Gaussian 09 GINC-KIMIK2024 CBGUSER 000201644 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.22499999999974 0 1 AuxInfo=1/0/N:26,25,23,24,21,22,19,20,17,18,8,9,13,12,15,14,7,11,16,10,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,20.3,23.1,25.1,26.1/rA:48O1O1OO1NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s6s7;s2s5;s6;s11;s12;s13;s3s4s9;s14;s14;s15;s15;s17;s18;s19;s20;s21s22;s23s24;s7;s8;s8;s9;s9;s5;s6;s12;s12;s13;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21110.inp" -scrdir="/scratch/" chk=000201644.chk nprocshared=4 mem=7GB #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 000201644 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 10 11 16 48 16 7 11 32 10 12 33 8 10 27 9 28 29 16 30 31 13 14 34 35 15 36 37 17 18 19 20 21 38 22 39 23 40 24 41 25 42 25 43 26 44 26 45 46 47 1.2193 1.225 1.38 0.9942 1.206 1.4813 1.3956 1.0188 1.3894 1.4827 1.03 1.5347 1.556 1.1277 1.5289 1.1116 1.116 1.4998 1.1143 1.1134 1.5137 1.5118 1.1196 1.1131 1.5015 1.1129 1.1181 1.4033 1.4006 1.4037 1.4021 1.3962 1.0944 1.3987 1.0885 1.3965 1.0916 1.3983 1.0881 1.3997 1.0888 1.398 1.0887 1.3992 1.0904 1.3978 1.0893 1.0881 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 16 7 7 11 10 10 12 5 5 5 8 8 10 7 7 7 9 9 28 8 8 8 16 16 30 1 1 6 2 2 5 6 6 6 14 14 34 11 11 11 15 15 36 12 12 17 13 13 19 3 3 4 14 14 21 14 14 22 15 15 23 15 15 24 17 17 25 18 18 25 19 19 26 20 20 26 21 21 22 23 23 24 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 48 11 32 32 12 33 33 8 10 27 10 27 27 9 28 29 28 29 29 16 30 31 30 31 31 6 7 7 5 13 13 14 34 35 34 35 35 15 36 37 36 37 37 17 18 18 19 20 20 4 9 9 21 38 38 22 39 39 23 40 40 24 41 41 25 42 42 25 43 43 26 44 44 26 45 45 22 46 46 24 47 47 112.8608 120.4088 117.0117 121.7203 120.0511 120.5391 116.2463 111.1074 108.5145 108.6473 109.3031 110.0408 109.1896 111.782 110.5382 109.0617 111.0516 110.2682 103.8378 110.8618 110.8367 111.1422 108.4347 110.3703 105.0126 122.931 122.7622 114.2529 120.2916 122.919 116.754 111.0404 109.012 108.3231 110.1595 111.6277 106.5358 114.2193 108.6629 107.9837 111.7273 109.5009 104.2091 119.3811 120.6948 119.9231 119.9273 120.1788 119.892 119.7037 109.2853 131.0041 119.9722 119.5309 120.4952 119.8759 120.3205 119.8036 119.8593 120.4635 119.6771 119.9042 120.4163 119.6782 120.1108 119.7933 120.095 120.1915 119.8088 119.9993 120.2865 119.5867 120.1267 120.2287 119.7802 119.9911 119.921 120.0696 120.0089 119.8291 120.0692 120.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 48 48 11 11 11 32 32 32 7 7 32 32 12 12 33 33 10 10 10 33 33 33 5 5 5 10 10 10 27 27 27 5 5 8 8 27 27 7 7 7 28 28 28 29 29 29 8 8 30 30 31 31 2 2 2 5 5 5 6 6 34 34 35 35 11 11 36 36 37 37 12 12 18 18 12 12 17 17 13 13 20 20 13 13 19 19 14 14 38 38 14 14 39 39 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 19 19 44 44 20 20 45 45 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 16 16 7 7 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 4 9 8 10 27 8 10 27 2 13 2 13 1 7 1 7 14 34 35 14 34 35 9 28 29 9 28 29 9 28 29 1 6 1 6 1 6 16 30 31 16 30 31 16 30 31 3 4 3 4 3 4 15 36 37 15 36 37 17 18 17 18 17 18 19 20 19 20 19 20 21 38 21 38 22 39 22 39 23 40 23 40 24 41 24 41 25 42 25 42 25 43 25 43 26 44 26 44 26 45 26 45 22 46 22 46 21 46 21 46 24 47 24 47 23 47 23 47 0.3425 -178.8112 157.4694 -82.3354 36.2746 -32.9609 87.2342 -154.1557 -2.1204 179.9826 -171.1901 10.9129 9.93 -172.6762 169.0793 -13.5269 83.3631 -38.1774 -153.7225 -76.6503 161.8091 46.2641 -67.4422 56.807 170.3651 172.8312 -62.9195 50.6385 52.9314 177.1806 -69.2613 -103.1317 79.4695 18.1796 -159.2192 138.6015 -38.7973 -174.3822 -53.909 62.4723 61.6564 -177.8704 -61.4891 -52.8837 67.5895 -176.0292 -140.9907 39.9834 97.1199 -81.9061 -17.401 163.5731 139.8891 -94.6338 17.8258 -42.2741 83.2031 -164.3374 -82.5589 97.0756 38.3075 -142.0579 156.453 -23.9125 -60.5038 119.9956 175.6494 -3.8511 60.7242 -118.7763 -179.4741 0.9971 0.8885 -178.6403 179.785 -0.1493 -0.5825 179.4832 -179.4279 0.7061 0.0741 -179.792 179.3533 -0.2378 -0.1474 -179.7385 -0.5771 179.0937 178.9471 -1.3822 -0.0344 -179.812 179.9002 0.1227 0.0009 -179.9403 179.868 -0.0732 0.1463 -179.8167 179.7404 -0.2226 -0.0401 179.6914 -179.7098 0.0217 0.3469 -179.3847 -179.876 0.3924 -0.0025 179.9706 179.9384 -0.0885 -0.0713 179.9556 179.8916 -0.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 288 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 17216 LenP2D= 53026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.13D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00132 0.00188 0.00200 0.00324 0.00447 0.00518 0.00636 0.00850 0.01305 0.01393 0.01509 0.01547 0.02015 0.02053 0.02071 0.02087 0.02101 0.02101 0.02104 0.02109 0.02110 0.02113 0.02114 0.02116 0.02118 0.02122 0.02124 0.02142 0.02158 0.02564 0.03118 0.03581 0.03853 0.04096 0.04386 0.04475 0.04786 0.04911 0.05143 0.05266 0.05386 0.05964 0.06310 0.06586 0.07487 0.08273 0.09927 0.09973 0.10519 0.12280 0.13222 0.13230 0.13893 0.15626 0.15870 0.15964 0.15991 0.15994 0.15999 0.16001 0.16001 0.16002 0.16008 0.16014 0.16022 0.16072 0.18767 0.19004 0.21478 0.21977 0.21997 0.22006 0.22017 0.22158 0.22593 0.22816 0.23372 0.23508 0.23650 0.24685 0.24750 0.24985 0.25300 0.25449 0.26018 0.26874 0.27387 0.28136 0.29070 0.30116 0.30726 0.31400 0.31605 0.31713 0.31886 0.32080 0.32231 0.32274 0.32291 0.32368 0.32505 0.32538 0.32993 0.33957 0.34320 0.34655 0.34763 0.34879 0.34926 0.34957 0.34974 0.34993 0.35020 0.35049 0.37626 0.41675 0.41681 0.41730 0.41782 0.42665 0.44420 0.44589 0.44951 0.45403 0.45587 0.45630 0.45844 0.45983 0.46112 0.46253 0.47692 0.48144 0.48985 0.53903 0.80859 0.94436 1.00155 RFO step: Lambda=-1.43425950D-08. 1 2 3 0.00296019 0.00000398 0.00000000 0.00000234 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.40013 2.41542 2.65456 1.88250 2.36218 2.80298 2.60049 1.93659 2.60350 2.79146 1.95369 2.90619 2.94951 2.09315 2.91303 2.08846 2.08536 2.86512 2.08743 2.09720 2.90986 2.88787 2.08771 2.08797 2.87357 2.09137 2.08745 2.68431 2.67607 2.68601 2.68122 2.66838 2.07222 2.67379 2.07371 2.66871 2.07403 2.67276 2.07344 2.67638 2.07205 2.67090 2.07094 2.67419 2.07055 2.67131 2.07047 2.07096 2.07020 1.90377 2.13504 2.06502 2.07360 2.12748 2.04905 2.08791 1.93006 1.91644 1.85280 1.94473 1.93474 1.88229 1.95103 1.92482 1.89212 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0.00025 0.00048 0.00050 0.00049 0.00051 0.00055 0.00057 0.00043 0.00030 0.00032 0.00044 0.00030 0.00033 0.00042 0.00028 0.00031 0.00047 0.00067 0.00064 0.00083 0.00052 0.00072 -0.00017 -0.00014 -0.00014 -0.00005 -0.00003 -0.00002 -0.00250 -0.00281 -0.00250 -0.00281 -0.00238 -0.00269 0.00024 0.00022 0.00022 0.00019 0.00018 0.00016 -0.00035 -0.00013 -0.00005 0.00017 0.00034 0.00033 0.00004 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00005 0.00004 0.00006 -0.00019 -0.00017 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00003 -0.00001 -0.00004 -0.00003 -0.00006 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00004 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00009 -0.00003 0.00002 -0.00002 -0.00002 0.00009 0.00000 -0.00001 -0.00005 -0.00002 -0.00002 0.00000 0.00003 -0.00005 -0.00001 0.00004 -0.00002 0.00001 0.00001 0.00004 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00012 0.00003 0.00003 -0.00003 -0.00008 -0.00006 0.00008 -0.00017 -0.00002 0.00003 0.00004 0.00005 0.00000 -0.00002 -0.00003 0.00001 0.00005 -0.00002 -0.00010 -0.00001 -0.00014 0.00009 0.00011 0.00007 0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00010 0.00005 -0.00011 0.00004 0.00007 0.00006 0.00005 0.00000 -0.00008 0.00001 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00010 -0.00009 -0.00001 -0.00004 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00012 0.00023 -0.00003 -0.00006 -0.00011 -0.00051 -0.00054 -0.00058 -0.00037 -0.00057 0.00011 -0.00009 0.00074 0.00083 -0.00021 -0.00012 -0.00173 -0.00175 -0.00178 -0.00074 -0.00077 -0.00080 -0.00001 -0.00001 -0.00006 0.00014 0.00014 0.00009 0.00003 0.00004 -0.00001 0.00054 0.00045 0.00053 0.00044 0.00062 0.00054 -0.00038 -0.00035 -0.00036 -0.00036 -0.00033 -0.00034 -0.00037 -0.00034 -0.00035 -0.00202 -0.00189 -0.00200 -0.00187 -0.00217 -0.00205 0.00001 0.00005 0.00005 0.00021 0.00026 0.00025 -0.00302 -0.00343 -0.00299 -0.00340 -0.00286 -0.00327 0.00045 0.00045 0.00040 0.00040 0.00037 0.00037 -0.00045 -0.00021 -0.00005 0.00019 0.00045 0.00043 0.00004 0.00003 -0.00001 -0.00004 -0.00001 -0.00004 0.00000 -0.00005 0.00001 -0.00005 0.00004 0.00006 -0.00021 -0.00019 -0.00002 0.00003 0.00000 0.00004 0.00000 0.00002 0.00004 0.00005 0.00000 -0.00001 0.00005 0.00004 -0.00001 -0.00005 -0.00003 -0.00007 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00002 2.40016 2.41543 2.65460 1.88251 2.36219 2.80294 2.60051 1.93660 2.60350 2.79155 1.95366 2.90621 2.94949 2.09313 2.91311 2.08845 2.08536 2.86506 2.08741 2.09719 2.90987 2.88791 2.08766 2.08796 2.87361 2.09136 2.08745 2.68432 2.67611 2.68602 2.68124 2.66841 2.07221 2.67378 2.07371 2.66872 2.07403 2.67276 2.07343 2.67638 2.07205 2.67093 2.07094 2.67419 2.07054 2.67132 2.07047 2.07097 2.07021 1.90374 2.13492 2.06505 2.07363 2.12745 2.04897 2.08786 1.93014 1.91627 1.85278 1.94476 1.93478 1.88233 1.95103 1.92480 1.89210 1.92736 1.92759 1.83734 1.96661 1.95245 1.92632 1.89705 1.86652 1.84919 2.16791 2.14070 1.97447 2.12679 2.11271 2.04353 1.96561 1.85711 1.89331 1.92676 1.92574 1.89268 2.02315 1.85885 1.84085 1.93491 1.94128 1.85443 2.09299 2.11362 2.07651 2.09796 2.11429 2.07087 2.12625 1.93819 2.21852 2.10205 2.07943 2.10166 2.10613 2.08683 2.09023 2.10571 2.08782 2.08965 2.10819 2.08536 2.08960 2.09861 2.09104 2.09342 2.09520 2.09292 2.09507 2.09816 2.09063 2.09439 2.09562 2.09214 2.09542 2.08787 2.09831 2.09699 2.08782 2.09807 2.09730 -0.01121 3.10955 2.69329 -1.43681 0.59340 -0.59852 1.55457 -2.69840 -0.00274 -3.12589 -2.99341 0.16663 0.10598 -3.02058 3.03892 -0.08764 1.67596 -0.43729 -2.47047 -1.25246 2.91748 0.88429 -1.19127 0.96006 2.96316 2.95541 -1.17645 0.82665 0.85886 3.01019 -1.26989 -1.89655 1.23028 0.24792 -2.90843 2.37512 -0.78123 2.94324 -1.19634 0.85797 0.79337 2.93697 -1.29191 -1.23171 0.91189 2.96620 2.77156 -0.39223 0.59726 -2.56653 -1.39201 1.72739 2.85168 -1.27000 0.69587 -0.30820 1.85331 -2.46401 -1.19143 1.93761 0.88157 -2.27258 2.97337 -0.18078 -1.31409 1.81482 2.84767 -0.30661 0.78836 -2.36592 3.12566 -0.02635 -0.00365 3.12753 -3.12590 0.01319 0.00326 -3.14084 3.12986 -0.01478 0.00064 3.13919 -3.12951 0.02195 -0.00041 -3.13213 0.00127 3.12670 -3.12977 -0.00435 -0.00049 -3.14075 -3.13957 0.00336 -0.00101 3.13890 -3.13955 0.00036 0.00054 -3.13800 3.13224 -0.00630 0.00153 3.13672 -3.12387 0.01132 -0.00192 -3.13711 3.13833 0.00314 0.00113 3.14115 -3.13878 0.00124 -0.00090 -3.14091 3.13764 -0.00238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.020647 0.002961 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.087146e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 10 11 16 48 16 7 11 32 10 12 33 8 10 27 9 28 29 16 30 31 13 14 34 35 15 36 37 17 18 19 20 21 38 22 39 23 40 24 41 25 42 25 43 26 44 26 45 46 47 1.2701 1.2782 1.4047 0.9962 1.25 1.4833 1.3761 1.0248 1.3777 1.4772 1.0338 1.5379 1.5608 1.1076 1.5415 1.1052 1.1035 1.5162 1.1046 1.1098 1.5398 1.5282 1.1048 1.1049 1.5206 1.1067 1.1046 1.4205 1.4161 1.4214 1.4188 1.412 1.0966 1.4149 1.0974 1.4122 1.0975 1.4144 1.0972 1.4163 1.0965 1.4134 1.0959 1.4151 1.0957 1.4136 1.0956 1.0959 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 16 7 7 11 10 10 12 5 5 5 8 8 10 7 7 7 9 9 28 8 8 8 16 16 30 1 1 6 2 2 5 6 6 6 14 14 34 11 11 11 15 15 36 12 12 17 13 13 19 3 3 4 14 14 21 14 14 22 15 15 23 15 15 24 17 17 25 18 18 25 19 19 26 20 20 26 21 21 22 23 23 24 3 5 5 5 6 6 6 7 7 7 7 7 7 8 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120.2412 119.8087 119.9436 120.0466 119.9144 120.0389 120.2157 119.7844 119.9998 120.0703 119.8702 120.0593 119.6255 120.2241 120.1494 119.623 120.2105 120.1665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 48 48 11 11 11 32 32 32 7 7 32 32 12 12 33 33 10 10 10 33 33 33 5 5 5 10 10 10 27 27 27 5 5 8 8 27 27 7 7 7 28 28 28 29 29 29 8 8 30 30 31 31 2 2 2 5 5 5 6 6 34 34 35 35 11 11 36 36 37 37 12 12 18 18 12 12 17 17 13 13 20 20 13 13 19 19 14 14 38 38 14 14 39 39 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 19 19 44 44 20 20 45 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 16 16 7 7 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 4 9 8 10 27 8 10 27 2 13 2 13 1 7 1 7 14 34 35 14 34 35 9 28 29 9 28 29 9 28 29 1 6 1 6 1 6 16 30 31 16 30 31 16 30 31 3 4 3 4 3 4 15 36 37 15 36 37 17 18 17 18 17 18 19 20 19 20 19 20 21 38 21 38 22 39 22 39 23 40 23 40 24 41 24 41 25 42 25 42 25 43 25 43 26 44 26 44 26 45 26 45 22 46 22 46 21 46 21 46 24 47 24 47 23 47 23 -0.6489 178.1509 154.316 -82.3197 34.0055 -34.2631 89.1012 -154.5736 -0.1358 -179.0673 -171.5162 9.5523 6.0295 -173.1145 174.1294 -5.0146 96.1243 -24.9547 -141.4456 -71.7178 167.2031 50.7123 -68.2541 55.0077 169.78 169.3245 -67.4136 47.3587 49.2071 172.469 -72.7587 -108.6953 70.4639 14.1743 -166.6665 136.0488 -44.792 168.6571 -68.5254 49.1784 45.4773 168.2949 -74.0014 -70.5505 52.267 169.9708 158.9143 -22.3645 34.3347 -146.9442 -79.6318 99.0894 163.3889 -72.7685 39.8675 -17.6704 106.1721 -141.1919 -68.0907 111.2134 50.6815 -130.0143 170.5252 -10.1707 -75.3175 103.9556 163.1364 -17.5904 45.1487 -135.5781 179.1131 -1.4976 -0.2058 179.1835 -179.1263 0.7308 0.1843 -179.9586 179.3284 -0.8443 0.0373 179.8645 -179.3079 1.2606 -0.0237 -179.4552 0.0708 179.1433 -179.3107 -0.2382 -0.0273 -179.9532 -179.8842 0.1899 -0.0582 179.8447 -179.8853 0.0176 0.031 -179.7932 179.4611 -0.3631 0.0886 179.7237 -178.9827 0.6524 -0.1102 -179.7456 179.8156 0.1802 0.0646 179.9728 -179.8382 0.0701 -0.051 -179.9593 179.7728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:26,25,23,24,21,22,19,20,17,18,8,9,13,12,15,14,7,11,16,10,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,20.3,23.1,25.1,26.1/rA:48O1O1OO1NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s6s7;s2s5;s6;s11;s12;s13;s3s4s9;s14;s14;s15;s15;s17;s18;s19;s20;s21s22;s23s24;s7;s8;s8;s9;s9;s5;s6;s12;s12;s13;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.474387 0.000000 6.259572 6.783152 0.000000 5.258376 6.940398 2.237952 0.000000 3.300706 2.274393 5.061357 5.286218 0.000000 2.293290 2.921813 7.256705 6.542903 3.110058 0.000000 2.441571 2.772326 4.820450 4.451354 1.481334 2.475427 0.000000 2.782576 4.214506 3.588886 2.986152 2.487346 3.751217 1.534664 0.000000 4.303692 4.639037 2.349683 2.465242 3.060350 4.960747 2.536544 1.528894 0.000000 1.219311 3.301135 6.089381 5.333927 2.465633 1.389423 1.556002 2.520927 3.892918 0.000000 4.239409 1.224996 6.146535 6.518568 1.395575 3.273302 2.496955 3.767152 4.164694 3.216229 0.000000 2.813824 4.117518 8.568661 7.696025 4.398019 1.482675 3.866534 4.996639 6.325603 2.488386 4.475865 0.000000 5.412401 2.409859 6.782144 7.523275 2.478088 4.588122 3.860519 4.926991 5.145827 4.532389 1.513722 5.594075 0.000000 3.425136 4.406858 9.151937 8.515316 4.600200 2.468438 4.518849 5.678489 7.002120 3.232641 4.534272 1.511752 5.297211 0.000000 5.371145 3.591769 7.032988 7.776486 2.917002 5.021580 4.347496 5.207040 5.601372 4.775103 2.531942 5.815081 1.501521 5.220996 0.000000 5.131170 6.135005 1.380031 1.206031 4.449511 6.186182 3.860069 2.494000 1.499787 5.004391 5.627977 7.457511 6.525137 8.169616 6.828308 0.000000 3.231099 5.110290 8.959773 8.348895 4.696481 3.230897 4.723001 5.621706 7.007772 3.441287 4.906536 2.517183 5.505940 1.403286 5.060509 8.037651 0.000000 4.744087 4.587541 10.129880 9.666885 5.281957 3.374683 5.436643 6.747911 7.949102 4.356616 4.849966 2.531581 5.365281 1.400635 5.364059 9.221040 2.427326 0.000000 4.993169 3.979125 7.865595 8.295790 3.408394 4.675292 4.610115 5.558145 6.280099 4.565269 3.114500 5.133092 2.515542 4.253179 1.403691 7.485853 3.943022 4.351222 0.000000 6.202254 4.760619 6.819258 7.871942 3.702778 6.208921 5.138398 5.668980 5.835530 5.742777 3.611326 7.050189 2.517363 6.459056 1.402104 6.869971 6.108862 6.679137 2.428567 0.000000 4.464998 5.876135 9.790692 9.378293 5.460190 4.480893 5.780037 6.659150 7.967737 4.668253 5.538885 3.803195 5.785564 2.424093 5.065802 8.994351 1.396204 2.799557 3.741480 6.004103 0.000000 5.654245 5.424844 10.866440 10.564537 5.966254 4.584757 6.372834 7.629696 8.802602 5.376023 5.484286 3.813888 5.646121 2.422808 5.361843 10.061282 2.797418 1.398733 4.161752 6.575700 2.421857 0.000000 5.535027 5.334931 8.439419 8.865424 4.458595 5.640479 5.573332 6.296930 7.078700 5.389034 4.422868 5.897305 3.797889 4.837742 2.423354 8.120775 4.151792 4.995046 1.396541 2.797756 3.574845 4.518498 0.000000 6.644539 5.940517 7.479612 8.473756 4.688906 6.962321 6.018345 6.396895 6.691167 6.415775 4.786488 7.620761 3.800778 6.853243 2.424022 7.561116 6.240560 7.109940 2.798771 1.398268 5.895685 6.800896 2.420169 0.000000 5.542628 6.017212 10.714070 10.437435 6.050025 5.038779 6.525781 7.594398 8.814946 5.508447 5.805100 4.311134 5.853904 2.799460 5.219307 9.962123 2.422639 2.424355 3.858755 6.246372 1.399658 1.397976 3.790679 6.197986 0.000000 6.345023 6.182410 8.264734 8.951300 5.009093 6.718812 6.210801 6.685383 7.267212 6.262720 5.118270 7.117113 4.302523 6.152024 2.801041 8.157990 5.379140 6.384687 2.424629 2.424276 4.811742 5.906053 1.399152 1.397829 5.111223 0.000000 3.242529 2.477981 5.080869 4.704869 2.129393 2.621649 1.127700 2.193865 2.741743 2.201448 2.647747 4.091992 4.115281 4.950304 4.929882 4.114981 5.424206 5.724229 5.299677 5.790338 6.532056 6.780608 6.405366 6.817711 7.139510 7.089457 0.000000 2.673824 4.785548 3.702149 3.196753 2.731380 4.150440 2.188079 1.111554 2.189517 2.792307 4.120796 5.217070 5.071150 5.675289 5.023771 2.778952 5.344512 6.808097 5.265807 5.333909 6.258237 7.541771 5.779626 5.843695 7.303796 6.052912 3.122463 0.000000 2.695096 4.878783 4.011600 2.734321 3.437157 3.855941 2.172392 1.115987 2.182904 2.670078 4.632581 4.965316 5.904676 5.859392 6.206001 2.699973 5.846002 7.026115 6.422741 6.734555 7.007742 8.015424 7.126597 7.410093 8.010805 7.592502 2.582136 1.753386 0.000000 4.771146 4.446543 2.912398 2.943237 3.404082 4.997976 2.755100 2.188850 1.114267 4.159817 4.237192 6.424300 5.324074 7.245290 6.046160 2.132575 7.456894 8.105382 6.775187 6.407003 8.487981 9.059265 7.723460 7.406074 9.236439 8.010573 2.482647 3.118198 2.587238 0.000000 4.779410 4.443915 2.383645 3.303877 2.769754 5.289928 2.826877 2.192099 1.113447 4.283702 3.767138 6.675534 4.472506 7.153723 4.894072 2.156778 7.112693 7.985134 5.752351 4.965634 7.922673 8.709222 6.546293 5.871851 8.684821 6.602071 3.114198 2.560081 3.116493 1.767514 0.000000 3.488674 3.190515 4.823828 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6.286226 9.556469 2.443780 0.000000 5.413457 4.401102 7.949100 6.934966 3.404839 5.131275 4.711604 5.431005 6.018938 4.942504 3.320370 5.771183 2.550918 5.091820 1.421377 6.875911 4.327851 5.672077 0.000000 6.491565 4.775869 6.674535 6.126123 3.584654 6.315310 4.985929 5.331019 5.264933 5.882582 3.574022 7.353421 2.560667 7.043592 1.418841 5.907540 6.471756 7.684409 2.442829 0.000000 4.866149 5.705330 10.395244 9.043713 5.416980 4.458192 5.850971 6.847117 8.109343 4.851684 5.381277 3.854862 5.552483 2.458448 5.359580 9.114191 1.412044 2.821946 4.228002 6.605071 0.000000 6.071221 5.663017 11.574614 10.595408 6.333107 4.737533 6.706072 8.015676 9.181406 5.704445 5.837927 3.866112 6.056153 2.459995 6.402775 10.420461 2.826131 1.414906 5.598543 7.799327 2.445920 0.000000 6.028833 5.747196 8.344461 7.066960 4.422747 6.191119 5.624270 6.053290 6.635656 5.812519 4.605975 6.740526 3.852615 5.997171 2.461950 7.232438 4.977633 6.647901 1.412220 2.821768 4.686818 6.435113 0.000000 7.014933 6.041560 7.140614 6.274955 4.564781 7.205535 5.857912 5.964998 5.960955 6.632563 4.794578 8.139067 3.861744 7.726272 2.463337 6.319014 6.925845 8.433415 2.824571 1.414363 6.910459 8.422991 2.445074 0.000000 5.987209 6.053692 11.447441 10.254656 6.251666 5.114306 6.759443 7.917477 9.111754 5.794805 5.925585 4.373058 5.963617 2.844988 5.966674 10.222588 2.452371 2.449943 4.918627 7.288131 1.416278 1.413380 5.503417 7.697749 0.000000 6.807053 6.454485 7.972430 6.752513 4.921918 7.154174 6.142995 6.302446 6.612257 6.604016 5.220024 7.871622 4.369510 7.273493 2.848966 6.975650 6.279674 7.983229 2.451207 2.449952 6.077768 7.827476 1.415121 1.413596 6.918214 0.000000 3.250187 2.506852 5.014787 4.954409 2.083597 2.604172 1.107647 2.191965 2.730528 2.173180 2.611669 4.063560 4.103246 5.000203 4.865495 4.207456 5.355883 5.949377 5.427031 5.524442 6.523393 7.022332 6.471146 6.555000 7.275607 6.977822 0.000000 2.815974 4.832103 4.076337 2.629344 2.705130 4.184205 2.182870 1.105163 2.187903 2.869596 4.078323 5.305495 5.022888 5.901632 4.810109 2.703278 5.505238 7.185275 5.015489 5.021241 6.515406 7.989285 5.409475 5.415864 7.699024 5.601409 3.103893 0.000000 2.682823 4.940385 4.007188 3.174872 3.418210 3.913836 2.157511 1.103526 2.186813 2.679726 4.613693 5.044442 5.893133 6.049300 6.068188 2.893252 6.012393 7.319261 6.361211 6.420719 7.242887 8.363272 6.958866 7.014537 8.332890 7.268617 2.593613 1.755473 0.000000 4.827804 4.703371 2.487268 3.274802 3.610502 5.121934 2.896118 2.205654 1.104621 4.250780 4.447325 6.532160 5.555369 7.481229 5.986082 2.142935 7.593415 8.531447 6.797151 6.028039 8.711005 9.543243 7.543511 6.859495 9.626553 7.574791 2.643404 3.110020 2.508083 0.000000 4.854873 4.252544 2.799789 3.030298 2.679953 5.135955 2.724492 2.190729 1.109791 4.238544 3.564884 6.563479 4.313776 7.179784 4.478972 2.123854 7.054311 8.200941 5.380160 4.328879 7.967868 9.002156 6.035027 5.120773 8.898825 5.924274 2.898258 2.629486 3.101884 1.767894 0.000000 3.642037 3.223084 5.323488 4.474738 1.024799 3.747687 2.166193 2.653357 3.207323 3.028167 2.074384 4.929012 2.620730 5.056520 2.407718 4.213744 4.654827 6.055132 2.847659 2.936775 5.366899 6.621467 3.637655 3.709826 6.319256 4.011432 2.977755 2.463633 3.671131 3.993102 2.731513 0.000000 3.233616 1.980738 7.324045 6.922882 2.807244 1.033848 2.522353 4.019564 4.955347 2.068331 2.587364 2.181947 3.936339 2.939210 4.854548 6.383984 3.701465 3.659936 4.999127 5.993721 4.836243 4.807986 6.208939 7.037139 5.305445 7.132992 2.367117 4.548107 4.319183 5.008112 4.955025 3.682932 0.000000 2.452032 4.933147 8.701514 7.663881 4.801977 2.079471 4.097999 5.017980 6.439578 2.565005 5.154067 1.104768 6.331970 2.175432 6.732432 7.534470 2.800983 3.339407 6.292788 7.874778 4.157789 4.541637 7.100927 8.536894 4.871725 8.192428 4.428707 5.182005 4.821141 6.657023 6.801834 5.279573 3.013213 0.000000 3.792910 4.346345 9.297914 8.641896 5.073144 2.106613 4.526488 5.772612 6.976729 3.303576 4.971628 1.104904 6.137273 2.174772 6.891316 8.278125 3.460224 2.656980 6.634290 8.144498 4.629414 4.067483 7.689647 9.027687 4.875454 8.828542 4.481178 6.171594 5.693721 6.997230 7.198712 5.778463 2.486390 1.792628 0.000000 6.384031 2.820343 6.932998 6.993622 3.083124 5.313845 4.405065 5.314360 5.196954 5.355648 2.136383 6.437921 1.106708 6.318450 2.176170 6.345661 6.300062 6.687250 3.453363 2.676668 6.648652 7.018853 4.626517 4.081859 7.001116 4.880936 4.429065 5.528712 6.317195 5.522310 4.267948 3.259915 4.606592 7.225612 6.923816 0.000000 5.988353 2.600456 8.134937 7.837192 3.274846 4.642737 4.558430 5.755847 6.086914 4.998955 2.121112 5.447630 1.104630 5.009109 2.179196 7.330162 5.015281 5.174241 2.780563 3.371446 5.186971 5.342826 4.147444 4.567542 5.349434 4.880506 4.703181 5.879376 6.658796 6.461387 5.345448 3.502252 3.975736 6.330134 5.922763 1.768949 0.000000 2.746333 5.018063 8.649319 7.209894 4.191790 3.074680 4.204191 4.991535 6.399370 3.022389 4.635238 2.741551 5.293163 2.176567 5.136959 7.327348 1.096573 3.434712 4.272565 6.244782 2.182669 3.922641 4.770159 6.597654 3.448220 5.951762 5.001601 4.652875 5.229623 7.003897 6.482562 4.177266 3.789554 2.671152 3.801520 6.357440 5.315312 0.000000 5.561440 4.921095 10.985084 10.294669 6.047773 3.739342 6.054987 7.461487 8.587797 5.007980 5.518996 2.769784 6.184135 2.177886 6.929213 9.943642 3.439075 1.097360 6.483173 8.327673 3.919303 2.178897 7.558997 9.193057 3.442351 8.857329 6.077401 7.715425 7.638135 8.712981 8.546769 6.636032 3.717922 3.617667 2.405481 7.015642 5.569261 4.341215 0.000000 5.090239 4.131727 8.503468 7.472317 3.513630 4.553629 4.674016 5.611381 6.392573 4.601504 3.274629 4.984820 2.752519 4.138663 2.183352 7.382375 3.417379 4.621620 1.097527 3.439201 3.249477 4.501217 2.176275 3.922085 3.854880 3.443309 5.345009 5.279729 6.436725 7.088847 5.862397 3.201072 4.451313 5.568316 5.813589 3.798630 2.638370 3.569876 5.464217 0.000000 6.986730 4.816586 6.261749 6.091982 3.822115 6.700212 5.159915 5.443541 5.077399 6.271625 3.720843 7.864065 2.767135 7.700961 2.179304 5.704239 7.273888 8.318733 3.438364 1.097216 7.509981 8.528264 3.918949 2.177894 8.144474 3.441939 5.523491 5.295193 6.546596 5.723220 4.030509 3.345306 6.268823 8.422945 8.576374 2.437718 3.662260 7.049567 8.859048 4.347835 0.000000 5.209600 6.363560 10.495683 8.977731 5.737347 5.200497 6.254457 7.069859 8.314183 5.350553 5.844409 4.728231 5.865889 3.449660 5.383085 9.178517 2.176109 3.918339 4.090815 6.489017 1.096481 3.440078 4.211758 6.568387 2.181373 5.564714 7.049955 6.574596 7.506317 9.026347 8.151112 5.490145 5.622746 4.890685 5.593650 6.963169 5.603961 2.512239 5.015693 3.279451 7.478223 0.000000 7.108437 6.285417 12.490782 11.602809 7.206087 5.617170 7.622152 8.985652 10.095552 6.675691 6.567199 4.742379 6.681979 3.450026 7.116481 11.377202 3.922015 2.179338 6.369135 8.515481 3.440686 1.095893 7.225108 9.176333 2.179302 8.607326 7.848131 9.006886 9.344971 10.407361 9.872531 7.533479 5.572151 5.463872 4.752224 7.569401 5.846288 5.018508 2.506150 5.283345 9.206159 4.347919 0.000000 6.195019 6.422941 9.148071 7.686758 5.142497 6.479629 6.208180 6.643006 7.393603 6.143323 5.362777 6.806742 4.725208 5.909009 3.451578 7.961359 4.732371 6.531584 2.175352 3.917446 4.220747 6.172840 1.095688 3.439053 5.066413 2.180280 7.110362 5.927621 7.450929 8.317708 6.898177 4.394215 6.619990 7.083849 7.782988 5.585848 4.870768 4.551811 7.524809 2.500755 5.014624 3.541922 6.966942 0.000000 7.826118 6.885559 7.109882 6.349071 5.358248 8.132622 6.580904 6.499633 6.289419 7.475444 5.648233 9.128059 4.737413 8.780453 3.452636 6.432954 7.976333 9.514399 3.920203 2.178167 7.978683 9.518560 3.439655 1.095644 8.784160 2.179509 7.245214 5.938443 7.543394 7.188027 5.426925 4.500102 7.957267 9.492098 10.016608 4.770487 5.497344 7.593023 10.260333 5.017719 2.504075 7.596822 10.267395 4.346973 0.000000 6.980127 6.903777 12.281297 11.045479 7.079576 6.176697 7.705970 8.829819 9.983346 6.812598 6.706789 5.468958 6.534452 3.940888 6.409524 11.053981 3.445670 3.443883 5.279752 7.670381 2.183909 2.180498 5.696504 7.965737 1.095905 7.090670 8.248615 8.545950 9.296542 10.543450 9.705517 7.058090 6.324437 5.946920 5.951626 7.542342 5.859403 4.354852 4.348052 4.281430 8.568223 2.515269 2.512397 5.142877 9.031060 0.000000 7.490635 7.521040 8.536420 7.165443 5.892020 8.049908 7.026020 7.041068 7.354472 7.428488 6.281896 8.699447 5.465007 8.062268 3.944469 7.541539 6.959404 8.795759 3.444250 3.443495 6.664804 8.566508 2.182389 2.180544 7.542936 1.095504 7.914415 6.234890 7.957456 8.366178 6.723641 4.937170 8.106034 8.934367 9.694301 5.956860 5.955850 6.574442 9.720016 4.347770 4.347161 6.004361 9.349774 2.514196 2.512907 7.624406 0.000000 7.174718 7.818302 0.996179 2.392578 6.188508 8.181246 5.793333 4.484256 3.275103 7.035303 7.210423 9.508129 7.889834 10.317698 7.781674 1.969878 10.084137 11.496500 8.566050 7.230098 11.060277 12.365074 8.826147 7.535889 12.166562 8.344376 5.940654 4.641270 4.672108 3.451126 3.654661 6.034053 8.221741 9.435213 10.139184 7.742209 8.956724 9.285499 11.846594 9.176134 6.835563 11.086791 13.305887 9.601068 7.393002 12.977069 8.800683 0.000000 0.2399687 0.1326533 0.1024064 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= 287 288 288 289 290 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 17080 LenP2D= 52174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.01D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 291 291 291 291 291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1183.72064258755 -1183.63327723242 0.087365355123 -1184.05810334417 -0.424826111746 -1184.01937785252 0.038725491654 -1184.20825061354 -0.188872761023 -1184.24671697292 -0.038466359384 -1184.24778035121 -0.001063378284 -1184.24823679495 -0.000456443742 -1184.24825774739 -0.000020952441 -1184.24840887159 -0.000151124199 -1184.24841397464 -0.000005103047 -1184.24841090425 0.000003070383 -1184.24841648865 -0.000005584400 -1184.24841662029 -0.000000131634 -1184.24841662715 -0.000000006862 -1184.24841662747 -0.000000000319 -1184.24841662765 -0.000000000177 -1184.24841662765 -0.000000000005 -1184.24841663 18 1.179567253217e+03 -7.368283816222e+03 2.701914698481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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. 6.56075569e-01 -1.33069389e+00 -2.81600392e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005768825 0.022480938 0.066258293 -0.006763719 0.042234768 -0.055601726 -0.001069533 -0.031689502 -0.001827330 -0.024214128 0.059425071 0.031129841 -0.002032472 0.000544579 -0.007515983 0.003735489 0.003017204 -0.000580715 -0.002808784 0.003294079 -0.004241189 -0.000169061 0.011162702 0.003634627 0.007409026 -0.003511134 -0.010016872 -0.008014160 -0.014336135 -0.068217486 -0.002674563 -0.029453947 0.051294997 -0.008295085 0.011499382 0.001439509 0.005706487 -0.010431844 -0.016947739 -0.008921893 0.008404807 -0.002626151 -0.006598968 -0.003529541 -0.005526286 0.015814247 -0.043928179 -0.024448806 -0.005763705 0.001021419 0.010077106 0.000785282 0.001011819 -0.005189526 0.002279815 0.006372155 -0.002103097 -0.001861099 -0.003295198 0.000670899 0.002146791 -0.002658800 0.008938223 0.007374124 -0.001850455 -0.008872308 0.007974140 0.007513370 0.003452125 -0.001200096 -0.010336111 0.006801135 0.009692406 -0.003783479 0.002775099 0.005738421 -0.002111202 0.008197634 0.008400581 -0.003794320 0.009747419 0.000024451 -0.000582503 -0.003557399 0.002604220 -0.005880905 -0.003432571 0.000440026 0.001911175 0.003719002 -0.005009970 0.004753762 0.003498654 0.003530701 -0.003856458 0.001103406 -0.006359290 -0.003795685 0.002891391 0.000161163 -0.008279876 -0.006226156 0.000218129 -0.004818591 0.002660285 0.000566304 0.002490994 0.003816276 -0.006451151 0.004033738 0.005120946 -0.000494772 0.001201434 -0.000131598 -0.001648466 0.002337835 -0.005061211 0.000341567 0.002607849 -0.001973506 -0.004110517 -0.003244432 -0.002650329 0.001089983 -0.001132467 0.004674093 0.003650003 -0.000605586 -0.003388606 0.001711511 0.001706486 0.000592165 -0.000342897 -0.003843105 0.002473614 0.005121404 -0.001866078 0.000956124 0.002750926 -0.001000005 0.003976195 -0.000231692 0.004589974 0.000237533 0.068217486 0.014508257 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1184.26986894753 -1184.26998433009 -0.000115382562 -1184.27003371126 -0.000049381171 -1184.27003734660 -0.000003635340 -1184.27003471242 0.000002634185 -1184.27003902741 -0.000004314991 -1184.27003917368 -0.000000146272 -1184.27003917587 -0.000000002190 -1184.27003917650 -0.000000000629 -1184.27003917678 -0.000000000276 -1184.27003917667 0.000000000109 -1184.27003918 11 1.178456290702e+03 -7.273240977763e+03 2.654942900495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.917651 0.928220 0.933314 0.945786 0.960434 0.972670 0.981806 0.987824 0.996025 1.002515 1.019619 1.022195 1.043950 1.062203 1.066312 1.085624 1.094319 1.103571 1.111299 1.121122 1.128162 1.142973 1.159087 1.182983 1.192220 1.202596 1.237472 1.255624 1.271631 1.305343 1.308500 1.316347 1.354643 1.376175 1.442839 1.457155 1.493217 1.515202 1.547500 1.563662 1.683813 1.696209 1.742144 22.295652 22.305229 22.380295 22.433712 22.476292 22.527949 22.530269 22.546959 22.551739 22.559089 22.613450 22.625629 22.634694 22.655763 22.658058 22.665591 22.667764 22.680267 22.766788 22.775888 31.484489 31.534979 41.444981 41.521411 41.554039 41.578383 29.116162 29.117184 29.117625 29.117453 22.044615 22.044752 15.957829 15.958038 15.956893 15.957574 15.957472 15.955489 15.955695 15.954796 15.955071 15.955945 15.955788 15.956191 15.954567 15.955678 15.956727 15.956176 15.955587 15.956317 15.955185 15.954655 2.511251 2.385897 2.485145 2.857053 2.143402 2.062094 1.481243 1.514637 1.503868 1.519204 1.590152 1.605417 1.655104 1.608199 1.607495 1.606551 1.691909 1.443618 1.651687 1.426481 1.561491 1.610053 1.524165 1.564020 1.365317 1.071754 1.216289 1.130738 1.330473 1.327604 1.522040 1.442879 1.426185 1.550345 1.744505 1.512313 1.392310 1.316507 1.330925 1.308747 1.315337 1.205907 1.488256 1.954832 1.684198 1.773877 1.559039 1.779433 1.168421 1.722296 1.498476 1.144416 1.444830 1.444241 1.232186 1.394377 1.486840 1.374928 2.404652 1.878495 1.320610 2.304984 1.574943 1.343753 1.179611 2.123487 1.875336 2.271855 2.239785 1.420960 1.472760 1.693068 1.505303 1.701854 2.123630 1.569621 1.305737 1.371425 1.380993 1.298508 1.603593 1.315289 1.316997 1.252430 1.432418 1.251536 1.255061 1.418355 1.262787 1.730813 1.278018 1.272249 1.305576 1.334666 1.650708 1.282606 1.584646 1.365306 1.325321 1.377779 1.481109 1.633874 1.493809 1.426894 1.477998 1.443416 1.526052 1.020977 1.313352 1.431068 1.098250 1.497620 1.561522 1.771970 1.703826 1.294137 1.465243 1.364730 1.482951 1.336753 1.396713 1.354130 1.539057 1.351057 1.481828 1.580892 1.817507 1.645499 1.537840 1.722864 1.568409 1.618098 1.715026 1.686500 2.125907 1.743091 1.887273 1.779095 1.821758 1.833878 2.093266 1.817041 1.833290 1.819339 2.006070 1.775518 1.648448 1.895128 1.820910 2.121177 1.746632 1.710164 2.110497 2.067150 2.362768 2.069392 2.107223 2.096357 1.969373 2.322964 1.942840 2.379006 1.981755 2.354975 2.909045 2.385558 2.039819 2.175080 2.893559 2.123011 2.160258 1.908889 2.070247 2.171821 2.378585 2.208513 2.609868 2.314258 2.666615 2.821961 2.085172 2.381036 2.437176 2.194639 2.195612 2.258979 2.205437 2.369508 2.249593 2.650275 2.487802 2.284089 2.664462 2.428386 2.404043 2.627610 2.659211 2.489681 2.680220 2.542902 2.668541 2.626848 2.790624 2.707114 2.818418 2.854235 2.928632 2.913573 2.973723 2.891533 2.890274 2.844441 2.918816 2.943969 2.939223 2.920076 2.860502 2.940484 2.867203 2.906039 2.944793 2.929595 2.965272 2.944093 2.797929 2.703175 2.739822 2.616887 2.672045 2.704801 2.635773 2.647412 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13251 0.85919 0.97099 0.86269 1.14284 1.17306 1.06363 0.41670 0.38165 0.26335 1.13249 0.85924 0.96533 0.87751 1.15517 1.12184 1.10920 0.42491 0.35307 0.31670 1.13238 0.85935 0.95565 0.88985 1.07500 1.19115 1.17437 0.30542 0.43615 0.39798 1.13255 0.85915 0.97860 0.85175 1.21427 1.09131 1.06775 0.42956 0.39453 0.20900 1.15919 0.83105 0.82656 0.72218 1.06630 1.04188 0.99588 0.31229 0.29417 0.12943 1.15920 0.83106 0.82681 0.72580 1.06618 1.02729 1.00930 0.32257 0.22934 0.15444 1.17433 0.81402 0.72656 0.64004 0.84385 0.80497 0.95494 0.06217 0.00895 0.16511 1.17424 0.81421 0.72122 0.65020 0.88013 0.89955 0.89812 0.16205 0.15641 0.11474 1.17422 0.81418 0.72524 0.64248 0.90682 0.90298 0.88408 0.13314 0.14878 0.13923 1.17456 0.81403 0.78661 0.25497 0.79109 0.84852 0.83697 0.14981 0.09851 0.02657 1.17458 0.81412 0.79293 0.25737 0.79975 0.83996 0.82769 0.12064 0.07101 0.04905 1.17426 0.81420 0.72654 0.72231 0.84563 0.83229 0.98008 0.06704 0.12658 0.27541 1.17421 0.81411 0.72066 0.72710 0.90901 0.89472 0.90033 0.19776 0.16882 0.14142 1.17443 0.81401 0.75895 0.37762 0.88973 0.79032 0.89433 -0.13949 0.13483 -0.18107 1.17439 0.81398 0.75234 0.40906 0.83905 0.87811 0.86624 0.01737 -0.08181 -0.07167 1.17472 0.81393 0.81073 0.24642 0.78053 0.73455 0.89561 0.10796 0.15563 0.10273 1.17439 0.81403 0.75268 0.56561 0.92363 0.78210 0.90575 0.07981 0.20463 0.16363 1.17440 0.81406 0.75276 0.55297 0.91077 0.79358 0.90445 0.07377 0.24800 0.19381 1.17439 0.81400 0.75209 0.56180 0.83013 0.89265 0.88760 0.15310 0.20807 0.08551 1.17440 0.81406 0.75214 0.54978 0.84218 0.87347 0.89276 0.24317 0.13399 0.13582 1.17442 0.81413 0.75464 0.52646 0.90904 0.78778 0.90699 -0.00432 0.23805 0.13433 1.17442 0.81416 0.75601 0.51987 0.91561 0.78403 0.90287 0.06824 0.19321 0.09188 1.17442 0.81413 0.75648 0.52413 0.83944 0.87413 0.88874 0.19877 0.07542 0.07923 1.17442 0.81415 0.75626 0.52361 0.83059 0.88870 0.88262 0.12579 0.17289 0.05154 1.17442 0.81418 0.75543 0.53127 0.92706 0.78678 0.88750 0.14632 0.20820 0.01260 1.17442 0.81417 0.75561 0.54184 0.82824 0.86946 0.90332 0.13101 0.06688 0.15570 0.50896 0.22218 0.50768 0.23736 0.50919 0.23836 0.50732 0.23654 0.50431 0.24201 0.48669 0.16861 0.47376 0.17129 0.50583 0.23824 0.51424 0.26031 0.50663 0.24561 0.50513 0.23963 0.51282 0.21756 0.51593 0.25315 0.51288 0.23050 0.51580 0.24603 0.51594 0.26037 0.51602 0.25740 0.51538 0.25436 0.51545 0.25328 0.51592 0.25409 0.51520 0.25164 0.47288 0.14945 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.266614 -0.315467 -0.417306 -0.228453 -0.378919 -0.351980 -0.194932 -0.470868 -0.471150 0.218360 0.252893 -0.564346 -0.648136 0.486331 0.402939 0.177187 -0.366254 -0.418567 -0.359350 -0.411785 -0.241517 -0.220295 -0.224890 -0.220565 -0.243760 -0.240640 0.268859 0.254962 0.252444 0.256142 0.253683 0.344693 0.354942 0.255930 0.225456 0.247760 0.255245 0.269626 0.230925 0.256626 0.238169 0.223691 0.226583 0.230263 0.231267 0.229997 0.233155 0.377664 0.00000 4.12922895e-01 -1.26371405e+00 -4.47049277e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0495 -3.2120 -1.1363 3.5651 -137.7011 -145.9535 -161.9423 7.5064 3.9916 -13.0455 10.8312 2.5788 -13.4100 7.5064 3.9916 -13.0455 -19.8969 -73.2572 -9.1085 -28.4179 -27.7776 15.9952 61.7677 -11.7259 -20.2038 1.4017 -6142.1155 -5243.7033 -2064.9279 -521.3313 254.7284 -770.3697 445.9594 671.7797 604.9309 -2065.5700 -1437.4372 -1068.7596 10.3646 126.1865 -247.0177 0 -1184.2700392 5.38E-9 6.865E-6 8.0527287,1.917261,-9.9699897,5.5808002,2.9676887,-9.6990465 C01 [X(C20H22N2O4)] 0.4129229 -1.263714 -0.4470493 @ -0.000004736 0.000002180 0.000005043 -0.000003226 0.000000322 -0.000000855 -0.000013617 -0.000007612 -0.000003125 0.000001445 0.000005468 0.000000200 0.000003531 -0.000003007 0.000008770 -0.000027456 -0.000006116 -0.000019417 0.000003891 0.000011454 -0.000007757 0.000007370 0.000005619 0.000009557 -0.000016108 -0.000023806 -0.000007302 0.000015949 -0.000014592 0.000003310 -0.000008414 -0.000002515 -0.000009866 0.000013643 0.000022311 0.000004695 0.000003907 0.000000244 0.000007540 -0.000007526 0.000002110 0.000012127 0.000006381 0.000000473 -0.000002848 0.000014673 -0.000006229 0.000005284 -0.000001693 0.000015169 0.000010557 0.000000336 -0.000011088 -0.000013045 0.000000240 0.000001586 -0.000008513 -0.000003816 -0.000003536 0.000005194 0.000006055 -0.000003935 -0.000004089 -0.000003758 0.000000380 -0.000011536 0.000005431 0.000001994 0.000005249 -0.000001186 -0.000000001 0.000001969 0.000001155 -0.000002725 -0.000000315 0.000003757 0.000002572 0.000000994 0.000000912 -0.000002526 0.000002379 0.000004104 0.000000539 0.000001813 0.000000612 0.000000310 -0.000005464 -0.000001519 0.000007551 0.000011394 0.000004108 0.000007474 0.000007903 0.000000031 -0.000000763 0.000002663 -0.000001075 -0.000001129 -0.000000232 -0.000004177 -0.000011872 -0.000007044 -0.000002749 0.000000410 0.000000053 0.000000957 0.000000580 -0.000002340 -0.000002789 0.000002832 0.000002412 -0.000001571 -0.000000478 -0.000005951 -0.000002737 0.000001830 -0.000003094 0.000000495 0.000002018 0.000000395 0.000001350 0.000000593 0.000001280 -0.000000842 0.000001989 -0.000002145 -0.000001183 0.000000966 -0.000004324 0.000001093 0.000002207 -0.000000685 0.000002975 0.000000432 0.000003673 0.000000790 0.000002152 -0.000003333 0.000003060 0.000000539 0.000001634 0.000001925 -0.000002371 0.000007192 332.22499999999974 AuxInfo=1/0/N:26,25,23,24,21,22,19,20,17,18,8,9,13,12,15,14,7,11,16,10,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,20.3,23.1,25.1,26.1/rA:48O1O1OO1NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s6s7;s2s5;s6;s11;s12;s13;s3s4s9;s14;s14;s15;s15;s17;s18;s19;s20;s21s22;s23s24;s7;s8;s8;s9;s9;s5;s6;s12;s12;s13;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000201644 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:26,25,23,24,21,22,19,20,17,18,8,9,13,12,15,14,7,11,16,10,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,20.3,23.1,25.1,26.1/rA:48O1O1OO1NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s6s7;s2s5;s6;s11;s12;s13;s3s4s9;s14;s14;s15;s15;s17;s18;s19;s20;s21s22;s23s24;s7;s8;s8;s9;s9;s5;s6;s12;s12;s13;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31031.inp" -scrdir="/scratch/" chk=000201644-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 000201644 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000178 0.000054 0.076001 0.024975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.131053e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2255.5717233652 304 712 304 94 94 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:26,25,23,24,21,22,19,20,17,18,8,9,13,12,15,14,7,11,16,10,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,20.3,23.1,25.1,26.1/rA:48O1O1OO1NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s6s7;s2s5;s6;s11;s12;s13;s3s4s9;s14;s14;s15;s15;s17;s18;s19;s20;s21s22;s23s24;s7;s8;s8;s9;s9;s5;s6;s12;s12;s13;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.618231 0.000000 6.527706 6.881244 0.000000 5.255539 6.862423 2.321148 0.000000 3.406280 2.320383 5.369004 4.822792 0.000000 2.340691 2.899268 7.342530 6.669327 3.025544 0.000000 2.487664 2.848903 4.952478 4.405044 1.483276 2.454316 0.000000 2.847550 4.275427 3.749648 2.932967 2.483795 3.778924 1.537890 0.000000 4.377838 4.665831 2.408652 2.479632 3.070683 4.968999 2.549713 1.541508 0.000000 1.270093 3.377893 6.262605 5.372957 2.490975 1.377712 1.560813 2.560246 3.928195 0.000000 4.357537 1.278188 6.337614 6.088344 1.376121 3.206403 2.505387 3.749576 4.130095 3.256332 0.000000 2.882052 4.072107 8.707230 7.852050 4.343733 1.477178 3.858460 5.050896 6.355297 2.496149 4.425905 0.000000 5.571964 2.456657 7.088620 6.815876 2.488858 4.537718 3.889227 4.916677 5.116454 4.603752 1.539832 5.562378 0.000000 3.693990 4.398674 9.539873 8.527983 4.660684 2.500885 4.628073 5.856373 7.150039 3.392811 4.560171 1.528196 5.325753 0.000000 5.672604 3.760433 7.114384 6.474452 2.862321 5.197827 4.330247 5.035003 5.293885 4.978140 2.594239 6.126901 1.520629 5.717594 0.000000 5.262917 6.141175 1.404734 1.250010 4.350324 6.284560 3.897072 2.545120 1.516155 5.105046 5.490811 7.592862 6.300368 8.359996 6.209822 0.000000 3.556563 4.895120 9.390647 8.104446 4.552030 3.160714 4.709612 5.725743 7.065511 3.546369 4.674221 2.553144 5.220484 1.420476 5.222682 8.116756 0.000000 5.077728 4.842373 10.677776 9.802103 5.607437 3.538867 5.733207 7.077702 8.270069 4.640621 5.190076 2.564491 5.750770 1.416117 6.286226 9.556468 2.443780 0.000000 5.413457 4.401103 7.949101 6.934966 3.404839 5.131275 4.711604 5.431006 6.018939 4.942505 3.320371 5.771182 2.550918 5.091820 1.421377 6.875911 4.327851 5.672077 0.000000 6.491565 4.775869 6.674535 6.126123 3.584654 6.315310 4.985929 5.331019 5.264933 5.882583 3.574023 7.353421 2.560667 7.043592 1.418841 5.907540 6.471756 7.684409 2.442829 0.000000 4.866149 5.705331 10.395245 9.043714 5.416980 4.458192 5.850972 6.847118 8.109343 4.851685 5.381278 3.854861 5.552484 2.458448 5.359581 9.114191 1.412044 2.821946 4.228003 6.605071 0.000000 6.071220 5.663017 11.574614 10.595408 6.333107 4.737533 6.706073 8.015676 9.181406 5.704445 5.837927 3.866112 6.056153 2.459995 6.402775 10.420461 2.826131 1.414906 5.598543 7.799327 2.445919 0.000000 6.028833 5.747196 8.344461 7.066960 4.422747 6.191119 5.624270 6.053291 6.635656 5.812519 4.605975 6.740525 3.852615 5.997171 2.461949 7.232437 4.977633 6.647901 1.412219 2.821768 4.686818 6.435112 0.000000 7.014932 6.041560 7.140614 6.274955 4.564781 7.205535 5.857911 5.964997 5.960954 6.632563 4.794578 8.139066 3.861744 7.726272 2.463337 6.319013 6.925845 8.433414 2.824571 1.414362 6.910460 8.422990 2.445074 0.000000 5.987208 6.053692 11.447441 10.254656 6.251665 5.114306 6.759443 7.917477 9.111754 5.794804 5.925586 4.373057 5.963617 2.844988 5.966675 10.222587 2.452371 2.449943 4.918627 7.288131 1.416277 1.413380 5.503416 7.697749 0.000000 6.807053 6.454485 7.972430 6.752514 4.921918 7.154174 6.142996 6.302446 6.612257 6.604017 5.220024 7.871622 4.369510 7.273494 2.848966 6.975650 6.279675 7.983229 2.451207 2.449951 6.077769 7.827476 1.415122 1.413596 6.918215 0.000000 3.250187 2.506853 5.014787 4.954409 2.083598 2.604173 1.107647 2.191965 2.730528 2.173181 2.611669 4.063560 4.103247 5.000203 4.865495 4.207456 5.355883 5.949378 5.427032 5.524442 6.523394 7.022332 6.471146 6.555000 7.275608 6.977823 0.000000 2.815974 4.832104 4.076337 2.629344 2.705130 4.184205 2.182870 1.105163 2.187903 2.869597 4.078324 5.305495 5.022888 5.901633 4.810109 2.703278 5.505238 7.185275 5.015489 5.021241 6.515407 7.989285 5.409476 5.415863 7.699024 5.601410 3.103893 0.000000 2.682823 4.940384 4.007189 3.174873 3.418210 3.913836 2.157510 1.103526 2.186813 2.679726 4.613693 5.044441 5.893133 6.049299 6.068188 2.893253 6.012392 7.319260 6.361211 6.420719 7.242887 8.363271 6.958866 7.014536 8.332889 7.268617 2.593612 1.755473 0.000000 4.827805 4.703371 2.487268 3.274801 3.610502 5.121935 2.896117 2.205654 1.104621 4.250780 4.447325 6.532161 5.555368 7.481229 5.986082 2.142934 7.593415 8.531447 6.797151 6.028038 8.711005 9.543243 7.543511 6.859494 9.626554 7.574791 2.643403 3.110020 2.508083 0.000000 4.854874 4.252544 2.799789 3.030298 2.679953 5.135956 2.724492 2.190729 1.109792 4.238545 3.564883 6.563479 4.313775 7.179784 4.478971 2.123853 7.054311 8.200941 5.380160 4.328878 7.967868 9.002156 6.035027 5.120772 8.898825 5.924274 2.898258 2.629486 3.101884 1.767894 0.000000 3.642037 3.223084 5.323489 4.474738 1.024799 3.747687 2.166194 2.653357 3.207323 3.028167 2.074385 4.929012 2.620730 5.056520 2.407718 4.213744 4.654826 6.055131 2.847659 2.936776 5.366899 6.621467 3.637654 3.709825 6.319256 4.011432 2.977755 2.463633 3.671131 3.993102 2.731513 0.000000 3.233616 1.980739 7.324046 6.922882 2.807244 1.033848 2.522354 4.019564 4.955347 2.068330 2.587364 2.181947 3.936339 2.939210 4.854548 6.383984 3.701465 3.659936 4.999127 5.993722 4.836243 4.807986 6.208939 7.037139 5.305444 7.132992 2.367117 4.548107 4.319182 5.008112 4.955026 3.682932 0.000000 2.452032 4.933147 8.701514 7.663880 4.801976 2.079470 4.097999 5.017979 6.439578 2.565004 5.154067 1.104768 6.331969 2.175432 6.732432 7.534470 2.800983 3.339407 6.292788 7.874777 4.157789 4.541636 7.100927 8.536893 4.871725 8.192428 4.428707 5.182005 4.821140 6.657023 6.801834 5.279572 3.013212 0.000000 3.792910 4.346345 9.297914 8.641896 5.073144 2.106612 4.526488 5.772612 6.976729 3.303575 4.971628 1.104905 6.137273 2.174772 6.891316 8.278124 3.460224 2.656981 6.634290 8.144498 4.629414 4.067483 7.689647 9.027687 4.875454 8.828542 4.481178 6.171593 5.693720 6.997230 7.198712 5.778463 2.486389 1.792628 0.000000 6.384031 2.820343 6.932998 6.993622 3.083124 5.313845 4.405065 5.314360 5.196954 5.355648 2.136383 6.437921 1.106708 6.318450 2.176171 6.345660 6.300062 6.687250 3.453364 2.676669 6.648652 7.018853 4.626517 4.081860 7.001117 4.880936 4.429064 5.528712 6.317195 5.522310 4.267948 3.259915 4.606592 7.225612 6.923816 0.000000 5.988353 2.600455 8.134937 7.837192 3.274846 4.642737 4.558431 5.755847 6.086914 4.998954 2.121112 5.447630 1.104630 5.009109 2.179196 7.330161 5.015281 5.174240 2.780563 3.371446 5.186971 5.342827 4.147444 4.567541 5.349435 4.880506 4.703182 5.879376 6.658795 6.461387 5.345447 3.502251 3.975736 6.330134 5.922763 1.768949 0.000000 2.746333 5.018063 8.649319 7.209894 4.191790 3.074681 4.204191 4.991536 6.399370 3.022389 4.635239 2.741550 5.293163 2.176567 5.136959 7.327348 1.096573 3.434712 4.272565 6.244782 2.182670 3.922641 4.770159 6.597654 3.448220 5.951762 5.001601 4.652875 5.229622 7.003897 6.482562 4.177266 3.789553 2.671152 3.801520 6.357440 5.315313 0.000000 5.561440 4.921095 10.985084 10.294668 6.047772 3.739341 6.054988 7.461488 8.587796 5.007980 5.518996 2.769784 6.184135 2.177885 6.929212 9.943642 3.439075 1.097360 6.483173 8.327673 3.919302 2.178896 7.558996 9.193057 3.442351 8.857329 6.077401 7.715425 7.638134 8.712981 8.546769 6.636032 3.717922 3.617667 2.405482 7.015641 5.569261 4.341214 0.000000 5.090238 4.131727 8.503468 7.472317 3.513629 4.553629 4.674015 5.611381 6.392573 4.601503 3.274629 4.984819 2.752518 4.138662 2.183352 7.382375 3.417379 4.621619 1.097527 3.439201 3.249477 4.501217 2.176275 3.922084 3.854880 3.443309 5.345009 5.279729 6.436724 7.088847 5.862396 3.201071 4.451312 5.568315 5.813588 3.798630 2.638369 3.569876 5.464216 0.000000 6.986730 4.816585 6.261749 6.091982 3.822115 6.700212 5.159915 5.443541 5.077399 6.271625 3.720843 7.864064 2.767135 7.700960 2.179304 5.704239 7.273888 8.318732 3.438364 1.097216 7.509981 8.528264 3.918949 2.177894 8.144474 3.441939 5.523491 5.295193 6.546596 5.723219 4.030508 3.345306 6.268823 8.422944 8.576374 2.437718 3.662260 7.049567 8.859047 4.347835 0.000000 5.209600 6.363561 10.495683 8.977732 5.737347 5.200498 6.254458 7.069859 8.314183 5.350553 5.844410 4.728231 5.865890 3.449660 5.383085 9.178517 2.176110 3.918339 4.090815 6.489017 1.096481 3.440078 4.211758 6.568387 2.181372 5.564714 7.049955 6.574596 7.506317 9.026347 8.151112 5.490144 5.622745 4.890685 5.593650 6.963170 5.603961 2.512239 5.015693 3.279452 7.478223 0.000000 7.108437 6.285417 12.490783 11.602810 7.206087 5.617169 7.622152 8.985653 10.095552 6.675691 6.567199 4.742379 6.681979 3.450026 7.116481 11.377202 3.922015 2.179338 6.369135 8.515481 3.440686 1.095893 7.225108 9.176333 2.179302 8.607326 7.848132 9.006886 9.344970 10.407361 9.872531 7.533479 5.572151 5.463872 4.752225 7.569401 5.846289 5.018508 2.506150 5.283345 9.206159 4.347919 0.000000 6.195019 6.422941 9.148072 7.686758 5.142497 6.479629 6.208180 6.643006 7.393603 6.143323 5.362777 6.806741 4.725208 5.909009 3.451578 7.961359 4.732370 6.531584 2.175351 3.917447 4.220747 6.172839 1.095688 3.439053 5.066413 2.180281 7.110362 5.927621 7.450929 8.317708 6.898176 4.394214 6.619990 7.083848 7.782988 5.585848 4.870769 4.551810 7.524808 2.500755 5.014624 3.541921 6.966942 0.000000 7.826117 6.885558 7.109882 6.349071 5.358248 8.132622 6.580904 6.499633 6.289418 7.475444 5.648233 9.128058 4.737413 8.780452 3.452636 6.432953 7.976333 9.514399 3.920203 2.178166 7.978684 9.518560 3.439655 1.095644 8.784160 2.179509 7.245214 5.938443 7.543393 7.188026 5.426924 4.500102 7.957267 9.492098 10.016608 4.770487 5.497344 7.593023 10.260333 5.017719 2.504075 7.596822 10.267395 4.346973 0.000000 6.980127 6.903777 12.281297 11.045479 7.079576 6.176697 7.705971 8.829819 9.983345 6.812598 6.706789 5.468957 6.534451 3.940888 6.409524 11.053980 3.445670 3.443882 5.279751 7.670381 2.183909 2.180498 5.696503 7.965737 1.095905 7.090670 8.248615 8.545951 9.296541 10.543449 9.705517 7.058090 6.324436 5.946920 5.951626 7.542342 5.859403 4.354852 4.348051 4.281430 8.568223 2.515269 2.512397 5.142877 9.031059 0.000000 7.490635 7.521040 8.536420 7.165443 5.892020 8.049909 7.026020 7.041068 7.354472 7.428489 6.281896 8.699446 5.465007 8.062268 3.944469 7.541538 6.959404 8.795759 3.444249 3.443494 6.664805 8.566508 2.182390 2.180544 7.542936 1.095504 7.914415 6.234890 7.957456 8.366177 6.723640 4.937170 8.106034 8.934367 9.694301 5.956860 5.955849 6.574442 9.720016 4.347771 4.347161 6.004362 9.349774 2.514197 2.512907 7.624406 0.000000 7.174719 7.818302 0.996178 2.392579 6.188508 8.181247 5.793333 4.484256 3.275104 7.035304 7.210423 9.508129 7.889834 10.317698 7.781674 1.969878 10.084137 11.496500 8.566050 7.230098 11.060278 12.365075 8.826147 7.535889 12.166562 8.344377 5.940653 4.641270 4.672109 3.451126 3.654661 6.034054 8.221742 9.435213 10.139184 7.742209 8.956724 9.285499 11.846594 9.176133 6.835563 11.086791 13.305888 9.601068 7.393001 12.977069 8.800683 0.000000 C20H22N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:26,25,23,24,21,22,19,20,17,18,8,9,13,12,15,14,7,11,16,10,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,20.3,23.1,25.1,26.1/rA:48O1O1OO1NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s6s7;s2s5;s6;s11;s12;s13;s3s4s9;s14;s14;s15;s15;s17;s18;s19;s20;s21s22;s23s24;s7;s8;s8;s9;s9;s5;s6;s12;s12;s13;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2399687 0.1326533 0.1024064 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= 20100 NPrTT= 102990 LenC2= 17080 LenP2D= 52174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.01D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 291 291 291 291 291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1183.74428171404 -1183.52552785222 0.218753861818 -1184.05920531471 -0.533677462492 -1183.95984110556 0.099364209147 -1184.20992025976 -0.250079154193 -1184.26713322283 -0.057212963072 -1184.26943738156 -0.002304158729 -1184.27002127362 -0.000583892058 -1184.27006103053 -0.000039756917 -1184.27006646936 -0.000005438830 -1184.26994345139 0.000123017970 -1184.26994910642 -0.000005655030 -1184.26994577521 0.000003331215 -1184.26995014317 -0.000004367964 -1184.26995034448 -0.000000201311 -1184.26995034661 -0.000000002131 -1184.26995034685 -0.000000000236 -1184.26995034689 -0.000000000039 -1184.26995034689 0.000000000001 -1184.26995035 19 1.178456807655e+03 -7.273241504293e+03 2.654943022926e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 402653184 MDV= 402462499 LenX= 402462499 LenY= 402369642 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652396 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= 730000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 3.74D+02 5.14D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.75D+02 2.81D+00. 144 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 4.25D-01 5.24D-02. 144 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 2.38D-04 8.49D-04. 103 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 2.84D-08 1.58D-05. 7 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 2.75D-12 1.66D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 1.81D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 689 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.215 -2.138 215.787 14.455 -29.774 206.561 430.679 -7.543 366.589 46.523 -87.017 467.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9856.600S Fri Nov 3 20:15:26 2017 -18.81591 -18.77306 -18.74870 -18.73360 -14.04458 -14.01922 -10.04456 -10.01689 -9.99811 -9.95984 -9.93551 -9.93295 -9.92619 -9.92427 -9.92114 -9.92061 -9.91990 -9.91940 -9.91800 -9.91695 -9.91152 -9.90957 -9.90932 -9.90906 -9.90846 -9.90425 -1.02180 -0.96255 -0.94419 -0.94184 -0.86233 -0.84051 -0.79346 -0.77744 -0.74584 -0.72288 -0.70212 -0.68802 -0.67984 -0.67590 -0.64870 -0.63153 -0.59021 -0.56009 -0.55791 -0.54895 -0.54395 -0.53734 -0.53404 -0.52136 -0.48485 -0.47894 -0.46856 -0.46199 -0.44209 -0.43568 -0.43202 -0.42815 -0.42265 -0.41472 -0.41157 -0.40915 -0.40412 -0.38995 -0.38529 -0.38384 -0.37987 -0.37529 -0.36975 -0.36296 -0.35726 -0.35373 -0.34320 -0.34057 -0.33583 -0.32806 -0.32752 -0.32190 -0.31902 -0.31597 -0.31319 -0.30939 -0.30653 -0.29868 -0.28189 -0.24681 -0.24297 -0.23945 -0.23859 -0.23032 -0.22876 -0.21634 -0.21138 -0.20030 -0.05734 -0.05533 -0.05392 -0.04619 -0.04121 -0.03919 -0.02283 0.03351 0.05902 0.07178 0.07849 0.08228 0.08620 0.09129 0.09331 0.09867 0.10938 0.11474 0.11732 0.12381 0.12507 0.12631 0.12988 0.13057 0.13375 0.14046 0.14396 0.14680 0.15340 0.15420 0.15761 0.16227 0.16317 0.16565 0.17278 0.17860 0.18091 0.18619 0.20019 0.20886 0.21695 0.21997 0.22789 0.23226 0.23536 0.24073 0.24420 0.25187 0.25737 0.25886 0.26527 0.27201 0.27658 0.28021 0.28299 0.28785 0.28922 0.29963 0.30180 0.30973 0.31704 0.32005 0.32463 0.33109 0.33582 0.33801 0.34302 0.35083 0.35393 0.35828 0.35971 0.36316 0.36677 0.36989 0.37313 0.37653 0.38824 0.39045 0.39614 0.39698 0.39923 0.40233 0.40682 0.40844 0.42028 0.42205 0.42904 0.43377 0.43586 0.44411 0.45350 0.46492 0.46913 0.47712 0.47985 0.48116 0.49197 0.49750 0.50016 0.50465 0.51510 0.52015 0.52550 0.53774 0.55023 0.55527 0.57027 0.59515 0.60333 0.60424 0.60998 0.61793 0.62064 0.63074 0.64131 0.64593 0.65160 0.66753 0.67546 0.67983 0.69145 0.70430 0.71569 0.72290 0.73990 0.75222 0.76123 0.77740 0.78396 0.79325 0.80829 0.81211 0.83643 0.84402 0.84993 0.86966 0.88140 0.88709 0.89460 0.90357 0.91035 0.91766 0.92823 0.93332 0.94579 0.96043 0.97268 0.98180 0.98782 0.99602 1.00252 1.01961 1.02219 1.04394 1.06219 1.06631 1.08561 1.09433 1.10357 1.11130 1.12110 1.12815 1.14298 1.15909 1.18299 1.19223 1.20259 1.23748 1.25564 1.27164 1.30537 1.30853 1.31635 1.35465 1.37616 1.44285 1.45718 1.49322 1.51521 1.54751 1.56368 1.68380 1.69619 1.74214 22.29566 22.30524 22.38029 22.43372 22.47630 22.52795 22.53027 22.54696 22.55174 22.55909 22.61345 22.62563 22.63469 22.65577 22.65806 22.66560 22.66777 22.68027 22.76679 22.77590 31.48450 31.53499 41.44498 41.52141 41.55404 41.57839 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.266632 -0.315461 -0.417313 -0.228443 -0.379094 -0.352032 -0.194913 -0.470814 -0.471170 0.218424 0.253126 -0.564402 -0.648186 0.486294 0.403126 0.177202 -0.366106 -0.418675 -0.359362 -0.411673 -0.241539 -0.220232 -0.224952 -0.220638 -0.243771 -0.240635 0.268826 0.254953 0.252442 0.256135 0.253658 0.344662 0.354953 0.255945 0.225475 0.247743 0.255209 0.269570 0.230963 0.256587 0.238136 0.223698 0.226556 0.230288 0.231274 0.229987 0.233148 0.377666 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N C C C C C C C C C C C C C C C C C C C C -0.266632 -0.315461 -0.039646 -0.228443 -0.034432 0.002921 0.073913 0.036580 0.038623 0.218424 0.253126 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.9412 7.6490 11.5584 17.1466 22.0283 25.1457 37.2852 47.7574 64.6340 67.6006 76.8168 94.1769 110.5022 158.1776 170.5736 191.1058 214.6436 236.6113 265.1297 270.1278 305.8919 314.9655 328.3885 369.2552 399.8576 402.4427 402.5040 425.1951 468.0289 474.8984 513.2788 520.4114 559.4102 582.2661 591.5474 608.9495 614.7651 616.7671 619.5220 638.0860 652.5576 670.2880 706.3566 707.6837 741.2501 757.7250 761.8624 770.3567 800.5544 818.7953 827.5839 846.5622 857.1194 860.4295 903.2566 908.1401 918.8641 925.2772 930.2561 964.6083 980.8667 982.8080 988.9919 989.6395 995.6880 1000.5501 1002.4283 1018.6957 1025.1875 1026.8521 1042.7549 1077.8521 1083.3892 1087.2600 1094.1674 1120.7258 1171.6192 1171.9748 1173.1826 1177.6668 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