Gaussian 09 GINC-KIMIK2029 CBGUSER 000231165 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 396.2225999999997 0 1 AuxInfo=1/0/N:11,12,25,27,26,28,19,21,20,22,13,14,23,24,17,18,29,30,15,16,9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,26.1,27.1,28.1/rA:50OOO1O1OOO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s1s11;s2s12;s1s3s9;s2s4s10;s9;s10;s17;s18;s17;s18;;;s19s23;s20s24;s21s23;s22s24;s5s7s23;s6s8s24;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s19;s20;s21;s22;s25;s26;s27;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25176.inp" -scrdir="/scratch/" chk=000231165.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 000231165 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R50 R51 1 1 2 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 17 17 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 26 27 28 13 15 14 16 15 16 29 49 30 50 29 30 15 17 39 16 18 40 12 13 31 32 14 33 34 35 36 37 38 19 21 20 22 25 41 26 42 27 43 28 44 25 27 29 26 28 30 45 46 47 48 1.4729 1.3835 1.4729 1.3835 1.2094 1.2094 1.3818 0.995 1.3818 0.995 1.2114 1.2114 1.4041 1.4248 1.0266 1.4041 1.4248 1.0266 1.5298 1.5244 1.1105 1.1105 1.5244 1.1105 1.1105 1.1036 1.1036 1.1036 1.1036 1.4139 1.407 1.4139 1.407 1.3901 1.0879 1.3901 1.0879 1.3916 1.0965 1.3916 1.0965 1.4074 1.4055 1.4705 1.4074 1.4055 1.4705 1.0955 1.0955 1.0957 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 29 30 15 15 17 16 16 18 12 12 12 13 13 31 11 11 11 14 14 33 1 1 1 11 11 35 2 2 2 12 12 37 1 1 3 2 2 4 9 9 19 10 10 20 17 17 25 18 18 26 17 17 27 18 18 28 25 25 27 26 26 28 19 19 23 20 20 24 21 21 23 22 22 24 5 5 7 6 6 8 1 2 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 27 27 27 28 28 28 29 29 29 30 30 30 15 16 49 50 17 39 39 18 40 40 13 31 32 31 32 32 14 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 3 9 9 4 10 10 19 21 21 20 22 22 25 41 41 26 42 42 27 43 43 28 44 44 27 29 29 28 30 30 23 45 45 24 46 46 23 47 47 24 48 48 7 23 23 8 24 24 115.1671 115.1671 111.9923 111.9923 124.7524 117.3418 117.9057 124.7524 117.3419 117.9057 110.4404 110.9009 110.9008 109.5975 109.5975 105.2763 110.4404 110.9008 110.9008 109.5976 109.5973 105.2763 102.6365 107.8882 107.878 113.8791 113.8792 110.0886 102.6365 107.8853 107.8808 113.8792 113.8792 110.0886 123.8068 106.7684 129.4248 123.8068 106.7684 129.4248 117.0104 122.2089 120.7807 117.0105 122.2089 120.7807 119.2295 121.0109 119.7597 119.2294 121.0108 119.7598 119.3246 120.6405 120.0349 119.3246 120.6406 120.0348 120.0316 118.3392 121.6293 120.0315 118.3392 121.6293 120.2967 120.353 119.3502 120.2968 120.353 119.3502 120.3369 120.2118 119.4513 120.3369 120.2118 119.4513 118.8672 111.7209 129.4119 118.8673 111.7209 129.4118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 16 16 16 14 14 49 49 50 50 17 17 39 39 15 15 39 39 18 18 40 40 16 16 40 40 13 13 13 31 31 31 32 32 32 12 12 12 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 9 9 21 21 9 9 19 19 10 10 22 22 10 10 20 20 17 17 41 41 18 18 42 42 17 17 43 43 18 18 44 44 27 27 29 29 25 25 29 29 25 25 27 27 28 28 30 30 26 26 30 30 26 26 28 28 1 1 1 1 1 2 2 2 2 2 5 5 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 13 13 13 15 15 14 14 14 16 16 29 29 30 30 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 25 25 25 25 27 27 27 27 29 29 29 29 26 26 26 26 28 28 28 28 30 30 30 30 11 35 36 3 9 12 37 38 4 10 7 23 8 24 1 3 1 3 19 21 19 21 2 4 2 4 20 22 20 22 14 33 34 14 33 34 14 33 34 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 25 41 25 41 27 43 27 43 26 42 26 42 28 44 28 44 23 45 23 45 24 46 24 46 23 47 23 47 24 48 24 48 19 45 19 45 21 47 21 47 5 7 5 7 20 46 20 46 22 48 22 48 6 8 6 8 -179.9232 -59.373 59.5311 0.0076 -179.9931 179.9651 59.4162 -59.4879 -0.0033 179.9957 -0.0025 -179.9972 0.003 179.9967 -179.9974 0.0018 0.0011 -179.9997 179.9991 -0.0009 0.0006 -179.9994 -179.999 -0.0001 0.0001 179.999 179.9991 -0.0009 -0.0001 179.9999 -179.999 -58.2978 58.3003 -58.298 63.4031 -179.9987 58.3001 -179.9988 -63.4007 -179.9933 63.679 -63.6777 57.5387 -58.789 173.8543 -57.5255 -173.8531 58.7902 -179.9959 -63.6716 63.6851 57.536 173.8604 -58.7829 -57.5281 58.7962 -173.847 179.9999 0.0 -0.0001 180.0 -179.9999 0.0 0.0 180.0 180.0 -0.0001 0.0 179.9999 -180.0 0.0001 0.0 -179.9999 0.0002 -179.9999 -179.9998 0.0 0.0 -179.9998 -180.0 0.0003 -0.0002 -180.0 179.9999 0.0001 0.0 179.9998 180.0 -0.0002 -0.0003 179.9998 179.9997 -0.0002 0.0003 -179.9999 -179.9997 0.0001 179.9983 0.0044 -0.0017 -179.9956 0.0001 179.9998 -179.9997 0.0 -0.0001 -179.9999 179.9997 -0.0001 -179.9952 -0.0023 0.0049 179.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 300 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 50 50 50 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= 24310 NPrTT= 125940 LenC2= 13753 LenP2D= 42589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.59D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00372 0.00444 0.00444 0.00727 0.00727 0.01156 0.01156 0.01364 0.01364 0.01396 0.01397 0.01498 0.01498 0.01637 0.01637 0.01723 0.01723 0.01732 0.01732 0.01797 0.01797 0.01911 0.01911 0.01932 0.01932 0.01966 0.01966 0.02038 0.02038 0.02052 0.02052 0.02090 0.02090 0.02104 0.02104 0.02131 0.02131 0.02135 0.02135 0.03728 0.03728 0.04824 0.04905 0.05351 0.05351 0.05516 0.05548 0.07989 0.08086 0.11090 0.11161 0.12009 0.12009 0.13472 0.13472 0.15092 0.15817 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16017 0.21159 0.21889 0.21928 0.21928 0.22000 0.22000 0.22690 0.22818 0.22889 0.22968 0.23289 0.24000 0.24008 0.24563 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25890 0.27208 0.29232 0.29949 0.31059 0.32459 0.32548 0.32548 0.32548 0.33028 0.33282 0.33282 0.33282 0.33300 0.34075 0.34138 0.34161 0.34174 0.34185 0.34323 0.34781 0.35057 0.35169 0.35391 0.35683 0.37949 0.40658 0.40710 0.41491 0.41571 0.41750 0.43080 0.43298 0.43687 0.43966 0.44102 0.44450 0.44559 0.44947 0.45661 0.45706 0.47180 0.47547 0.47863 0.48476 0.48583 0.48753 0.48768 0.50141 0.53390 0.82094 0.99295 0.99976 1.00221 RFO step: Lambda=-1.53135347D-06. 1 2 0.00128885 0.00000080 0.00000016 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 2.81318 2.66012 2.81318 2.66012 2.37053 2.37053 2.65941 1.87935 2.65941 1.87935 2.37510 2.37510 2.62587 2.67436 1.93298 2.62587 2.67436 1.93298 2.92454 2.88969 2.09163 2.09163 2.88969 2.09163 2.09163 2.08945 2.08946 2.08946 2.08946 2.69146 2.68791 2.69146 2.68791 2.64907 2.07298 2.64907 2.07298 2.65719 2.06263 2.65719 2.06263 2.68394 2.68091 2.79884 2.68394 2.68091 2.79884 2.06859 2.06859 2.06644 2.06644 2.00830 2.00830 1.89210 1.89210 2.23195 2.00130 2.04994 2.23195 2.00130 2.04994 1.93814 1.92358 1.92358 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0.00002 0.00004 -0.00003 0.00010 -0.00005 0.00008 0.00002 0.00003 0.00004 0.00005 0.00009 0.00017 -0.00002 0.00017 0.00026 0.00007 -0.00001 0.00007 -0.00011 -0.00001 0.00015 -0.00014 0.00012 0.00028 -0.00001 -0.00013 0.00003 -0.00026 0.00001 -0.00014 0.00015 0.00014 -0.00001 0.00028 -0.00011 -0.00026 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00033 -0.00033 0.00033 -0.00033 -0.00003 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00052 0.00053 -0.00052 0.00053 2.81239 2.65950 2.81239 2.65950 2.37029 2.37029 2.65902 1.87921 2.65902 1.87921 2.37507 2.37507 2.62568 2.67484 1.93290 2.62568 2.67484 1.93290 2.92473 2.88926 2.09163 2.09163 2.88926 2.09163 2.09163 2.08953 2.08954 2.08954 2.08954 2.69136 2.68792 2.69136 2.68792 2.64920 2.07290 2.64920 2.07290 2.65722 2.06264 2.65722 2.06264 2.68391 2.68118 2.79868 2.68391 2.68118 2.79868 2.06861 2.06861 2.06632 2.06632 2.00875 2.00875 1.89248 1.89248 2.23148 2.00179 2.04991 2.23148 2.00179 2.04991 1.93779 1.92350 1.92350 1.90431 1.90436 1.86893 1.93779 1.92350 1.92350 1.90432 1.90436 1.86893 1.86225 1.89721 1.89719 1.95796 1.95795 1.88961 1.86225 1.89720 1.89720 1.95797 1.95795 1.88961 2.17161 1.87715 2.23443 2.17161 1.87715 2.23443 2.04603 2.14573 2.09143 2.04603 2.14573 2.09143 2.09874 2.09246 2.09198 2.09874 2.09246 2.09198 2.08340 2.08772 2.11206 2.08340 2.08772 2.11206 2.08159 2.06477 2.13683 2.08159 2.06477 2.13683 2.09896 2.11145 2.07278 2.09896 2.11145 2.07278 2.11226 2.09343 2.07750 2.11226 2.09343 2.07750 2.11658 1.96693 2.19968 2.11658 1.96693 2.19968 -3.14051 -1.02553 1.02771 -0.00005 -3.14141 -3.14096 1.02724 -1.02600 0.00007 -3.14145 0.00023 3.14134 -0.00036 -3.14121 3.14158 0.00022 -0.00008 -3.14143 -3.14158 0.00004 0.00007 -3.14149 -3.14142 0.00024 0.00008 -3.14145 -3.14150 0.00014 0.00019 -3.14135 -3.14128 -1.02920 1.02978 -1.02921 1.08287 -3.14133 1.02978 -3.14133 -1.08235 -3.14154 1.06580 -1.06572 1.01832 -1.05753 3.09414 -1.01818 -3.09403 1.05764 -3.14157 -1.06573 1.06579 1.01829 3.09413 -1.05754 -1.01821 1.05763 -3.09403 -3.14155 0.00003 0.00001 -3.14159 3.14155 -0.00002 -0.00001 -3.14159 -3.14153 0.00006 0.00001 -3.14158 3.14152 -0.00006 -0.00002 3.14159 -0.00001 3.14159 3.14159 0.00001 0.00001 3.14159 -3.14158 0.00000 0.00001 -3.14159 3.14159 -0.00001 0.00000 -3.14157 3.14158 0.00001 0.00001 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 -3.14134 -0.00025 0.00025 3.14134 -0.00003 3.14158 3.14156 -0.00002 0.00003 -3.14159 -3.14156 0.00001 3.14123 0.00043 -0.00037 -3.14117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000306 0.000061 0.003949 0.001289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.358499e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 17 17 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 26 27 28 13 15 14 16 15 16 29 49 30 50 29 30 15 17 39 16 18 40 12 13 31 32 14 33 34 35 36 37 38 19 21 20 22 25 41 26 42 27 43 28 44 25 27 29 26 28 30 45 46 47 48 1.4887 1.4077 1.4887 1.4077 1.2544 1.2544 1.4073 0.9945 1.4073 0.9945 1.2568 1.2568 1.3896 1.4152 1.0229 1.3896 1.4152 1.0229 1.5476 1.5292 1.1068 1.1068 1.5292 1.1068 1.1068 1.1057 1.1057 1.1057 1.1057 1.4243 1.4224 1.4243 1.4224 1.4018 1.097 1.4018 1.097 1.4061 1.0915 1.4061 1.0915 1.4203 1.4187 1.4811 1.4203 1.4187 1.4811 1.0946 1.0946 1.0935 1.0935 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 14 29 30 15 15 17 16 16 18 12 12 12 13 13 31 11 11 11 14 14 33 1 1 1 11 11 35 2 2 2 12 12 37 1 1 3 2 2 4 9 9 19 10 10 20 17 17 25 18 18 26 17 17 27 18 18 28 25 25 27 26 26 28 19 19 23 20 20 24 21 21 23 22 22 24 5 5 7 6 6 8 1 2 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 27 27 27 28 28 28 29 29 29 30 30 30 15 16 49 50 17 39 39 18 40 40 13 31 32 31 32 32 14 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 3 9 9 4 10 10 19 21 21 20 22 22 25 41 41 26 42 42 27 43 43 28 44 44 27 29 29 28 30 30 23 45 45 24 46 46 23 47 47 24 48 48 7 23 23 8 24 24 115.0669 115.0669 108.4091 108.4091 127.8811 114.6658 117.4531 127.8811 114.6658 117.4531 111.0473 110.2133 110.2131 109.092 109.0943 107.0856 111.0473 110.213 110.2135 109.0925 109.0938 107.0856 106.7243 108.6947 108.6926 112.1873 112.1861 108.2493 106.7243 108.694 108.6933 112.1875 112.1859 108.2493 124.4072 107.5874 128.0053 124.4072 107.5874 128.0053 117.2343 122.9473 119.8185 117.2343 122.9473 119.8185 120.2606 119.885 119.8544 120.2606 119.885 119.8544 119.3732 119.6291 120.9977 119.3732 119.6291 120.9977 119.2729 118.2905 122.4366 119.2729 118.2905 122.4366 120.2508 120.9721 118.7771 120.2508 120.9721 118.7771 121.024 119.9355 119.0404 121.024 119.9355 119.0404 121.2806 112.6816 126.0377 121.2806 112.6816 126.0377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 15 15 15 13 13 16 16 16 14 14 49 49 50 50 17 17 39 39 15 15 39 39 18 18 40 40 16 16 40 40 13 13 13 31 31 31 32 32 32 12 12 12 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 9 9 21 21 9 9 19 19 10 10 22 22 10 10 20 20 17 17 41 41 18 18 42 42 17 17 43 43 18 18 44 44 27 27 29 29 25 25 29 29 25 25 27 27 28 28 30 30 26 26 30 30 26 26 28 1 1 1 1 1 2 2 2 2 2 5 5 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 13 13 13 15 15 14 14 14 16 16 29 29 30 30 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 25 25 25 25 27 27 27 27 29 29 29 29 26 26 26 26 28 28 28 28 30 30 30 11 35 36 3 9 12 37 38 4 10 7 23 8 24 1 3 1 3 19 21 19 21 2 4 2 4 20 22 20 22 14 33 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-0.0003 0.0004 180.0001 180.0005 0.0003 -180.0044 0.0044 -0.0045 180.0043 -0.0003 179.9995 179.9996 -0.0007 -0.0002 -180.0003 -180.0 -0.0001 180.0087 -0.0058 0.0085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2225999999997 AuxInfo=1/0/N:11,12,25,27,26,28,19,21,20,22,13,14,23,24,17,18,29,30,15,16,9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,26.1,27.1,28.1/rA:50OOO1O1OOO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s1s11;s2s12;s1s3s9;s2s4s10;s9;s10;s17;s18;s17;s18;;;s19s23;s20s24;s21s23;s22s24;s5s7s23;s6s8s24;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s19;s20;s21;s22;s25;s26;s27;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.035739 0.000000 2.288800 7.475045 0.000000 7.475045 2.288799 9.262810 0.000000 8.403601 14.285863 6.878732 15.876844 0.000000 14.285864 8.403601 15.876845 6.878732 22.649120 0.000000 8.715133 14.748482 7.709665 16.084684 2.234569 22.951126 0.000000 14.748482 8.715133 16.084685 7.709665 22.951127 2.234570 23.463000 0.000000 2.237477 8.269394 2.364562 9.616796 6.363136 16.467420 6.494229 16.978082 0.000000 8.269394 2.237477 9.616796 2.364560 16.467420 6.363136 16.978082 6.494230 10.504675 0.000000 2.340010 3.729553 4.170824 5.164706 10.719485 11.947975 11.046496 12.425830 4.554196 5.966869 0.000000 3.729552 2.340011 5.164705 4.170824 11.947974 10.719487 12.425829 11.046498 5.966868 4.554197 1.529794 0.000000 1.472935 4.846846 2.702756 6.560588 9.439499 13.222465 9.971328 13.537917 3.605680 7.044115 1.524375 2.508544 0.000000 4.846846 1.472936 6.560588 2.702755 13.222465 9.439498 13.537916 9.971328 7.044115 3.605680 2.508545 1.524376 3.859115 0.000000 1.383455 7.235233 1.209437 8.802532 7.084455 15.567572 7.561665 15.941295 1.404104 9.447225 3.638691 4.896686 2.411768 6.138178 0.000000 7.235234 1.383455 8.802532 1.209436 15.567572 7.084455 15.941294 7.561666 9.447225 1.404104 4.896687 3.638692 6.138179 2.411768 8.490875 0.000000 3.614774 9.646459 2.993686 11.038268 4.961548 17.882395 5.102032 18.361132 1.424769 11.876439 5.950941 7.325442 4.892012 8.451052 2.506431 10.847625 0.000000 9.646459 3.614774 11.038268 2.993685 17.882395 4.961548 18.361131 5.102033 11.876439 1.424769 7.325443 5.950942 8.451052 4.892011 10.847625 2.506431 13.259388 0.000000 4.630750 10.623577 4.385628 11.821813 4.787472 18.699214 4.311206 19.306964 2.420536 12.860959 6.894096 8.350492 6.025788 9.339455 3.747754 11.751212 1.413937 14.212517 0.000000 10.623578 4.630751 11.821814 4.385627 18.699215 4.787472 19.306965 4.311206 12.860960 2.420537 8.350494 6.894098 9.339456 6.025789 11.751213 3.747755 14.212518 1.413938 15.237400 0.000000 4.315978 10.180026 2.875307 11.776160 4.111880 18.537241 4.847051 18.862869 2.479247 12.372266 6.613609 7.840651 5.333409 9.112993 2.975330 11.456021 1.407014 13.783015 2.452570 14.632827 0.000000 10.180025 4.315977 11.776159 2.875306 18.537240 4.111881 18.862867 4.847052 12.372265 2.479245 7.840652 6.613609 9.112993 5.333408 11.456020 2.975328 13.783014 1.407013 14.632825 2.452570 14.425360 0.000000 6.386003 12.396238 5.282504 13.828509 2.361309 20.667565 2.427286 21.109173 4.214399 14.616621 8.725989 10.062799 7.585202 11.231375 5.173822 13.620269 2.790604 16.010962 2.426318 16.924387 2.426468 16.564734 0.000000 12.396239 6.386003 13.828510 5.282504 20.667566 2.361308 21.109173 2.427286 14.616622 4.214400 10.062801 8.725991 11.231376 7.585202 13.620270 5.173822 16.010963 2.790605 16.924387 2.426318 16.564736 2.426469 18.774062 0.000000 5.933936 11.957906 5.347981 13.201779 3.658513 20.077217 2.923363 20.656674 3.697196 14.194819 8.232602 9.663458 7.279575 10.697767 4.919727 13.108463 2.418935 15.557714 1.390123 16.557319 2.812793 16.003803 1.407357 18.282235 0.000000 11.957906 5.933935 13.201779 5.347979 20.077217 3.658514 20.656673 2.923364 14.194818 3.697196 9.663458 8.232603 10.697767 7.279574 13.108463 4.919727 15.557714 2.418934 16.557317 1.390122 16.003804 2.812792 18.282234 1.407357 17.887875 0.000000 5.694410 11.569531 4.208873 13.162465 2.720357 19.928780 3.661824 20.246296 3.736475 13.757839 8.001936 9.230624 6.722685 10.503198 4.365029 12.847540 2.415363 15.170266 2.812130 16.007698 1.391564 15.816899 1.405533 17.953341 2.436421 17.381518 0.000000 11.569531 5.694410 13.162465 4.208873 19.928780 2.720357 20.246295 3.661825 13.757839 3.736475 9.230625 8.001937 10.503198 6.722685 12.847540 4.365028 15.170266 2.415363 16.007697 2.812130 15.816901 1.391565 17.953340 1.405533 17.381518 2.436421 17.208444 0.000000 7.854247 13.856710 6.657843 15.298872 1.381838 22.137398 1.211405 22.567039 5.683877 16.073275 10.194221 11.520873 9.034844 12.700414 6.626346 15.087132 4.260718 17.470961 3.754989 18.370405 3.782761 18.033822 1.470476 20.237415 2.471372 19.732280 2.511090 19.422725 0.000000 13.856711 7.854247 15.298873 6.657843 22.137399 1.381838 22.567039 1.211405 16.073276 5.683878 11.520875 10.194223 12.700415 9.034844 15.087133 6.626347 17.470962 4.260719 18.370405 3.754990 18.033824 3.782762 20.237415 1.470476 19.732281 2.471373 19.422726 2.511090 21.701730 0.000000 2.543693 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1.422381 14.874464 2.463006 14.714463 0.000000 6.464678 12.630426 5.390751 14.045268 2.404489 21.049437 2.442041 21.394017 4.248910 14.880976 8.886253 10.214236 7.694243 11.422398 5.250283 13.853735 2.835078 16.269671 2.447116 17.180470 2.458880 16.861500 0.000000 12.630427 6.464678 14.045268 5.390751 21.049437 2.404489 21.394017 2.442041 14.880977 4.248910 10.214236 8.886253 11.422398 7.694243 13.853735 5.250283 16.269671 2.835078 17.180470 2.447116 16.861500 2.458880 19.083949 0.000000 5.967587 12.160936 5.428009 13.380852 3.710939 20.427190 2.903108 20.914594 3.716955 14.417409 8.353831 9.782144 7.338563 10.862725 4.960114 13.306745 2.450695 15.777030 1.401826 16.774163 2.838067 16.262915 1.420281 18.556958 0.000000 12.160937 5.967587 13.380852 5.428009 20.427189 3.710939 20.914594 2.903108 14.417409 3.716955 9.782145 8.353831 10.862725 7.338563 13.306745 4.960114 15.777030 2.450695 16.774164 1.401826 16.262914 2.838067 18.556957 1.420281 18.126186 0.000000 5.787116 11.802669 4.311994 13.386949 2.786515 20.311811 3.713392 20.526865 3.758582 14.030101 8.169136 9.382713 6.846958 10.689513 4.445412 13.084485 2.441798 15.435396 2.820317 16.268888 1.406124 16.119958 1.418677 18.266320 2.449554 17.659318 0.000000 11.802670 5.787116 13.386950 4.311994 20.311811 2.786515 20.526865 3.713392 14.030102 3.758582 9.382713 8.169136 10.689513 6.846958 13.084485 4.445412 15.435396 2.441798 16.268888 2.820317 16.119958 1.406124 18.266320 1.418677 17.659318 2.449554 17.525554 0.000000 7.945178 14.104442 6.784848 15.525365 1.407301 22.530452 1.256848 22.865459 5.728561 16.353033 10.366591 11.686372 9.161347 12.902855 6.717801 15.333101 4.315627 17.744199 3.784956 18.643294 3.828522 18.342302 1.481080 20.560761 2.490927 20.022850 2.541700 19.747208 0.000000 14.104442 7.945178 15.525365 6.784848 22.530452 1.407301 22.865459 1.256848 16.353033 5.728561 11.686373 10.366591 12.902855 9.161347 15.333102 6.717801 17.744199 4.315627 18.643295 3.784956 18.342302 3.828522 20.560761 1.481080 20.022851 2.490927 19.747208 2.541700 22.038146 0.000000 2.634691 4.136500 4.652142 5.235730 11.062046 12.214877 11.153926 12.726959 4.721629 6.319234 1.106841 2.191770 2.161162 2.781042 3.967392 5.145899 6.115382 7.620267 6.926863 8.712280 6.937912 8.058729 8.929584 10.352763 8.301797 10.009153 8.311719 9.450117 10.403295 11.807910 0.000000 2.634654 4.136608 4.653132 5.236248 11.063196 12.215573 11.154745 12.727409 4.722016 6.319429 1.106841 2.191767 2.161191 2.781226 3.967969 5.146199 6.116022 7.620587 6.927284 8.712466 6.938912 8.059284 8.930472 10.353236 8.302388 10.009437 8.312790 9.450719 10.404253 11.808430 1.780466 0.000000 4.136509 2.634672 5.235428 4.652479 12.214603 11.062347 12.726752 11.154161 6.319124 4.721774 2.191765 1.106841 2.781033 2.161168 5.145740 3.967595 7.620097 6.115592 8.712152 6.927022 8.058478 6.938203 10.352534 8.929848 10.008989 8.301994 9.449847 8.312024 11.807663 10.403574 2.548160 3.108507 0.000000 4.136598 2.634672 5.236549 4.652796 12.215846 11.062895 12.727616 11.154510 6.319539 4.721870 2.191772 1.106841 2.781235 2.161185 5.146357 3.967767 7.620757 6.115812 8.712594 6.927124 8.059535 6.938622 10.353465 8.930208 10.009601 8.302191 9.450988 8.312486 11.808677 10.403975 3.108514 2.548025 1.780466 0.000000 2.119872 5.131559 2.708143 6.963888 9.612186 13.636435 10.190763 13.758936 3.959292 7.302398 2.199513 2.822345 1.105690 4.237546 2.699632 6.458093 5.144086 8.705127 6.338816 9.512054 5.477939 9.478628 7.796260 11.528658 7.559550 10.896361 6.857853 10.868931 9.235330 13.005322 2.534042 3.100314 2.612455 3.164945 0.000000 2.119850 5.131608 2.709832 6.964268 9.613537 13.637038 10.191702 13.759318 3.959792 7.302528 2.199503 2.822299 1.105696 4.237647 2.700500 6.458306 5.144885 8.705372 6.339324 9.512180 5.479229 9.479078 7.797314 11.529052 7.560244 10.896581 6.859177 10.869434 9.236446 13.005765 3.100291 2.534097 3.164579 2.612619 1.791872 0.000000 5.131622 2.119865 6.964514 2.709235 13.637304 9.613169 13.759531 10.191424 7.302645 3.959602 2.822323 2.199518 4.237672 1.105692 6.458453 2.700185 8.705542 5.144616 9.512319 6.339131 9.479312 5.478840 11.529279 7.796991 10.896753 7.560009 10.869689 6.858787 13.006010 9.236111 3.164608 2.612639 3.100303 2.534104 4.817864 4.472409 0.000000 5.131546 2.119857 6.963641 2.708740 13.636168 9.612553 13.758723 10.191041 7.302282 3.959482 2.822321 2.199499 4.237522 1.105694 6.457946 2.699947 8.704956 5.144355 9.511915 6.339008 9.478392 5.478327 11.528430 7.796583 10.896188 7.559785 10.868675 6.858243 13.005076 9.235665 2.612435 3.164916 2.534034 3.100302 4.472043 4.817823 1.791872 0.000000 2.279374 8.302897 3.221911 9.421410 7.098085 16.470931 6.856323 17.013886 1.022890 10.548190 4.492631 5.993853 3.766856 6.949623 2.040463 9.388391 2.093769 11.881495 2.563779 12.938234 3.390150 12.315726 4.777716 14.635044 3.962133 14.265108 4.535304 13.708248 6.224758 16.093628 4.411254 4.411208 6.347021 6.347063 4.237140 4.237142 6.968869 6.968840 0.000000 8.302897 2.279374 9.421409 3.221911 16.470930 7.098085 17.013885 6.856323 10.548190 1.022890 5.993853 4.492631 6.949622 3.766855 9.388391 2.040463 11.881494 2.093769 12.938233 2.563779 12.315725 3.390150 14.635043 4.777716 14.265107 3.962133 13.708247 4.535304 16.093627 6.224758 6.347034 6.347050 4.411270 4.411192 6.968872 6.968835 4.237111 4.237171 10.479741 0.000000 4.593929 10.595397 4.932937 11.577685 5.829458 18.625917 4.968134 19.262194 2.636440 12.829372 6.798958 8.313673 6.073856 9.210196 4.023823 11.633882 2.188333 14.142063 1.096971 15.231562 3.456487 14.507098 3.440734 16.864323 2.167822 16.544647 3.917285 15.886249 4.657936 18.310901 6.635881 6.635969 8.656802 8.656935 6.463676 6.463822 9.163638 9.163524 2.326699 12.792357 0.000000 10.595397 4.593929 11.577684 4.932937 18.625916 5.829458 19.262193 4.968134 12.829372 2.636440 8.313673 6.798958 9.210196 6.073856 11.633881 4.023823 14.142063 2.188333 15.231562 1.096971 14.507097 3.456487 16.864323 3.440734 16.544646 2.167822 15.886248 3.917285 18.310900 4.657936 8.656867 8.656871 6.635964 6.635886 9.163606 9.163556 6.463720 6.463777 12.792357 2.326699 15.109299 0.000000 4.160678 9.842613 2.238511 11.583927 4.839597 18.393130 5.859629 18.498671 2.742104 12.035203 6.382725 7.444830 4.945009 8.836741 2.753873 11.170326 2.179361 13.448375 3.449924 14.217015 1.091496 14.213847 3.451847 16.283440 3.929511 15.614268 2.179307 15.613784 4.718014 17.763654 6.653344 6.654502 7.450801 7.452066 4.873787 4.875376 9.100609 9.099544 3.752520 11.653248 4.355363 13.789249 0.000000 9.842614 4.160678 11.583927 2.238511 18.393130 4.839597 18.498671 5.859629 12.035204 2.742104 7.444830 6.382725 8.836742 4.945009 11.170327 2.753873 13.448375 2.179361 14.217015 3.449924 14.213847 1.091496 16.283440 3.451847 15.614268 3.929511 15.613784 2.179307 17.763654 4.718014 7.451093 7.451775 6.653669 6.654177 9.099804 9.100350 4.874913 4.874250 11.653250 3.752520 13.789250 4.355363 13.781663 0.000000 6.809294 12.958735 6.468873 14.052010 4.055052 21.104325 2.571537 21.680182 4.600354 15.208846 9.143866 10.614206 8.229134 11.615914 5.911578 14.054191 3.449845 16.547326 2.177786 17.589478 3.932548 16.966641 2.170792 19.299232 1.094649 18.924988 3.435294 18.353349 2.671527 20.755169 9.029551 9.030012 10.879491 10.879975 8.491602 8.492144 11.600571 11.600121 4.666298 15.106697 2.511258 17.404401 5.024030 16.272688 0.000000 12.958735 6.809294 14.052010 6.468873 21.104324 4.055052 21.680182 2.571537 15.208847 4.600354 10.614206 9.143867 11.615915 8.229134 14.054190 5.911578 16.547326 3.449845 17.589478 2.177786 16.966641 3.932548 19.299232 2.170792 18.924988 1.094649 18.353349 3.435294 20.755168 2.671527 10.879631 10.879836 9.029718 9.029846 11.600274 11.600419 8.491948 8.491799 15.106697 4.666298 17.404401 2.511258 16.272688 5.024030 19.752171 0.000000 6.523426 12.354065 4.752419 14.057116 2.420332 20.901210 4.015617 21.009535 4.655821 14.549168 8.838977 9.951224 7.437523 11.323165 5.132411 13.675090 3.435605 15.962290 3.913756 16.724165 2.169692 16.718461 2.171297 18.797362 3.436329 18.122576 1.093510 18.119977 2.759601 20.277607 9.040808 9.042051 9.951248 9.952602 7.358675 7.360219 11.550541 11.549345 5.508476 14.160721 5.010726 16.278664 2.513966 16.266650 4.330503 18.769062 0.000000 12.354066 6.523426 14.057116 4.752419 20.901210 2.420332 21.009536 4.015617 14.549169 4.655821 9.951225 8.838977 11.323166 7.437523 13.675090 5.132411 15.962291 3.435605 16.724166 3.913756 16.718461 2.169692 18.797362 2.171297 18.122576 3.436329 18.119977 1.093510 20.277607 2.759601 9.951559 9.952291 9.041150 9.041711 11.549635 11.550253 7.359779 7.359115 14.160722 5.508476 16.278665 5.010726 16.266650 2.513966 18.769063 4.330503 18.759360 0.000000 9.532196 15.578823 8.046695 17.141271 0.994510 24.085556 2.377546 24.295216 7.400536 17.803694 11.932112 13.159163 10.623480 14.458803 8.215079 16.859617 5.995692 19.210265 5.680641 20.028230 5.182489 19.893235 3.254581 22.041949 4.442030 21.421694 3.776522 21.299100 1.963038 23.522918 12.030647 12.031797 13.206286 13.207533 10.602548 10.603883 14.612863 14.611713 8.013327 17.465406 6.602211 19.618807 5.830877 19.372900 4.592111 22.098144 3.385577 21.882320 0.000000 15.578824 9.532196 17.141271 8.046695 24.085556 0.994510 24.295216 2.377546 17.803695 7.400536 13.159163 11.932113 14.458803 10.623480 16.859618 8.215079 19.210265 5.995692 20.028231 5.680641 19.893235 5.182489 22.041950 3.254581 21.421694 4.442030 21.299100 3.776522 23.522918 1.963038 13.206553 13.207267 12.030939 12.031506 14.611976 14.612601 10.603531 10.602900 17.465407 8.013326 19.618808 6.602211 19.372900 5.830877 22.098144 4.592111 21.882320 3.385577 25.073542 0.000000 1.2270441 0.0206643 0.0203326 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= 265 266 267 267 271 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 24310 NPrTT= 125940 LenC2= 13539 LenP2D= 41991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.97D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 259 263 267 267 267 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1483.01824732303 -1482.82423667644 0.194010646588 -1483.45743433117 -0.633197654736 -1483.50591699118 -0.048482660009 -1483.65200014744 -0.146083156257 -1483.66860042075 -0.016600273307 -1483.67007014002 -0.001469719269 -1483.67025308773 -0.000182947712 -1483.67027906811 -0.000025980382 -1483.67038151361 -0.000102445497 -1483.67038484717 -0.000003333566 -1483.67038330296 0.000001544216 -1483.67038532053 -0.000002017575 -1483.67038536374 -0.000000043204 -1483.67038536480 -0.000000001064 -1483.67038536489 -0.000000000092 -1483.67038536489 0.000000000006 -1483.67038536 17 1.478163089059e+03 -8.266137239378e+03 2.906478256056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 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. -4.02701218e-07 -4.02783092e-06 6.91667256e-04 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 8 8 8 8 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 0.001782767 -0.011297453 0.000000765 -0.001782838 0.011297372 0.000008434 -0.011152287 0.065348171 -0.000012785 0.011152499 -0.065350981 -0.000041342 -0.000546753 0.031478374 -0.000008584 0.000546927 -0.031478204 -0.000017322 -0.040333706 -0.060260470 -0.000006803 0.040333624 0.060260160 0.000043451 -0.007094169 0.009676223 -0.000004411 0.007094019 -0.009675138 -0.000005007 0.000444171 0.001259536 0.000006662 -0.000443698 -0.001259973 -0.000002074 -0.001871759 -0.010529746 -0.000012508 0.001871533 0.010530076 0.000014037 -0.002592849 -0.067759323 0.000011401 0.002592521 0.067762244 0.000040033 0.019557722 -0.009593831 0.000008721 -0.019557793 0.009594652 0.000006517 0.001269045 0.000090015 0.000001154 -0.001270221 -0.000090129 -0.000000446 0.006721725 0.014183931 0.000000754 -0.006720298 -0.014184574 -0.000009397 -0.006896598 -0.002404919 -0.000005901 0.006895956 0.002405198 0.000005897 -0.006798782 -0.009397754 -0.000001526 0.006800089 0.009398062 0.000006877 -0.005018253 0.008705872 -0.000004339 0.005017868 -0.008705816 -0.000004852 0.027276854 0.038255146 0.000013448 -0.027277011 -0.038254989 -0.000037397 -0.000382795 0.003603406 0.000061557 -0.000379398 0.003603296 -0.000054990 0.000380430 -0.003601720 0.000053211 0.000381702 -0.003604735 -0.000063169 0.003809215 0.002452047 0.000419453 0.003818223 0.002464799 -0.000411535 -0.003812385 -0.002454660 -0.000418687 -0.003815185 -0.002462378 0.000412219 0.001217499 0.005743182 -0.000000633 -0.001217283 -0.005744079 -0.000003917 0.003540069 -0.004547733 0.000002092 -0.003539822 0.004547443 0.000002847 -0.001477284 -0.004446734 0.000000025 0.001477063 0.004446556 0.000002644 -0.000883562 0.001062650 -0.000000565 0.000883261 -0.001062994 -0.000000817 0.000385349 -0.002261500 0.000000561 -0.000385481 0.002261520 0.000001076 0.002849625 -0.004930615 0.000001408 -0.002849546 0.004930519 0.000003765 0.067762244 0.015937095 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1483.69333429691 -1483.69342377092 -0.000089474010 -1483.69341769385 0.000006077063 -1483.69342561111 -0.000007917257 -1483.69342575940 -0.000000148291 -1483.69342582193 -0.000000062529 -1483.69342582907 -0.000000007144 -1483.69342583014 -0.000000001066 -1483.69342583018 -0.000000000035 -1483.69342583016 0.000000000016 -1483.69342583 10 1.476870176973e+03 -8.202204670744e+03 2.875185306124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-18.819863 -18.808564 -18.808564 -18.770759 -18.770758 -18.762685 -18.762685 -14.067625 -14.067625 -10.069100 -10.069098 -10.036245 -10.036245 -9.980963 -9.980963 -9.972452 -9.972447 -9.931521 -9.931521 -9.928608 -9.928608 -9.927188 -9.927188 -9.924540 -9.924539 -9.924102 -9.924019 -9.918044 -9.918044 -1.029369 -1.029324 -1.012785 -1.012785 -0.948589 -0.948435 -0.931839 -0.931839 -0.894388 -0.894324 -0.795641 -0.795347 -0.756721 -0.723312 -0.714292 -0.697493 -0.697307 -0.688080 -0.643381 -0.625138 -0.597454 -0.586192 -0.586012 -0.569063 -0.558076 -0.551903 -0.529774 -0.529069 -0.516608 -0.516543 -0.493616 -0.487923 -0.475259 -0.471893 -0.469805 -0.450122 -0.427345 -0.425364 -0.424194 -0.417831 -0.413843 -0.413246 -0.407698 -0.404945 -0.399874 -0.399647 -0.397861 -0.396918 -0.396803 -0.390471 -0.387611 -0.366875 -0.365846 -0.363240 -0.355033 -0.350801 -0.347773 -0.341965 -0.338350 -0.338204 -0.328269 -0.319808 -0.318103 -0.317816 -0.315573 -0.293462 -0.293352 -0.273171 -0.273170 -0.271026 -0.269471 -0.249402 -0.248134 -0.245829 -0.245828 -0.233015 -0.233003 -0.216804 -0.216726 -0.092515 -0.092474 -0.054642 -0.054638 -0.033210 -0.032894 0.012739 0.012802 0.028408 0.029040 0.039868 0.039928 0.047189 0.049468 0.063859 0.070753 0.087381 0.088070 0.101468 0.101479 0.107963 0.108327 0.125422 0.129501 0.130504 0.136737 0.137414 0.148151 0.149067 0.149591 0.151785 0.153562 0.160617 0.163032 0.169083 0.173050 0.173972 0.182824 0.185784 0.188224 0.198841 0.199532 0.206726 0.213311 0.213581 0.219960 0.221445 0.230328 0.233842 0.238003 0.238041 0.250442 0.252335 0.253127 0.266089 0.268890 0.273559 0.275134 0.278087 0.280482 0.282051 0.282859 0.286346 0.292829 0.301786 0.306100 0.309075 0.318384 0.318812 0.327792 0.327899 0.333161 0.336257 0.338713 0.341693 0.354211 0.354864 0.359238 0.364505 0.372386 0.372940 0.373111 0.378493 0.378788 0.384108 0.389206 0.399814 0.406772 0.407051 0.409842 0.413580 0.418235 0.420139 0.421493 0.424506 0.427272 0.433682 0.434166 0.441527 0.462642 0.465697 0.474797 0.475574 0.487865 0.492246 0.492669 0.493005 0.516295 0.516512 0.527275 0.536833 0.562709 0.582011 0.582683 0.593085 0.600925 0.605444 0.607211 0.614727 0.616322 0.636000 0.639059 0.641366 0.647233 0.655001 0.656030 0.657127 0.669743 0.670860 0.700288 0.700297 0.716374 0.717965 0.761084 0.778153 0.782608 0.787253 0.790428 0.790657 0.803970 0.806614 0.813426 0.821118 0.821715 0.823824 0.828817 0.832413 0.834581 0.841570 0.854743 0.873777 0.911164 0.913611 0.916194 0.916810 0.924722 0.933880 0.951063 0.951872 0.954043 0.957678 0.964923 0.965465 0.965800 0.981051 1.003497 1.024353 1.041844 1.043934 1.078603 1.083493 1.097452 1.105507 1.105616 1.109752 1.135086 1.143605 1.167491 1.169551 1.183850 1.184689 1.230355 1.232386 1.268431 1.304569 1.305750 1.349665 1.353831 1.417367 1.427948 1.437377 1.457738 1.469238 1.578182 1.578285 1.659559 1.665346 1.713099 1.718103 1.721683 1.722470 22.253108 22.254448 22.364375 22.369171 22.461261 22.468690 22.469785 22.524648 22.558233 22.558276 22.561155 22.561239 22.601006 22.635214 22.635709 22.641437 22.709551 22.709564 22.762501 22.762524 31.473882 31.475217 41.460773 41.460777 41.494474 41.498720 41.518228 41.518873 41.545019 41.545021 29.116090 29.116178 29.116298 29.116298 29.117308 29.117324 29.117272 29.117272 22.044356 22.044384 15.958692 15.958873 15.956884 15.956897 15.957182 15.957182 15.958727 15.959360 15.953885 15.953892 15.954395 15.954398 15.954638 15.954641 15.954381 15.954400 15.957835 15.956652 15.954078 15.954078 2.410514 2.411516 2.503774 2.503773 2.771305 2.776248 2.846352 2.846357 2.039993 2.040863 1.561902 1.566401 1.465143 1.691899 1.724626 1.616035 1.619917 1.710505 1.750314 1.769963 1.832897 1.500890 1.469957 1.854217 1.819888 1.292806 1.662539 1.653021 1.536290 1.593412 1.452170 1.561379 1.737048 1.849281 0.990528 1.266678 1.956373 1.883339 1.317077 1.657461 1.673531 1.697348 2.060585 1.221577 1.925799 1.856903 1.471987 1.484824 1.483416 1.371261 1.621797 1.243193 1.797954 1.756127 1.865411 1.286744 1.613981 1.279822 2.074282 2.057827 2.090431 1.655695 1.568137 1.603880 1.128428 1.577476 1.595619 2.334758 2.335540 2.272035 2.237187 2.466500 2.472532 1.174919 1.174961 2.462340 2.462344 1.659130 1.660303 1.909859 1.910735 1.397000 1.397166 2.342779 2.350118 2.100340 2.103198 1.893795 2.500421 1.562221 1.572571 1.440283 1.438932 1.149864 1.383539 1.266448 1.302685 1.876316 1.876190 1.108092 2.157364 1.288647 1.781513 2.413421 1.784046 1.816176 1.911679 1.613313 1.826418 1.700935 1.715123 1.301479 1.541979 1.304409 1.944676 1.817079 1.688234 1.360670 1.654097 1.341460 1.391999 1.920453 1.997635 1.465124 1.461838 1.497353 1.086859 1.289141 2.356383 2.501983 1.568944 1.230959 1.215130 1.702645 1.613929 1.080428 1.671579 1.500609 1.284501 2.032455 1.407850 1.417622 1.329607 1.811069 1.834861 1.315100 1.321558 1.460919 1.319317 2.135617 1.887267 1.590504 1.606984 1.753944 1.804319 1.389638 2.133324 2.141255 2.203547 1.559282 1.564582 2.362779 2.281661 1.817187 1.361336 1.885847 1.812940 1.920690 2.016474 1.894552 1.446860 1.449198 2.495273 2.381421 1.973515 1.445518 2.117110 2.636004 2.768353 1.377934 2.285575 2.272025 1.524872 3.299099 1.453057 3.218233 2.711006 2.714644 2.339367 2.223782 2.181006 2.571066 2.106302 2.686600 2.380754 2.809296 3.098554 2.696907 2.617774 2.116730 2.209728 2.009497 2.453071 2.522848 2.671884 2.658712 2.628929 2.576345 2.422475 2.418359 2.574290 2.610638 2.630158 2.723206 2.532794 2.579984 2.630911 2.628445 2.809693 2.843858 2.718421 2.667930 2.826727 2.732725 2.808999 2.848519 2.941905 2.786345 2.701567 2.765247 2.678981 2.748915 2.776028 2.727858 2.987891 2.954493 2.916019 2.874911 2.996777 2.961449 2.852567 2.948293 2.891029 2.857301 2.435237 2.696928 3.090013 3.063001 2.909380 2.910217 2.605381 2.513823 2.797308 2.739291 2.667785 2.814885 2.906154 2.854456 2.783554 2.814822 3.058931 2.833138 3.106128 2.774928 2.784837 2.966191 3.017513 3.496206 3.421781 3.033231 3.330080 3.271834 4.832804 4.832058 4.952925 4.973184 5.305008 5.212093 5.187257 5.190496 57.410419 57.410499 57.395624 57.394568 57.409326 57.406502 57.407128 57.402533 57.406392 57.406461 57.403710 57.403651 57.393975 57.389459 57.390531 57.374910 57.398815 57.398813 57.382282 57.382287 80.072566 80.072626 105.853831 105.853832 105.848553 105.848500 105.843430 105.843296 105.841396 105.841396 1.476870176973D+03 PT2902.900S Wed Jan 3 17:35:48 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O 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 -0.290691 -0.290691 -0.230922 -0.230920 -0.452341 -0.452341 -0.230722 -0.230722 -0.484921 -0.484921 -0.388825 -0.388826 -0.289560 -0.289561 0.255579 0.255579 0.503901 0.503901 -0.451252 -0.451251 -0.338275 -0.338276 0.257597 0.257596 -0.348557 -0.348556 -0.332505 -0.332505 0.107007 0.107007 0.218737 0.218744 0.218745 0.218736 0.235457 0.235416 0.235443 0.235431 0.333470 0.333470 0.236935 0.236935 0.303915 0.303915 0.269191 0.269191 0.279693 0.279692 0.382931 0.382931 0.00000 -18.77076 -18.76269 -18.76269 -14.06762 -14.06762 -10.06910 -10.06910 -10.03624 -10.03624 -9.98096 -9.98096 -9.97245 -9.97245 -9.93152 -9.93152 -9.92861 -9.92861 -9.92719 -9.92719 -9.92454 -9.92454 -9.92410 -9.92402 -9.91804 -9.91804 -1.02937 -1.02932 -1.01279 -1.01279 -0.94859 -0.94843 -0.93184 -0.93184 -0.89439 -0.89432 -0.79564 -0.79535 -0.75672 -0.72331 -0.71429 -0.69749 -0.69731 -0.68808 -0.64338 -0.62514 -0.59745 -0.58619 -0.58601 -0.56906 -0.55808 -0.55190 -0.52977 -0.52907 -0.51661 -0.51654 -0.49362 -0.48792 -0.47526 -0.47189 -0.46980 -0.45012 -0.42734 -0.42536 -0.42419 -0.41783 -0.41384 -0.41325 -0.40770 -0.40495 -0.39987 -0.39965 -0.39786 -0.39692 -0.39680 -0.39047 -0.38761 -0.36687 -0.36585 -0.36324 -0.35503 -0.35080 -0.34777 -0.34197 -0.33835 -0.33820 -0.32827 -0.31981 -0.31810 -0.31782 -0.31557 -0.29346 -0.29335 -0.27317 -0.27317 -0.27103 -0.26947 -0.24940 -0.24813 -0.24583 -0.24583 -0.23302 -0.23300 -0.21680 -0.21673 -0.09251 -0.09247 -0.05464 -0.05464 -0.03321 -0.03289 0.01274 0.01280 0.02841 0.02904 0.03987 0.03993 0.04719 0.04947 0.06386 0.07075 0.08738 0.08807 0.10147 0.10148 0.10796 0.10833 0.12542 0.12950 0.13050 0.13674 0.13741 0.14815 0.14907 0.14959 0.15178 0.15356 0.16062 0.16303 0.16908 0.17305 0.17397 0.18282 0.18578 0.18822 0.19884 0.19953 0.20673 0.21331 0.21358 0.21996 0.22145 0.23033 0.23384 0.23800 0.23804 0.25044 0.25234 0.25313 0.26609 0.26889 0.27356 0.27513 0.27809 0.28048 0.28205 0.28286 0.28635 0.29283 0.30179 0.30610 0.30908 0.31838 0.31881 0.32779 0.32790 0.33316 0.33626 0.33871 0.34169 0.35421 0.35486 0.35924 0.36450 0.37239 0.37294 0.37311 0.37849 0.37879 0.38411 0.38921 0.39981 0.40677 0.40705 0.40984 0.41358 0.41823 0.42014 0.42149 0.42451 0.42727 0.43368 0.43417 0.44153 0.46264 0.46570 0.47480 0.47557 0.48787 0.49225 0.49267 0.49301 0.51630 0.51651 0.52727 0.53683 0.56271 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 49 H 1S 2S 50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|49 H 1S|2S|50 H 1S|2S 1.13238 0.85933 0.94782 0.89642 0.96552 1.16702 1.28871 0.17713 0.39748 0.47713 1.13238 0.85933 0.94782 0.89642 0.96552 1.16702 1.28871 0.17713 0.39748 0.47713 1.13252 0.85918 0.97461 0.85623 1.29307 1.02737 1.06287 0.43334 0.21732 0.40315 1.13252 0.85918 0.97461 0.85623 1.29307 1.02737 1.06287 0.43333 0.21732 0.40315 1.13236 0.85939 0.95239 0.89321 1.06291 1.11048 1.27158 0.28635 0.35176 0.52238 1.13236 0.85939 0.95239 0.89321 1.06291 1.11048 1.27158 0.28635 0.35176 0.52238 1.13253 0.85916 0.97517 0.85705 1.19706 1.15083 1.02624 0.34315 0.33266 0.38312 1.13253 0.85916 0.97517 0.85705 1.19706 1.15083 1.02624 0.34315 0.33266 0.38312 1.15908 0.83118 0.82092 0.73909 0.96766 0.98863 1.18121 0.12341 0.17413 0.47401 1.15908 0.83118 0.82092 0.73909 0.96766 0.98863 1.18121 0.12341 0.17413 0.47401 1.17426 0.81424 0.72337 0.62235 0.84916 0.88544 0.93790 0.05647 0.12644 0.19672 1.17426 0.81424 0.72337 0.62235 0.84916 0.88544 0.93790 0.05647 0.12644 0.19672 1.17444 0.81414 0.74786 0.62355 0.73407 0.86009 0.98117 0.01194 0.09330 0.22190 1.17444 0.81414 0.74786 0.62355 0.73407 0.86009 0.98117 0.01194 0.09330 0.22190 1.17450 0.81431 0.80034 0.14017 0.82279 0.86142 0.78808 0.10281 0.08429 0.15353 1.17450 0.81431 0.80034 0.14017 0.82279 0.86142 0.78808 0.10281 0.08429 0.15353 1.17442 0.81409 0.76983 0.30496 0.80989 0.96110 0.78973 -0.09729 -0.21852 0.19613 1.17442 0.81409 0.76983 0.30496 0.80989 0.96110 0.78973 -0.09729 -0.21852 0.19613 1.17432 0.81410 0.74613 0.55538 0.92229 0.91422 0.79684 0.12175 0.13234 0.26319 1.17432 0.81410 0.74613 0.55538 0.92229 0.91422 0.79684 0.12175 0.13234 0.26319 1.17433 0.81407 0.74930 0.55699 0.93538 0.92482 0.77246 0.05503 0.11994 0.24023 1.17433 0.81407 0.74930 0.55699 0.93538 0.92482 0.77246 0.05503 0.11994 0.24023 1.17431 0.81401 0.75297 0.43743 0.88180 0.92680 0.81635 -0.08123 -0.22896 0.24225 1.17431 0.81401 0.75297 0.43743 0.88180 0.92680 0.81635 -0.08123 -0.22896 0.24225 1.17441 0.81401 0.75578 0.55984 0.93204 0.94104 0.73029 0.08736 0.12666 0.21377 1.17441 0.81401 0.75578 0.55984 0.93204 0.94104 0.73029 0.08736 0.12666 0.21377 1.17441 0.81397 0.75443 0.58384 0.92590 0.95120 0.72464 0.02264 0.14975 0.22099 1.17441 0.81397 0.75443 0.58384 0.92590 0.95120 0.72464 0.02264 0.14975 0.22099 1.17464 0.81386 0.80638 0.23614 0.92699 0.78717 0.72642 0.14256 0.09998 0.18070 1.17464 0.81386 0.80638 0.23614 0.92699 0.78717 0.72642 0.14256 0.09998 0.18070 0.51132 0.27252 0.51132 0.27250 0.51132 0.27252 0.51132 0.27251 0.51270 0.25650 0.51271 0.25654 0.51271 0.25653 0.51270 0.25652 0.48902 0.17601 0.48902 0.17601 0.51451 0.25543 0.51451 0.25543 0.50607 0.19066 0.50607 0.19066 0.51006 0.21725 0.51006 0.21725 0.51104 0.21400 0.51104 0.21400 0.47269 0.14342 0.47269 0.14342 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 49 50 O O O O 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 -0.308942 -0.308942 -0.259675 -0.259675 -0.442798 -0.442798 -0.256971 -0.256971 -0.459311 -0.459311 -0.386348 -0.386348 -0.262473 -0.262473 0.257776 0.257776 0.495651 0.495651 -0.440563 -0.440563 -0.342555 -0.342555 0.264280 0.264280 -0.335181 -0.335181 -0.321771 -0.321771 0.105157 0.105157 0.216161 0.216177 0.216165 0.216173 0.230797 0.230750 0.230767 0.230780 0.334974 0.334974 0.230057 0.230057 0.303269 0.303269 0.272689 0.272689 0.274964 0.274964 0.383885 0.383885 0.00000 8.59010747e-08 -7.42572548e-07 1.70951324e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0043 0.0043 -246.5242 -170.0726 -176.3794 -10.5042 -0.0089 0.0020 -48.8655 27.5861 21.2794 -10.5042 -0.0089 0.0020 -0.0029 0.0091 -2.5472 -0.0006 0.0044 -1.4617 -0.0006 0.0032 -0.7948 0.1814 -67031.1443 -1134.0681 -199.5852 -6307.9347 -3.6078 277.1051 -0.1638 -0.7129 -0.2044 -10002.8046 -10368.7426 -242.7349 -0.0651 -0.1473 12.8307 0 -1483.6934258 5.555E-9 9.23E-5 -36.3302802,20.5095887,15.8206915,-7.8096487,-0.0066064,0.0014535 C01 [X(C20H20N2O8)] 0. -0.0000007 0.0017095 @ -0.000043320 0.000196657 0.000002186 0.000043344 -0.000196685 0.000004722 0.000010062 -0.000192041 0.000004906 -0.000010054 0.000192015 0.000002129 -0.000077232 -0.000195161 -0.000005101 0.000077237 0.000195150 0.000008439 -0.000005826 -0.000004985 -0.000006906 0.000005833 0.000004969 0.000011128 0.000394509 -0.000146195 0.000003603 -0.000394517 0.000146180 0.000002520 -0.000200421 -0.000031920 0.000000044 0.000200417 0.000031922 0.000000298 -0.000107690 -0.000112859 0.000002036 0.000107685 0.000112865 -0.000003998 0.000110849 0.000169770 -0.000012059 -0.000110876 -0.000169717 -0.000007532 -0.000241636 0.000055110 0.000000646 0.000241647 -0.000055102 0.000000150 0.000128225 -0.000059924 0.000000787 -0.000128228 0.000059927 -0.000000357 0.000013625 0.000042364 0.000000171 -0.000013626 -0.000042364 -0.000001197 -0.000161021 -0.000175357 -0.000005039 0.000161032 0.000175356 0.000008261 0.000017710 0.000061834 -0.000001274 -0.000017705 -0.000061849 0.000001276 0.000071262 0.000125006 -0.000001174 -0.000071271 -0.000125014 0.000001351 0.000040249 0.000223642 0.000018180 -0.000040273 -0.000223599 -0.000029668 0.000027013 -0.000012960 -0.000001232 0.000026674 -0.000012620 0.000001350 -0.000026501 0.000012864 -0.000001408 -0.000027185 0.000012715 0.000001175 0.000014516 -0.000004935 -0.000038369 0.000014890 -0.000004551 0.000037425 -0.000015137 0.000005362 0.000039148 -0.000014265 0.000004124 -0.000036647 -0.000047875 0.000022469 -0.000000212 0.000047879 -0.000022468 -0.000000410 -0.000003860 0.000014126 0.000000302 0.000003859 -0.000014125 -0.000000039 0.000026373 -0.000018077 0.000000158 -0.000026376 0.000018077 0.000000056 -0.000023280 0.000007138 0.000000100 0.000023278 -0.000007135 -0.000000061 -0.000002873 -0.000041527 -0.000000028 0.000002876 0.000041527 0.000000041 0.000059729 0.000033822 -0.000000310 -0.000059729 -0.000033822 0.000000435 396.2225999999997 AuxInfo=1/0/N:11,12,25,27,26,28,19,21,20,22,13,14,23,24,17,18,29,30,15,16,9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,26.1,27.1,28.1/rA:50OOO1O1OOO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s1s11;s2s12;s1s3s9;s2s4s10;s9;s10;s17;s18;s17;s18;;;s19s23;s20s24;s21s23;s22s24;s5s7s23;s6s8s24;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s19;s20;s21;s22;s25;s26;s27;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000231165 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H20N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.2225999999997 0 1 AuxInfo=1/0/N:11,12,25,27,26,28,19,21,20,22,13,14,23,24,17,18,29,30,15,16,9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,26.1,27.1,28.1/rA:50OOO1O1OOO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s1s11;s2s12;s1s3s9;s2s4s10;s9;s10;s17;s18;s17;s18;;;s19s23;s20s24;s21s23;s22s24;s5s7s23;s6s8s24;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s19;s20;s21;s22;s25;s26;s27;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-531.inp" -scrdir="/scratch/" chk=000231165-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 000231165 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000399 0.000092 0.009218 0.003196 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.639991e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2366.4557924901 340 800 340 109 109 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 50 50 50 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 0 0 396.2225999999997 AuxInfo=1/0/N:11,12,25,27,26,28,19,21,20,22,13,14,23,24,17,18,29,30,15,16,9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,26.1,27.1,28.1/rA:50OOO1O1OOO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s1s11;s2s12;s1s3s9;s2s4s10;s9;s10;s17;s18;s17;s18;;;s19s23;s20s24;s21s23;s22s24;s5s7s23;s6s8s24;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s19;s20;s21;s22;s25;s26;s27;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.200187 0.000000 2.356009 7.609308 0.000000 7.609308 2.356009 9.405443 0.000000 8.556040 14.586884 7.052599 16.163349 0.000000 14.586885 8.556040 16.163349 7.052600 23.098130 0.000000 8.766942 14.964319 7.831374 16.262525 2.323133 23.300940 0.000000 14.964320 8.766943 16.262526 7.831375 23.300940 2.323134 23.730527 0.000000 2.257093 8.457235 2.377187 9.796851 6.447681 16.810336 6.513161 17.220507 0.000000 8.457235 2.257093 9.796851 2.377188 16.810336 6.447681 17.220506 6.513162 10.714302 0.000000 2.421694 3.814982 4.261189 5.222163 10.950070 12.167800 11.179783 12.561010 4.666796 6.067675 0.000000 3.814982 2.421694 5.222163 4.261188 12.167800 10.950071 12.561009 11.179784 6.067675 4.666797 1.547597 0.000000 1.488668 4.957721 2.765058 6.645270 9.632613 13.473998 10.064277 13.705959 3.631562 7.196101 1.529155 2.536373 0.000000 4.957721 1.488669 6.645270 2.765058 13.473997 9.632613 13.705958 10.064277 7.196101 3.631562 2.536373 1.529156 3.892037 0.000000 1.407672 7.391380 1.254432 8.947092 7.229538 15.870996 7.629012 16.148066 1.389551 9.636398 3.725770 4.970820 2.444044 6.244478 0.000000 7.391380 1.407673 8.947092 1.254431 15.870995 7.229539 16.148065 7.629013 9.636398 1.389552 4.970820 3.725770 6.244478 2.444044 8.647876 0.000000 3.639950 9.829203 3.033647 11.210239 5.052839 18.217353 5.137565 18.596121 1.415208 12.084561 6.060578 7.423491 4.933673 8.595007 2.519650 11.031117 0.000000 9.829203 3.639949 11.210239 3.033647 18.217352 5.052840 18.596120 5.137566 12.084561 1.415208 7.423491 6.060578 8.595007 4.933673 11.031117 2.519650 13.464122 0.000000 4.636500 10.806590 4.432705 11.985018 4.851530 19.033730 4.303908 19.547474 2.424077 13.060641 6.992996 8.447124 6.051370 9.487532 3.756593 11.930601 1.424260 14.410799 0.000000 10.806590 4.636500 11.985018 4.432705 19.033729 4.851530 19.547473 4.303908 13.060641 2.424077 8.447124 6.992996 9.487532 6.051370 11.930601 3.756593 14.410799 1.424260 15.431031 0.000000 4.401371 10.397442 2.956368 11.989527 4.192575 18.906132 4.898468 19.126727 2.493101 12.626967 6.769133 7.977098 5.441115 9.285793 3.043555 11.678500 1.422381 14.031244 2.463007 14.874463 0.000000 10.397443 4.401371 11.989528 2.956369 18.906132 4.192575 19.126727 4.898468 12.626968 2.493101 7.977098 6.769133 9.285794 5.441116 11.678500 3.043556 14.031245 1.422380 14.874464 2.463005 14.714462 0.000000 6.464678 12.630427 5.390752 14.045268 2.404488 21.049438 2.442040 21.394018 4.248911 14.880977 8.886254 10.214236 7.694243 11.422399 5.250284 13.853735 2.835078 16.269671 2.447116 17.180470 2.458881 16.861500 0.000000 12.630427 6.464678 14.045268 5.390752 21.049437 2.404488 21.394016 2.442041 14.880977 4.248911 10.214236 8.886253 11.422399 7.694243 13.853735 5.250284 16.269671 2.835078 17.180470 2.447116 16.861499 2.458880 19.083950 0.000000 5.967587 12.160937 5.428010 13.380852 3.710938 20.427190 2.903107 20.914595 3.716955 14.417410 8.353831 9.782145 7.338562 10.862725 4.960114 13.306745 2.450695 15.777031 1.401826 16.774163 2.838067 16.262915 1.420281 18.556958 0.000000 12.160937 5.967587 13.380852 5.428010 20.427189 3.710939 20.914594 2.903108 14.417410 3.716955 9.782145 8.353831 10.862725 7.338563 13.306745 4.960114 15.777031 2.450695 16.774164 1.401826 16.262914 2.838067 18.556958 1.420281 18.126186 0.000000 5.787115 11.802669 4.311994 13.386949 2.786515 20.311811 3.713392 20.526865 3.758582 14.030101 8.169136 9.382712 6.846958 10.689513 4.445412 13.084484 2.441798 15.435396 2.820318 16.268887 1.406124 16.119958 1.418678 18.266320 2.449554 17.659318 0.000000 11.802670 5.787116 13.386950 4.311995 20.311811 2.786514 20.526865 3.713393 14.030102 3.758582 9.382713 8.169137 10.689514 6.846958 13.084485 4.445412 15.435396 2.441799 16.268888 2.820317 16.119958 1.406124 18.266320 1.418677 17.659319 2.449554 17.525554 0.000000 7.945177 14.104442 6.784848 15.525365 1.407301 22.530451 1.256847 22.865459 5.728561 16.353033 10.366590 11.686372 9.161347 12.902855 6.717801 15.333101 4.315626 17.744199 3.784956 18.643294 3.828523 18.342302 1.481079 20.560761 2.490926 20.022850 2.541700 19.747208 0.000000 14.104443 7.945177 15.525365 6.784849 22.530452 1.407300 22.865459 1.256848 16.353033 5.728561 11.686373 10.366591 12.902856 9.161347 15.333101 6.717801 17.744200 4.315627 18.643295 3.784956 18.342302 3.828522 20.560762 1.481080 20.022851 2.490927 19.747208 2.541700 22.038146 0.000000 2.634691 4.136500 4.652141 5.235730 11.062045 12.214877 11.153925 12.726959 4.721628 6.319235 1.106842 2.191770 2.161162 2.781043 3.967391 5.145899 6.115381 7.620267 6.926862 8.712280 6.937911 8.058730 8.929584 10.352764 8.301797 10.009154 8.311718 9.450117 10.403294 11.807911 0.000000 2.634654 4.136608 4.653132 5.236247 11.063196 12.215573 11.154745 12.727410 4.722016 6.319429 1.106840 2.191768 2.161191 2.781227 3.967969 5.146199 6.116022 7.620587 6.927283 8.712466 6.938911 8.059284 8.930472 10.353236 8.302388 10.009438 8.312790 9.450719 10.404253 11.808431 1.780466 0.000000 4.136509 2.634672 5.235429 4.652478 12.214603 11.062347 12.726752 11.154161 6.319124 4.721774 2.191766 1.106841 2.781034 2.161168 5.145740 3.967594 7.620097 6.115592 8.712152 6.927022 8.058478 6.938202 10.352535 8.929847 10.008990 8.301994 9.449847 8.312024 11.807664 10.403574 2.548161 3.108507 0.000000 4.136599 2.634672 5.236549 4.652795 12.215846 11.062895 12.727616 11.154510 6.319539 4.721870 2.191772 1.106841 2.781235 2.161185 5.146357 3.967766 7.620757 6.115812 8.712594 6.927124 8.059535 6.938621 10.353466 8.930208 10.009602 8.302191 9.450988 8.312486 11.808677 10.403974 3.108514 2.548025 1.780466 0.000000 2.119872 5.131559 2.708143 6.963888 9.612186 13.636434 10.190763 13.758936 3.959292 7.302398 2.199512 2.822344 1.105690 4.237546 2.699632 6.458092 5.144087 8.705126 6.338816 9.512053 5.477939 9.478627 7.796261 11.528658 7.559550 10.896361 6.857853 10.868931 9.235330 13.005322 2.534041 3.100314 2.612455 3.164944 0.000000 2.119850 5.131608 2.709833 6.964267 9.613537 13.637038 10.191702 13.759318 3.959793 7.302528 2.199503 2.822298 1.105697 4.237647 2.700500 6.458305 5.144886 8.705372 6.339324 9.512180 5.479229 9.479078 7.797315 11.529052 7.560245 10.896581 6.859177 10.869434 9.236446 13.005765 3.100291 2.534097 3.164579 2.612619 1.791872 0.000000 5.131622 2.119865 6.964514 2.709235 13.637303 9.613170 13.759530 10.191425 7.302645 3.959602 2.822322 2.199517 4.237671 1.105692 6.458452 2.700184 8.705542 5.144617 9.512318 6.339131 9.479312 5.478841 11.529279 7.796991 10.896753 7.560009 10.869689 6.858787 13.006009 9.236111 3.164608 2.612639 3.100302 2.534104 4.817863 4.472409 0.000000 5.131546 2.119858 6.963641 2.708740 13.636167 9.612554 13.758722 10.191042 7.302281 3.959483 2.822321 2.199498 4.237521 1.105694 6.457945 2.699947 8.704956 5.144356 9.511915 6.339008 9.478392 5.478328 11.528430 7.796583 10.896188 7.559786 10.868675 6.858244 13.005075 9.235665 2.612435 3.164916 2.534034 3.100302 4.472042 4.817822 1.791873 0.000000 2.279375 8.302897 3.221911 9.421410 7.098084 16.470931 6.856323 17.013887 1.022890 10.548191 4.492632 5.993854 3.766856 6.949623 2.040463 9.388391 2.093769 11.881495 2.563779 12.938234 3.390150 12.315726 4.777716 14.635044 3.962133 14.265108 4.535303 13.708249 6.224758 16.093628 4.411254 4.411208 6.347022 6.347063 4.237140 4.237142 6.968869 6.968840 0.000000 8.302896 2.279373 9.421409 3.221910 16.470930 7.098085 17.013885 6.856324 10.548190 1.022889 5.993853 4.492631 6.949622 3.766855 9.388390 2.040463 11.881494 2.093769 12.938233 2.563780 12.315724 3.390150 14.635043 4.777716 14.265107 3.962134 13.708247 4.535304 16.093626 6.224759 6.347034 6.347049 4.411269 4.411191 6.968872 6.968835 4.237110 4.237171 10.479741 0.000000 4.593929 10.595398 4.932937 11.577685 5.829458 18.625917 4.968134 19.262194 2.636440 12.829373 6.798959 8.313673 6.073856 9.210197 4.023824 11.633882 2.188333 14.142064 1.096971 15.231562 3.456487 14.507099 3.440734 16.864324 2.167822 16.544647 3.917286 15.886249 4.657935 18.310901 6.635881 6.635969 8.656803 8.656936 6.463677 6.463822 9.163639 9.163524 2.326700 12.792357 0.000000 10.595396 4.593928 11.577684 4.932936 18.625915 5.829458 19.262192 4.968135 12.829371 2.636439 8.313672 6.798958 9.210196 6.073855 11.633881 4.023823 14.142063 2.188332 15.231561 1.096971 14.507097 3.456486 16.864323 3.440734 16.544646 2.167822 15.886247 3.917286 18.310899 4.657936 8.656867 8.656870 6.635963 6.635885 9.163605 9.163555 6.463720 6.463777 12.792357 2.326699 15.109299 0.000000 4.160678 9.842614 2.238511 11.583927 4.839596 18.393130 5.859628 18.498671 2.742104 12.035204 6.382725 7.444830 4.945009 8.836741 2.753874 11.170326 2.179361 13.448375 3.449924 14.217015 1.091495 14.213848 3.451847 16.283440 3.929510 15.614268 2.179306 15.613785 4.718013 17.763654 6.653343 6.654502 7.450802 7.452066 4.873787 4.875377 9.100609 9.099544 3.752520 11.653249 4.355363 13.789249 0.000000 9.842614 4.160678 11.583927 2.238511 18.393130 4.839597 18.498670 5.859629 12.035204 2.742104 7.444830 6.382725 8.836741 4.945009 11.170326 2.753873 13.448375 2.179361 14.217015 3.449924 14.213847 1.091497 16.283440 3.451847 15.614268 3.929511 15.613784 2.179307 17.763653 4.718014 7.451094 7.451774 6.653669 6.654177 9.099803 9.100350 4.874913 4.874251 11.653250 3.752520 13.789250 4.355362 13.781663 0.000000 6.809294 12.958736 6.468874 14.052010 4.055052 21.104326 2.571537 21.680183 4.600355 15.208847 9.143867 10.614207 8.229134 11.615915 5.911578 14.054190 3.449845 16.547326 2.177786 17.589479 3.932549 16.966642 2.170792 19.299233 1.094649 18.924989 3.435294 18.353350 2.671526 20.755169 9.029551 9.030013 10.879492 10.879976 8.491603 8.492145 11.600571 11.600121 4.666298 15.106697 2.511258 17.404401 5.024030 16.272688 0.000000 12.958735 6.809293 14.052009 6.468873 21.104324 4.055052 21.680181 2.571538 15.208846 4.600353 10.614206 9.143866 11.615914 8.229133 14.054190 5.911578 16.547325 3.449844 17.589478 2.177785 16.966640 3.932547 19.299232 2.170792 18.924988 1.094648 18.353348 3.435294 20.755168 2.671527 10.879631 10.879835 9.029717 9.029845 11.600273 11.600418 8.491947 8.491799 15.106697 4.666297 17.404401 2.511257 16.272688 5.024030 19.752171 0.000000 6.523425 12.354065 4.752419 14.057115 2.420332 20.901210 4.015617 21.009535 4.655821 14.549168 8.838977 9.951224 7.437522 11.323165 5.132411 13.675089 3.435605 15.962290 3.913756 16.724165 2.169692 16.718461 2.171297 18.797362 3.436329 18.122576 1.093510 18.119977 2.759601 20.277607 9.040808 9.042051 9.951248 9.952602 7.358675 7.360219 11.550540 11.549345 5.508475 14.160720 5.010726 16.278664 2.513965 16.266649 4.330503 18.769061 0.000000 12.354066 6.523425 14.057116 4.752419 20.901210 2.420332 21.009535 4.015617 14.549169 4.655821 9.951224 8.838977 11.323166 7.437522 13.675090 5.132411 15.962291 3.435605 16.724166 3.913755 16.718461 2.169692 18.797363 2.171296 18.122577 3.436329 18.119977 1.093510 20.277607 2.759601 9.951560 9.952291 9.041149 9.041710 11.549634 11.550252 7.359779 7.359115 14.160722 5.508475 16.278666 5.010726 16.266650 2.513966 18.769063 4.330502 18.759360 0.000000 9.532196 15.578824 8.046696 17.141271 0.994510 24.085557 2.377546 24.295216 7.400536 17.803694 11.932113 13.159163 10.623481 14.458803 8.215079 16.859617 5.995692 19.210265 5.680641 20.028230 5.182490 19.893235 3.254581 22.041950 4.442029 21.421694 3.776523 21.299101 1.963038 23.522919 12.030646 12.031798 13.206286 13.207534 10.602549 10.603884 14.612863 14.611713 8.013326 17.465406 6.602211 19.618807 5.830877 19.372900 4.592110 22.098143 3.385577 21.882320 0.000000 15.578824 9.532195 17.141271 8.046696 24.085556 0.994509 24.295215 2.377546 17.803694 7.400536 13.159163 11.932112 14.458803 10.623480 16.859617 8.215079 19.210265 5.995692 20.028230 5.680640 19.893234 5.182488 22.041950 3.254580 21.421694 4.442029 21.299100 3.776522 23.522918 1.963037 13.206553 13.207267 12.030938 12.031505 14.611975 14.612601 10.603530 10.602901 17.465407 8.013326 19.618808 6.602211 19.372900 5.830877 22.098144 4.592110 21.882319 3.385576 25.073542 0.000000 C20H20N2O8 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 0 0 396.2225999999997 AuxInfo=1/0/N:11,12,25,27,26,28,19,21,20,22,13,14,23,24,17,18,29,30,15,16,9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,26.1,27.1,28.1/rA:50OOO1O1OOO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s1s11;s2s12;s1s3s9;s2s4s10;s9;s10;s17;s18;s17;s18;;;s19s23;s20s24;s21s23;s22s24;s5s7s23;s6s8s24;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s19;s20;s21;s22;s25;s26;s27;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2270442 0.0206643 0.0203326 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= 24310 NPrTT= 125940 LenC2= 13539 LenP2D= 41991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.97D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 259 263 267 267 267 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1483.03287939001 -1482.66524526357 0.367634126442 -1483.43163160669 -0.766386343121 -1483.53463450763 -0.103002900938 -1483.66477436227 -0.130139854649 -1483.68955965672 -0.024785294448 -1483.69287912609 -0.003319469369 -1483.69321986903 -0.000340742938 -1483.69325716562 -0.000037296595 -1483.69342229549 -0.000165129865 -1483.69342466510 -0.000002369616 -1483.69342295716 0.000001707945 -1483.69342600131 -0.000003044150 -1483.69342612002 -0.000000118715 -1483.69342612509 -0.000000005070 -1483.69342612531 -0.000000000217 -1483.69342612528 0.000000000037 -1483.69342612537 -0.000000000091 -1483.69342613 18 1.476870190053e+03 -8.202204784524e+03 2.875185375856e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370090 IEndB= 370090 NGot= 402653184 MDV= 402415675 LenX= 402415675 LenY= 402299634 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652340 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= 450000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 1.09D+03 2.00D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 3.63D+02 3.95D+00. 150 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 1.65D+00 1.80D-01. 150 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 1.42D-03 3.78D-03. 118 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 3.04D-07 5.75D-05. 17 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 1.58D-11 3.24D-07. 2 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 2.76D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 737 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 522.997 7.131 243.981 -0.014 0.001 117.296 794.856 32.600 561.800 -0.030 0.011 180.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5682S Wed Jan 3 17:59:39 2018 -18.81986 -18.81986 -18.80856 -18.80856 -18.77076 -18.77076 -18.76269 -18.76269 -14.06762 -14.06762 -10.06910 -10.06910 -10.03624 -10.03624 -9.98096 -9.98096 -9.97245 -9.97245 -9.93152 -9.93152 -9.92861 -9.92861 -9.92719 -9.92719 -9.92454 -9.92454 -9.92410 -9.92402 -9.91804 -9.91804 -1.02937 -1.02932 -1.01279 -1.01279 -0.94859 -0.94843 -0.93184 -0.93184 -0.89439 -0.89432 -0.79564 -0.79535 -0.75672 -0.72331 -0.71429 -0.69749 -0.69731 -0.68808 -0.64338 -0.62514 -0.59745 -0.58619 -0.58601 -0.56906 -0.55808 -0.55190 -0.52977 -0.52907 -0.51661 -0.51654 -0.49362 -0.48792 -0.47526 -0.47189 -0.46980 -0.45012 -0.42734 -0.42536 -0.42419 -0.41783 -0.41384 -0.41325 -0.40770 -0.40494 -0.39987 -0.39965 -0.39786 -0.39692 -0.39680 -0.39047 -0.38761 -0.36687 -0.36585 -0.36324 -0.35503 -0.35080 -0.34777 -0.34197 -0.33835 -0.33820 -0.32827 -0.31981 -0.31810 -0.31782 -0.31557 -0.29346 -0.29335 -0.27317 -0.27317 -0.27103 -0.26947 -0.24940 -0.24813 -0.24583 -0.24583 -0.23302 -0.23300 -0.21680 -0.21673 -0.09251 -0.09247 -0.05464 -0.05464 -0.03321 -0.03289 0.01274 0.01280 0.02841 0.02904 0.03987 0.03993 0.04719 0.04947 0.06386 0.07075 0.08738 0.08807 0.10147 0.10148 0.10796 0.10833 0.12542 0.12950 0.13050 0.13674 0.13741 0.14815 0.14907 0.14959 0.15178 0.15356 0.16062 0.16303 0.16908 0.17305 0.17397 0.18283 0.18578 0.18823 0.19884 0.19953 0.20673 0.21331 0.21358 0.21996 0.22145 0.23033 0.23385 0.23801 0.23804 0.25044 0.25234 0.25313 0.26609 0.26889 0.27356 0.27513 0.27809 0.28049 0.28205 0.28286 0.28635 0.29283 0.30179 0.30610 0.30908 0.31839 0.31881 0.32779 0.32790 0.33316 0.33626 0.33871 0.34169 0.35421 0.35487 0.35924 0.36450 0.37239 0.37294 0.37311 0.37849 0.37879 0.38411 0.38921 0.39981 0.40677 0.40705 0.40984 0.41358 0.41823 0.42014 0.42149 0.42451 0.42727 0.43368 0.43417 0.44153 0.46264 0.46570 0.47480 0.47557 0.48787 0.49225 0.49267 0.49301 0.51629 0.51651 0.52727 0.53683 0.56271 0.58201 0.58268 0.59308 0.60092 0.60544 0.60721 0.61473 0.61632 0.63600 0.63906 0.64137 0.64723 0.65500 0.65603 0.65713 0.66974 0.67086 0.70029 0.70030 0.71638 0.71797 0.76109 0.77816 0.78261 0.78725 0.79043 0.79066 0.80397 0.80662 0.81343 0.82112 0.82172 0.82382 0.82882 0.83241 0.83458 0.84157 0.85475 0.87378 0.91116 0.91361 0.91619 0.91681 0.92472 0.93388 0.95106 0.95187 0.95404 0.95768 0.96492 0.96547 0.96580 0.98105 1.00350 1.02435 1.04185 1.04393 1.07861 1.08350 1.09745 1.10551 1.10562 1.10976 1.13509 1.14361 1.16750 1.16956 1.18385 1.18469 1.23036 1.23239 1.26843 1.30457 1.30575 1.34967 1.35383 1.41737 1.42795 1.43738 1.45774 1.46924 1.57818 1.57828 1.65956 1.66535 1.71310 1.71810 1.72168 1.72247 22.25311 22.25445 22.36437 22.36917 22.46126 22.46869 22.46979 22.52465 22.55823 22.55828 22.56115 22.56124 22.60101 22.63521 22.63571 22.64144 22.70955 22.70956 22.76250 22.76252 31.47388 31.47522 41.46077 41.46078 41.49447 41.49872 41.51823 41.51887 41.54502 41.54502 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 49 50 O O O O 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 -0.308943 -0.308943 -0.259680 -0.259679 -0.442797 -0.442796 -0.256971 -0.256971 -0.459314 -0.459315 -0.386350 -0.386350 -0.262473 -0.262473 0.257789 0.257789 0.495663 0.495663 -0.440555 -0.440554 -0.342576 -0.342575 0.264285 0.264285 -0.335187 -0.335188 -0.321769 -0.321769 0.105156 0.105156 0.216161 0.216178 0.216166 0.216173 0.230797 0.230749 0.230767 0.230779 0.334972 0.334972 0.230056 0.230056 0.303270 0.303269 0.272689 0.272690 0.274964 0.274964 0.383885 0.383885 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 27 28 29 30 O O O O 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 -0.308943 -0.308943 -0.259680 -0.259679 -0.058912 -0.058911 -0.256971 -0.256971 -0.124342 -0.124343 0.045989 0.045989 0.199073 0.199073 0.257789 0.257789 0.495663 0.495663 -0.210498 -0.210498 -0.039306 -0.039306 0.264285 0.264285 -0.062498 -0.062498 -0.046805 -0.046805 0.105156 0.105156 0.00000 1.94363171e-06 5.02145529e-06 1.70990485e-03 5.22997352e+02 7.13098438e+00 2.43981362e+02 -1.44918750e-02 1.40191326e-03 1.17296336e+02 -8.1575 -6.7078 -0.0019 0.0012 0.0017 1.1621 2.1074 10.0180 13.4718 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 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|A|A|A|A|A|A -6.7078 10.0180 13.4718 18.0916 44.5932 44.9328 50.8127 60.3754 62.0292 82.1154 83.6849 86.1956 95.7758 96.0733 102.2181 121.9945 135.8387 144.1189 170.9634 181.6049 182.0736 216.5493 221.3315 280.4515 297.7124 299.4535 299.4561 340.7003 344.2129 385.3651 401.9697 412.9084 412.9089 465.7555 469.6045 492.9797 497.4117 503.8998 503.9912 587.3006 587.3180 589.5545 595.1372 627.3993 628.2416 654.7290 654.8789 687.2082 687.2758 698.6208 704.6551 706.7792 707.3491 734.2130 740.7746 755.4012 760.7084 760.7367 798.6441 832.0057 835.4828 842.5210 842.5535 877.5476 877.6234 909.9827 911.4597 921.9720 982.3699 982.3748 996.3357 997.5710 1000.5202 1004.6303 1004.6358 1013.4023 1021.8218 1023.8665 1054.1528 1066.7744 1111.2801 1126.0876 1126.2900 1137.1257 1151.8131 1152.0788 1155.6043 1163.4746 1176.1312 1196.6437 1196.6442 1243.5370 1259.6934 1267.3755 1268.1404 1281.9491 1283.9467 1310.8277 1311.0574 1323.7695 1323.8963 1332.1336 1369.2608 1376.0212 1385.5684 1387.6557 1428.0976 1428.1453 1472.6299 1473.3225 1483.6856 1491.6442 1497.2895 1497.6319 1518.6161 1521.1094 1588.0029 1588.2697 1623.5392 1623.9856 1640.6888 1640.7234 1666.8080 1666.9564 2990.7882 2995.7001 3003.5280 3007.1988 3035.5575 3050.8270 3072.6577 3084.6131 3122.5721 3122.5733 3164.9140 3164.9234 3172.0553 3172.0560 3195.3221 3195.3349 3532.1561 3532.1714 3536.7715 3536.8015 6.0003 6.3871 7.4975 7.6707 8.2523 6.2684 3.4085 10.8189 8.1105 3.4198 5.4816 3.4916 8.6158 6.3676 3.2203 2.8997 4.0393 8.0361 5.0611 6.6971 3.9649 7.0359 8.3719 5.9077 8.6306 4.9928 4.9965 7.2015 5.7714 5.9310 6.0014 2.9560 2.9560 4.9428 5.1739 6.9452 5.9985 2.6702 2.6739 1.2213 1.2212 5.1435 4.9169 7.1330 7.0792 1.4303 1.4334 3.6263 3.6249 7.4906 6.4305 4.0126 3.9947 6.0375 6.3847 1.0665 4.4533 4.4538 1.1413 5.9187 5.7913 1.3837 1.3830 1.5262 1.5269 9.1312 8.1061 1.2082 1.3658 1.3658 5.4485 4.6324 6.6652 1.3376 1.3376 7.1744 2.7582 2.9989 3.4476 3.7989 2.9900 1.3336 1.3316 1.5870 1.6362 1.6173 3.2917 3.4372 1.1755 1.1824 1.1824 1.2244 1.2975 1.9845 1.9299 1.1501 1.0619 1.4540 1.4433 2.8995 2.9341 1.3238 1.9749 2.9366 2.4301 2.0842 4.3548 4.3589 1.0776 1.0960 1.1214 1.2976 2.0122 1.6044 3.0622 3.0978 4.9437 4.8722 6.0570 6.0884 8.5400 8.5528 8.3822 8.3116 1.0601 1.0591 1.0572 1.0565 1.1011 1.1049 1.1095 1.1076 1.0901 1.0901 1.0950 1.0950 1.0902 1.0902 1.0959 1.0959 1.0642 1.0642 1.0761 1.0761 0.0002 0.0004 0.0008 0.0015 0.0097 0.0075 0.0052 0.0232 0.0184 0.0136 0.0226 0.0153 0.0466 0.0346 0.0198 0.0254 0.0439 0.0983 0.0872 0.1301 0.0774 0.1944 0.2416 0.2738 0.4507 0.2638 0.2640 0.4925 0.4029 0.5189 0.5713 0.2969 0.2969 0.6317 0.6723 0.9945 0.8744 0.3995 0.4002 0.2482 0.2482 1.0533 1.0261 1.6543 1.6462 0.3613 0.3622 1.0090 1.0088 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