Gaussian 09 GINC-KIMIK2079 CBGUSER 000213163 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.20359999999977 0 1 AuxInfo=1/0/N:24,20,21,16,18,17,19,12,14,13,15,11,10,8,9,23,22,7,6,5,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:44OOO1O1NNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s2s7;s8;s9;s8;s9;s12;s13;s14;s15;s16s18;s17s19;s1s3s5;s2s4s6;s5;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s5;s6;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3705.inp" -scrdir="/scratch/" chk=000213163.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213163 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 16 16 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 24 24 24 10 22 11 23 22 23 22 24 39 23 40 41 8 9 10 11 12 14 13 15 25 26 27 28 16 29 17 30 18 31 19 32 20 33 21 34 20 35 21 36 37 38 42 43 44 1.4595 1.391 1.4558 1.3897 1.2121 1.2126 1.3948 1.4798 1.0203 1.3867 1.0087 1.009 1.5282 1.5286 1.5498 1.5505 1.4005 1.407 1.4012 1.4063 1.1095 1.1033 1.1065 1.1071 1.4001 1.0883 1.3995 1.0882 1.3951 1.0909 1.3956 1.0903 1.3959 1.0888 1.3964 1.0889 1.3997 1.0893 1.3993 1.0889 1.088 1.0878 1.1085 1.1039 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 22 22 24 23 23 40 8 8 8 9 9 10 7 7 12 7 7 13 1 1 1 7 7 25 2 2 2 7 7 27 8 8 16 9 9 17 8 8 18 9 9 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 3 2 2 4 5 5 5 42 42 43 1 2 5 5 5 6 6 6 7 7 7 7 7 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110.4172 108.8071 112.7309 107.6856 107.9723 109.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 10 10 23 23 23 11 11 24 24 39 39 22 22 22 39 39 39 40 40 41 41 9 9 10 10 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 14 14 7 7 12 12 7 7 15 15 7 7 13 13 8 8 29 29 9 9 30 30 8 8 31 31 9 9 32 32 12 12 33 33 13 13 34 34 14 14 35 35 15 15 36 36 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 22 22 11 11 11 23 23 22 22 22 22 24 24 24 24 24 24 23 23 23 23 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 7 25 26 3 5 7 27 28 4 6 1 3 1 3 42 43 44 42 43 44 2 4 2 4 12 14 12 14 12 14 13 15 13 15 13 15 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 16 29 16 29 18 31 18 31 17 30 17 30 19 32 19 32 20 33 20 33 21 34 21 34 20 35 20 35 21 36 21 36 18 37 18 37 19 38 19 38 16 37 16 37 17 38 17 38 126.1823 4.6302 -114.5792 9.8776 -167.4183 -110.4199 12.8969 131.3294 -4.5839 178.9819 -161.5862 21.2872 -13.1469 169.7264 -30.7274 -148.7106 90.1307 -179.7736 62.2432 -58.9155 -168.6625 15.0419 -10.2419 173.4625 129.2774 -51.841 10.017 -171.1014 -109.1285 69.7531 139.3245 -42.5142 -99.2644 78.8969 19.5991 -162.2396 177.6913 -61.9722 64.0808 57.1764 177.5129 -56.4341 -63.3987 56.9378 -177.0092 58.215 -63.9055 170.2707 178.9551 56.8346 -68.9892 -62.6587 175.2208 49.397 179.4127 -0.0238 0.5385 -178.898 -179.2264 0.3487 -0.3036 179.2714 179.1463 -0.0169 0.9888 -178.1743 -179.0682 1.3594 -0.8497 179.5779 -0.3504 179.7439 179.1019 -0.8037 -0.4648 179.6169 178.7175 -1.2007 -0.1232 179.5222 -179.6999 -0.0545 0.1817 -179.7845 179.7561 -0.21 -0.081 -179.8671 179.8242 0.0381 -0.2139 179.9048 179.7041 -0.1772 0.3164 -179.897 -179.3282 0.4584 0.3543 -179.7643 -179.6796 0.2018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 15007 LenP2D= 47238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.18D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00083 0.00275 0.00452 0.00593 0.00683 0.00791 0.00894 0.01341 0.01524 0.01659 0.01789 0.01834 0.01871 0.01920 0.02045 0.02055 0.02081 0.02089 0.02100 0.02106 0.02110 0.02112 0.02117 0.02117 0.02120 0.02121 0.02127 0.02131 0.02138 0.02226 0.05158 0.05407 0.05536 0.05573 0.05716 0.05775 0.06616 0.07031 0.07147 0.07331 0.07845 0.11215 0.11440 0.13600 0.13729 0.15426 0.15633 0.15789 0.15945 0.15998 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16024 0.16035 0.16070 0.16115 0.16348 0.17282 0.21924 0.21992 0.22000 0.22004 0.22011 0.22331 0.23192 0.23572 0.23589 0.24655 0.25001 0.25019 0.25106 0.25469 0.25839 0.26829 0.27786 0.28749 0.29656 0.30836 0.31208 0.32756 0.32869 0.33084 0.33119 0.33228 0.33338 0.33463 0.34319 0.34722 0.34795 0.34896 0.34940 0.34950 0.34981 0.35043 0.35058 0.35143 0.35228 0.37247 0.39580 0.41473 0.41545 0.41811 0.41820 0.44335 0.44482 0.45006 0.45346 0.45627 0.45868 0.45923 0.46037 0.46117 0.46178 0.46272 0.47386 0.47570 0.48830 0.50460 0.87606 0.98766 RFO step: Lambda=-9.43952032D-08. 1 2 3 0.00156664 0.00000243 0.00000000 0.00000230 0.00000026 0.00000026 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 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 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 2.79457 2.66845 2.79315 2.67096 2.37797 2.37155 2.60057 2.76694 1.92777 2.60067 1.91917 1.92173 2.92871 2.92971 2.93092 2.94101 2.67865 2.68326 2.67805 2.68375 2.08449 2.08774 2.08577 2.08187 2.67381 2.06840 2.67324 2.06784 2.66316 2.07148 2.66432 2.07238 2.66740 2.07132 2.66785 2.07143 2.67347 2.07044 2.67334 2.07097 2.07074 2.07074 2.08170 2.08995 2.08982 2.00452 2.03033 2.13032 2.04646 2.10613 2.07066 2.10171 2.11007 1.92225 1.92509 1.89536 1.89821 1.93391 1.88887 2.14887 2.07159 2.06251 2.15015 2.07085 2.06181 1.87028 1.89506 1.90025 1.94239 1.94513 1.90930 1.90343 1.89798 1.84635 1.95297 1.92959 1.93000 2.10900 2.10842 2.06576 2.10934 2.10703 2.06681 2.11466 2.08518 2.08332 2.11520 2.08314 2.08472 2.10093 2.08681 2.09544 2.10171 2.08729 2.09418 2.09756 2.08887 2.09675 2.09725 2.09009 2.09582 2.08166 2.10089 2.10063 2.08101 2.10113 2.10103 2.16986 1.90062 2.21271 2.18104 1.89930 2.20270 1.88205 1.94406 1.94339 1.89645 1.89609 1.90064 3.00204 0.90221 -1.17514 -0.04645 3.09510 -2.10178 0.03224 2.10567 -0.07828 3.08088 3.13279 -0.00884 -0.03341 3.10815 -0.00193 -2.08128 2.07658 -3.11809 1.08574 -1.03958 3.13676 0.01302 -0.04593 3.11351 2.23196 -0.93262 0.13659 -3.02800 -1.93062 1.18798 2.31481 -0.85710 -1.85683 1.25444 0.21732 -2.95460 3.11402 -1.09976 1.03675 1.00421 3.07362 -1.07306 -1.09799 0.97142 3.10793 1.00451 -1.09602 3.02757 3.11796 1.01743 -1.14217 -1.08544 3.09721 0.93761 3.12717 -0.01601 0.00846 -3.13472 -3.12198 0.02544 -0.00223 -3.13799 3.11425 -0.02607 0.00284 -3.13749 -3.10771 0.05054 0.00511 -3.11983 -0.00862 3.13516 3.13452 -0.00489 -0.00821 3.13425 3.13214 -0.00858 -0.00391 3.13580 3.13186 -0.01162 -0.00774 3.14144 3.11719 -0.01683 0.00233 -3.13874 -3.14146 0.00065 0.00556 -3.14033 -3.13690 0.00039 0.00386 -3.13826 -3.13584 0.00523 0.00231 -3.13498 3.13630 -0.00100 0.00001 0.00005 -0.00002 0.00001 0.00005 0.00005 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00004 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 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0.00062 0.00065 0.00041 0.00045 -0.00097 -0.00085 -0.00078 -0.00066 -0.00075 -0.00063 0.00017 0.00015 0.00026 0.00018 0.00016 0.00027 0.00028 0.00026 0.00037 0.00000 0.00015 0.00019 -0.00025 -0.00009 -0.00006 -0.00029 -0.00013 -0.00010 -0.00002 0.00001 -0.00006 -0.00002 -0.00002 0.00009 0.00001 0.00012 0.00006 0.00001 -0.00006 -0.00010 -0.00006 -0.00006 0.00006 0.00005 0.00005 0.00004 0.00001 0.00001 0.00002 0.00002 0.00007 0.00007 0.00004 0.00006 -0.00007 -0.00005 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00005 0.00001 -0.00004 0.00001 0.00004 0.00001 0.00004 -0.00005 0.00000 -0.00007 -0.00001 -0.00001 -0.00003 -0.00004 -0.00006 0.00003 0.00015 -0.00009 0.00010 0.00005 0.00008 -0.00002 0.00000 0.00002 -0.00006 -0.00001 0.00001 0.00006 -0.00007 0.00010 0.00001 0.00005 -0.00002 -0.00006 0.00003 0.00001 -0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00005 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00014 0.00003 -0.00001 -0.00016 0.00013 -0.00002 -0.00010 0.00008 -0.00011 0.00028 0.00005 -0.00010 -0.00021 0.00010 0.00009 -0.00004 -0.00005 0.00009 -0.00010 0.00001 0.00022 -0.00014 -0.00028 0.00003 0.00002 0.00014 0.00000 0.00002 0.00009 -0.00008 -0.00004 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00004 0.00003 -0.00022 0.00022 0.00014 -0.00015 -0.00002 -0.00125 -0.00133 -0.00125 0.00060 0.00070 -0.00042 -0.00051 -0.00043 0.00062 0.00049 0.00075 0.00085 -0.00080 -0.00070 -0.00491 -0.00498 -0.00495 -0.00330 -0.00337 -0.00334 0.00088 0.00075 -0.00017 -0.00030 0.00103 0.00115 0.00104 0.00116 0.00074 0.00086 -0.00140 -0.00124 -0.00119 -0.00102 -0.00126 -0.00109 -0.00012 -0.00015 0.00007 -0.00009 -0.00012 0.00009 0.00016 0.00013 0.00034 0.00042 0.00044 0.00051 0.00019 0.00021 0.00028 0.00000 0.00002 0.00009 0.00001 -0.00001 -0.00011 -0.00013 -0.00001 -0.00001 0.00010 0.00010 0.00017 0.00010 0.00001 -0.00006 -0.00016 -0.00012 0.00000 0.00003 0.00004 0.00004 0.00005 0.00005 -0.00003 -0.00002 0.00004 0.00005 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00000 -0.00003 -0.00003 0.00005 -0.00003 0.00005 -0.00003 0.00004 0.00001 0.00003 0.00000 -0.00006 0.00002 -0.00005 0.00003 -0.00003 0.00000 -0.00002 0.00000 2.79460 2.66860 2.79306 2.67106 2.37802 2.37163 2.60055 2.76693 1.92779 2.60061 1.91917 1.92174 2.92877 2.92964 2.93102 2.94102 2.67870 2.68324 2.67799 2.68378 2.08450 2.08768 2.08578 2.08188 2.67379 2.06838 2.67326 2.06786 2.66316 2.07148 2.66428 2.07240 2.66740 2.07132 2.66782 2.07143 2.67345 2.07045 2.67337 2.07096 2.07074 2.07073 2.08171 2.08989 2.08988 2.00466 2.03036 2.13032 2.04630 2.10627 2.07064 2.10161 2.11016 1.92214 1.92537 1.89541 1.89810 1.93370 1.88896 2.14896 2.07154 2.06246 2.15024 2.07075 2.06182 1.87050 1.89491 1.89998 1.94242 1.94515 1.90944 1.90343 1.89800 1.84644 1.95288 1.92955 1.93002 2.10901 2.10844 2.06573 2.10932 2.10706 2.06680 2.11470 2.08515 2.08332 2.11522 2.08312 2.08473 2.10095 2.08681 2.09542 2.10173 2.08725 2.09421 2.09756 2.08887 2.09675 2.09723 2.09011 2.09582 2.08165 2.10090 2.10064 2.08101 2.10114 2.10102 2.16985 1.90060 2.21273 2.18102 1.89928 2.20274 1.88208 1.94384 1.94360 1.89660 1.89594 1.90062 3.00079 0.90088 -1.17640 -0.04586 3.09580 -2.10220 0.03173 2.10524 -0.07766 3.08137 3.13354 -0.00799 -0.03421 3.10744 -0.00685 -2.08627 2.07164 -3.12139 1.08237 -1.04291 3.13764 0.01377 -0.04610 3.11321 2.23299 -0.93148 0.13763 -3.02683 -1.92988 1.18884 2.31341 -0.85834 -1.85801 1.25342 0.21606 -2.95569 3.11390 -1.09991 1.03681 1.00412 3.07350 -1.07297 -1.09783 0.97155 3.10827 1.00493 -1.09558 3.02808 3.11815 1.01764 -1.14189 -1.08544 3.09723 0.93770 3.12718 -0.01601 0.00835 -3.13484 -3.12199 0.02543 -0.00213 -3.13789 3.11442 -0.02597 0.00285 -3.13755 -3.10787 0.05041 0.00511 -3.11980 -0.00859 3.13519 3.13457 -0.00484 -0.00824 3.13423 3.13219 -0.00853 -0.00392 3.13578 3.13184 -0.01165 -0.00773 3.14144 3.11716 -0.01685 0.00238 -3.13877 -3.14141 0.00062 0.00560 -3.14032 -3.13687 0.00039 0.00379 -3.13824 -3.13590 0.00526 0.00228 -3.13498 3.13627 -0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.009955 0.001567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.934840e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 24 24 24 10 22 11 23 22 23 22 24 39 23 40 41 8 9 10 11 12 14 13 15 25 26 27 28 16 29 17 30 18 31 19 32 20 33 21 34 20 35 21 36 37 38 42 43 44 1.4788 1.4121 1.4781 1.4134 1.2584 1.255 1.3762 1.4642 1.0201 1.3762 1.0156 1.0169 1.5498 1.5503 1.551 1.5563 1.4175 1.4199 1.4172 1.4202 1.1031 1.1048 1.1037 1.1017 1.4149 1.0946 1.4146 1.0943 1.4093 1.0962 1.4099 1.0967 1.4115 1.0961 1.4118 1.0962 1.4147 1.0956 1.4147 1.0959 1.0958 1.0958 1.1016 1.106 1.1059 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 10 11 22 22 24 23 23 40 8 8 8 9 9 10 7 7 12 7 7 13 1 1 1 7 7 25 2 2 2 7 7 27 8 8 16 9 9 17 8 8 18 9 9 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 3 2 2 4 5 5 5 42 42 43 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 22 23 24 39 39 40 41 41 9 10 11 10 11 11 12 14 14 13 15 15 7 25 26 25 26 26 7 27 28 27 28 28 16 29 29 17 30 30 18 31 31 19 32 32 20 33 33 21 34 34 20 35 35 21 36 36 18 37 37 19 38 38 3 5 5 4 6 6 42 43 44 43 44 44 114.8507 116.3293 122.0585 117.2537 120.6726 118.6399 120.4191 120.8983 110.1369 110.2994 108.5964 108.7592 110.8048 108.2241 123.1211 118.6933 118.173 123.1943 118.6509 118.1329 107.1593 108.5787 108.8765 111.2909 111.4479 109.395 109.0588 108.7461 105.7879 111.8967 110.5576 110.5809 120.837 120.8036 118.3594 120.8563 120.7242 118.4195 121.1613 119.4721 119.3657 121.1922 119.3552 119.4457 120.3746 119.5656 120.0597 120.4192 119.5929 119.9879 120.1813 119.6834 120.1352 120.1637 119.7535 120.0814 119.2706 120.372 120.3574 119.2333 120.386 120.3802 124.3237 108.8973 126.779 124.9642 108.8221 126.2052 107.8333 111.3863 111.3479 108.6587 108.6378 108.8987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 22 22 22 10 10 23 23 23 11 11 24 24 39 39 22 22 22 39 39 39 40 40 41 41 9 9 10 10 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 14 14 7 7 12 12 7 7 15 15 7 7 13 13 8 8 29 29 9 9 30 30 8 8 31 31 9 9 32 32 12 12 33 33 13 13 34 34 14 14 35 35 15 15 36 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 10 22 22 11 11 11 23 23 22 22 22 22 24 24 24 24 24 24 23 23 23 23 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 7 25 26 3 5 7 27 28 4 6 1 3 1 3 42 43 44 42 43 44 2 4 2 4 12 14 12 14 12 14 13 15 13 15 13 15 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 16 29 16 29 18 31 18 31 17 30 17 30 19 32 19 32 20 33 20 33 21 34 21 34 20 35 20 35 21 36 21 36 18 37 18 37 19 38 19 38 16 37 16 37 17 38 17 172.0043 51.6931 -67.3308 -2.6616 177.3364 -120.4231 1.8471 120.6458 -4.4852 176.5217 179.4955 -0.5066 -1.9143 178.0836 -0.1106 -119.2488 118.9795 -178.6535 62.2083 -59.5634 179.7232 0.7458 -2.6315 178.3911 127.882 -53.4354 7.826 -173.4914 -110.6161 68.0664 132.629 -49.1085 -106.3882 71.8743 12.4516 -169.2858 178.42 -63.0118 59.4012 57.5371 176.1053 -61.4818 -62.9101 55.6581 178.071 57.5544 -62.7973 173.4669 178.6462 58.2944 -65.4414 -62.1911 177.4572 53.7214 179.1738 -0.9171 0.4849 -179.6061 -178.8763 1.4579 -0.128 -179.7938 178.4335 -1.4938 0.1625 -179.7648 -178.0586 2.8956 0.2927 -178.7531 -0.4941 179.6312 179.5947 -0.28 -0.4704 179.5793 179.4586 -0.4918 -0.2239 179.6683 179.4422 -0.6656 -0.4433 179.991 178.6016 -0.9641 0.1334 -179.8366 -179.9925 0.0375 0.3186 -179.9277 -179.7312 0.0225 0.2211 -179.8089 -179.6706 0.2994 0.1323 -179.6214 179.6966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.20359999999977 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0.24569 0.50601 0.22701 0.51448 0.24922 0.52258 0.23299 0.52237 0.24032 0.51830 0.23032 0.51858 0.21996 0.52009 0.25309 0.52012 0.25318 0.51923 0.25097 0.51975 0.25132 0.51972 0.24939 0.51979 0.24874 0.49270 0.18584 0.49466 0.17771 0.49270 0.17404 0.50368 0.22876 0.51231 0.25757 0.51338 0.25980 1.5114 -0.8391 1.0529 2.0241 -119.3363 -130.6320 -141.2786 -6.5275 -12.8458 6.9188 11.0793 -0.2164 -10.8630 -6.5275 -12.8458 6.9188 75.3540 19.1664 1.9997 -35.0039 8.3087 -0.6913 0.7011 -23.2490 8.0109 -19.1689 -4333.9012 -3195.7342 -1289.6165 88.4877 -16.1804 -156.4321 -126.0783 -64.6817 -183.0009 -1499.8991 -1104.8318 -876.5142 -33.7431 -78.2860 -19.5350 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:24,20,21,16,18,17,19,12,14,13,15,11,10,8,9,23,22,7,6,5,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:44OOO1O1NNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s2s7;s8;s9;s8;s9;s12;s13;s14;s15;s16s18;s17s19;s1s3s5;s2s4s6;s5;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s5;s6;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.533142 0.000000 2.362490 4.777101 0.000000 5.619439 2.367631 7.128111 0.000000 2.268597 5.343544 2.356051 7.468980 0.000000 5.675764 2.268664 6.408518 2.347181 7.297325 0.000000 2.438403 2.471660 4.271212 3.943443 4.696282 4.536340 0.000000 3.819801 2.885230 5.211462 3.822817 6.080150 4.329767 1.549809 0.000000 2.846794 3.847907 4.969965 4.930983 4.867558 5.951282 1.550336 2.541613 0.000000 1.478821 2.927847 2.760309 4.992964 3.623960 4.929114 1.550977 2.544654 2.521037 0.000000 2.898273 1.478070 4.780417 2.805344 4.878421 3.634799 1.556315 2.522378 2.557273 2.517420 0.000000 4.347642 3.440462 5.099340 4.584088 6.479102 4.417622 2.609963 1.417483 3.717349 2.880471 3.574124 0.000000 3.332458 4.372822 5.661765 5.168134 4.957266 6.506226 2.611052 3.746874 1.417161 3.539269 2.905517 5.027308 0.000000 4.985550 3.616013 6.589055 3.638491 7.248942 4.729629 2.555619 1.419919 3.026003 3.865039 3.129826 2.434332 3.963810 0.000000 3.647017 5.013661 5.417112 6.074041 5.518486 7.001989 2.555740 2.990053 1.420178 3.166126 3.870891 3.879676 2.433768 3.381127 0.000000 5.761727 4.478747 6.388202 5.110129 7.881003 4.900650 3.905376 2.463212 4.869020 4.292759 4.744555 1.414920 6.159108 2.813421 4.848036 0.000000 4.384704 5.785907 6.623927 6.431753 5.671836 7.898077 3.905966 4.893234 2.462903 4.715278 4.315936 6.142565 1.414616 4.941106 2.812597 7.188930 0.000000 6.254748 4.609225 7.629447 4.274011 8.522595 5.177613 3.866745 2.464376 4.362317 5.005754 4.413843 2.818734 5.323032 1.409282 4.460422 2.438578 6.191207 0.000000 4.622699 6.283077 6.407832 7.182331 6.161562 8.310451 3.867700 4.340535 2.465513 4.436738 5.016911 5.242209 2.818942 4.490129 1.409899 6.101532 2.438256 5.470452 0.000000 6.588420 4.982866 7.550273 4.979293 8.807023 5.263448 4.404154 2.855278 5.138160 5.185280 5.093463 2.452384 6.290375 2.447909 5.099909 1.411529 7.217771 1.414741 6.208611 0.000000 4.941488 6.615394 6.960665 7.343589 6.237435 8.711577 4.405416 5.142292 2.856285 5.088410 5.203619 6.240877 2.452871 5.171110 2.448165 7.173458 1.411765 6.264545 1.414671 7.191525 0.000000 1.412082 4.444785 1.258369 6.699249 1.376162 6.360764 3.741503 4.970925 4.204602 2.436403 4.132202 5.205587 4.660750 6.243702 4.811244 6.589268 5.579287 7.434823 5.698330 7.590363 6.046612 0.000000 4.929461 1.413411 6.137438 1.254971 6.717581 1.376216 3.533327 3.491358 4.807291 4.249068 2.456745 3.996805 5.243217 3.765547 5.943338 4.669138 6.612720 4.465737 7.180875 4.882442 7.476005 5.852106 0.000000 3.668221 6.569256 2.916102 8.746689 1.464199 8.351063 6.102824 7.426621 6.308445 4.910158 6.260502 7.684562 6.389890 8.648162 6.868071 9.057701 7.012766 9.886023 7.443470 10.075642 7.516692 2.485304 7.919865 0.000000 2.107870 2.543011 2.588408 4.794577 3.923034 4.237768 2.205606 2.830056 3.496389 1.103066 2.733545 2.794344 4.469486 4.201709 4.185471 4.140033 5.726549 5.193302 5.502355 5.176072 6.167485 2.635991 3.834560 5.051031 0.000000 2.112961 3.921095 2.837474 5.881801 3.972136 5.779959 2.208883 2.803867 2.791182 1.104782 3.498950 2.847452 3.982370 4.121158 2.905841 4.162844 4.948279 5.120109 4.124682 5.143838 5.013723 2.757806 5.165747 5.144006 1.801852 0.000000 3.881729 2.109865 5.870824 2.281877 5.822202 3.823853 2.218467 2.809516 2.816451 3.500092 1.103743 4.036889 2.896992 2.879941 4.110632 5.002559 4.204389 4.118946 5.119308 5.043481 5.164442 5.172388 2.469916 7.224443 3.776486 4.381113 0.000000 2.486707 2.069893 4.469962 3.520839 4.119735 4.221854 2.199984 3.489026 2.853217 2.707793 1.101676 4.478112 2.822151 4.163342 4.233166 5.735246 4.175279 5.487198 5.232741 6.165581 5.216933 3.627715 3.143285 5.480947 2.977152 3.751251 1.812963 0.000000 3.948174 3.549392 4.238877 5.145881 5.890848 4.581556 2.847462 2.190056 4.040308 2.497241 3.828284 1.094552 5.357416 3.437743 4.204556 2.161322 6.494511 3.912911 5.576932 3.430964 6.594827 4.549231 4.336885 6.977364 2.183490 2.345442 4.531404 4.549257 0.000000 3.394067 3.968932 5.748380 4.646751 4.869680 6.050566 2.847574 4.086717 2.188675 3.771112 2.528677 5.387405 1.094255 4.300933 3.436576 6.548429 2.161468 5.683002 3.912836 6.680232 3.431481 4.686477 4.766531 6.285242 4.529097 4.460082 2.429829 2.196746 5.691218 0.000000 5.098405 3.838256 6.989194 3.546109 7.297692 5.109945 2.733682 2.179303 2.794641 4.235789 3.033867 3.430158 3.374303 1.096179 3.320384 3.909546 4.255323 2.168593 4.218047 3.436593 4.626053 6.455260 3.947075 8.742449 4.715058 4.604036 2.474434 3.956717 4.351252 3.653821 0.000000 3.928316 5.123400 5.311000 6.278947 5.858617 6.940621 2.731878 2.715865 2.178658 3.108472 4.231456 3.242282 3.429267 3.254358 1.096655 4.095706 3.909067 4.108848 2.170406 4.475635 3.437766 4.953984 6.030840 7.141045 3.997767 2.565996 4.570627 4.742292 3.532423 4.349341 3.531164 0.000000 6.374329 5.198260 6.629645 5.950862 8.365121 5.378353 4.783670 3.450492 5.797041 4.898568 5.630411 2.175753 7.128514 3.909483 5.695381 1.096096 8.156110 3.434988 6.935724 2.178028 8.081372 7.021853 5.388574 9.432831 4.598903 4.655086 5.983164 6.570607 2.475691 7.523534 5.005619 4.839442 0.000000 5.078925 6.396486 7.335360 6.874917 6.092548 8.469097 4.784747 5.832378 3.450361 5.589453 4.925249 7.126985 2.175822 5.804318 3.908712 8.177741 1.096153 7.051308 3.434340 8.152714 2.177517 6.205511 7.152906 7.365676 6.555870 5.916529 4.709774 4.632574 7.480533 2.476746 5.008512 5.005154 9.166147 0.000000 7.154451 5.394788 8.657529 4.624882 9.419444 5.818062 4.727005 3.451543 5.027846 5.983951 5.126877 3.914309 5.806491 2.171575 5.102101 3.434541 6.538493 1.095631 5.926760 2.181344 6.601272 8.392470 5.067985 10.813687 6.217388 6.124799 4.627606 6.179919 5.008517 6.142954 2.489421 4.861892 4.345442 7.312032 0.000000 5.441849 7.183299 6.984892 8.090893 6.888121 9.144682 4.728575 4.991685 3.453281 5.166867 5.992470 5.702870 3.914812 5.109233 2.173114 6.412169 3.434272 5.893674 1.095908 6.504963 2.180933 6.395314 8.069647 8.083936 6.203989 4.657046 6.113567 6.259666 6.017964 5.008743 4.951326 2.492934 7.154846 4.344570 6.314183 0.000000 7.667770 5.958098 8.531613 5.748024 9.872733 5.956675 5.499852 3.951068 6.195217 6.248920 6.147502 3.446730 7.327677 3.442169 6.073150 2.181117 8.199169 2.183857 7.101472 1.095791 8.108034 8.635326 5.713810 11.119305 6.191130 6.158064 6.041873 7.229489 4.333194 7.724847 4.341761 5.404697 2.514613 9.123990 2.518604 7.301347 0.000000 5.917735 7.694127 7.868664 8.342845 7.006716 9.784697 5.501100 6.199739 3.952068 6.142159 6.267666 7.274620 3.447109 6.148651 3.442680 8.150579 2.181476 7.163495 2.184034 8.108661 1.095786 6.939425 8.531511 8.201759 7.230534 6.011224 6.179106 6.234120 7.632221 4.333721 5.561567 4.343488 9.044388 2.513919 7.409904 2.518153 8.975139 0.000000 2.340610 5.352479 3.226204 7.283128 1.020135 7.419493 4.588653 6.077445 4.521333 3.815136 4.659533 6.687814 4.341217 7.108707 5.259863 8.101464 4.948105 8.449056 5.765427 8.893596 5.631344 2.054325 6.681278 2.169908 4.290384 4.254874 5.478820 3.794762 6.249057 4.188430 7.005639 5.781061 8.698307 5.246403 9.268730 6.567233 9.980200 6.354868 0.000000 6.677569 3.216653 7.407124 2.607127 8.295224 1.015583 5.418853 5.066201 6.785980 5.907987 4.492495 5.120751 7.303043 5.260185 7.817300 5.381462 8.668617 5.508013 9.105967 5.572228 9.491917 7.374767 2.065233 9.335077 5.228628 6.730932 4.506054 5.104071 5.375449 6.822313 5.616687 7.743742 5.809324 9.205231 6.012076 9.928548 6.120334 10.550427 8.397730 0.000000 5.401418 2.392461 5.776102 3.240275 6.880262 1.016936 4.593787 4.461741 6.095806 4.658565 3.866430 4.318872 6.753449 5.125683 7.089702 4.883604 8.164864 5.604846 8.442947 5.502052 8.924612 5.890114 2.084550 7.826905 3.798509 5.461657 4.312226 4.352693 4.241229 6.349885 5.622579 6.946876 5.211502 8.786759 6.371042 9.242658 6.212102 10.013800 7.133933 1.768125 0.000000 3.912280 6.647674 2.446259 8.932772 2.084540 8.274049 6.273445 7.451412 6.660995 4.912682 6.529717 7.503883 6.953364 8.760159 7.141688 8.821094 7.670776 9.910099 7.833458 9.944263 8.086680 2.534738 7.995001 1.101590 4.882176 5.041157 7.564765 5.875572 6.680260 6.905983 8.988302 7.250639 9.074152 8.135371 10.894240 8.407169 10.947939 8.821748 3.016747 9.254445 7.640041 0.000000 4.288027 6.800363 3.674393 8.888538 2.132607 8.458409 6.663676 8.029206 6.932952 5.572797 6.574623 8.342779 6.873419 9.210568 7.644677 9.722036 7.530169 10.472928 8.233302 10.709877 8.185976 3.216166 8.074633 1.105955 5.615278 5.965612 7.496808 5.694701 7.663090 6.602090 9.249366 7.984501 10.119022 7.765642 11.375525 8.947464 11.760495 8.867770 2.586463 9.404274 7.947113 1.793372 0.000000 4.291536 7.455707 3.667034 9.596185 2.132081 9.334285 6.710365 8.047414 6.695002 5.554792 6.999581 8.339080 6.709389 9.234827 7.097393 9.706983 7.126239 10.484648 7.484822 10.703568 7.503608 3.214157 8.827746 1.105887 5.844365 5.641178 7.920253 6.220876 7.652055 6.709811 9.287609 7.404782 10.089950 7.433575 11.392714 8.037268 11.747557 8.066724 2.571721 10.328137 8.838422 1.793083 1.799558 0.000000 0.2628790 0.1837549 0.1429413 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= 268 269 270 271 271 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14850 LenP2D= 46401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.30D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 271 272 272 272 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1106.46129911937 -1106.41499573286 0.046303386513 -1106.76256918531 -0.347573452450 -1106.76316442772 -0.000595242418 -1106.88756349123 -0.124399063501 -1106.91873232998 -0.031168838756 -1106.91939669860 -0.000664368617 -1106.91956844027 -0.000171741673 -1106.91957842816 -0.000009987887 -1106.91968333506 -0.000104906901 -1106.91968753510 -0.000004200042 -1106.91968485686 0.000002678239 -1106.91968868044 -0.000003823573 -1106.91968878644 -0.000000106007 -1106.91968878912 -0.000000002679 -1106.91968878926 -0.000000000140 -1106.91968878936 -0.000000000095 -1106.91968879 17 1.102606871774e+03 -6.817052454640e+03 2.491406764612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.94643511e-01 -3.30122234e-01 4.14239458e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 7 7 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 -0.000438121 -0.009485991 -0.006934181 0.007595041 0.004140769 0.009114809 -0.003104485 0.052597700 0.035963817 -0.038585547 -0.017643532 -0.045480606 0.010975847 0.009964606 0.018168932 -0.004968367 -0.005047208 0.000101598 0.001870417 -0.000588526 0.000793449 0.007149250 -0.001171417 -0.002546793 -0.002109058 0.006976954 0.001174836 -0.002580446 -0.000886114 0.004855634 0.011395478 -0.001484308 -0.001168384 0.003041320 0.002901228 0.005017473 0.003364839 0.003019781 -0.004141230 0.000114436 -0.001493014 -0.004896865 -0.002307050 -0.000055642 0.004576462 -0.002331311 0.003742995 0.009377804 0.005723430 -0.000729890 -0.008044410 -0.005875633 -0.003120127 -0.007437747 -0.003335441 -0.007233877 0.005825961 -0.009790881 0.000657739 0.002443887 0.001560280 -0.009714439 -0.003141815 0.015613650 -0.043465449 -0.041591188 0.025806424 0.031606231 0.037241832 -0.001436538 0.006441814 -0.008577377 0.001789761 -0.004159169 -0.001120246 -0.007697188 0.001696055 0.001097737 0.000864977 0.000001176 0.002219398 -0.003170385 -0.006081327 -0.002055578 0.003269829 0.000487226 0.002372882 0.000737714 0.003170137 -0.001959614 0.001154120 -0.001333402 -0.002389764 -0.002542885 0.001283062 0.002459542 -0.001478949 0.001856686 0.004529375 0.002816795 -0.001078673 -0.004072973 -0.002962172 -0.001094274 -0.002907900 -0.001904536 -0.003704391 0.002461766 -0.005202641 0.000469467 0.001524466 0.000853867 -0.005138830 -0.001846909 -0.006073647 -0.001179544 -0.001355368 -0.006077671 0.003407735 -0.005602113 0.008066096 -0.000725959 0.004874672 -0.002847788 -0.005319942 -0.001899960 0.001651499 0.000121301 0.000697795 0.001405668 -0.002607614 0.002276892 0.052597700 0.011517223 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1106.93637794947 -1106.93667900441 -0.000301054942 -1106.93667823172 0.000000772698 -1106.93668039029 -0.000002158575 -1106.93668574997 -0.000005359681 -1106.93668727763 -0.000001527658 -1106.93668214672 0.000005130914 -1106.93668967434 -0.000007527625 -1106.93668987152 -0.000000197183 -1106.93668987279 -0.000000001263 -1106.93668987292 -0.000000000136 -1106.93668987295 -0.000000000029 -1106.93668987 12 1.101553884360e+03 -6.717133029048e+03 2.442097871564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794558 -18.794403 -18.741812 -18.739844 -14.029949 -14.024525 -10.046005 -10.039887 -9.950440 -9.948903 -9.936007 -9.931590 -9.918091 -9.916830 -9.906269 -9.905484 -9.905168 -9.905054 -9.904725 -9.903937 -9.903832 -9.902744 -9.902134 -9.900238 -1.002007 -1.000319 -0.923456 -0.919988 -0.850445 -0.836164 -0.791007 -0.771484 -0.739913 -0.676448 -0.675172 -0.670971 -0.668162 -0.655512 -0.626102 -0.582489 -0.555846 -0.545987 -0.538263 -0.533104 -0.531965 -0.507305 -0.500802 -0.488372 -0.471031 -0.463012 -0.450841 -0.433712 -0.429388 -0.417065 -0.411838 -0.408301 -0.399714 -0.394601 -0.393337 -0.384333 -0.380343 -0.376789 -0.371263 -0.368949 -0.364069 -0.358266 -0.350618 -0.348063 -0.334627 -0.323587 -0.316068 -0.314153 -0.305128 -0.302094 -0.297807 -0.292845 -0.280223 -0.246285 -0.241624 -0.234372 -0.228911 -0.227090 -0.226088 -0.223047 -0.222006 -0.216431 -0.211014 -0.041067 -0.039769 -0.036665 -0.029973 -0.001179 0.000227 0.040898 0.045986 0.072891 0.079090 0.085868 0.089109 0.092893 0.099804 0.103962 0.107495 0.116140 0.117852 0.128851 0.132953 0.138064 0.139605 0.141106 0.141541 0.145131 0.148425 0.151971 0.154040 0.171636 0.172850 0.177689 0.186195 0.188496 0.192153 0.206467 0.207853 0.215900 0.220430 0.226825 0.228761 0.236198 0.241865 0.246142 0.253915 0.260616 0.264566 0.267511 0.271466 0.277577 0.279368 0.281441 0.283539 0.291250 0.306875 0.315272 0.320358 0.332661 0.338458 0.342654 0.347572 0.355116 0.360597 0.364265 0.364354 0.369807 0.372507 0.375776 0.381179 0.384013 0.394594 0.397124 0.405098 0.411484 0.418488 0.419045 0.422923 0.428791 0.430952 0.435598 0.439812 0.447609 0.456914 0.466650 0.471235 0.477630 0.485813 0.493183 0.497054 0.505713 0.513345 0.513957 0.518064 0.530404 0.556360 0.573978 0.578009 0.587247 0.593854 0.602885 0.603321 0.614576 0.617422 0.621589 0.629286 0.635523 0.638564 0.651236 0.666058 0.686574 0.714733 0.721247 0.727277 0.737447 0.750067 0.764548 0.784083 0.804769 0.816303 0.822943 0.829333 0.841406 0.862424 0.880107 0.889787 0.893399 0.907510 0.918475 0.928646 0.929938 0.938331 0.949213 0.953755 0.967064 0.976704 0.986588 0.996290 1.025257 1.038842 1.045637 1.051126 1.060333 1.062409 1.078060 1.087036 1.102146 1.118681 1.137779 1.149810 1.155008 1.172148 1.181766 1.207002 1.220170 1.237975 1.274334 1.302463 1.314896 1.331185 1.368833 1.392230 1.441044 1.452465 1.504689 1.525970 1.533021 1.659055 1.679672 1.756257 1.810986 22.306365 22.362274 22.376905 22.400970 22.537171 22.544028 22.560161 22.567434 22.573942 22.584085 22.612467 22.658346 22.686735 22.697229 22.698703 22.767908 22.784610 22.792510 31.445131 31.470222 41.527063 41.536545 41.542004 41.549315 29.116066 29.115956 29.117644 29.117884 22.046370 22.046081 15.960541 15.959457 15.957361 15.957101 15.956444 15.958250 15.954761 15.954630 15.955441 15.955500 15.956095 15.954413 15.955302 15.954194 15.956114 15.955567 15.954144 15.954078 2.406773 2.426182 2.736951 2.775783 2.052915 2.072491 1.484554 1.493123 1.539337 1.572679 1.592050 1.637956 1.641510 1.679952 1.658566 1.646842 1.534302 1.528331 1.528661 1.615476 1.620819 1.488147 1.509918 1.482603 1.240346 1.192607 1.366992 1.383659 1.388252 1.446551 1.434190 1.353103 1.414566 1.343210 1.306520 1.917829 2.097343 1.549475 1.252828 1.321649 1.433317 1.481273 1.384396 1.459728 1.470491 1.074391 1.137166 1.761003 1.613301 1.579826 1.601204 1.478281 1.736779 2.303948 2.168961 1.903397 1.461536 2.130499 1.736562 1.253446 1.904233 1.913994 1.284775 1.424266 1.365021 1.424729 1.443898 2.418587 2.398450 1.877102 1.965999 1.606355 1.634406 1.358931 1.478673 1.618498 1.405896 1.344722 1.325285 1.608014 1.533249 1.447957 1.295950 1.255317 1.205388 1.325947 1.231102 1.049603 1.496873 1.254399 1.895448 1.559159 1.052687 1.554672 1.451775 1.598911 1.724207 1.043504 1.340273 1.418008 1.496312 1.245094 1.338778 1.677358 1.522395 1.541377 1.293594 1.381719 1.447126 1.513527 1.914574 1.545256 1.814059 1.545539 1.514205 1.530098 1.595937 1.641718 1.748064 1.806093 1.468538 1.685506 1.916780 1.644164 1.924666 1.699968 2.001356 1.737509 1.916835 1.602677 1.522189 1.729804 1.703908 1.784949 1.912750 2.092275 1.945310 1.943525 1.913024 1.960082 1.919403 1.810774 2.165927 2.051107 1.917052 1.980518 2.149831 2.073003 2.337372 2.108692 2.571830 2.117709 2.686560 2.652656 2.236711 2.118850 2.104113 2.073400 1.933607 2.428964 2.048959 2.355480 2.239263 2.381969 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13235 0.85936 0.94375 0.90230 0.97180 1.27101 1.18584 0.19271 0.45378 0.40821 1.13235 0.85937 0.94375 0.89866 1.14141 1.05811 1.22952 0.32441 0.27983 0.43935 1.13252 0.85921 0.97275 0.85318 1.27873 1.07166 1.03435 0.44461 0.37820 0.26665 1.13252 0.85920 0.97350 0.85062 1.13260 1.20622 1.04577 0.37473 0.40932 0.29778 1.15908 0.83131 0.81944 0.68967 0.94467 1.15566 1.02894 0.08977 0.41696 0.24395 1.15906 0.83138 0.82309 0.71038 1.08397 1.00494 1.06966 0.34470 0.25659 0.33089 1.17432 0.81368 0.71876 0.62558 0.86790 0.86674 0.86398 0.01393 0.01719 -0.01571 1.17440 0.81383 0.74796 0.45461 0.88554 0.79769 0.89419 -0.14410 0.13052 -0.17903 1.17441 0.81385 0.75020 0.44254 0.79305 0.88612 0.89529 0.13151 -0.15776 -0.19694 1.17440 0.81402 0.74054 0.67740 0.70265 0.98809 0.89394 0.02618 0.20561 0.11772 1.17439 0.81401 0.73744 0.70244 0.97696 0.70380 0.90848 0.20261 0.05104 0.12927 1.17437 0.81399 0.74858 0.58049 0.93060 0.79068 0.89809 0.09669 0.24119 0.15844 1.17437 0.81400 0.74939 0.57239 0.78692 0.93049 0.90119 0.22428 0.10010 0.16749 1.17437 0.81399 0.75290 0.54598 0.91794 0.78711 0.91200 0.00720 0.21947 0.21994 1.17437 0.81400 0.75158 0.55200 0.79229 0.91769 0.90837 0.21949 0.01981 0.24059 1.17441 0.81410 0.75266 0.53858 0.91209 0.78434 0.90936 -0.01517 0.22651 0.15427 1.17441 0.81411 0.75331 0.53545 0.78296 0.91285 0.90949 0.23680 -0.01864 0.14525 1.17441 0.81411 0.75453 0.53747 0.92955 0.78088 0.89632 0.09144 0.21661 0.04885 1.17441 0.81411 0.75436 0.53461 0.77898 0.92906 0.89823 0.20743 0.09084 0.06101 1.17442 0.81415 0.75462 0.54307 0.93295 0.77986 0.89047 0.12521 0.20215 0.02997 1.17442 0.81415 0.75455 0.54145 0.78095 0.93325 0.88933 0.21025 0.12453 0.02500 1.17453 0.81434 0.80013 0.12684 0.83101 0.79556 0.83871 0.06438 0.14391 0.09568 1.17457 0.81438 0.80385 0.12768 0.79342 0.83280 0.82567 0.13049 0.08109 0.10442 1.17424 0.81445 0.73177 0.69685 0.80704 0.93942 0.94428 0.10070 0.19750 0.20109 0.51127 0.23583 0.51444 0.24898 0.50714 0.23232 0.51443 0.24820 0.51961 0.23483 0.51988 0.24341 0.51570 0.24215 0.51583 0.23642 0.51642 0.25971 0.51645 0.26001 0.51611 0.25731 0.51627 0.25839 0.51600 0.25652 0.51598 0.25591 0.49062 0.18169 0.48832 0.17212 0.48718 0.17526 0.50461 0.22443 0.51146 0.26102 0.51139 0.26035 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 O O O O N N 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 -0.321093 -0.306758 -0.291854 -0.282259 -0.379457 -0.614665 0.053647 0.424388 0.467745 -0.340550 -0.400422 -0.433123 -0.420609 -0.350898 -0.390202 -0.251148 -0.245981 -0.244180 -0.243042 -0.246868 -0.247875 0.314899 0.311621 -0.607326 0.252892 0.236579 0.260538 0.237370 0.245555 0.236709 0.242152 0.247754 0.223872 0.223531 0.226579 0.225346 0.227476 0.228108 0.327689 0.339559 0.337558 0.270956 0.227526 0.228261 0.00000 6.26353357e-01 4.55464225e-02 -2.63049410e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5920 0.1158 -0.0669 1.5976 -121.0024 -123.4783 -146.3697 -6.0692 -16.6041 4.5525 9.2811 6.8051 -16.0862 -6.0692 -16.6041 4.5525 85.9533 52.0011 -3.1442 -31.4535 10.1401 0.3459 -3.8595 -34.0376 0.0452 -19.5605 -4598.1683 -2888.9864 -1727.5964 277.5222 -181.9457 -88.0705 -142.6218 -300.4430 -84.5969 -1528.5590 -1274.4162 -913.8343 -25.8162 -81.7995 34.8390 0 -1106.9366899 9.536E-9 2.032E-5 6.9002724,5.0594546,-11.9597269,-4.5123204,-12.3447424,3.3846863 C01 [X(C18H20N2O4)] 0.6263534 0.0455464 -0.0263049 @ -0.000019655 -0.000014325 0.000013025 -0.000039055 -0.000063245 0.000048116 -0.000015457 0.000027048 0.000037762 -0.000031481 -0.000033720 -0.000029821 -0.000018569 0.000046357 -0.000013256 0.000002369 -0.000005766 -0.000007968 -0.000022582 0.000028285 0.000034553 -0.000007212 0.000020000 -0.000029732 0.000028263 0.000016901 -0.000042828 -0.000010932 -0.000015730 0.000000358 0.000024193 0.000011892 -0.000004915 -0.000015085 -0.000007780 0.000017415 -0.000017129 0.000016587 0.000028338 0.000005840 -0.000004327 0.000010906 -0.000003741 -0.000019218 0.000002199 0.000006530 -0.000004908 -0.000007382 -0.000006385 -0.000020420 0.000007596 -0.000007634 -0.000000737 0.000007026 -0.000012283 0.000013740 0.000012621 -0.000000962 0.000002942 -0.000009821 0.000006857 0.000006658 -0.000019499 0.000080623 -0.000066069 -0.000011163 0.000046064 0.000095342 0.000008803 -0.000004567 -0.000005499 -0.000000717 0.000005327 0.000000046 -0.000007952 0.000025238 0.000000700 -0.000017462 0.000007023 0.000001482 -0.000002922 -0.000000693 -0.000004413 -0.000026988 -0.000011958 -0.000004885 -0.000002876 -0.000000622 0.000003035 -0.000007871 0.000001277 -0.000005035 0.000000373 -0.000002954 0.000001836 -0.000000238 -0.000003420 -0.000000896 -0.000002256 -0.000000538 0.000005759 -0.000000995 0.000000676 0.000002171 -0.000001764 -0.000002578 0.000001541 -0.000005757 0.000003291 0.000000075 -0.000001391 0.000000337 0.000004370 -0.000001921 -0.000005087 0.000005747 -0.000002339 0.000001351 -0.000010602 0.000006198 0.000006809 -0.000008268 0.000000854 0.000002329 0.000002080 0.000005901 0.000002916 -0.000014382 0.000001417 0.000003267 -0.000004370 0.000016374 308.20359999999977 AuxInfo=1/0/N:24,20,21,16,18,17,19,12,14,13,15,11,10,8,9,23,22,7,6,5,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:44OOO1O1NNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s2s7;s8;s9;s8;s9;s12;s13;s14;s15;s16s18;s17s19;s1s3s5;s2s4s6;s5;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s5;s6;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000213163 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:24,20,21,16,18,17,19,12,14,13,15,11,10,8,9,23,22,7,6,5,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:44OOO1O1NNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s2s7;s8;s9;s8;s9;s12;s13;s14;s15;s16s18;s17s19;s1s3s5;s2s4s6;s5;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s5;s6;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4756.inp" -scrdir="/scratch/" chk=000213163-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 000213163 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 16 16 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000244 0.000057 0.102288 0.026154 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.348038e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2066.5445459768 280 656 280 87 87 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 44 44 44 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 0 308.20359999999977 AuxInfo=1/0/N:24,20,21,16,18,17,19,12,14,13,15,11,10,8,9,23,22,7,6,5,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:44OOO1O1NNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s2s7;s8;s9;s8;s9;s12;s13;s14;s15;s16s18;s17s19;s1s3s5;s2s4s6;s5;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s5;s6;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.533142 0.000000 2.362490 4.777101 0.000000 5.619439 2.367631 7.128111 0.000000 2.268597 5.343545 2.356051 7.468980 0.000000 5.675764 2.268665 6.408519 2.347181 7.297325 0.000000 2.438403 2.471660 4.271212 3.943444 4.696282 4.536341 0.000000 3.819802 2.885230 5.211462 3.822817 6.080150 4.329767 1.549810 0.000000 2.846795 3.847906 4.969965 4.930983 4.867558 5.951282 1.550336 2.541613 0.000000 1.478822 2.927848 2.760309 4.992964 3.623960 4.929114 1.550976 2.544654 2.521037 0.000000 2.898274 1.478070 4.780417 2.805344 4.878422 3.634799 1.556315 2.522378 2.557273 2.517420 0.000000 4.347642 3.440462 5.099341 4.584088 6.479102 4.417622 2.609963 1.417483 3.717348 2.880471 3.574124 0.000000 3.332458 4.372821 5.661765 5.168134 4.957266 6.506226 2.611052 3.746874 1.417161 3.539269 2.905517 5.027308 0.000000 4.985551 3.616013 6.589056 3.638490 7.248943 4.729629 2.555620 1.419919 3.026003 3.865040 3.129826 2.434332 3.963810 0.000000 3.647017 5.013660 5.417111 6.074041 5.518485 7.001989 2.555739 2.990053 1.420178 3.166125 3.870891 3.879676 2.433768 3.381127 0.000000 5.761727 4.478746 6.388202 5.110129 7.881003 4.900649 3.905376 2.463212 4.869020 4.292758 4.744554 1.414920 6.159107 2.813422 4.848036 0.000000 4.384705 5.785907 6.623927 6.431754 5.671836 7.898077 3.905966 4.893234 2.462903 4.715279 4.315937 6.142566 1.414616 4.941107 2.812597 7.188931 0.000000 6.254748 4.609225 7.629447 4.274011 8.522595 5.177613 3.866746 2.464376 4.362317 5.005754 4.413842 2.818734 5.323031 1.409282 4.460421 2.438578 6.191207 0.000000 4.622700 6.283077 6.407832 7.182331 6.161563 8.310452 3.867701 4.340535 2.465514 4.436739 5.016911 5.242209 2.818942 4.490129 1.409900 6.101532 2.438256 5.470452 0.000000 6.588420 4.982865 7.550272 4.979293 8.807022 5.263448 4.404153 2.855278 5.138160 5.185280 5.093462 2.452383 6.290375 2.447908 5.099909 1.411529 7.217771 1.414741 6.208611 0.000000 4.941489 6.615394 6.960665 7.343589 6.237435 8.711578 4.405416 5.142293 2.856285 5.088411 5.203619 6.240877 2.452871 5.171111 2.448166 7.173458 1.411765 6.264545 1.414672 7.191525 0.000000 1.412082 4.444786 1.258368 6.699249 1.376162 6.360765 3.741502 4.970925 4.204603 2.436403 4.132203 5.205587 4.660750 6.243703 4.811243 6.589268 5.579287 7.434824 5.698331 7.590363 6.046612 0.000000 4.929461 1.413411 6.137438 1.254972 6.717582 1.376216 3.533327 3.491359 4.807291 4.249069 2.456745 3.996805 5.243217 3.765547 5.943338 4.669138 6.612721 4.465737 7.180875 4.882442 7.476006 5.852107 0.000000 3.668221 6.569257 2.916102 8.746689 1.464199 8.351064 6.102824 7.426621 6.308445 4.910159 6.260503 7.684563 6.389890 8.648163 6.868071 9.057701 7.012766 9.886024 7.443471 10.075642 7.516693 2.485305 7.919865 0.000000 2.107870 2.543012 2.588408 4.794577 3.923034 4.237768 2.205606 2.830056 3.496389 1.103066 2.733545 2.794344 4.469486 4.201710 4.185471 4.140033 5.726549 5.193302 5.502356 5.176072 6.167486 2.635991 3.834561 5.051032 0.000000 2.112962 3.921095 2.837474 5.881801 3.972137 5.779959 2.208882 2.803867 2.791182 1.104782 3.498950 2.847452 3.982370 4.121158 2.905841 4.162844 4.948279 5.120108 4.124682 5.143837 5.013724 2.757806 5.165747 5.144007 1.801853 0.000000 3.881729 2.109864 5.870824 2.281877 5.822202 3.823853 2.218467 2.809516 2.816451 3.500092 1.103743 4.036889 2.896992 2.879941 4.110632 5.002559 4.204389 4.118945 5.119309 5.043481 5.164442 5.172389 2.469916 7.224444 3.776486 4.381113 0.000000 2.486707 2.069893 4.469962 3.520839 4.119736 4.221854 2.199984 3.489026 2.853217 2.707794 1.101677 4.478112 2.822152 4.163343 4.233167 5.735246 4.175280 5.487199 5.232742 6.165580 5.216934 3.627715 3.143285 5.480948 2.977152 3.751251 1.812964 0.000000 3.948175 3.549392 4.238877 5.145882 5.890849 4.581556 2.847462 2.190056 4.040308 2.497241 3.828284 1.094552 5.357416 3.437744 4.204556 2.161321 6.494512 3.912911 5.576933 3.430963 6.594828 4.549231 4.336885 6.977365 2.183491 2.345442 4.531404 4.549258 0.000000 3.394067 3.968931 5.748380 4.646751 4.869681 6.050566 2.847574 4.086717 2.188675 3.771112 2.528676 5.387405 1.094256 4.300933 3.436576 6.548429 2.161469 5.683001 3.912837 6.680232 3.431481 4.686477 4.766531 6.285242 4.529097 4.460082 2.429829 2.196746 5.691219 0.000000 5.098405 3.838256 6.989194 3.546109 7.297692 5.109946 2.733682 2.179303 2.794640 4.235789 3.033866 3.430157 3.374302 1.096179 3.320383 3.909547 4.255324 2.168593 4.218047 3.436593 4.626053 6.455260 3.947076 8.742449 4.715058 4.604035 2.474434 3.956717 4.351252 3.653820 0.000000 3.928317 5.123399 5.311000 6.278946 5.858617 6.940621 2.731878 2.715865 2.178658 3.108472 4.231455 3.242282 3.429267 3.254358 1.096655 4.095706 3.909067 4.108848 2.170407 4.475634 3.437767 4.953984 6.030840 7.141046 3.997766 2.565995 4.570627 4.742293 3.532424 4.349341 3.531164 0.000000 6.374329 5.198260 6.629645 5.950863 8.365121 5.378353 4.783670 3.450492 5.797041 4.898568 5.630411 2.175753 7.128514 3.909484 5.695381 1.096096 8.156110 3.434989 6.935725 2.178028 8.081373 7.021853 5.388574 9.432832 4.598903 4.655086 5.983164 6.570607 2.475691 7.523534 5.005619 4.839442 0.000000 5.078925 6.396485 7.335360 6.874917 6.092548 8.469097 4.784746 5.832377 3.450361 5.589453 4.925248 7.126985 2.175822 5.804318 3.908711 8.177740 1.096153 7.051307 3.434340 8.152713 2.177516 6.205511 7.152906 7.365676 6.555870 5.916529 4.709774 4.632573 7.480533 2.476746 5.008511 5.005153 9.166147 0.000000 7.154451 5.394787 8.657530 4.624882 9.419444 5.818062 4.727006 3.451543 5.027846 5.983951 5.126877 3.914309 5.806491 2.171575 5.102101 3.434542 6.538493 1.095631 5.926760 2.181344 6.601273 8.392470 5.067985 10.813688 6.217388 6.124798 4.627605 6.179919 5.008517 6.142954 2.489421 4.861892 4.345443 7.312032 0.000000 5.441850 7.183299 6.984892 8.090893 6.888121 9.144682 4.728575 4.991685 3.453281 5.166867 5.992470 5.702870 3.914812 5.109234 2.173114 6.412169 3.434272 5.893674 1.095908 6.504963 2.180934 6.395314 8.069648 8.083937 6.203990 4.657046 6.113568 6.259667 6.017965 5.008744 4.951325 2.492935 7.154847 4.344570 6.314184 0.000000 7.667770 5.958098 8.531614 5.748024 9.872734 5.956675 5.499853 3.951068 6.195216 6.248920 6.147501 3.446730 7.327677 3.442169 6.073150 2.181118 8.199169 2.183857 7.101472 1.095791 8.108034 8.635327 5.713810 11.119306 6.191131 6.158064 6.041873 7.229489 4.333194 7.724847 4.341761 5.404697 2.514614 9.123989 2.518604 7.301347 0.000000 5.917735 7.694126 7.868663 8.342845 7.006716 9.784697 5.501100 6.199739 3.952068 6.142159 6.267666 7.274620 3.447109 6.148652 3.442680 8.150579 2.181475 7.163495 2.184034 8.108660 1.095786 6.939425 8.531511 8.201759 7.230534 6.011223 6.179106 6.234120 7.632222 4.333721 5.561566 4.343488 9.044388 2.513919 7.409905 2.518153 8.975139 0.000000 2.340610 5.352478 3.226204 7.283128 1.020135 7.419493 4.588652 6.077444 4.521333 3.815136 4.659533 6.687814 4.341216 7.108707 5.259862 8.101464 4.948105 8.449055 5.765427 8.893596 5.631344 2.054325 6.681277 2.169908 4.290384 4.254874 5.478820 3.794762 6.249058 4.188429 7.005639 5.781061 8.698306 5.246402 9.268729 6.567233 9.980200 6.354868 0.000000 6.677568 3.216653 7.407124 2.607127 8.295224 1.015583 5.418853 5.066201 6.785979 5.907987 4.492494 5.120751 7.303042 5.260184 7.817300 5.381462 8.668617 5.508013 9.105967 5.572227 9.491917 7.374767 2.065233 9.335077 5.228628 6.730931 4.506054 5.104070 5.375448 6.822312 5.616687 7.743741 5.809324 9.205230 6.012075 9.928548 6.120335 10.550427 8.397729 0.000000 5.401418 2.392461 5.776102 3.240275 6.880262 1.016936 4.593787 4.461742 6.095806 4.658565 3.866430 4.318872 6.753449 5.125683 7.089702 4.883604 8.164864 5.604846 8.442948 5.502052 8.924613 5.890114 2.084549 7.826905 3.798509 5.461657 4.312225 4.352693 4.241229 6.349884 5.622579 6.946875 5.211502 8.786758 6.371042 9.242658 6.212103 10.013800 7.133932 1.768125 0.000000 3.912279 6.647674 2.446259 8.932772 2.084540 8.274050 6.273445 7.451412 6.660995 4.912682 6.529718 7.503883 6.953363 8.760160 7.141688 8.821094 7.670776 9.910099 7.833459 9.944263 8.086680 2.534738 7.995001 1.101591 4.882175 5.041157 7.564766 5.875572 6.680261 6.905983 8.988302 7.250639 9.074152 8.135371 10.894240 8.407170 10.947939 8.821747 3.016748 9.254445 7.640040 0.000000 4.288026 6.800364 3.674393 8.888539 2.132607 8.458410 6.663676 8.029207 6.932953 5.572797 6.574624 8.342780 6.873419 9.210569 7.644677 9.722036 7.530168 10.472928 8.233303 10.709877 8.185976 3.216166 8.074633 1.105954 5.615279 5.965613 7.496808 5.694701 7.663091 6.602090 9.249366 7.984501 10.119022 7.765641 11.375525 8.947465 11.760495 8.867770 2.586464 9.404274 7.947113 1.793372 0.000000 4.291536 7.455708 3.667034 9.596185 2.132081 9.334285 6.710365 8.047414 6.695002 5.554792 6.999582 8.339080 6.709389 9.234828 7.097393 9.706983 7.126239 10.484648 7.484823 10.703568 7.503609 3.214157 8.827746 1.105887 5.844365 5.641179 7.920254 6.220877 7.652056 6.709811 9.287609 7.404783 10.089950 7.433575 11.392715 8.037269 11.747557 8.066724 2.571721 10.328137 8.838422 1.793083 1.799558 0.000000 C18H20N2O4 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 0 308.20359999999977 AuxInfo=1/0/N:24,20,21,16,18,17,19,12,14,13,15,11,10,8,9,23,22,7,6,5,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:44OOO1O1NNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s2s7;s8;s9;s8;s9;s12;s13;s14;s15;s16s18;s17s19;s1s3s5;s2s4s6;s5;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s5;s6;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2628790 0.1837549 0.1429413 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= 17020 NPrTT= 87300 LenC2= 14850 LenP2D= 46401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.30D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 267 267 268 268 268 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1106.48483403923 -1106.34265195567 0.142182083560 -1106.75369330529 -0.411041349619 -1106.77938304546 -0.025689740169 -1106.91821123563 -0.138828190175 -1106.93558295779 -0.017371722161 -1106.93635803155 -0.000775073760 -1106.93650791592 -0.000149884368 -1106.93653048721 -0.000022571286 -1106.93669695968 -0.000166472470 -1106.93670151967 -0.000004559997 -1106.93669867829 0.000002841386 -1106.93670248528 -0.000003806991 -1106.93670260786 -0.000000122585 -1106.93670261206 -0.000000004199 -1106.93670261226 -0.000000000199 -1106.93670261230 -0.000000000035 -1106.93670261226 0.000000000033 -1106.93670261 18 1.101553744138e+03 -6.717132644469e+03 2.442097651742e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257662 IEndB= 257662 NGot= 402653184 MDV= 402490843 LenX= 402490843 LenY= 402412002 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652460 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= 770000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 3.15D+02 6.78D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 9.16D+01 1.75D+00. 132 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 4.16D-01 5.31D-02. 132 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 1.30D-04 9.66D-04. 96 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 3.98D-08 2.34D-05. 10 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 3.56D-12 1.75D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 2.31D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 637 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.330 -10.804 212.292 25.596 -21.681 191.927 369.190 -10.539 367.208 49.366 -73.335 403.386 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9252.600S 2017-11-17T14:24:53.000+01:00 -18.79458 -18.79441 -18.74183 -18.73984 -14.02995 -14.02453 -10.04602 -10.03989 -9.95044 -9.94891 -9.93601 -9.93159 -9.91808 -9.91683 -9.90627 -9.90548 -9.90516 -9.90504 -9.90472 -9.90394 -9.90383 -9.90274 -9.90212 -9.90023 -1.00201 -1.00033 -0.92347 -0.91999 -0.85044 -0.83617 -0.79101 -0.77148 -0.73991 -0.67644 -0.67517 -0.67097 -0.66816 -0.65551 -0.62610 -0.58249 -0.55585 -0.54599 -0.53826 -0.53310 -0.53196 -0.50731 -0.50080 -0.48837 -0.47103 -0.46301 -0.45084 -0.43371 -0.42939 -0.41707 -0.41184 -0.40830 -0.39972 -0.39460 -0.39334 -0.38433 -0.38035 -0.37679 -0.37126 -0.36895 -0.36407 -0.35827 -0.35062 -0.34806 -0.33463 -0.32358 -0.31606 -0.31415 -0.30513 -0.30210 -0.29781 -0.29284 -0.28023 -0.24629 -0.24163 -0.23438 -0.22891 -0.22710 -0.22609 -0.22305 -0.22200 -0.21643 -0.21101 -0.04106 -0.03976 -0.03666 -0.02997 -0.00119 0.00023 0.04088 0.04598 0.07290 0.07908 0.08586 0.08911 0.09289 0.09980 0.10396 0.10749 0.11614 0.11785 0.12886 0.13295 0.13806 0.13961 0.14110 0.14154 0.14512 0.14843 0.15197 0.15403 0.17163 0.17284 0.17769 0.18619 0.18851 0.19215 0.20650 0.20785 0.21591 0.22041 0.22682 0.22875 0.23621 0.24186 0.24614 0.25391 0.26061 0.26458 0.26748 0.27146 0.27757 0.27937 0.28138 0.28352 0.29121 0.30685 0.31523 0.32035 0.33263 0.33848 0.34263 0.34757 0.35512 0.36059 0.36426 0.36435 0.36981 0.37249 0.37579 0.38118 0.38401 0.39463 0.39713 0.40512 0.41148 0.41850 0.41905 0.42296 0.42880 0.43092 0.43560 0.43983 0.44761 0.45692 0.46662 0.47121 0.47762 0.48581 0.49317 0.49706 0.50569 0.51334 0.51396 0.51805 0.53039 0.55638 0.57396 0.57804 0.58725 0.59387 0.60290 0.60334 0.61455 0.61742 0.62160 0.62929 0.63553 0.63855 0.65133 0.66610 0.68663 0.71475 0.72122 0.72728 0.73743 0.75007 0.76453 0.78405 0.80476 0.81633 0.82294 0.82934 0.84139 0.86242 0.88011 0.88978 0.89338 0.90750 0.91846 0.92864 0.92993 0.93831 0.94922 0.95378 0.96707 0.97671 0.98659 0.99630 1.02524 1.03883 1.04563 1.05112 1.06033 1.06241 1.07806 1.08703 1.10214 1.11867 1.13777 1.14981 1.15500 1.17214 1.18177 1.20699 1.22017 1.23796 1.27434 1.30244 1.31488 1.33118 1.36881 1.39225 1.44103 1.45245 1.50468 1.52596 1.53300 1.65904 1.67970 1.75624 1.81098 22.30637 22.36226 22.37690 22.40098 22.53717 22.54403 22.56017 22.56744 22.57394 22.58409 22.61247 22.65835 22.68674 22.69723 22.69871 22.76791 22.78462 22.79251 31.44512 31.47022 41.52705 41.53654 41.54199 41.54930 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 O O O O N N 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 -0.321041 -0.306756 -0.291844 -0.282239 -0.379562 -0.614610 0.053689 0.424283 0.467796 -0.340466 -0.400574 -0.433136 -0.420624 -0.350722 -0.390096 -0.251200 -0.245933 -0.244176 -0.243119 -0.246856 -0.247885 0.314875 0.311547 -0.607350 0.252934 0.236542 0.260536 0.237431 0.245475 0.236751 0.242100 0.247722 0.223881 0.223509 0.226563 0.225367 0.227472 0.228097 0.327728 0.339573 0.337557 0.270934 0.227547 0.228280 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 O O O O N N C C C C C C C C C C C C C C C C C C -0.321041 -0.306756 -0.291844 -0.282239 -0.051834 0.062521 0.053689 0.424283 0.467796 0.149010 0.097392 -0.187661 -0.183873 -0.108622 -0.142374 -0.027319 -0.022425 -0.017613 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