159 11.349087 12.767859 0.000000 6.912984 7.250814 13.529083 1.108630 2.184083 2.187413 2.814659 2.783585 3.743108 3.224637 4.252267 5.039966 4.769074 4.374615 6.411960 8.263660 8.771049 9.242998 10.135193 10.545625 10.963342 12.360651 1.774700 0.000000 9.210332 9.064954 16.048630 2.181566 1.110262 2.806233 2.180685 4.218096 4.827007 5.289169 2.803028 6.980571 6.209712 6.580008 8.431788 10.619893 11.285442 11.474397 12.683881 12.853618 13.424724 14.856828 2.540890 3.099261 0.000000 8.970293 9.282198 15.683120 2.181262 1.110240 2.807998 2.180388 4.220277 5.257743 4.865805 2.799644 6.981934 6.551618 6.242538 8.447748 10.362606 10.818770 11.385144 12.204826 12.709246 13.100087 14.508164 3.098964 2.539344 1.776248 0.000000 7.148786 6.960545 14.007096 2.177583 2.793572 1.107712 4.235979 2.165343 2.724097 3.403323 5.255231 4.875487 4.103797 4.588310 6.323599 8.558151 9.291198 9.382053 10.688260 10.768498 11.375353 12.812018 2.528843 3.091796 2.561399 3.120767 0.000000 6.832741 7.238958 13.582863 2.179676 2.796912 1.107293 4.240532 2.165241 3.428407 2.692423 5.257998 4.874079 4.602927 4.084632 6.341765 8.232808 8.713873 9.269450 10.110670 10.592409 10.986432 12.402104 3.092839 2.531724 3.120466 2.567112 1.780639 0.000000 9.637470 9.448828 16.227799 2.805422 2.178846 4.254335 1.109008 5.251940 5.684120 6.155887 2.181902 7.564692 6.850521 7.251196 8.882808 10.968122 11.635790 11.756623 12.979512 13.089406 13.669133 15.062832 2.584606 3.138198 2.533007 3.094126 4.426657 4.775506 0.000000 9.403334 9.652032 15.861152 2.801828 2.178820 4.253144 1.109001 5.250026 6.049876 5.792479 2.182157 7.561083 7.157054 6.942079 8.892783 10.714063 11.178913 11.664100 12.506877 12.942208 13.345215 14.713797 3.130310 2.582360 3.094322 2.535437 4.770474 4.432624 1.774505 0.000000 5.819390 4.948603 12.521952 3.404438 4.589008 2.757225 5.631146 2.179240 1.096525 3.434343 6.914422 3.442336 2.169054 3.920873 4.654156 7.137635 8.159256 7.666449 9.492259 9.074942 9.912760 11.335635 2.941794 4.044149 4.456293 5.250959 2.534983 3.760497 5.366051 6.038178 0.000000 4.806350 5.847011 11.326788 3.535542 4.691862 2.758427 5.795096 2.177208 3.433795 1.096516 7.048252 3.440156 3.916241 2.169935 4.717443 6.135501 6.419256 7.329136 7.797080 8.558619 8.779777 10.165013 4.192777 3.148296 5.306615 4.527053 3.718146 2.473427 6.221613 5.568658 4.341044 0.000000 11.330056 11.579764 17.943735 4.280081 2.843171 5.313366 2.198560 6.688225 7.576714 7.343836 1.106387 9.366935 8.867527 8.670807 10.799013 12.696658 13.129085 13.697713 14.490984 15.008114 15.391971 16.782118 4.817571 4.473691 3.168901 2.615022 5.479248 5.182119 3.108382 2.547275 7.406453 6.974524 0.000000 11.807315 11.847045 18.345265 4.775011 3.537838 6.096161 2.203414 7.326947 7.989386 8.080085 1.105372 9.820632 9.215436 9.296932 11.183043 13.141934 13.665028 14.037310 15.004839 15.345459 15.811628 17.191231 4.940258 4.941028 3.818100 3.817043 6.244375 6.248788 2.527900 2.530392 7.708701 7.872996 1.786820 0.000000 11.524615 11.408165 18.269462 4.280304 2.840227 5.311029 2.198487 6.687013 7.283633 7.633095 1.106390 9.367836 8.618292 8.919634 10.788948 12.911542 13.521120 13.775612 14.901948 15.134666 15.674059 17.089614 4.478580 4.816792 2.615378 3.159286 5.176776 5.476427 2.549190 3.108577 6.863400 7.506908 1.785946 1.786914 0.000000 4.051873 2.544184 10.311578 5.401365 6.812486 4.738822 7.734663 3.459429 2.184366 3.914605 9.148194 2.170397 1.095027 3.437647 2.658199 5.149319 6.383524 5.390760 7.588715 6.778082 7.769572 9.150607 4.925698 5.651637 6.869188 7.407823 4.827632 5.566418 7.414224 7.910812 2.516005 5.011095 9.633089 9.856679 9.225017 0.000000 2.396213 4.028707 8.834712 5.480980 6.877144 4.735682 7.849946 3.456578 3.917273 2.179365 9.244214 2.175526 3.440913 1.092941 2.778574 3.651005 3.939778 4.911512 5.333637 6.081722 6.273841 7.665953 5.756703 5.047144 7.443017 6.908891 5.536109 4.788504 8.050044 7.554739 5.013771 2.507555 9.299828 9.980318 9.707003 4.334318 0.000000 2.522732 4.793524 5.744873 8.767369 10.173183 8.095579 11.026277 6.771611 6.955789 5.540024 12.440540 4.620274 6.030942 4.310456 3.944281 2.167707 1.093531 3.445866 2.180157 3.914811 3.448522 4.658447 8.960628 8.215648 10.787481 10.176875 8.866176 8.107145 11.186656 10.594586 8.015471 5.725364 12.472127 13.094481 12.980365 6.529026 3.360738 0.000000 2.813785 2.196241 5.743016 9.305850 10.839578 8.651952 11.662005 7.137619 6.434316 6.615012 13.172250 4.295528 5.040857 5.269824 2.817046 2.183815 3.453566 1.089554 3.936407 2.178194 3.453976 4.658101 9.013817 9.109437 11.163074 11.240623 9.063693 9.156396 11.436142 11.506287 7.140018 7.429041 13.534156 13.798650 13.472719 4.730004 5.165906 4.342439 0.000000 4.534158 6.362717 3.549887 11.243462 12.665000 10.598838 13.463805 9.242357 9.299925 8.048302 14.893339 6.879064 8.233418 6.778122 5.881201 3.436033 2.171205 3.940881 1.094019 3.446852 2.184236 2.707258 11.378837 10.666262 13.286547 12.681286 11.345278 10.625262 13.583553 12.987470 10.320867 8.240230 14.934180 15.504485 15.457204 8.538407 5.871213 2.520001 5.030422 0.000000 4.681801 4.699402 3.549924 11.650880 13.189435 11.012220 13.972592 9.495595 8.896616 8.805868 15.493523 6.644739 7.517069 7.407521 5.170023 3.424303 3.915966 2.167289 3.445689 1.094390 2.178769 2.703679 11.402466 11.352443 13.575889 13.533936 11.482329 11.429737 13.772408 13.725441 9.636379 9.488024 15.816404 16.087537 15.856132 7.233281 7.045347 5.009199 2.504195 4.349638 0.000000 1.0551978 0.0681695 0.0660191 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= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 10702 LenP2D= 33495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.15D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 233 233 233 233 233 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -938.928713342564 -938.904692876097 0.024020466467 -939.167221715808 -0.262528839711 -939.172902834507 -0.005681118699 -939.325495728403 -0.152592893896 -939.352870450204 -0.027374721800 -939.353994858218 -0.001124408015 -939.354341074107 -0.000346215888 -939.354386638882 -0.000045564775 -939.354392157790 -0.000005518908 -939.354485041410 -0.000092883620 -939.354485153063 -0.000000111653 -939.354485280627 -0.000000127563 -939.354485358218 -0.000000077592 -939.354485396290 -0.000000038072 -939.354485398234 -0.000000001944 -939.354485398301 -0.000000000068 -939.354485398306 -0.000000000004 -939.354485398 18 9.359790896156e+02 -5.244124887360e+03 1.839748271820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.72439756e+00 -3.72123919e-01 4.74854088e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006237560 -0.007970672 0.007207788 -0.016050359 0.007141722 -0.009970475 -0.073185203 -0.004284904 -0.006645883 0.000519697 0.001072894 0.001162369 -0.007769413 -0.004069944 -0.003643805 0.000374936 0.006278710 0.003388374 0.002496886 0.003721627 0.002361307 0.036752030 0.001368618 0.004571261 -0.011138628 0.004507317 -0.013248923 -0.012492701 -0.005741318 0.009559661 0.004589465 -0.004219962 -0.001673905 -0.002857724 -0.005067048 0.004014911 0.003391415 0.009231589 -0.015108280 0.004276781 -0.009466067 0.016321422 0.014348503 0.011381476 -0.006176018 0.008795803 -0.002274635 0.003530523 -0.007024463 -0.012307560 -0.016760951 -0.011527037 0.009104224 0.016228594 0.004819017 -0.010657191 -0.014793366 0.000630072 0.009590098 0.016370820 -0.016762594 -0.000705098 -0.001718180 0.062387454 0.003704804 0.005701605 -0.001732156 -0.000789413 -0.006981404 -0.003383474 -0.005767203 0.002734793 0.004128698 0.006469986 -0.002654574 0.002107600 0.001146284 0.007735915 0.003654905 0.004193731 -0.004544060 0.002657246 -0.001689541 0.006593505 -0.002952526 -0.000917678 -0.007424524 -0.005084640 -0.005768393 0.002304372 0.004990871 0.002291509 -0.003232341 0.004201713 -0.001134206 0.004821874 0.002255196 0.000584849 0.006922347 0.005675794 -0.005415598 -0.001733303 0.004309087 0.005467495 -0.002393786 -0.006137616 0.001881867 -0.002923883 -0.006518744 -0.001977630 0.000484626 0.005028822 -0.001334003 -0.002779218 0.004093776 0.002725969 0.003220199 -0.003718575 -0.001714251 -0.002798547 -0.004387472 0.001407547 0.001969158 0.073185203 0.011484984 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -939.378001675078 -939.378111701259 -0.000110026182 -939.378150899260 -0.000039198001 -939.378150464793 0.000000434468 -939.378151151844 -0.000000687052 -939.378151206340 -0.000000054496 -939.378151226426 -0.000000020085 -939.378151227672 -0.000000001246 -939.378151227991 -0.000000000319 -939.378151228088 -0.000000000097 -939.378151228092 -0.000000000005 -939.378151228 11 9.345186780145e+02 -5.178557585993e+03 1.807790511515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 -18.834815 -18.779213 -14.018187 -10.051499 -9.998990 -9.959781 -9.951136 -9.940491 -9.939380 -9.938905 -9.937002 -9.934238 -9.929431 -9.928496 -9.926882 -9.922666 -9.922221 -9.912006 -9.904211 -9.897785 -9.896590 -9.886003 -1.030989 -0.960537 -0.840506 -0.809320 -0.801378 -0.747038 -0.729292 -0.713903 -0.708078 -0.694798 -0.679775 -0.641865 -0.616275 -0.584510 -0.574228 -0.566578 -0.545799 -0.529880 -0.522637 -0.515995 -0.496081 -0.455100 -0.442978 -0.436825 -0.425832 -0.421443 -0.420375 -0.410036 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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0.51081 0.22879 0.50437 0.18296 0.51285 0.22680 0.51250 0.22851 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 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.313100 -0.234059 -0.021195 -0.377612 -0.334260 -0.571402 -0.358934 0.518253 -0.400737 -0.406789 -0.692659 0.217952 -0.342294 -0.329188 0.143147 0.399822 -0.392376 -0.299459 -0.342431 -0.361289 0.395730 -0.255882 0.209507 0.209538 0.189407 0.189578 0.211416 0.211400 0.197843 0.197738 0.241291 0.239590 0.210318 0.218540 0.210467 0.267076 0.262621 0.260409 0.312674 0.260358 0.258993 0.00000 3.06453838e+00 -2.63816446e-01 5.00857654e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7893 -0.6706 1.2731 7.9211 -169.2535 -126.5666 -129.7674 -4.5348 -1.3263 -5.8791 -27.3910 15.2959 12.0951 -4.5348 -1.3263 -5.8791 567.9663 1.6891 -8.9990 -24.0444 93.4122 9.7647 -34.3076 -4.3320 4.3456 12.5371 -25694.6554 -1056.5139 -517.4240 -701.2209 -93.2125 127.9044 39.4219 25.7195 53.4382 -3467.8950 -3393.6355 -252.4366 -120.8925 -26.4619 14.1683 0 -939.3781512 3.687E-9 9.372E-6 -20.3645134,11.3721211,8.9923923,-3.3715154,-0.9860804,-4.3709438 C01 [X(C19H19N1O2)] 3.0645384 -0.2638164 0.5008577 @ 0.000014502 0.000032006 -0.000030052 0.000001342 0.000007623 -0.000004620 0.000003238 0.000001622 -0.000000391 0.000004052 -0.000006384 -0.000009949 -0.000003403 0.000002594 0.000004292 -0.000002366 0.000007631 0.000010679 0.000010283 -0.000002873 0.000000949 -0.000002089 0.000002419 0.000006722 -0.000000102 0.000006050 0.000001713 0.000004265 -0.000004153 -0.000007033 -0.000009127 0.000003916 -0.000003299 0.000010915 -0.000002235 0.000001775 0.000002039 0.000000427 0.000001071 -0.000001498 0.000003274 0.000000354 -0.000025102 -0.000029496 0.000013525 0.000001449 0.000012264 0.000025110 -0.000033199 -0.000011251 -0.000004050 0.000036975 -0.000011926 -0.000008316 0.000019246 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AuxInfo=1/0/N:11,7,5,4,6,9,10,19,20,13,14,17,18,22,8,21,12,16,15,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OO1N1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s8;s7;;s9s12;s10s12;s1s2s12;s1;s16;s16;s17;s18;s19s20;s3s21;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000170811 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:11,7,5,4,6,9,10,19,20,13,14,17,18,22,8,21,12,16,15,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OO1N1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s8;s7;;s9s12;s10s12;s1s2s12;s1;s16;s16;s17;s18;s19s20;s3s21;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27463.inp" -scrdir="/scratch/" chk=000170811-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000170811 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000197 0.000050 0.089838 0.027006 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.511895e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1496.8702346477 258 604 258 78 78 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 41 41 41 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 0 274.2087999999998 AuxInfo=1/0/N:11,7,5,4,6,9,10,19,20,13,14,17,18,22,8,21,12,16,15,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OO1N1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s8;s7;;s9s12;s10s12;s1s2s12;s1;s16;s16;s17;s18;s19s20;s3s21;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359985 0.000000 6.867613 7.797037 0.000000 7.247153 7.308319 14.014623 0.000000 8.751046 8.821355 15.515437 1.544573 0.000000 6.534790 6.630379 13.381591 1.556709 2.580501 0.000000 9.650748 9.695233 16.275914 2.577803 1.546079 3.966334 0.000000 5.052489 5.141127 11.915792 2.554578 3.930862 1.518292 5.132324 0.000000 4.840761 4.290463 11.632796 3.360758 4.738967 2.556150 5.821718 1.421644 0.000000 4.168736 4.883988 10.921927 3.437156 4.796322 2.557763 5.912623 1.420654 2.439615 0.000000 11.125908 11.181165 17.770403 3.956428 2.574613 5.155078 1.544129 6.470907 7.188539 7.262339 0.000000 2.390589 2.436831 9.206235 5.140934 6.645509 4.371013 7.628427 2.853269 2.450486 2.448331 9.084660 0.000000 3.702723 2.885262 10.352904 4.596499 6.052354 3.852191 7.043582 2.461616 1.405989 2.819734 8.469601 1.421298 0.000000 2.760694 3.714605 9.541164 4.655874 6.100354 3.856523 7.121808 2.464883 2.824364 1.408043 8.535119 1.420138 2.452958 0.000000 1.424171 1.251503 7.869002 6.571760 8.092947 5.853296 9.008273 4.335771 3.785696 3.828898 10.491010 1.483603 2.485724 2.551642 0.000000 1.417267 2.936564 5.458291 8.637773 10.146642 7.951836 11.004175 6.468866 6.200279 5.564253 12.490813 3.757551 4.982361 4.158584 2.522524 0.000000 2.363040 4.322517 4.910306 9.262549 10.723698 8.588351 11.567143 7.179039 7.150554 6.071817 13.021934 4.717212 6.062785 4.733725 3.725808 1.416412 0.000000 2.526743 2.875965 4.923654 9.539850 11.071992 8.874554 11.899983 7.360918 6.850397 6.639012 13.408418 4.522125 5.508036 5.240275 3.072507 1.417928 2.466200 0.000000 3.672941 5.330353 3.569999 10.649132 12.112451 9.991780 12.925376 8.577997 8.505654 7.474316 14.385271 6.059316 7.364966 6.136667 4.946892 2.442005 1.403685 2.846870 0.000000 3.774297 4.243869 3.572346 10.891545 12.422374 10.238998 13.224717 8.730717 8.256497 7.939915 14.736776 5.907887 6.917066 6.532529 4.474141 2.431224 2.821588 1.409040 2.455261 0.000000 4.233753 5.308062 2.635074 11.409067 12.914011 10.756522 13.712512 9.284435 9.006431 8.318807 15.205639 6.573901 7.745172 6.927609 5.259595 2.823218 2.448685 2.464639 1.423876 1.420957 0.000000 5.671605 6.652677 1.196448 12.830174 14.332859 12.189236 15.109070 10.720858 10.439679 9.738009 16.603287 8.010764 9.166793 8.352935 6.681578 4.261843 3.763937 3.777507 2.481908 2.482006 1.438626 0.000000 7.221831 6.971085 13.950868 1.108697 2.183936 2.186958 2.813168 2.781606 3.110816 3.834232 4.253417 5.038653 4.288393 4.844323 6.391323 8.584083 9.340395 9.352802 10.706984 10.719159 11.349087 12.767858 0.000000 6.912984 7.250813 13.529083 1.108630 2.184084 2.187413 2.814658 2.783585 3.743108 3.224637 4.252268 5.039965 4.769074 4.374614 6.411960 8.263660 8.771049 9.242998 10.135193 10.545624 10.963342 12.360651 1.774699 0.000000 9.210332 9.064955 16.048631 2.181567 1.110262 2.806233 2.180685 4.218096 4.827007 5.289170 2.803028 6.980571 6.209712 6.580008 8.431789 10.619894 11.285443 11.474398 12.683882 12.853618 13.424725 14.856828 2.540890 3.099261 0.000000 8.970292 9.282198 15.683120 2.181262 1.110241 2.807997 2.180388 4.220277 5.257743 4.865805 2.799645 6.981933 6.551618 6.242537 8.447748 10.362606 10.818769 11.385144 12.204826 12.709246 13.100087 14.508163 3.098964 2.539345 1.776248 0.000000 7.148786 6.960545 14.007096 2.177583 2.793571 1.107712 4.235978 2.165343 2.724098 3.403323 5.255231 4.875487 4.103798 4.588310 6.323599 8.558151 9.291198 9.382053 10.688260 10.768498 11.375353 12.812018 2.528842 3.091796 2.561399 3.120766 0.000000 6.832740 7.238957 13.582862 2.179677 2.796913 1.107294 4.240531 2.165241 3.428408 2.692423 5.257999 4.874079 4.602927 4.084632 6.341764 8.232808 8.713872 9.269450 10.110670 10.592408 10.986432 12.402104 3.092838 2.531724 3.120467 2.567112 1.780639 0.000000 9.637470 9.448828 16.227799 2.805422 2.178846 4.254335 1.109008 5.251941 5.684120 6.155888 2.181902 7.564691 6.850521 7.251196 8.882809 10.968122 11.635789 11.756624 12.979512 13.089406 13.669134 15.062832 2.584606 3.138198 2.533007 3.094127 4.426657 4.775506 0.000000 9.403334 9.652032 15.861152 2.801828 2.178821 4.253144 1.109001 5.250026 6.049877 5.792479 2.182158 7.561083 7.157054 6.942079 8.892783 10.714063 11.178913 11.664101 12.506877 12.942208 13.345215 14.713797 3.130310 2.582360 3.094322 2.535438 4.770474 4.432625 1.774505 0.000000 5.819390 4.948603 12.521952 3.404437 4.589008 2.757225 5.631146 2.179240 1.096524 3.434343 6.914423 3.442336 2.169054 3.920873 4.654156 7.137635 8.159256 7.666449 9.492259 9.074942 9.912761 11.335635 2.941794 4.044148 4.456294 5.250959 2.534984 3.760497 5.366051 6.038178 0.000000 4.806350 5.847011 11.326789 3.535542 4.691862 2.758427 5.795095 2.177209 3.433796 1.096516 7.048252 3.440156 3.916241 2.169935 4.717443 6.135501 6.419256 7.329137 7.797080 8.558619 8.779778 10.165013 4.192776 3.148295 5.306615 4.527052 3.718146 2.473426 6.221613 5.568658 4.341044 0.000000 11.330056 11.579764 17.943736 4.280082 2.843172 5.313367 2.198561 6.688225 7.576715 7.343836 1.106388 9.366935 8.867527 8.670807 10.799013 12.696659 13.129085 13.697714 14.490985 15.008114 15.391971 16.782118 4.817572 4.473691 3.168901 2.615023 5.479248 5.182119 3.108382 2.547275 7.406453 6.974524 0.000000 11.807315 11.847045 18.345265 4.775011 3.537838 6.096161 2.203414 7.326947 7.989386 8.080085 1.105372 9.820631 9.215436 9.296932 11.183043 13.141935 13.665028 14.037311 15.004840 15.345459 15.811628 17.191231 4.940258 4.941028 3.818100 3.817044 6.244374 6.248788 2.527900 2.530392 7.708701 7.872996 1.786820 0.000000 11.524615 11.408165 18.269462 4.280304 2.840227 5.311029 2.198488 6.687013 7.283634 7.633096 1.106390 9.367836 8.618292 8.919634 10.788948 12.911543 13.521121 13.775612 14.901948 15.134666 15.674059 17.089614 4.478581 4.816792 2.615378 3.159286 5.176776 5.476428 2.549190 3.108577 6.863400 7.506908 1.785946 1.786913 0.000000 4.051873 2.544184 10.311578 5.401365 6.812486 4.738822 7.734662 3.459429 2.184366 3.914605 9.148195 2.170397 1.095028 3.437648 2.658199 5.149319 6.383525 5.390760 7.588715 6.778082 7.769573 9.150607 4.925698 5.651637 6.869189 7.407823 4.827633 5.566418 7.414224 7.910813 2.516005 5.011096 9.633090 9.856678 9.225018 0.000000 2.396213 4.028708 8.834712 5.480980 6.877144 4.735682 7.849946 3.456578 3.917273 2.179365 9.244214 2.175526 3.440913 1.092941 2.778574 3.651006 3.939778 4.911512 5.333637 6.081722 6.273841 7.665953 5.756703 5.047144 7.443017 6.908891 5.536109 4.788503 8.050044 7.554739 5.013771 2.507555 9.299828 9.980317 9.707003 4.334319 0.000000 2.522732 4.793523 5.744873 8.767369 10.173183 8.095579 11.026277 6.771611 6.955789 5.540024 12.440540 4.620274 6.030941 4.310455 3.944281 2.167707 1.093531 3.445866 2.180158 3.914811 3.448523 4.658447 8.960627 8.215647 10.787481 10.176874 8.866176 8.107144 11.186656 10.594586 8.015471 5.725364 12.472127 13.094481 12.980365 6.529026 3.360737 0.000000 2.813785 2.196241 5.743017 9.305850 10.839578 8.651951 11.662004 7.137619 6.434316 6.615012 13.172250 4.295528 5.040857 5.269824 2.817045 2.183816 3.453566 1.089555 3.936407 2.178194 3.453976 4.658102 9.013816 9.109436 11.163074 11.240622 9.063693 9.156395 11.436142 11.506287 7.140017 7.429041 13.534156 13.798650 13.472719 4.730004 5.165906 4.342439 0.000000 4.534158 6.362717 3.549887 11.243462 12.664999 10.598838 13.463804 9.242356 9.299924 8.048301 14.893339 6.879064 8.233417 6.778122 5.881201 3.436032 2.171205 3.940880 1.094019 3.446852 2.184236 2.707257 11.378837 10.666262 13.286547 12.681285 11.345277 10.625261 13.583552 12.987469 10.320866 8.240230 14.934180 15.504484 15.457204 8.538407 5.871213 2.520001 5.030422 0.000000 4.681800 4.699402 3.549924 11.650880 13.189434 11.012219 13.972591 9.495595 8.896616 8.805867 15.493524 6.644740 7.517068 7.407520 5.170023 3.424303 3.915966 2.167288 3.445688 1.094390 2.178769 2.703679 11.402465 11.352443 13.575888 13.533935 11.482329 11.429736 13.772408 13.725441 9.636379 9.488024 15.816404 16.087536 15.856132 7.233280 7.045347 5.009199 2.504196 4.349638 0.000000 C19H19NO2 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 0 274.2087999999998 AuxInfo=1/0/N:11,7,5,4,6,9,10,19,20,13,14,17,18,22,8,21,12,16,15,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OO1N1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s8;s7;;s9s12;s10s12;s1s2s12;s1;s16;s16;s17;s18;s19s20;s3s21;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s11;s11;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0551978 0.0681695 0.0660191 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= 14535 NPrTT= 74439 LenC2= 10702 LenP2D= 33495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.15D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 233 233 233 233 233 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -938.979362896676 -938.919284732728 0.060078163948 -939.205583694077 -0.286298961349 -939.146495816200 0.059087877876 -939.323509712790 -0.177013896589 -939.375595652729 -0.052085939939 -939.376738927117 -0.001143274389 -939.377975292202 -0.001236365084 -939.378146413307 -0.000171121105 -939.378151585784 -0.000005172477 -939.378139726395 0.000011859389 -939.378139408287 0.000000318108 -939.378140033467 -0.000000625179 -939.378140062187 -0.000000028720 -939.378140085214 -0.000000023027 -939.378140088394 -0.000000003180 -939.378140088484 -0.000000000090 -939.378140088534 -0.000000000050 -939.378140088527 0.000000000007 -939.378140089 19 9.345186416262e+02 -5.178557545895e+03 1.807790529532e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863335. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 8.41D+02 1.97D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 4.01D+02 6.70D+00. 123 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.72D+00 1.66D-01. 123 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.15D-03 3.82D-03. 81 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 2.79D-07 6.75D-05. 13 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 4.72D-11 9.63D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.25D-14 8.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.57D-14 Solved reduced A of dimension 588 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.045 -16.216 190.936 21.242 22.585 122.726 647.277 -29.613 410.889 57.049 77.607 205.943 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3038.100S Tue Sep 5 23:35:09 2017 -18.83482 -18.77921 -14.01819 -10.05150 -9.99899 -9.95978 -9.95114 -9.94048 -9.93937 -9.93890 -9.93701 -9.93423 -9.92942 -9.92850 -9.92689 -9.92267 -9.92223 -9.91201 -9.90422 -9.89779 -9.89659 -9.88601 -1.03099 -0.96054 -0.84051 -0.80932 -0.80138 -0.74704 -0.72929 -0.71390 -0.70808 -0.69479 -0.67978 -0.64186 -0.61627 -0.58451 -0.57423 -0.56658 -0.54580 -0.52988 -0.52264 -0.51599 -0.49608 -0.45510 -0.44298 -0.43683 -0.42583 -0.42144 -0.42037 -0.41004 -0.40633 -0.40095 -0.39254 -0.38733 -0.38258 -0.38073 -0.37429 -0.37078 -0.34627 -0.34439 -0.33939 -0.33538 -0.33121 -0.32670 -0.31695 -0.31424 -0.30347 -0.29850 -0.29773 -0.29478 -0.29318 -0.28621 -0.28420 -0.25602 -0.24652 -0.24642 -0.24055 -0.22857 -0.10653 -0.07811 -0.06436 -0.05558 -0.01657 -0.01099 0.02666 0.04171 0.07299 0.07628 0.08071 0.08716 0.09133 0.09520 0.09806 0.10041 0.11629 0.12557 0.12772 0.12996 0.13284 0.14146 0.14391 0.14526 0.14907 0.16121 0.16496 0.16522 0.17003 0.17107 0.17263 0.17980 0.18108 0.19321 0.19826 0.20406 0.20637 0.22131 0.22995 0.23081 0.23207 0.23892 0.24890 0.25369 0.25718 0.26352 0.26707 0.26826 0.27391 0.27603 0.28606 0.28799 0.29720 0.30030 0.30831 0.31352 0.31584 0.32010 0.32500 0.32805 0.33015 0.33565 0.34091 0.34506 0.35104 0.35368 0.36848 0.37059 0.37304 0.37664 0.37886 0.38310 0.39052 0.39537 0.39715 0.40252 0.40712 0.41023 0.41901 0.42365 0.42812 0.43268 0.44478 0.44914 0.45131 0.45613 0.46234 0.48154 0.48627 0.49020 0.49294 0.51319 0.52437 0.52661 0.55446 0.58073 0.58863 0.60464 0.60746 0.61539 0.61875 0.62106 0.63874 0.64454 0.65619 0.68419 0.68764 0.69649 0.71895 0.73111 0.74423 0.76063 0.79879 0.81149 0.84265 0.84642 0.86169 0.87171 0.88621 0.89253 0.92090 0.92274 0.93475 0.94528 0.95269 0.97603 0.98203 0.99529 1.00081 1.00679 1.02704 1.03617 1.04224 1.04456 1.06308 1.07014 1.07426 1.07810 1.09869 1.12767 1.14065 1.15693 1.17595 1.18052 1.19166 1.21828 1.22766 1.27294 1.27735 1.32947 1.34475 1.36048 1.39708 1.43252 1.44872 1.49301 1.67676 1.73984 22.24867 22.30320 22.46170 22.48842 22.50796 22.54534 22.55819 22.56581 22.57117 22.59869 22.64057 22.64421 22.65584 22.66879 22.66983 22.69221 22.71425 22.74771 22.77138 31.48098 41.50225 41.53718 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 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.313107 -0.234047 -0.021181 -0.377710 -0.334254 -0.571457 -0.359015 0.518416 -0.400875 -0.406786 -0.692642 0.218029 -0.342285 -0.329214 0.143073 0.399873 -0.392417 -0.299374 -0.342450 -0.361351 0.395792 -0.255908 0.209537 0.209550 0.189420 0.189580 0.211433 0.211412 0.197869 0.197764 0.241319 0.239567 0.210313 0.218546 0.210473 0.267069 0.262629 0.260422 0.312629 0.260354 0.259005 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C C C C C C C C C C -0.313107 -0.234047 -0.021181 0.041377 0.044746 -0.148612 0.036618 0.518416 -0.159555 -0.167219 -0.053310 0.218029 -0.075215 -0.066585 0.143073 0.399873 -0.131996 0.013255 -0.082096 -0.102347 0.395792 -0.255908 0.00000 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