Gaussian 09 GINC-KIMIK2064 CBGUSER 000268229 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.1714999999998 0 1 AuxInfo=1/0/N:16,10,21,19,20,17,18,11,8,9,12,14,13,15,7,5,6,1,3,2,4/E:(4,5)(6,7)(9,10)(11,12,13,14)(16,17)(18,19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:35O1O1O1O1NNCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s1s5s8;s2s5s9;s3s6s8;s4s6s9;s10;s11;s11;s17;s18;s19s20;s8;s9;s10;s10;s5;s6;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15563.inp" -scrdir="/scratch/" chk=000268229.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268229 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 16 16 16 16 14 14 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 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 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 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 16 16 16 17 17 18 18 19 19 20 20 21 12 13 14 15 12 13 26 14 15 27 8 9 10 11 12 14 22 13 15 23 16 24 25 17 18 28 29 30 19 31 20 32 21 33 21 34 35 1.2063 1.2054 1.2058 1.2062 1.4228 1.424 1.034 1.4249 1.4235 1.0337 1.5546 1.5606 1.5496 1.5276 1.5273 1.5237 1.1293 1.5271 1.5243 1.1283 1.524 1.1079 1.1114 1.4021 1.4049 1.0966 1.0982 1.0985 1.3986 1.0907 1.3965 1.0906 1.397 1.0903 1.3985 1.0901 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 14 14 15 8 8 8 9 9 10 7 7 7 12 12 14 7 7 7 13 13 15 7 7 7 16 16 24 7 7 17 1 1 5 2 2 5 3 3 6 4 4 6 10 10 10 28 28 29 11 11 19 11 11 20 17 17 21 18 18 21 19 19 20 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 26 26 15 27 27 9 10 11 10 11 11 12 14 22 14 22 22 13 15 23 15 23 23 16 24 25 24 25 25 17 18 18 5 8 8 5 9 9 6 8 8 6 9 9 28 29 30 29 30 30 19 31 31 20 32 32 21 33 33 21 34 34 20 35 35 125.463 117.0945 117.093 125.2553 117.2863 117.2674 104.459 111.699 112.2012 110.0841 110.2657 108.1149 111.5582 112.186 109.4746 109.1513 107.3421 106.908 111.0836 112.661 109.7726 108.9726 107.1496 106.972 113.548 111.0217 108.6316 109.0525 109.1041 105.1263 121.5457 119.4863 118.9235 119.5864 124.4584 115.955 119.637 124.6998 115.6624 119.3605 124.8067 115.8327 119.3768 124.5958 116.0258 112.421 112.0186 110.6987 107.8359 106.7422 106.8169 120.4429 120.9707 118.5863 120.546 120.4827 118.9711 120.3123 119.6423 120.0453 120.1999 119.7943 120.0057 119.5662 120.2521 120.1817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 26 26 12 12 26 26 15 15 27 27 14 14 27 27 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 9 9 10 10 7 7 14 14 22 22 7 7 12 12 22 22 7 7 15 15 23 23 7 7 13 13 23 23 7 7 7 24 24 24 25 25 25 7 7 18 18 7 7 17 17 11 11 31 31 11 11 32 32 17 17 33 33 18 18 34 34 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 1 8 1 8 2 9 2 9 3 8 3 8 4 9 4 9 12 14 22 12 14 22 12 14 22 13 15 23 13 15 23 13 15 23 16 24 25 16 24 25 16 24 25 17 18 17 18 17 18 1 5 1 5 1 5 3 6 3 6 3 6 2 5 2 5 2 5 4 6 4 6 4 6 28 29 30 28 29 30 28 29 30 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 35 -173.3256 6.5078 -0.3372 179.4962 172.6596 -7.6547 -0.3289 179.3567 172.2282 -7.6819 -2.5956 177.4942 -173.2158 6.3365 1.6089 -178.8388 61.7809 -61.0432 -179.5562 -179.2535 57.9224 -60.5907 -57.6637 179.5122 60.9991 -62.8232 59.7623 178.8554 177.1221 -60.2924 58.8007 57.9191 -179.4953 -60.4023 58.6117 -64.6838 -179.8079 174.1824 50.8869 -64.2372 -65.3103 171.3942 56.27 -24.3037 158.147 -140.2907 42.1601 99.3156 -78.2337 144.7538 -35.0705 -90.7041 89.4716 24.8259 -154.9984 -143.1405 36.7641 92.6861 -87.4093 -23.1222 156.7824 -143.2284 37.1039 92.078 -87.5897 -23.3341 156.9982 145.4817 -34.0443 -90.7556 89.7184 24.7709 -154.7551 -65.7587 55.8601 174.965 58.6084 -179.7729 -60.6679 172.925 -65.4562 53.6487 -178.6246 1.3027 -1.0619 178.8654 178.6815 -1.4706 1.0677 -179.0844 0.4086 -179.4921 -179.5204 0.5789 -0.4178 179.4807 179.7321 -0.3695 0.2565 -179.748 -179.8432 0.1523 -0.2516 179.753 179.8502 -0.1452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 11033 LenP2D= 36832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.68D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00339 0.00449 0.00695 0.00786 0.00879 0.00914 0.01020 0.01372 0.01393 0.01401 0.01878 0.01993 0.02091 0.02100 0.02111 0.02119 0.02124 0.02126 0.02148 0.02562 0.02865 0.03302 0.03899 0.03988 0.04573 0.04778 0.04936 0.05403 0.05685 0.05767 0.05933 0.06236 0.07082 0.08372 0.08709 0.09155 0.10974 0.12483 0.15797 0.15849 0.15872 0.15930 0.16000 0.16000 0.16001 0.16005 0.16044 0.16169 0.16849 0.18229 0.19307 0.21912 0.21989 0.22158 0.22806 0.23433 0.23959 0.24496 0.24962 0.24996 0.25072 0.26013 0.27455 0.28710 0.28985 0.29471 0.29663 0.29960 0.30498 0.30666 0.31259 0.31984 0.32514 0.32931 0.33836 0.33916 0.34094 0.34780 0.34796 0.34901 0.34919 0.35062 0.36197 0.37237 0.41291 0.41380 0.41662 0.41962 0.42191 0.42415 0.44899 0.45822 0.45863 0.46570 0.76028 1.01275 1.01868 1.02084 RFO step: Lambda=-3.19959790D-07. 1 2 3 0.00174171 0.00000191 0.00000000 0.00000120 0.00000011 0.00000011 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 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 2.36923 2.36680 2.36917 2.36923 2.66520 2.66847 1.94269 2.66681 2.66758 1.94295 2.95131 2.96515 2.96502 2.92576 2.91717 2.90821 2.07809 2.91186 2.90914 2.07911 2.91630 2.09307 2.09191 2.68111 2.68432 2.08835 2.08611 2.08695 2.67105 2.06823 2.66560 2.07130 2.66749 2.06999 2.67146 2.07000 2.06971 2.22202 2.02749 2.02854 2.21232 2.03201 2.03164 1.82336 1.94904 1.95446 1.91272 1.92803 1.89554 1.94781 1.95683 1.97271 1.88514 1.85360 1.84069 1.94148 1.96206 1.96605 1.89166 1.85391 1.84225 2.00603 1.91904 1.87146 1.90229 1.90528 1.85350 2.13931 2.08259 2.05955 2.11347 2.15563 2.01401 2.11415 2.16194 2.00696 2.11126 2.15739 2.01435 2.11069 2.15709 2.01529 1.95627 1.94712 1.91657 1.89047 1.86869 1.88153 2.11093 2.11181 2.06045 2.11509 2.10200 2.06610 2.10159 2.08474 2.09685 2.09821 2.08824 2.09673 2.08095 2.10134 2.10089 -3.05638 0.09830 -0.02832 3.12636 3.03773 -0.12047 0.00972 3.13471 2.99922 -0.16194 -0.00818 3.11385 -3.01061 0.14662 -0.00319 -3.12915 1.06403 -1.05349 -3.13120 3.12998 1.01246 -1.06524 -1.02303 -3.14054 1.06493 -1.08617 1.03895 3.11769 3.10646 -1.05161 1.02714 1.01861 -3.13946 -1.06072 1.04410 -1.10982 -3.11767 3.05589 0.90197 -1.10588 -1.11962 3.00964 1.00179 -0.33510 2.87108 -2.35961 0.84658 1.82538 -1.25161 2.55754 -0.59749 -1.56702 1.56114 0.40055 -2.75448 -2.51793 0.64381 1.61209 -1.50936 -0.36410 2.79763 -2.52133 0.63738 1.59629 -1.52819 -0.37617 2.78253 2.54615 -0.61154 -1.58382 1.54168 0.39638 -2.76131 -1.14348 0.98004 3.06500 1.01934 -3.14033 -1.05537 3.03679 -1.12288 0.96208 -3.08818 0.05577 -0.01037 3.13357 3.09057 -0.05159 0.01062 -3.13153 0.00435 -3.13632 -3.13952 0.00299 -0.00482 3.13377 3.13732 -0.00727 0.00173 -3.13891 -3.14078 0.00176 -0.00151 3.13914 -3.14008 0.00056 0.00010 0.00010 0.00007 0.00008 -0.00006 -0.00006 0.00001 -0.00003 -0.00003 0.00002 -0.00001 0.00002 0.00004 0.00002 0.00001 0.00004 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00003 0.00003 0.00003 -0.00005 0.00004 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 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-0.00006 0.00003 0.00002 0.00000 -0.00003 0.00005 -0.00019 0.00013 0.00000 0.00001 0.00000 -0.00004 0.00011 -0.00007 0.00001 0.00001 -0.00002 -0.00132 -0.00063 -0.00064 0.00005 0.00127 0.00029 0.00058 -0.00039 -0.00101 -0.00082 0.00030 0.00049 0.00153 0.00088 0.00022 -0.00044 -0.00065 -0.00059 -0.00049 -0.00096 -0.00090 -0.00081 -0.00047 -0.00041 -0.00032 0.00040 0.00062 0.00050 0.00078 0.00100 0.00089 0.00052 0.00073 0.00062 0.00118 0.00111 0.00116 0.00085 0.00078 0.00083 0.00077 0.00070 0.00075 0.00400 0.00337 0.00411 0.00348 0.00414 0.00351 0.00134 0.00063 0.00123 0.00052 0.00108 0.00037 0.00079 0.00060 0.00054 0.00035 0.00079 0.00059 -0.00105 -0.00005 -0.00099 0.00002 -0.00107 -0.00006 -0.00133 -0.00066 -0.00113 -0.00046 -0.00121 -0.00054 0.00007 0.00008 0.00010 0.00012 0.00014 0.00015 -0.00003 -0.00002 0.00000 -0.00072 -0.00068 -0.00011 -0.00007 0.00064 0.00088 0.00002 0.00026 0.00012 0.00016 0.00008 0.00012 0.00005 0.00006 -0.00018 -0.00017 -0.00004 0.00023 -0.00008 0.00019 -0.00004 -0.00032 -0.00005 -0.00033 0.00006 0.00004 -0.00001 0.00000 -0.00016 -0.00011 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00011 0.00003 0.00005 0.00009 0.00004 -0.00004 0.00002 0.00002 -0.00005 0.00004 -0.00001 -0.00002 -0.00006 0.00007 0.00001 0.00001 0.00002 0.00005 0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00005 0.00001 0.00001 -0.00007 0.00008 0.00002 0.00003 -0.00005 -0.00006 -0.00006 -0.00006 -0.00004 0.00003 -0.00007 0.00018 0.00012 -0.00006 0.00012 -0.00009 -0.00010 0.00000 -0.00002 -0.00003 0.00007 0.00005 -0.00010 0.00003 0.00002 0.00003 0.00006 0.00000 -0.00008 -0.00003 0.00013 -0.00008 -0.00003 -0.00004 -0.00005 0.00005 -0.00006 -0.00002 0.00002 -0.00006 0.00011 -0.00005 -0.00009 0.00011 0.00000 -0.00001 -0.00006 0.00001 0.00003 -0.00001 0.00005 0.00001 -0.00002 0.00000 0.00003 -0.00008 0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00006 -0.00004 0.00000 0.00001 -0.00001 -0.00159 0.00093 -0.00132 0.00120 0.00189 -0.00121 0.00162 -0.00149 -0.00072 -0.00015 0.00004 0.00061 0.00155 0.00002 0.00079 -0.00074 -0.00027 -0.00020 -0.00024 -0.00030 -0.00023 -0.00027 -0.00014 -0.00006 -0.00010 0.00003 0.00006 0.00012 0.00011 0.00015 0.00021 -0.00009 -0.00006 0.00000 0.00061 0.00057 0.00056 0.00051 0.00048 0.00047 0.00056 0.00053 0.00052 0.00283 0.00246 0.00298 0.00261 0.00286 0.00249 0.00239 -0.00019 0.00233 -0.00025 0.00225 -0.00034 0.00083 0.00025 0.00079 0.00020 0.00094 0.00036 -0.00249 0.00071 -0.00248 0.00072 -0.00248 0.00072 -0.00154 0.00004 -0.00155 0.00003 -0.00162 -0.00005 0.00000 -0.00001 0.00002 0.00006 0.00005 0.00007 -0.00003 -0.00004 -0.00001 -0.00036 -0.00022 0.00001 0.00014 0.00031 0.00039 -0.00005 0.00003 0.00006 0.00006 -0.00007 -0.00007 0.00003 0.00005 -0.00005 -0.00003 -0.00009 0.00009 -0.00008 0.00009 0.00004 -0.00013 0.00002 -0.00015 2.36929 2.36683 2.36916 2.36922 2.66505 2.66835 1.94269 2.66678 2.66757 1.94296 2.95130 2.96526 2.96505 2.92581 2.91726 2.90825 2.07805 2.91188 2.90917 2.07906 2.91634 2.09306 2.09189 2.68105 2.68439 2.08836 2.08612 2.08697 2.67110 2.06824 2.66555 2.07132 2.66746 2.06999 2.67151 2.07001 2.06972 2.22195 2.02757 2.02856 2.21235 2.03196 2.03158 1.82329 1.94898 1.95443 1.91275 1.92796 1.89572 1.94793 1.95677 1.97283 1.88505 1.85349 1.84069 1.94146 1.96203 1.96612 1.89171 1.85381 1.84227 2.00605 1.91907 1.87153 1.90228 1.90520 1.85347 2.13944 2.08251 2.05952 2.11343 2.15558 2.01406 2.11410 2.16192 2.00699 2.11120 2.15751 2.01431 2.11060 2.15720 2.01529 1.95626 1.94706 1.91658 1.89050 1.86868 1.88158 2.11094 2.11179 2.06045 2.11512 2.10192 2.06615 2.10159 2.08474 2.09686 2.09819 2.08829 2.09670 2.08096 2.10135 2.10088 -3.05797 0.09922 -0.02964 3.12756 3.03962 -0.12168 0.01134 3.13323 2.99850 -0.16209 -0.00814 3.11446 -3.00906 0.14663 -0.00240 -3.12989 1.06375 -1.05369 -3.13144 3.12968 1.01224 -1.06551 -1.02316 -3.14060 1.06483 -1.08614 1.03900 3.11781 3.10658 -1.05146 1.02735 1.01852 -3.13952 -1.06071 1.04471 -1.10925 -3.11712 3.05641 0.90245 -1.10542 -1.11906 3.01017 1.00230 -0.33227 2.87355 -2.35663 0.84918 1.82825 -1.24912 2.55994 -0.59768 -1.56468 1.56089 0.40280 -2.75482 -2.51709 0.64406 1.61288 -1.50915 -0.36316 2.79799 -2.52382 0.63809 1.59381 -1.52747 -0.37866 2.78325 2.54461 -0.61151 -1.58536 1.54170 0.39476 -2.76136 -1.14347 0.98004 3.06502 1.01939 -3.14028 -1.05530 3.03676 -1.12292 0.96206 -3.08854 0.05554 -0.01037 3.13372 3.09088 -0.05120 0.01057 -3.13150 0.00442 -3.13626 -3.13959 0.00292 -0.00479 3.13382 3.13727 -0.00730 0.00165 -3.13883 -3.14087 0.00185 -0.00146 3.13901 -3.14006 0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000022 0.007781 0.001742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.280669e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 16 16 16 17 17 18 18 19 19 20 20 21 12 13 14 15 12 13 26 14 15 27 8 9 10 11 12 14 22 13 15 23 16 24 25 17 18 28 29 30 19 31 20 32 21 33 21 34 35 1.2537 1.2525 1.2537 1.2537 1.4104 1.4121 1.028 1.4112 1.4116 1.0282 1.5618 1.5691 1.569 1.5482 1.5437 1.539 1.0997 1.5409 1.5395 1.1002 1.5432 1.1076 1.107 1.4188 1.4205 1.1051 1.1039 1.1044 1.4135 1.0945 1.4106 1.0961 1.4116 1.0954 1.4137 1.0954 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 13 14 14 15 8 8 8 9 9 10 7 7 7 12 12 14 7 7 7 13 13 15 7 7 7 16 16 24 7 7 17 1 1 5 2 2 5 3 3 6 4 4 6 10 10 10 28 28 29 11 11 19 11 11 20 17 17 21 18 18 21 19 19 20 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 26 26 15 27 27 9 10 11 10 11 11 12 14 22 14 22 22 13 15 23 15 23 23 16 24 25 24 25 25 17 18 18 5 8 8 5 9 9 6 8 8 6 9 9 28 29 30 29 30 30 19 31 31 20 32 32 21 33 33 21 34 34 20 35 35 127.3124 116.1669 116.2268 126.7565 116.4258 116.4044 104.4707 111.6718 111.9826 109.5905 110.4678 108.6063 111.6013 112.1181 113.0282 108.0105 106.2033 105.4636 111.2388 112.4179 112.6461 108.384 106.2214 105.5529 114.9369 109.9528 107.227 108.9931 109.1647 106.1979 122.5735 119.3236 118.0034 121.0928 123.5083 115.3944 121.1322 123.87 114.9905 120.9665 123.6095 115.4138 120.9338 123.592 115.4677 112.0859 111.562 109.8114 108.3161 107.0681 107.8037 120.9474 120.9976 118.0549 121.1856 120.4358 118.3786 120.4122 119.447 120.1409 120.2187 119.6471 120.134 119.2299 120.3979 120.3722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 26 26 12 12 26 26 15 15 27 27 14 14 27 27 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 9 9 10 10 7 7 14 14 22 22 7 7 12 12 22 22 7 7 15 15 23 23 7 7 13 13 23 23 7 7 7 24 24 24 25 25 25 7 7 18 18 7 7 17 17 11 11 31 31 11 11 32 32 17 17 33 33 18 18 34 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 1 8 1 8 2 9 2 9 3 8 3 8 4 9 4 9 12 14 22 12 14 22 12 14 22 13 15 23 13 15 23 13 15 23 16 24 25 16 24 25 16 24 25 17 18 17 18 17 18 1 5 1 5 1 5 3 6 3 6 3 6 2 5 2 5 2 5 4 6 4 6 4 6 28 29 30 28 29 30 28 29 30 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 -175.1177 5.632 -1.6225 179.1272 174.0488 -6.9023 0.557 179.6059 171.8425 -9.2785 -0.4686 178.4104 -172.4953 8.4005 -0.1827 -179.287 60.9642 -60.3606 -179.4046 179.3348 58.01 -61.034 -58.615 -179.9399 61.0161 -62.2328 59.5272 178.6307 177.9872 -60.2528 58.8508 58.3619 -179.8781 -60.7745 59.8226 -63.588 -178.6295 175.0897 51.6791 -63.3624 -64.1497 172.4397 57.3982 -19.2001 164.501 -135.1957 48.5054 104.5868 -71.7121 146.5364 -34.2336 -89.7834 89.4467 22.9497 -157.8202 -144.2665 36.8876 92.3662 -86.4797 -20.8616 160.2925 -144.4614 36.5192 91.4606 -87.5588 -21.5532 159.4274 145.8836 -35.0388 -90.746 88.3316 22.711 -158.2114 -65.5165 56.1524 175.6115 58.4036 -179.9275 -60.4684 173.995 -64.3362 55.1229 -176.9396 3.1952 -0.5942 179.5405 177.0765 -2.9557 0.6087 -179.4235 0.2495 -179.6979 -179.8814 0.1712 -0.2761 179.5518 179.7554 -0.4166 0.0994 -179.8464 -179.9536 0.1006 -0.0863 179.8595 -179.9134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.1714999999998 AuxInfo=1/0/N:16,10,21,19,20,17,18,11,8,9,12,14,13,15,7,5,6,1,3,2,4/E:(4,5)(6,7)(9,10)(11,12,13,14)(16,17)(18,19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:35O1O1O1O1NNCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s1s5s8;s2s5s9;s3s6s8;s4s6s9;s10;s11;s11;s17;s18;s19s20;s8;s9;s10;s10;s5;s6;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.543127 0.000000 3.637376 5.841217 0.000000 5.788010 3.628360 4.538616 0.000000 2.274708 2.275613 4.233516 4.190934 0.000000 4.193211 4.228646 2.273547 2.272875 3.459381 0.000000 3.628091 3.621226 3.628706 3.648959 2.846867 2.867229 0.000000 2.423379 4.132366 2.423462 4.128017 2.501853 2.498852 1.554585 0.000000 4.129108 2.425067 4.128938 2.422088 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1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13245 0.85918 0.97543 0.83864 0.99817 1.25207 1.15719 0.34011 0.35122 0.24444 1.13245 0.85918 0.97613 0.83668 0.99659 1.09124 1.31879 0.33828 0.19062 0.40603 1.13245 0.85918 0.97609 0.83701 1.24508 1.12322 1.03865 0.33893 0.24565 0.34687 1.13245 0.85918 0.97618 0.83642 1.24176 1.15171 1.01335 0.33429 0.29212 0.30511 1.15925 0.83095 0.83488 0.72714 1.14104 0.97217 0.98631 0.47387 0.05629 0.18181 1.15926 0.83095 0.83478 0.72564 0.99248 0.99304 1.11371 0.21279 0.09567 0.41433 1.17433 0.81378 0.71431 0.59461 0.87072 0.84044 0.87737 0.02117 -0.06899 0.00634 1.17422 0.81389 0.71777 0.67810 0.86925 0.93865 0.86496 0.12569 0.18667 0.03572 1.17424 0.81388 0.71966 0.66981 0.86694 0.91153 0.88803 0.09396 0.06562 0.14637 1.17426 0.81409 0.72011 0.66057 0.92716 0.88997 0.85328 0.16062 0.09073 0.11527 1.17433 0.81380 0.74903 0.40933 0.88819 0.89342 0.82763 -0.12192 -0.14967 0.02552 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0.24561 0.51792 0.24254 3.4190 0.9526 -2.2297 4.1915 -116.3178 -140.0304 -123.7417 -0.4946 -0.2390 -6.3630 10.3788 -13.3337 2.9549 -0.4946 -0.2390 -6.3630 29.7961 10.7327 2.8405 48.5769 -12.9534 19.9958 -1.6680 -21.4870 -10.0626 30.1955 -2989.6145 -1745.8277 -1332.4602 -9.0734 26.3002 48.2179 47.3347 -29.1162 -70.2972 -909.8174 -811.0044 -500.0476 -0.2024 -23.6042 2.7012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 AuxInfo=1/0/N:16,10,21,19,20,17,18,11,8,9,12,14,13,15,7,5,6,1,3,2,4/E:(4,5)(6,7)(9,10)(11,12,13,14)(16,17)(18,19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:35O1O1O1O1NNCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s1s5s8;s2s5s9;s3s6s8;s4s6s9;s10;s11;s11;s17;s18;s19s20;s8;s9;s10;s10;s5;s6;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.637767 0.000000 3.638774 5.921251 0.000000 5.869106 3.650198 4.631038 0.000000 2.321062 2.321941 4.250270 4.217865 0.000000 4.194244 4.237508 2.320348 2.320360 3.420586 0.000000 3.692508 3.684635 3.686991 3.704104 2.844312 2.869707 0.000000 2.468153 4.195018 2.464986 4.187974 2.497896 2.494793 1.561766 0.000000 4.188287 2.468622 4.187739 2.465261 2.491351 2.496296 1.569089 2.475047 0.000000 4.994495 4.956792 3.941917 3.939821 4.367512 3.252397 1.569022 2.590520 2.564142 0.000000 3.961612 3.899074 4.971020 4.963116 3.204515 4.369022 1.548247 2.578064 2.560877 2.531612 0.000000 1.253744 3.646135 3.273724 4.714083 1.410365 3.228685 2.568509 1.543697 2.934770 3.963940 3.052374 0.000000 3.647870 1.252455 4.751722 3.265286 1.412092 3.253239 2.566730 2.943454 1.540892 3.941022 3.017118 2.529338 0.000000 3.252133 4.747106 1.253712 3.641335 3.258303 1.411215 2.572434 1.538958 2.935323 3.059079 3.948427 2.494088 3.566038 0.000000 4.707300 3.273456 3.641122 1.253741 3.239293 1.411622 2.583472 2.934900 1.539453 3.052423 3.941385 3.536693 2.498105 2.523571 0.000000 5.332082 6.274704 4.199785 5.396291 5.317279 4.315001 2.623969 3.137328 3.975538 1.543238 3.112024 4.571271 5.186667 3.691968 4.454698 0.000000 3.601164 4.803872 5.264746 6.188283 3.609106 5.221280 2.602934 2.940632 3.777377 3.528110 1.418784 3.118597 3.912437 4.464861 5.068474 3.568086 0.000000 5.220245 3.943193 6.220553 5.251750 4.043606 5.252419 2.563000 3.884381 3.013457 3.181464 1.420481 4.266765 3.448683 5.116736 4.484018 3.900358 2.433769 0.000000 4.649131 5.577224 6.656387 7.381566 4.654674 6.597434 3.899507 4.347102 4.929571 4.698511 2.464418 4.339559 4.909752 5.876204 6.329778 4.609790 1.413457 2.812947 0.000000 5.992573 4.853953 7.435016 6.613425 4.998931 6.620556 3.872343 5.033784 4.370051 4.443050 2.466283 5.226512 4.547579 6.384923 5.870090 4.871540 2.817450 1.410573 2.437192 0.000000 5.758217 5.605700 7.629548 7.572094 5.265317 7.206575 4.404351 5.227921 5.177496 5.080907 2.857635 5.263534 5.183914 6.712535 6.675776 5.180478 2.451614 2.448565 1.411574 1.413678 0.000000 2.576855 5.194744 2.554735 5.189843 3.355465 3.351801 2.234297 1.099680 3.477245 2.886686 2.879214 2.130658 3.956131 2.116636 3.948896 2.849499 2.798306 4.277787 4.151367 5.264138 5.220811 0.000000 5.198000 2.576287 5.179278 2.561888 3.356028 3.349183 2.236499 3.473688 1.100217 2.829780 2.849291 3.953964 2.128848 3.941784 2.118647 4.311703 4.219759 2.760675 5.180299 4.077977 5.131870 4.391458 0.000000 5.327191 5.199351 3.524854 3.358727 4.667317 2.650058 2.207869 2.866239 2.734368 1.107604 3.496297 4.284258 4.197867 2.735238 2.612832 2.172778 4.502833 4.137731 5.744160 5.461113 6.154680 3.275150 3.052845 0.000000 5.828994 5.007489 5.001612 4.077305 4.890306 3.994778 2.171645 3.522988 2.787914 1.106989 2.704689 4.735062 4.195357 4.050379 3.434304 2.174547 3.879006 2.818637 4.830777 4.027542 4.900219 3.887373 2.605003 1.770952 0.000000 2.515867 2.518423 5.016502 4.978633 1.028026 4.294317 3.837269 3.427598 3.422584 5.379121 3.983979 2.079600 2.081802 4.140577 4.120315 6.286306 4.193282 4.711290 5.042203 5.480657 5.632002 4.173114 4.177384 5.694377 5.865554 0.000000 4.943501 4.995660 2.518610 2.518077 4.289744 1.028162 3.867496 3.425740 3.427020 4.044352 5.384493 4.103532 4.130464 2.083293 2.083425 5.024454 6.225314 6.237638 7.610735 7.619069 8.228660 4.171775 4.168771 3.246651 4.757352 5.076492 0.000000 4.904178 6.606832 3.463458 5.656127 5.304115 4.144772 2.954847 2.880542 4.339508 2.210276 3.615752 4.325331 5.424323 3.247308 4.626414 1.105106 3.814396 4.661462 4.956897 5.635079 5.767635 2.327517 4.899664 2.529917 3.108720 6.244351 4.773520 0.000000 5.365467 6.407579 4.935937 6.110078 5.434310 5.096596 2.875001 3.474692 4.339276 2.202816 2.773208 4.699432 5.369945 4.383457 5.122359 1.103920 2.943582 3.480934 3.756986 4.192255 4.317356 3.060349 4.610470 3.103986 2.562122 6.329133 5.903086 1.790714 0.000000 6.405577 7.113835 4.880025 5.836004 6.330834 4.950221 3.564144 4.155469 4.744531 2.180932 4.062171 5.630893 6.080161 4.480009 5.059249 1.104367 4.577695 4.623310 5.497926 5.535627 5.930033 3.887008 4.926089 2.508583 2.476512 7.319391 5.524868 1.776880 1.784315 0.000000 2.906163 5.238494 4.648346 6.398798 3.585664 5.049881 2.840406 2.577469 4.118555 3.760012 2.193212 2.708639 4.213523 4.053321 5.192449 3.593056 1.094459 3.438816 2.156579 3.911397 3.427912 2.128802 4.779842 4.601209 4.372355 4.147328 6.000597 3.509799 3.094061 4.655423 0.000000 5.830839 3.729094 6.416083 4.650535 4.332436 5.096266 2.764392 4.256843 2.756553 3.146027 2.190115 4.741577 3.403624 5.246259 4.105507 4.158341 3.436476 1.096086 3.908726 2.158897 3.429868 4.820107 2.128821 3.926973 2.515018 5.042929 6.012156 5.011067 3.964678 4.727489 4.362708 0.000000 4.857879 6.434497 7.114784 8.315672 5.286121 7.340935 4.773570 4.956548 5.869017 5.562786 3.450031 4.823518 5.751894 6.475742 7.212805 5.273592 2.172572 3.908286 1.095390 3.433548 2.178354 4.582785 6.209337 6.585527 5.793595 5.557957 8.334449 5.464771 4.373038 6.154939 2.466744 5.004110 0.000000 7.005676 5.286325 8.377923 7.070623 5.819022 7.378488 4.734619 6.004608 5.017240 5.176385 3.452803 6.195876 5.193659 7.284391 6.483315 5.679073 3.912800 2.172148 3.433173 1.095396 2.180179 6.299667 4.512936 6.142557 4.571168 6.253352 8.348607 6.533459 5.030546 6.216664 5.006792 2.473423 4.344378 0.000000 6.645082 6.476242 8.681998 8.613475 6.222345 8.297401 5.499486 6.291578 6.236064 6.131653 3.952872 6.250103 6.163738 7.789604 7.746914 6.145265 3.445387 3.442464 2.180980 2.182603 1.095243 6.233499 6.135341 7.215078 5.895583 6.487564 9.320601 6.734659 5.214269 6.832342 4.328728 4.331966 2.515797 2.517366 0.000000 0.4625542 0.2793807 0.2661939 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= 233 233 234 234 234 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 11002 LenP2D= 36606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.38D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 234 234 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -988.673533831796 -988.233540983328 0.439992848467 -989.006138886709 -0.772597903381 -989.180182931807 -0.174044045098 -989.187772663677 -0.007589731871 -989.192097998838 -0.004325335161 -989.192216802140 -0.000118803302 -989.192249977454 -0.000033175313 -989.192255441584 -0.000005464131 -989.192408473786 -0.000153032201 -989.192409028650 -0.000000554865 -989.192409048010 -0.000000019360 -989.192410318521 -0.000001270511 -989.192410453305 -0.000000134784 -989.192410456720 -0.000000003416 -989.192410456793 -0.000000000073 -989.192410456849 -0.000000000055 -989.192410456831 0.000000000017 -989.192410457 18 9.855843835243e+02 -5.834305485491e+03 2.096497011767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. 1.34515621e+00 3.74791567e-01 -8.77245509e-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 8 8 8 8 7 7 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 0.005424182 0.045673171 0.057531559 0.006769862 -0.073191115 0.008146595 -0.033617828 0.065250665 0.013581177 -0.035427925 -0.055836691 -0.033734386 -0.002827367 0.005236001 -0.012427132 0.012802110 -0.001715318 0.005911790 -0.008026053 -0.004824649 0.000919350 0.015436612 0.015040604 -0.008307357 0.012824264 -0.004437049 -0.014259893 -0.003655066 -0.004164445 -0.009434392 -0.008580311 -0.000486838 0.001877480 -0.002431432 -0.045219075 -0.038228121 -0.003864911 0.058995095 0.004518607 0.017151830 -0.056671644 -0.016449759 0.019173427 0.051236947 0.025211916 0.004028746 0.006853260 -0.004536941 -0.001302366 0.006999484 0.003946924 -0.002105955 -0.004562488 -0.003977784 0.004939040 0.007930568 0.005687724 0.004560482 -0.008517981 -0.005069815 0.010665958 -0.001312874 0.002117086 -0.012025671 -0.014159547 0.004363773 -0.011329980 0.007414853 0.012070800 -0.000572902 0.000094679 0.001376382 -0.000141256 0.000279100 0.003212148 -0.000054337 0.002399047 -0.005618416 0.005791280 -0.000200801 0.000359972 -0.003306638 0.003780554 0.002472704 0.003572416 -0.000448958 0.001244622 -0.001075244 0.000654359 -0.003933066 -0.000279604 0.001346147 0.001694695 0.000055978 -0.002443488 -0.001607965 0.001712973 0.002447182 0.001848941 0.001654150 -0.002913480 -0.001353175 0.004061534 -0.000525275 0.000843957 0.073191115 0.019384446 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -989.211338254937 -989.211366166721 -0.000027911784 -989.211366032010 0.000000134711 -989.211366301813 -0.000000269803 -989.211366389411 -0.000000087598 -989.211366395613 -0.000000006202 -989.211366396180 -0.000000000567 -989.211366396201 -0.000000000021 -989.211366396241 -0.000000000040 -989.211366396 9 9.845927427394e+02 -5.793238779850e+03 2.076500119230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 -18.788394 -18.788208 -18.786072 -18.785698 -14.081174 -14.078464 -10.055241 -10.055030 -10.053745 -10.052831 -9.976670 -9.965021 -9.964760 -9.943291 -9.929006 -9.927617 -9.927070 -9.926868 -9.926281 -9.925645 -9.904209 -1.014144 -1.005160 -0.996241 -0.989992 -0.896911 -0.884519 -0.819819 -0.786769 -0.735766 -0.719172 -0.698737 -0.695870 -0.631426 -0.630292 -0.613136 -0.607471 -0.570505 -0.565174 -0.550401 -0.534030 -0.494261 -0.489373 -0.478213 -0.462424 -0.459314 -0.442792 -0.425683 -0.420755 -0.416945 -0.411009 -0.407571 -0.404328 -0.399068 -0.393603 -0.389677 -0.383823 -0.370819 -0.364950 -0.362808 -0.355117 -0.345906 -0.338208 -0.332884 -0.326782 -0.315790 -0.313565 -0.281063 -0.273947 -0.268598 -0.253389 -0.248162 -0.247577 -0.242409 -0.236394 -0.122450 -0.087083 -0.067405 -0.061312 -0.057096 -0.022267 0.035396 0.052808 0.063786 0.066507 0.067960 0.071278 0.082826 0.093602 0.096974 0.102281 0.106665 0.115025 0.121358 0.123729 0.129302 0.139778 0.145435 0.146923 0.152635 0.155258 0.161972 0.169973 0.179623 0.189498 0.190561 0.195097 0.203687 0.204679 0.214431 0.223746 0.225829 0.234306 0.239193 0.262390 0.266710 0.272687 0.282539 0.284623 0.294960 0.299391 0.305167 0.310808 0.312037 0.320878 0.334638 0.346061 0.349430 0.359231 0.365757 0.370408 0.377366 0.384445 0.390341 0.396068 0.397974 0.405940 0.409118 0.422028 0.429659 0.436464 0.439226 0.445999 0.457528 0.462096 0.470745 0.479022 0.483164 0.491256 0.502915 0.511979 0.516787 0.529035 0.537790 0.556783 0.569735 0.572864 0.584725 0.587985 0.607228 0.617296 0.630909 0.633301 0.652551 0.674338 0.696436 0.702491 0.712021 0.725425 0.737350 0.753605 0.756582 0.775782 0.789983 0.808877 0.819465 0.834869 0.854972 0.861496 0.871094 0.876998 0.886575 0.891738 0.911369 0.922978 0.933484 0.949588 0.962295 0.969377 0.988350 1.014273 1.016945 1.037811 1.060113 1.074213 1.080426 1.099982 1.120395 1.135914 1.144468 1.158986 1.163106 1.183309 1.212654 1.237993 1.298634 1.349551 1.373762 1.421040 1.445951 1.471634 1.483611 1.517189 1.634277 1.651933 1.717485 1.760860 22.272626 22.387045 22.404200 22.503557 22.520637 22.530100 22.542679 22.574464 22.603394 22.623318 22.649487 22.661010 22.673907 22.723732 22.767620 31.440312 31.460753 41.495241 41.500468 41.538890 41.555476 29.116656 29.116668 29.116579 29.116643 22.042943 22.042955 15.956010 15.956333 15.956410 15.956554 15.958472 15.953651 15.953606 15.954475 15.956987 15.953983 15.953995 15.955324 15.955206 15.956070 15.956877 2.355810 2.480375 2.600909 2.669056 2.198612 2.283794 1.474466 1.499945 1.720185 1.442218 1.553106 1.614787 2.057842 1.534319 1.724194 1.448949 1.441697 1.467545 1.436545 1.420583 1.308706 1.315834 1.296035 1.228342 1.623916 1.372511 1.519622 1.705512 1.444776 2.195034 2.158109 1.343532 1.603024 1.515994 2.114645 1.556768 1.523691 1.656115 1.498838 1.932025 1.099423 1.292349 1.371004 1.215540 1.340279 1.446136 2.148063 2.215097 2.260489 2.349957 2.110436 1.272220 1.503204 2.447810 2.219926 2.286149 1.980415 1.619884 1.476738 2.377972 1.394830 1.370641 1.295183 1.360417 1.492746 1.584001 1.513146 1.525047 1.623524 1.498374 1.581534 1.433395 1.338891 1.326961 1.650515 1.502222 1.890906 1.572183 1.568144 1.338264 1.548231 1.766579 1.534532 1.370544 1.582611 1.485507 1.887154 1.524317 1.450733 1.302494 1.359448 1.896367 1.401812 1.400300 1.741060 1.559963 1.889205 1.469693 1.716671 1.547897 1.898688 1.848764 1.584978 2.016446 1.974081 1.762775 1.817131 2.186314 1.902682 2.389104 2.258719 2.072262 1.898679 2.038816 1.752022 2.155393 2.381396 2.200595 2.363203 2.981837 2.286197 2.308110 2.163078 2.261738 2.823746 2.579408 2.322940 2.615352 2.023807 2.016371 2.097951 2.225277 2.193839 2.074777 2.054441 2.196063 2.091484 2.262955 3.340072 1.873105 2.488058 2.064809 2.177986 2.394317 2.501417 2.736701 2.310040 2.596915 2.638220 2.435984 2.630863 2.499449 2.505454 2.707953 2.675819 2.845344 2.435564 2.587396 2.657510 2.710183 2.778815 2.817209 2.842591 2.975579 2.685214 2.902518 2.793389 2.754662 2.940936 2.987925 2.988957 2.976422 2.936853 2.998620 2.980498 2.846750 3.025159 2.628666 2.778022 2.724895 2.779697 2.686530 2.736215 2.748845 2.861233 2.871298 3.144883 3.623878 3.626522 3.641693 3.250856 3.027370 5.039348 5.119130 5.204872 5.307951 57.410440 57.400669 57.402291 57.402494 57.405404 57.407578 57.406888 57.402665 57.394766 57.391487 57.398186 57.393309 57.398619 57.402929 57.382949 80.074563 80.075942 105.845203 105.844891 105.841678 105.837495 9.845927427394D+02 PT4423.600S Thu Mar 1 16:33:06 2018 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 O O O O N N 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 -0.148893 -0.145999 -0.143130 -0.142584 -0.363708 -0.372645 0.155912 -0.404917 -0.350035 -0.406059 0.490329 0.132723 0.143090 0.111930 0.105240 -0.735210 -0.394497 -0.394741 -0.269673 -0.267478 -0.238985 0.289380 0.278691 0.225189 0.225722 0.354421 0.354909 0.228362 0.251319 0.232384 0.254816 0.229812 0.238341 0.236445 0.239537 0.00000 -14.07846 -10.05524 -10.05503 -10.05375 -10.05283 -9.97667 -9.96502 -9.96476 -9.94329 -9.92901 -9.92762 -9.92707 -9.92687 -9.92628 -9.92564 -9.90421 -1.01414 -1.00516 -0.99624 -0.98999 -0.89691 -0.88452 -0.81982 -0.78677 -0.73577 -0.71917 -0.69874 -0.69587 -0.63143 -0.63029 -0.61314 -0.60747 -0.57051 -0.56517 -0.55040 -0.53403 -0.49426 -0.48937 -0.47821 -0.46242 -0.45931 -0.44279 -0.42568 -0.42076 -0.41695 -0.41101 -0.40757 -0.40433 -0.39907 -0.39360 -0.38968 -0.38382 -0.37082 -0.36495 -0.36281 -0.35512 -0.34591 -0.33821 -0.33288 -0.32678 -0.31579 -0.31357 -0.28106 -0.27395 -0.26860 -0.25339 -0.24816 -0.24758 -0.24241 -0.23639 -0.12245 -0.08708 -0.06741 -0.06131 -0.05710 -0.02227 0.03540 0.05281 0.06379 0.06651 0.06796 0.07128 0.08283 0.09360 0.09697 0.10228 0.10666 0.11503 0.12136 0.12373 0.12930 0.13978 0.14543 0.14692 0.15264 0.15526 0.16197 0.16997 0.17962 0.18950 0.19056 0.19510 0.20369 0.20468 0.21443 0.22375 0.22583 0.23431 0.23919 0.26239 0.26671 0.27269 0.28254 0.28462 0.29496 0.29939 0.30517 0.31081 0.31204 0.32088 0.33464 0.34606 0.34943 0.35923 0.36576 0.37041 0.37737 0.38445 0.39034 0.39607 0.39797 0.40594 0.40912 0.42203 0.42966 0.43646 0.43923 0.44600 0.45753 0.46210 0.47074 0.47902 0.48316 0.49126 0.50291 0.51198 0.51679 0.52904 0.53779 0.55678 0.56973 0.57286 0.58472 0.58799 0.60723 0.61730 0.63091 0.63330 0.65255 0.67434 0.69644 0.70249 0.71202 0.72543 0.73735 0.75361 0.75658 0.77578 0.78998 0.80888 0.81947 0.83487 0.85497 0.86150 0.87109 0.87700 0.88658 0.89174 0.91137 0.92298 0.93348 0.94959 0.96230 0.96938 0.98835 1.01427 1.01695 1.03781 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1.73376 0.78512 -1.36375 0.90111 0.10117 0.12350 2.09698 1.01533 0.83839 -0.72119 -0.87023 -0.26772 -0.78632 -1.68035 -0.12574 0.07948 -0.06630 0.09632 -0.07640 0.05758 0.04152 -0.00179 -0.05931 -0.08872 -0.01266 -0.05430 -0.03780 -0.00913 -0.00255 -0.00009 0.00384 -0.10284 -0.02599 -0.00615 -0.01185 -0.00111 0.00380 0.00339 0.01126 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13255 0.85910 0.97943 0.85974 0.99617 1.22991 1.14138 0.35273 0.35984 0.26742 1.13255 0.85910 0.98057 0.85738 0.99310 1.05538 1.31758 0.35071 0.20876 0.41949 1.13255 0.85910 0.98027 0.85879 1.24278 1.09157 1.03181 0.35836 0.25970 0.35787 1.13255 0.85910 0.98049 0.85774 1.23632 1.12643 1.00331 0.35297 0.30353 0.31934 1.15923 0.83097 0.83582 0.71417 1.13599 0.97666 0.99833 0.46379 0.03298 0.17517 1.15923 0.83097 0.83593 0.71232 1.00456 0.99475 1.11159 0.20592 0.07025 0.40360 1.17437 0.81380 0.71310 0.62071 0.86136 0.83427 0.87275 0.02566 -0.06888 0.01353 1.17424 0.81389 0.71979 0.67291 0.86210 0.94879 0.85547 0.12767 0.19457 0.03362 1.17426 0.81389 0.72192 0.66396 0.85890 0.91571 0.88604 0.08543 0.07196 0.14705 1.17429 0.81411 0.72030 0.67025 0.92463 0.88844 0.84392 0.14818 0.09278 0.11404 1.17438 0.81385 0.74771 0.43966 0.87771 0.87366 0.83421 -0.12496 -0.09617 -0.00615 1.17456 0.81393 0.79167 0.26493 0.72734 0.83597 0.90558 0.15909 0.08959 0.11242 1.17456 0.81395 0.79235 0.26091 0.72857 0.85797 0.88254 0.15674 0.04306 0.15115 1.17456 0.81389 0.79055 0.26856 0.89805 0.82951 0.74356 0.15430 0.06179 0.15902 1.17456 0.81394 0.79122 0.26990 0.89986 0.81729 0.75353 0.14505 0.08811 0.14372 1.17422 0.81434 0.72105 0.71141 0.92263 0.86590 0.92625 0.21672 0.14059 0.22395 1.17436 0.81399 0.74941 0.57562 0.92107 0.87478 0.82696 0.02536 0.22829 0.19906 1.17436 0.81401 0.74965 0.55554 0.92083 0.87179 0.83016 0.06404 0.17163 0.23583 1.17441 0.81409 0.75426 0.54529 0.91379 0.86858 0.82295 0.04419 0.11816 0.20010 1.17441 0.81410 0.75466 0.54547 0.91425 0.87261 0.81840 0.04092 0.15847 0.16406 1.17442 0.81414 0.75587 0.54599 0.93564 0.85452 0.81243 0.14095 0.06495 0.13852 0.50700 0.18606 0.50708 0.19728 0.51573 0.26597 0.51352 0.26331 0.48010 0.16042 0.48004 0.15972 0.51151 0.26241 0.50950 0.24680 0.50957 0.26194 0.51838 0.22645 0.51775 0.25501 0.51526 0.24925 0.51536 0.25160 0.51497 0.24835 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 O O O O N N 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 -0.178261 -0.174632 -0.172791 -0.171795 -0.323100 -0.329099 0.139330 -0.403053 -0.339143 -0.390940 0.466097 0.124927 0.138180 0.106218 0.102811 -0.717065 -0.388898 -0.387823 -0.255827 -0.257347 -0.237439 0.306937 0.295634 0.218299 0.223172 0.359479 0.360242 0.226084 0.243697 0.228495 0.255171 0.227236 0.235485 0.233036 0.236683 0.00000 1.41305715e+00 3.68213496e-01 -9.20133403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5916 0.9359 -2.3387 4.3870 -116.5504 -142.5700 -123.7938 -0.6808 -0.0279 -6.2379 11.0877 -14.9319 3.8443 -0.6808 -0.0279 -6.2379 38.2722 10.1275 -1.6724 51.2737 -13.6321 18.0993 1.9607 -22.2469 -13.1113 33.0684 -3074.0873 -1773.4699 -1396.3083 -14.2650 32.0732 46.4694 44.7372 -15.3762 -76.6308 -945.7752 -833.2515 -515.3014 1.4824 -18.0854 3.4874 0 -989.2113664 7.436E-9 5.554E-5 8.2434221,-11.1015388,2.8581166,-0.5061499,-0.0207231,-4.6377535 C01 [X(C15H14N2O4)] 1.4130571 0.3682135 -0.9201334 @ -0.000086113 0.000049062 0.000096024 -0.000107337 -0.000103026 0.000039926 -0.000047614 0.000053108 -0.000015533 -0.000051654 -0.000013490 -0.000085815 -0.000141419 0.000037803 -0.000067342 0.000060488 0.000006263 -0.000005467 -0.000022193 -0.000020821 0.000012811 -0.000016739 -0.000004040 -0.000060433 -0.000084903 0.000033734 -0.000046065 -0.000012324 -0.000005766 -0.000013456 0.000002573 0.000027195 0.000030398 0.000240199 -0.000115726 -0.000075689 0.000290138 0.000137114 0.000009594 -0.000013165 -0.000066326 0.000028103 -0.000011733 -0.000007700 0.000162435 0.000008579 0.000014056 -0.000016578 -0.000005306 -0.000014599 -0.000020847 0.000035117 0.000005004 -0.000003578 0.000008834 -0.000015646 -0.000002240 -0.000023544 -0.000004183 -0.000004714 0.000002241 0.000014649 -0.000003510 0.000003176 0.000006899 0.000023183 -0.000006675 -0.000011669 0.000017061 0.000014116 0.000010292 0.000000711 0.000000117 0.000011699 0.000002317 0.000003942 -0.000010335 0.000010744 -0.000018567 0.000003713 -0.000004531 -0.000006692 -0.000001506 0.000001503 -0.000003736 -0.000007359 0.000003264 -0.000007917 -0.000001192 -0.000007432 -0.000011539 -0.000004398 0.000011169 0.000004228 -0.000002193 0.000002206 -0.000000082 0.000003943 -0.000006503 0.000003356 0.000000303 -0.000005586 0.000002148 -0.000004863 -0.000006131 272.1714999999998 AuxInfo=1/0/N:16,10,21,19,20,17,18,11,8,9,12,14,13,15,7,5,6,1,3,2,4/E:(4,5)(6,7)(9,10)(11,12,13,14)(16,17)(18,19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:35O1O1O1O1NNCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s1s5s8;s2s5s9;s3s6s8;s4s6s9;s10;s11;s11;s17;s18;s19s20;s8;s9;s10;s10;s5;s6;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000268229 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.1714999999998 0 1 AuxInfo=1/0/N:16,10,21,19,20,17,18,11,8,9,12,14,13,15,7,5,6,1,3,2,4/E:(4,5)(6,7)(9,10)(11,12,13,14)(16,17)(18,19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:35O1O1O1O1NNCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s1s5s8;s2s5s9;s3s6s8;s4s6s9;s10;s11;s11;s17;s18;s19s20;s8;s9;s10;s10;s5;s6;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16186.inp" -scrdir="/scratch/" chk=000268229-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 000268229 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 16 16 16 16 14 14 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 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 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 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 (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| 0.000381 0.000092 0.056247 0.017986 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.039739e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1742.9345655274 238 560 238 75 75 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 35 35 35 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 0 272.1714999999998 AuxInfo=1/0/N:16,10,21,19,20,17,18,11,8,9,12,14,13,15,7,5,6,1,3,2,4/E:(4,5)(6,7)(9,10)(11,12,13,14)(16,17)(18,19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:35O1O1O1O1NNCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s1s5s8;s2s5s9;s3s6s8;s4s6s9;s10;s11;s11;s17;s18;s19s20;s8;s9;s10;s10;s5;s6;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.637766 0.000000 3.638774 5.921250 0.000000 5.869105 3.650199 4.631038 0.000000 2.321062 2.321940 4.250271 4.217865 0.000000 4.194243 4.237508 2.320348 2.320360 3.420586 0.000000 3.692509 3.684636 3.686991 3.704104 2.844313 2.869706 0.000000 2.468153 4.195019 2.464986 4.187975 2.497896 2.494793 1.561767 0.000000 4.188286 2.468622 4.187739 2.465261 2.491351 2.496295 1.569088 2.475048 0.000000 4.994495 4.956792 3.941918 3.939821 4.367512 3.252397 1.569022 2.590520 2.564142 0.000000 3.961612 3.899074 4.971020 4.963117 3.204515 4.369022 1.548247 2.578064 2.560877 2.531612 0.000000 1.253744 3.646134 3.273724 4.714083 1.410365 3.228685 2.568509 1.543698 2.934769 3.963940 3.052374 0.000000 3.647870 1.252455 4.751722 3.265287 1.412091 3.253239 2.566730 2.943454 1.540892 3.941022 3.017118 2.529337 0.000000 3.252133 4.747106 1.253712 3.641334 3.258303 1.411215 2.572435 1.538958 2.935323 3.059079 3.948427 2.494089 3.566038 0.000000 4.707299 3.273456 3.641122 1.253742 3.239293 1.411622 2.583472 2.934900 1.539452 3.052422 3.941385 3.536693 2.498105 2.523571 0.000000 5.332082 6.274705 4.199786 5.396291 5.317279 4.315001 2.623969 3.137328 3.975539 1.543238 3.112024 4.571271 5.186667 3.691968 4.454698 0.000000 3.601164 4.803872 5.264746 6.188283 3.609106 5.221280 2.602933 2.940632 3.777376 3.528109 1.418784 3.118596 3.912436 4.464860 5.068474 3.568086 0.000000 5.220245 3.943193 6.220553 5.251751 4.043606 5.252418 2.563000 3.884382 3.013458 3.181464 1.420481 4.266764 3.448683 5.116736 4.484017 3.900358 2.433768 0.000000 4.649131 5.577224 6.656387 7.381566 4.654674 6.597434 3.899507 4.347101 4.929571 4.698510 2.464418 4.339558 4.909752 5.876204 6.329777 4.609790 1.413457 2.812946 0.000000 5.992573 4.853953 7.435016 6.613426 4.998931 6.620556 3.872343 5.033785 4.370051 4.443051 2.466284 5.226511 4.547579 6.384924 5.870090 4.871540 2.817450 1.410573 2.437192 0.000000 5.758217 5.605700 7.629548 7.572094 5.265316 7.206575 4.404351 5.227921 5.177496 5.080907 2.857635 5.263533 5.183913 6.712535 6.675775 5.180478 2.451613 2.448565 1.411574 1.413678 0.000000 2.576855 5.194745 2.554735 5.189843 3.355466 3.351801 2.234298 1.099680 3.477245 2.886685 2.879214 2.130659 3.956131 2.116636 3.948895 2.849499 2.798306 4.277787 4.151366 5.264138 5.220811 0.000000 5.198000 2.576288 5.179278 2.561888 3.356028 3.349182 2.236499 3.473689 1.100217 2.829780 2.849292 3.953964 2.128849 3.941784 2.118647 4.311703 4.219759 2.760675 5.180299 4.077977 5.131870 4.391459 0.000000 5.327191 5.199351 3.524854 3.358726 4.667317 2.650057 2.207869 2.866240 2.734368 1.107605 3.496298 4.284258 4.197867 2.735238 2.612831 2.172779 4.502833 4.137731 5.744160 5.461113 6.154680 3.275150 3.052845 0.000000 5.828994 5.007489 5.001612 4.077306 4.890306 3.994778 2.171645 3.522989 2.787914 1.106990 2.704690 4.735062 4.195357 4.050380 3.434304 2.174547 3.879006 2.818637 4.830777 4.027542 4.900219 3.887374 2.605003 1.770952 0.000000 2.515866 2.518422 5.016502 4.978633 1.028026 4.294317 3.837269 3.427597 3.422584 5.379120 3.983978 2.079599 2.081802 4.140577 4.120315 6.286305 4.193281 4.711290 5.042203 5.480657 5.632001 4.173115 4.177384 5.694377 5.865554 0.000000 4.943501 4.995660 2.518610 2.518077 4.289744 1.028163 3.867496 3.425740 3.427020 4.044352 5.384493 4.103532 4.130464 2.083293 2.083425 5.024455 6.225313 6.237638 7.610735 7.619069 8.228660 4.171775 4.168771 3.246650 4.757353 5.076492 0.000000 4.904179 6.606833 3.463459 5.656127 5.304116 4.144772 2.954848 2.880543 4.339508 2.210276 3.615753 4.325331 5.424323 3.247308 4.626414 1.105106 3.814396 4.661462 4.956897 5.635080 5.767635 2.327518 4.899665 2.529918 3.108720 6.244351 4.773520 0.000000 5.365467 6.407579 4.935937 6.110078 5.434310 5.096596 2.875001 3.474692 4.339276 2.202816 2.773207 4.699432 5.369944 4.383457 5.122359 1.103920 2.943581 3.480933 3.756986 4.192255 4.317356 3.060349 4.610470 3.103987 2.562123 6.329133 5.903086 1.790714 0.000000 6.405577 7.113836 4.880025 5.836004 6.330834 4.950221 3.564144 4.155469 4.744531 2.180933 4.062171 5.630893 6.080161 4.480009 5.059249 1.104366 4.577695 4.623309 5.497925 5.535627 5.930032 3.887008 4.926090 2.508584 2.476512 7.319391 5.524869 1.776880 1.784315 0.000000 2.906163 5.238494 4.648347 6.398798 3.585665 5.049880 2.840406 2.577469 4.118555 3.760011 2.193211 2.708639 4.213523 4.053321 5.192448 3.593056 1.094458 3.438815 2.156578 3.911397 3.427911 2.128802 4.779842 4.601209 4.372355 4.147328 6.000597 3.509799 3.094060 4.655422 0.000000 5.830839 3.729094 6.416083 4.650535 4.332436 5.096265 2.764392 4.256844 2.756553 3.146027 2.190116 4.741577 3.403624 5.246259 4.105507 4.158342 3.436476 1.096086 3.908726 2.158898 3.429868 4.820107 2.128821 3.926973 2.515018 5.042929 6.012156 5.011068 3.964679 4.727489 4.362708 0.000000 4.857879 6.434497 7.114784 8.315672 5.286121 7.340934 4.773570 4.956548 5.869017 5.562786 3.450031 4.823518 5.751894 6.475741 7.212804 5.273592 2.172572 3.908286 1.095390 3.433549 2.178354 4.582784 6.209337 6.585527 5.793595 5.557956 8.334449 5.464771 4.373037 6.154938 2.466743 5.004110 0.000000 7.005677 5.286326 8.377923 7.070623 5.819022 7.378488 4.734619 6.004609 5.017241 5.176385 3.452804 6.195876 5.193659 7.284391 6.483315 5.679073 3.912800 2.172149 3.433174 1.095396 2.180180 6.299668 4.512937 6.142558 4.571168 6.253353 8.348608 6.533459 5.030546 6.216664 5.006792 2.473423 4.344378 0.000000 6.645083 6.476243 8.681999 8.613476 6.222345 8.297401 5.499486 6.291578 6.236064 6.131652 3.952872 6.250103 6.163738 7.789605 7.746914 6.145265 3.445388 3.442465 2.180981 2.182603 1.095244 6.233500 6.135342 7.215079 5.895583 6.487564 9.320601 6.734659 5.214269 6.832341 4.328728 4.331966 2.515798 2.517366 0.000000 C15H14N2O4 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 0 272.1714999999998 AuxInfo=1/0/N:16,10,21,19,20,17,18,11,8,9,12,14,13,15,7,5,6,1,3,2,4/E:(4,5)(6,7)(9,10)(11,12,13,14)(16,17)(18,19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:35O1O1O1O1NNCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s1s5s8;s2s5s9;s3s6s8;s4s6s9;s10;s11;s11;s17;s18;s19s20;s8;s9;s10;s10;s5;s6;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4625542 0.2793806 0.2661939 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= 11935 NPrTT= 61908 LenC2= 11002 LenP2D= 36606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.38D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 234 234 234 235 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -988.673980859515 -988.015164006265 0.658816853249 -988.801158069356 -0.785994063090 -989.204844722309 -0.403686652954 -989.207078698481 -0.002233976172 -989.211073782355 -0.003995083874 -989.211239860073 -0.000166077717 -989.211366542995 -0.000126682923 -989.211381119634 -0.000014576639 -989.211383844029 -0.000002724395 -989.211334466279 0.000049377750 -989.211335529766 -0.000001063487 -989.211334291500 0.000001238266 -989.211336493470 -0.000002201970 -989.211336538174 -0.000000044703 -989.211336540184 -0.000000002010 -989.211336540398 -0.000000000213 -989.211336540361 0.000000000036 -989.211336540440 -0.000000000079 -989.211336540 19 9.845928582957e+02 -5.793238554294e+03 2.076499793931e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 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= 850000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.69D+02 1.06D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.44D+02 1.78D+00. 105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 4.02D-01 6.12D-02. 105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 3.66D-04 1.66D-03. 84 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.13D-07 2.76D-05. 18 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 6.77D-12 1.79D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.28D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.683 -10.460 172.094 -12.577 -26.208 156.627 332.488 -30.232 388.047 -33.390 -124.618 321.454 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5333S Thu Mar 1 16:55:46 2018 -18.78839 -18.78821 -18.78608 -18.78569 -14.08118 -14.07848 -10.05524 -10.05503 -10.05375 -10.05283 -9.97665 -9.96501 -9.96475 -9.94330 -9.92899 -9.92764 -9.92708 -9.92688 -9.92629 -9.92565 -9.90421 -1.01415 -1.00516 -0.99624 -0.98999 -0.89692 -0.88453 -0.81982 -0.78677 -0.73577 -0.71917 -0.69874 -0.69587 -0.63143 -0.63029 -0.61314 -0.60748 -0.57051 -0.56518 -0.55041 -0.53403 -0.49427 -0.48938 -0.47821 -0.46242 -0.45931 -0.44279 -0.42569 -0.42076 -0.41695 -0.41101 -0.40757 -0.40433 -0.39907 -0.39360 -0.38968 -0.38382 -0.37082 -0.36495 -0.36281 -0.35512 -0.34592 -0.33821 -0.33289 -0.32678 -0.31579 -0.31357 -0.28107 -0.27395 -0.26860 -0.25339 -0.24816 -0.24757 -0.24241 -0.23640 -0.12245 -0.08709 -0.06741 -0.06131 -0.05710 -0.02227 0.03539 0.05280 0.06378 0.06651 0.06796 0.07128 0.08282 0.09361 0.09697 0.10227 0.10666 0.11502 0.12135 0.12372 0.12930 0.13978 0.14542 0.14693 0.15263 0.15524 0.16198 0.16997 0.17961 0.18948 0.19056 0.19510 0.20367 0.20467 0.21438 0.22368 0.22582 0.23429 0.23914 0.26237 0.26669 0.27270 0.28250 0.28461 0.29495 0.29937 0.30517 0.31079 0.31202 0.32090 0.33461 0.34607 0.34943 0.35922 0.36574 0.37041 0.37736 0.38445 0.39027 0.39601 0.39791 0.40594 0.40910 0.42202 0.42966 0.43647 0.43923 0.44600 0.45751 0.46208 0.47074 0.47901 0.48317 0.49125 0.50291 0.51197 0.51679 0.52903 0.53780 0.55680 0.56971 0.57288 0.58469 0.58802 0.60724 0.61728 0.63095 0.63332 0.65261 0.67431 0.69645 0.70251 0.71205 0.72544 0.73737 0.75360 0.75659 0.77579 0.78998 0.80889 0.81944 0.83488 0.85496 0.86150 0.87113 0.87701 0.88659 0.89175 0.91135 0.92298 0.93349 0.94958 0.96230 0.96937 0.98833 1.01426 1.01695 1.03780 1.06012 1.07418 1.08043 1.09995 1.12039 1.13591 1.14444 1.15898 1.16309 1.18330 1.21266 1.23800 1.29863 1.34953 1.37375 1.42109 1.44595 1.47164 1.48363 1.51721 1.63429 1.65194 1.71748 1.76085 22.27263 22.38704 22.40420 22.50356 22.52064 22.53010 22.54267 22.57446 22.60341 22.62332 22.64950 22.66102 22.67390 22.72374 22.76761 31.44030 31.46074 41.49524 41.50046 41.53889 41.55547 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 O O O O N N 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 -0.178282 -0.174553 -0.172774 -0.171841 -0.323061 -0.329181 0.140305 -0.403272 -0.338999 -0.391333 0.465755 0.125066 0.137857 0.106213 0.102856 -0.717183 -0.388840 -0.387883 -0.255935 -0.257262 -0.237396 0.306924 0.295548 0.218314 0.223194 0.359502 0.360257 0.226111 0.243715 0.228516 0.255146 0.227305 0.235512 0.233037 0.236660 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 O O O O N N C C C C C C C C C C C C C C C -0.178282 -0.174553 -0.172774 -0.171841 0.036441 0.031076 0.140305 -0.096348 -0.043451 0.050175 0.465755 0.125066 0.137857 0.106213 0.102856 -0.018840 -0.133694 -0.160577 -0.020423 -0.024225 -0.000736 0.00000 -1.38446402e+00 -5.77113896e-01 -8.53633288e-01 1.97683426e+02 -1.04604513e+01 1.72093965e+02 -1.25773219e+01 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