Gaussian 09 GINC-KIMIK2076 CBGUSER 000018514 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.2023999999997 0 1 AuxInfo=1/0/N:17,18,23,24,21,22,25,26,11,12,19,20,9,10,13,14,15,16,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:44O1O1OOOONNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s8s10;;s13;s1s9s13;s2s10s14;s11;s12s17;s3s13;s4s14;s7;s8;s19;s20s23;s5s21;s6s22;s17;s18;s7;s8;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9485.inp" -scrdir="/scratch/" chk=000018514.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000018514 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 17 17 18 19 20 21 21 21 22 22 22 23 23 24 25 25 26 26 15 16 19 41 20 42 25 43 26 44 11 21 29 12 22 30 10 11 15 12 16 17 18 14 15 19 16 20 18 27 28 23 24 25 31 32 26 33 34 24 35 36 37 38 39 40 1.2241 1.2243 1.3634 0.9724 1.3636 0.9685 1.4221 0.9724 1.4221 0.9718 1.4139 1.4283 1.0122 1.4141 1.4283 1.0121 1.3965 1.4001 1.4772 1.4 1.4772 1.3952 1.3952 1.3965 1.4771 1.4001 1.4771 1.4 1.3933 1.0855 1.0855 1.3952 1.3952 1.5193 1.0967 1.0961 1.5193 1.0968 1.0961 1.3934 1.087 1.0869 1.0945 1.0947 1.0941 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 25 26 11 11 21 12 12 22 10 10 11 9 9 12 7 7 9 8 8 10 14 14 15 13 13 16 1 1 9 2 2 10 11 11 18 12 12 17 3 3 13 4 4 14 7 7 7 25 25 31 8 8 8 26 26 33 19 19 24 20 20 23 5 5 5 21 21 37 6 6 6 22 22 39 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 41 42 43 44 21 29 29 22 30 30 11 15 15 12 16 16 9 17 17 10 18 18 15 19 19 16 20 20 9 13 13 10 14 14 18 27 27 17 28 28 13 23 23 14 24 24 25 31 32 31 32 32 26 33 34 33 34 34 24 35 35 23 36 36 21 37 38 37 38 38 22 39 40 39 40 40 109.6717 110.8526 107.5752 107.9195 122.7739 118.0831 119.131 122.7616 117.5471 119.3715 119.9114 120.479 119.6095 119.9155 120.4765 119.6081 123.3459 116.6712 119.9828 123.3327 116.6858 119.9815 120.478 119.9172 119.6048 120.4804 119.9132 119.6064 121.0583 119.8988 119.0429 121.058 119.8989 119.0431 120.1017 123.3385 116.5597 120.1071 123.3282 116.5646 123.1091 116.9116 119.9793 123.1118 116.9044 119.9837 109.9961 110.1411 111.0532 108.5442 107.8856 109.1542 109.9975 110.0456 111.1675 108.3314 107.967 109.2614 120.1034 120.9713 118.9253 120.1032 120.4102 119.4867 109.45 108.5561 108.0039 111.0112 111.3323 108.3962 109.4485 108.0907 108.4879 110.5068 111.8151 108.3951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 42 42 43 43 43 44 44 44 21 21 29 29 11 11 11 29 29 29 22 22 30 30 12 12 12 30 30 30 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 12 12 7 7 9 9 8 8 10 10 15 15 19 19 14 14 19 19 14 14 15 15 13 13 20 20 13 13 16 16 11 11 27 27 3 3 13 13 4 4 14 14 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 19 19 35 35 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 19 19 20 20 25 25 25 26 26 26 11 11 11 11 21 21 21 21 21 21 12 12 12 12 22 22 22 22 22 22 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 24 24 24 24 13 23 14 24 21 37 38 22 39 40 9 17 9 17 25 31 32 25 31 32 10 18 10 18 26 33 34 26 33 34 12 16 12 16 7 17 7 17 1 13 1 13 8 18 8 18 2 14 2 14 18 27 18 27 17 28 17 28 16 20 16 20 1 9 1 9 3 23 3 23 2 10 2 10 4 24 4 24 12 28 12 28 24 35 24 35 23 36 23 36 5 37 38 5 37 38 5 37 38 6 39 40 6 39 40 6 39 40 20 36 20 36 -179.9753 -0.0451 -0.0992 179.8051 -60.0103 61.2982 178.629 61.7736 -177.8162 -60.4761 179.9369 0.0072 -1.3406 178.7297 -178.5891 61.8107 -59.2308 2.7012 -116.8991 122.0594 -179.985 -0.0013 6.5578 -173.4584 -178.5866 62.1345 -59.0532 -5.2439 -124.5227 114.2895 -0.0097 179.9861 -179.9827 0.0131 -179.9129 0.0146 0.0604 179.9879 179.9458 -0.0041 -0.0273 -179.9772 179.9788 -0.0044 -0.017 179.9997 179.9514 0.0003 -0.0528 179.9962 179.9268 -0.1454 -0.0054 179.9224 -179.9707 -0.093 0.0137 179.8913 0.0334 -179.9816 -179.9658 0.0191 -179.9701 -0.0197 0.0292 179.9796 179.9091 -0.0191 -0.0902 179.9816 -179.9757 -0.0241 0.0393 179.9909 179.896 -0.0055 -0.1189 179.9796 -0.0088 -179.8944 -179.9413 0.173 -179.9271 0.0655 0.0054 179.998 -179.9158 0.0671 -0.0083 179.9746 -61.5462 178.6411 57.7819 59.0218 -60.791 178.3499 177.1802 57.3674 -63.4917 -61.5404 179.5347 58.6964 58.7801 -60.1448 179.0169 176.9946 58.0698 -62.7686 0.0083 -179.9747 -179.9845 0.0325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 264 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= 18528 NPrTT= 95866 LenC2= 15380 LenP2D= 47713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.00D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00402 0.00515 0.00574 0.01132 0.01285 0.01378 0.01387 0.01416 0.01436 0.01569 0.01637 0.01733 0.01757 0.01821 0.01876 0.01883 0.01923 0.01951 0.02118 0.02130 0.02135 0.02137 0.02142 0.02158 0.02161 0.02167 0.02167 0.02174 0.02659 0.04532 0.04604 0.04880 0.05164 0.05591 0.05707 0.05764 0.05838 0.05908 0.06011 0.09055 0.09216 0.10822 0.11573 0.11746 0.12583 0.12828 0.13914 0.13965 0.15037 0.15236 0.15950 0.15991 0.16004 0.16007 0.16047 0.16103 0.16751 0.19790 0.21772 0.21884 0.21911 0.22100 0.22217 0.22487 0.22545 0.22551 0.22955 0.23851 0.24756 0.24889 0.24967 0.25005 0.25021 0.25077 0.26925 0.28941 0.30226 0.30395 0.31004 0.31634 0.33234 0.33800 0.33967 0.34029 0.34078 0.34147 0.34240 0.34287 0.34324 0.34593 0.35105 0.35180 0.35299 0.35353 0.35889 0.37665 0.39785 0.40173 0.41187 0.41664 0.41957 0.42305 0.42342 0.43287 0.43510 0.44487 0.44841 0.45293 0.45575 0.45815 0.45985 0.46292 0.46466 0.47275 0.49915 0.52394 0.52886 0.52946 0.53647 0.54798 0.66125 0.72054 0.90199 0.92752 1.15416 RFO step: Lambda=-5.18735757D-07. 1 2 0.00119110 0.00000095 0.00000068 0.00000020 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 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 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 2.44922 2.52260 2.64106 1.87603 2.59620 1.98061 2.77130 1.87295 2.76832 1.87427 2.60107 2.76124 1.97944 2.60474 2.77196 1.97777 2.72988 2.72926 2.79121 2.73599 2.74101 2.72329 2.71293 2.72242 2.80223 2.69443 2.75796 2.71962 2.62207 2.06689 2.06609 2.69220 2.67759 2.90729 2.10732 2.09928 2.90982 2.09056 2.10243 2.64288 2.07562 2.06552 2.09880 2.08332 2.08215 2.10154 1.91319 1.84153 1.91338 1.89681 2.17203 1.98943 2.11847 2.19624 1.96823 2.11398 2.08833 2.11190 2.08295 2.10720 2.08056 2.09542 2.12358 2.09773 2.06186 2.10896 2.11384 2.06038 2.08342 2.06029 2.13947 2.10652 2.10872 2.06794 2.10099 2.10714 2.07506 2.10890 2.06540 2.10889 2.13114 2.08115 2.07083 2.11689 2.08795 2.07826 2.10209 2.08296 2.09813 2.13297 2.06358 2.08664 1.93160 1.93846 1.93463 1.91155 1.88202 1.86351 1.91218 1.92623 1.94385 1.88490 1.91319 1.88236 2.12309 2.07811 2.08199 2.08951 2.06887 2.12481 1.97476 1.94626 1.81757 1.90066 1.92356 1.89872 1.95852 1.83391 1.94109 1.91505 1.92039 1.89196 3.14095 -0.00104 -0.00048 3.14082 -1.04115 1.10860 -3.12996 0.99360 3.07367 -1.16606 -3.12438 0.01267 -0.06862 3.06843 -2.98238 1.17364 -0.89502 0.25109 -1.87608 2.33845 3.12807 -0.00954 0.09061 -3.04700 2.77801 0.70470 -1.38556 -0.47577 -2.54908 1.64384 -0.00293 3.13984 3.13693 -0.00348 -3.11953 0.02652 0.02376 -3.11338 -3.13112 0.00676 0.00875 -3.13655 3.12215 -0.02331 -0.02063 3.11710 3.13896 0.00010 -0.00146 -3.14032 3.12142 -0.03229 -0.02456 3.10491 -3.11940 0.03661 0.02607 -3.10111 0.00348 -3.13796 -3.14036 0.00138 3.13118 -0.00669 -0.00805 3.13727 3.14096 -0.00023 -0.00296 3.13903 -3.13907 -0.00014 0.00238 3.14131 3.13988 -0.00141 -0.00157 3.14032 -0.00214 3.12511 -3.13169 -0.00443 3.14108 -0.00034 -0.00091 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0.00008 0.00002 0.00015 -0.00021 0.00000 -0.00006 0.00015 -0.00001 -0.00014 0.00001 0.00015 -0.00015 0.00017 0.00020 -0.00001 -0.00017 -0.00009 -0.00011 -0.00003 0.00000 0.00002 0.00002 0.00005 -0.00006 -0.00024 -0.00028 -0.00022 -0.00031 0.00149 0.00154 0.00151 -0.00029 -0.00028 -0.00034 0.00031 0.00022 0.00035 0.00027 -0.00208 -0.00210 -0.00209 -0.00211 -0.00213 -0.00212 0.00001 0.00011 -0.00107 -0.00096 -0.00079 -0.00059 -0.00063 0.00036 0.00056 0.00052 0.00027 0.00053 0.00034 0.00060 -0.00031 -0.00023 -0.00038 -0.00030 0.00008 -0.00005 0.00015 0.00002 -0.00010 -0.00020 -0.00035 -0.00046 -0.00016 -0.00092 0.00010 -0.00067 0.00022 0.00030 0.00014 0.00022 0.00000 -0.00006 0.00010 0.00004 -0.00013 0.00008 -0.00022 0.00000 -0.00031 -0.00019 -0.00022 -0.00010 0.00001 0.00004 -0.00008 -0.00005 -0.00005 0.00070 -0.00026 0.00049 -0.00013 -0.00004 0.00008 0.00017 -0.00007 -0.00001 -0.00015 -0.00010 -0.00001 0.00001 -0.00005 -0.00002 0.00013 0.00008 0.00004 -0.00001 -0.00026 -0.00051 -0.00022 -0.00016 -0.00041 -0.00012 -0.00031 -0.00056 -0.00027 0.00049 0.00049 0.00053 0.00044 0.00044 0.00048 0.00025 0.00025 0.00029 0.00001 0.00006 -0.00002 0.00004 -0.00004 0.00033 -0.00021 -0.00002 -0.00029 0.00063 -0.00013 0.00001 0.00006 0.00000 0.00008 -0.00008 -0.00007 0.00015 -0.00007 -0.00021 0.00010 -0.00019 0.00003 -0.00019 -0.00002 -0.00013 -0.00003 0.00008 0.00006 -0.00005 -0.00014 0.00011 0.00019 0.00000 -0.00001 0.00020 0.00015 0.00014 0.00007 0.00006 0.00000 0.00009 0.00003 -0.00003 0.00004 0.00002 0.00006 0.00004 0.00004 0.00004 0.00008 0.00018 0.00010 0.00012 -0.00024 -0.00006 0.00033 -0.00019 0.00005 0.00030 0.00004 0.00002 -0.00006 -0.00004 -0.00010 0.00014 -0.00016 0.00010 0.00006 0.00004 -0.00006 0.00002 0.00002 0.00001 -0.00003 -0.00007 0.00021 -0.00014 -0.00008 0.00012 -0.00003 -0.00009 -0.00006 0.00016 -0.00009 0.00022 -0.00013 0.00001 0.00014 -0.00015 0.00013 0.00005 -0.00018 -0.00001 0.00026 -0.00025 0.00004 0.00012 0.00004 -0.00008 -0.00004 -0.00009 0.00014 0.00002 0.00013 -0.00018 -0.00003 -0.00009 0.00018 -0.00002 -0.00015 0.00003 0.00015 -0.00019 0.00019 0.00019 0.00000 -0.00017 -0.00010 -0.00010 0.00004 -0.00008 0.00005 -0.00003 0.00007 -0.00007 -0.00027 -0.00028 -0.00030 -0.00041 0.00194 0.00200 0.00197 0.00071 0.00065 0.00055 0.00051 0.00060 0.00087 0.00096 -0.00177 -0.00177 -0.00177 -0.00214 -0.00214 -0.00214 0.00034 0.00039 -0.00153 -0.00148 0.00046 0.00059 0.00060 0.00245 0.00258 0.00260 0.00014 0.00029 0.00013 0.00028 -0.00002 -0.00010 -0.00001 -0.00009 0.00000 0.00067 -0.00001 0.00066 -0.00009 -0.00014 -0.00024 -0.00029 -0.00006 -0.00113 0.00009 -0.00098 -0.00001 0.00020 0.00007 0.00028 0.00005 -0.00014 0.00010 -0.00009 -0.00003 0.00023 -0.00024 0.00002 -0.00012 -0.00079 0.00010 -0.00057 0.00004 0.00005 -0.00017 -0.00016 -0.00003 0.00101 -0.00028 0.00076 -0.00018 -0.00007 0.00007 0.00018 -0.00007 0.00012 -0.00028 -0.00009 -0.00006 -0.00002 -0.00007 -0.00003 0.00016 0.00010 0.00006 0.00000 -0.00037 -0.00062 -0.00033 -0.00025 -0.00050 -0.00020 -0.00042 -0.00067 -0.00038 0.00001 0.00010 0.00016 0.00001 0.00009 0.00016 -0.00023 -0.00014 -0.00007 0.00001 0.00007 -0.00003 0.00003 2.44918 2.52293 2.64086 1.87600 2.59591 1.98124 2.77118 1.87296 2.76838 1.87427 2.60115 2.76117 1.97937 2.60489 2.77189 1.97756 2.72998 2.72907 2.79124 2.73580 2.74099 2.72316 2.71289 2.72250 2.80228 2.69438 2.75782 2.71973 2.62227 2.06689 2.06608 2.69239 2.67775 2.90743 2.10739 2.09934 2.90982 2.09065 2.10246 2.64285 2.07567 2.06554 2.09886 2.08336 2.08219 2.10157 1.91327 1.84170 1.91348 1.89694 2.17179 1.98937 2.11880 2.19605 1.96828 2.11428 2.08837 2.11192 2.08289 2.10716 2.08046 2.09556 2.12342 2.09783 2.06192 2.10900 2.11378 2.06040 2.08344 2.06030 2.13944 2.10645 2.10893 2.06781 2.10090 2.10726 2.07502 2.10881 2.06534 2.10904 2.13105 2.08137 2.07070 2.11690 2.08809 2.07811 2.10222 2.08302 2.09795 2.13295 2.06384 2.08639 1.93163 1.93858 1.93467 1.91146 1.88197 1.86342 1.91232 1.92626 1.94398 1.88472 1.91316 1.88226 2.12326 2.07809 2.08183 2.08954 2.06902 2.12463 1.97495 1.94645 1.81756 1.90049 1.92346 1.89862 1.95856 1.83383 1.94114 1.91502 1.92046 1.89188 3.14068 -0.00132 -0.00078 3.14041 -1.03921 1.11059 -3.12799 0.99431 3.07432 -1.16552 -3.12387 0.01326 -0.06775 3.06938 -2.98415 1.17186 -0.89679 0.24895 -1.87822 2.33631 3.12841 -0.00915 0.08908 -3.04848 2.77847 0.70528 -1.38496 -0.47332 -2.54650 1.64644 -0.00280 3.14013 3.13707 -0.00319 -3.11955 0.02642 0.02375 -3.11347 -3.13112 0.00743 0.00874 -3.13589 3.12206 -0.02344 -0.02087 3.11681 3.13890 -0.00102 -0.00137 -3.14129 3.12141 -0.03209 -0.02449 3.10519 -3.11934 0.03648 0.02617 -3.10119 0.00345 -3.13774 -3.14061 0.00139 3.13107 -0.00747 -0.00795 3.13670 3.14101 -0.00018 -0.00313 3.13887 -3.13910 0.00087 0.00210 -3.14112 3.13970 -0.00149 -0.00149 3.14050 -0.00222 3.12523 -3.13197 -0.00452 3.14102 -0.00036 -0.00098 3.14083 -3.14088 0.00097 0.00033 -3.14101 -0.99729 3.11092 1.02968 1.14573 -1.02925 -3.11049 -3.11606 0.99215 -1.08909 -1.19989 3.05156 0.97144 0.89881 -1.13293 3.07015 2.94508 0.91335 -1.16677 0.00090 -3.14096 -3.14091 0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000037 0.005579 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.124416e-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 R46 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 17 17 18 19 20 21 21 21 22 22 22 23 23 24 25 25 26 26 15 16 19 41 20 42 25 43 26 44 11 21 29 12 22 30 10 11 15 12 16 17 18 14 15 19 16 20 18 27 28 23 24 25 31 32 26 33 34 24 35 36 37 38 39 40 1.2961 1.3349 1.3976 0.9928 1.3738 1.0481 1.4665 0.9911 1.4649 0.9918 1.3764 1.4612 1.0475 1.3784 1.4669 1.0466 1.4446 1.4443 1.477 1.4478 1.4505 1.4411 1.4356 1.4406 1.4829 1.4258 1.4595 1.4392 1.3875 1.0937 1.0933 1.4246 1.4169 1.5385 1.1151 1.1109 1.5398 1.1063 1.1126 1.3986 1.0984 1.093 1.1106 1.1024 1.1018 1.1121 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 20 25 26 11 11 21 12 12 22 10 10 11 9 9 12 7 7 9 8 8 10 14 14 15 13 13 16 1 1 9 2 2 10 11 11 18 12 12 17 3 3 13 4 4 14 7 7 7 25 25 31 8 8 8 26 26 33 19 19 24 20 20 23 5 5 5 21 21 37 6 6 6 22 22 39 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 41 42 43 44 21 29 29 22 30 30 11 15 15 12 16 16 9 17 17 10 18 18 15 19 19 16 20 20 9 13 13 10 14 14 18 27 27 17 28 28 13 23 23 14 24 24 25 31 32 31 32 32 26 33 34 33 34 34 24 35 35 23 36 36 21 37 38 37 38 38 22 39 40 39 40 40 109.6178 105.5118 109.6287 108.6794 124.4484 113.9858 121.3795 125.8353 112.7713 121.1221 119.6527 121.003 119.3442 120.7338 119.2074 120.0587 121.6724 120.1913 118.1358 120.8344 121.1139 118.0513 119.3714 118.0459 122.5826 120.6949 120.8208 118.4844 120.3776 120.7301 118.8919 120.8308 118.3388 120.8302 122.1055 119.2413 118.6497 121.2887 119.6308 119.0754 120.4409 119.3451 120.214 122.2099 118.2345 119.5556 110.6724 111.0655 110.8461 109.5236 107.8316 106.7715 109.5598 110.365 111.3744 107.9968 109.6177 107.8512 121.6438 119.0672 119.289 119.7199 118.5373 121.7428 113.1455 111.5125 104.1388 108.9 110.2119 108.7886 112.2149 105.0751 111.2163 109.724 110.0302 108.4011 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 41 41 42 42 43 43 43 44 44 44 21 21 29 29 11 11 11 29 29 29 22 22 30 30 12 12 12 30 30 30 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 12 12 7 7 9 9 8 8 10 10 15 15 19 19 14 14 19 19 14 14 15 15 13 13 20 20 13 13 16 16 11 11 27 27 3 3 13 13 4 4 14 14 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 19 19 35 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 19 19 20 20 25 25 25 26 26 26 11 11 11 11 21 21 21 21 21 21 12 12 12 12 22 22 22 22 22 22 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 24 24 24 13 23 14 24 21 37 38 22 39 40 9 17 9 17 25 31 32 25 31 32 10 18 10 18 26 33 34 26 33 34 12 16 12 16 7 17 7 17 1 13 1 13 8 18 8 18 2 14 2 14 18 27 18 27 17 28 17 28 16 20 16 20 1 9 1 9 3 23 3 23 2 10 2 10 4 24 4 24 12 28 12 28 24 35 24 35 23 36 23 36 5 37 38 5 37 38 5 37 38 6 39 40 6 39 40 6 39 40 20 36 20 179.963 -0.0597 -0.0273 179.9557 -59.6534 63.5179 -179.3335 56.9291 176.1085 -66.8104 -179.0137 0.7259 -3.9317 175.8078 -170.878 67.2444 -51.281 14.3862 -107.4915 133.9831 179.2252 -0.5466 5.1914 -174.5805 159.1682 40.3762 -79.387 -27.2596 -146.0517 94.1851 -0.1681 179.8996 179.7331 -0.1992 -178.7359 1.5194 1.3612 -178.3835 -179.4 0.3874 0.5015 -179.7111 178.886 -1.3353 -1.1823 178.5964 179.8493 0.006 -0.0835 -179.9268 178.8443 -1.8501 -1.4071 177.8985 -178.7283 2.0977 1.4937 -177.6803 0.1994 -179.7921 -179.9296 0.0788 179.4036 -0.383 -0.4612 179.7522 179.9638 -0.0133 -0.1697 179.8532 -179.8553 -0.0082 0.1364 -180.0165 179.9019 -0.0809 -0.0898 179.9273 -0.1229 179.0556 -179.4324 -0.2539 179.9707 -0.0194 -0.052 179.958 -179.968 0.0501 0.0155 -179.9664 -57.119 178.278 59.0148 65.6597 -58.9434 -178.2065 -178.5126 56.8844 -62.3788 -68.7492 174.8358 55.6503 51.4978 -64.9172 175.8974 168.7538 52.3389 -66.8466 0.0508 -179.968 -179.9592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2023999999997 AuxInfo=1/0/N:17,18,23,24,21,22,25,26,11,12,19,20,9,10,13,14,15,16,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:44O1O1OOOONNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s8s10;;s13;s1s9s13;s2s10s14;s11;s12s17;s3s13;s4s14;s7;s8;s19;s20s23;s5s21;s6s22;s17;s18;s7;s8;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.343240 0.000000 2.551526 5.998550 0.000000 5.998487 2.551592 5.515713 0.000000 4.107947 8.633716 6.124943 9.850545 0.000000 8.632497 4.107531 9.849065 6.124085 11.023610 0.000000 2.587349 6.058148 5.134065 7.571931 2.835695 8.284441 0.000000 6.058035 2.586941 7.571730 5.133725 8.285646 2.835659 5.615909 0.000000 2.355067 3.606808 4.353541 5.163032 5.080932 6.393803 2.477066 3.738815 0.000000 3.606651 2.355229 5.162948 4.353660 6.394384 5.080589 3.738717 2.477048 1.396489 0.000000 2.805573 4.774432 5.229453 6.538579 4.170209 6.893991 1.413931 4.205362 1.400096 2.420833 0.000000 4.774266 2.805603 6.538446 5.229489 6.894492 4.170383 4.205137 1.414143 2.420832 1.400038 2.792891 0.000000 2.341567 3.598034 2.429910 3.688887 6.350230 7.441814 4.385140 5.202925 2.546100 2.903960 3.823965 4.303801 0.000000 3.597855 2.341707 3.688796 2.430029 7.442901 6.349246 5.203041 4.384878 2.903914 2.546100 4.303814 3.823894 1.396520 0.000000 1.224099 4.119223 2.878048 4.924619 4.997141 7.496813 2.909021 4.971890 1.477207 2.495000 2.487203 3.777746 1.477126 2.494944 0.000000 4.119040 1.224282 4.924517 2.878154 7.497758 4.996562 4.971882 2.908768 2.494979 1.477218 3.777759 2.487145 2.494960 1.477111 2.894986 0.000000 4.199445 5.008069 6.586955 7.146609 4.905166 6.252738 2.390987 3.680149 2.420600 2.793715 1.395212 2.416189 4.966700 5.158833 3.769239 4.270893 0.000000 5.007926 4.199442 7.146469 6.586960 6.252843 4.905439 3.679809 2.391324 2.793695 2.420501 2.416155 1.395176 5.158800 4.966601 4.270862 3.769149 1.393295 0.000000 2.783335 4.761489 1.363417 4.155109 6.762454 8.709166 5.251092 6.576978 3.823909 4.303825 4.973201 5.703763 1.400063 2.420901 2.487044 3.777726 6.219717 6.524995 0.000000 4.761248 2.783405 4.154959 1.363573 8.710422 6.761335 6.577051 5.250733 4.303724 3.823871 5.703721 4.973101 2.420804 1.400007 3.777637 2.487003 6.524979 6.219581 2.792964 0.000000 3.919084 7.269462 6.422834 8.941420 2.401966 9.025636 1.428305 6.437411 3.789680 4.915126 2.495134 5.081248 5.813388 6.602451 4.337015 6.254524 2.813750 4.206160 6.647142 7.986075 0.000000 7.269299 3.918631 8.941170 6.422445 9.026889 2.402007 6.437277 1.428258 4.915134 3.789550 5.081373 2.495133 6.602280 5.813081 6.254464 4.336718 4.206386 2.813974 7.985951 6.646746 7.015678 0.000000 4.177374 4.989684 2.351037 3.635039 8.133608 9.009317 6.611003 7.178236 4.966602 5.158810 6.219673 6.524991 2.420502 2.793729 3.769041 4.270800 7.387201 7.517393 1.395182 2.416259 8.018792 8.606492 0.000000 4.989532 4.177444 3.634963 2.351074 9.010705 8.132278 7.178443 6.610672 5.158756 4.966600 6.525003 6.219601 2.793678 2.420500 4.270764 3.769026 7.517428 7.387101 2.416268 1.395175 8.606745 8.018417 1.393432 0.000000 4.276273 8.472820 6.531779 9.894133 1.422065 10.483103 2.415054 7.878201 4.882380 6.149825 3.769230 6.494001 6.481987 7.483254 5.041049 7.375579 4.311763 5.704578 7.050807 8.813552 1.519312 8.518052 8.445886 9.234980 0.000000 8.472737 4.275892 9.893971 6.531436 10.484766 1.422128 7.878169 2.415049 6.149933 4.882391 6.494207 3.769362 7.483185 6.481794 7.375620 5.040892 5.704856 4.312027 8.813525 7.050519 8.518134 1.519327 9.234811 8.445595 10.013476 0.000000 4.908565 6.060183 7.396967 8.231349 4.723853 6.916155 2.650573 4.506005 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6.825173 0.992750 5.995433 6.691027 10.670329 6.153129 8.487817 5.383248 6.152374 6.314134 7.590611 3.271593 4.425001 3.914380 5.749763 7.702296 8.239167 1.967352 4.653920 7.399268 9.941174 2.448365 3.843666 7.368219 10.714776 8.488995 9.331504 5.211882 8.139474 7.979273 8.124298 10.284825 10.365653 2.231551 4.557539 8.447487 7.037306 11.785717 10.523348 0.000000 6.090164 1.504664 6.015332 1.048091 9.693705 5.324251 7.193932 4.022799 4.734239 3.660474 6.077245 4.339533 3.865336 2.430150 4.841218 2.259464 6.466572 5.762316 4.633966 1.938074 8.557047 5.235364 4.372885 3.240808 9.612595 5.258117 7.552415 6.468103 7.117506 3.054805 8.867111 8.787000 6.031303 5.749967 5.348027 3.611448 10.604302 9.549652 6.309107 4.663689 6.530223 0.000000 4.335369 8.997605 6.410975 10.134753 0.991121 11.231292 3.231321 8.586965 5.376475 6.710896 4.461675 7.235072 6.607507 7.715823 5.278379 7.761987 5.223126 6.544386 7.071269 9.018175 2.705239 9.450463 8.460950 9.334073 2.027189 10.896257 4.981020 7.223337 3.079930 9.069650 2.602970 3.704035 9.269000 9.473343 8.971868 10.394532 2.438955 2.879217 11.603322 11.222589 7.146156 9.889137 0.000000 7.852760 3.579292 8.988063 5.500272 10.466027 0.991821 7.535887 2.651169 5.662927 4.394385 6.235880 3.656180 6.635122 5.578185 6.686690 4.337097 5.713502 4.523887 7.866486 6.028491 8.425465 2.654285 8.165992 7.368305 9.753979 2.015046 6.485873 4.542647 8.015113 2.594161 8.734399 8.083786 2.887687 3.700681 9.211684 7.893686 10.455263 9.685351 2.879363 2.442300 9.757712 4.555154 10.693362 0.000000 0.2100709 0.1612770 0.0932695 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= 283 283 283 283 283 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 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= 18528 NPrTT= 95866 LenC2= 15320 LenP2D= 47329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.05D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 282 282 282 282 282 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1255.55827055822 -1255.60538157150 -0.047111013286 -1253.96694356490 1.638438006600 -1255.82100341876 -1.854059853862 -1255.71067266650 0.110330752266 -1255.90115738718 -0.190484720686 -1255.97839879311 -0.077241405930 -1255.98144594943 -0.003047156318 -1255.98392094955 -0.002475000118 -1255.98415135144 -0.000230401894 -1255.98416039937 -0.000009047922 -1255.98416881428 -0.000008414918 -1255.98417624221 -0.000007427929 -1255.98418454707 -0.000008304858 -1255.98418667367 -0.000002126603 -1255.98390888865 0.000277785025 -1255.98392103618 -0.000012147535 -1255.98391232966 0.000008706523 -1255.98392130122 -0.000008971563 -1255.98392175923 -0.000000458004 -1255.98392176537 -0.000000006145 -1255.98392176565 -0.000000000273 -1255.98392176570 -0.000000000059 -1255.98392176572 -0.000000000015 -1255.98392177 24 1.252323417550e+03 -7.610947084286e+03 2.766118215081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.31626145e-01 1.22612017e+00 -5.76856448e-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 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 -0.084020512 0.003715946 0.005342472 0.110753493 -0.004043586 -0.007695721 -0.023738244 0.019652612 0.001521232 0.006187448 -0.037212850 -0.000363014 -0.017749036 -0.027133168 -0.008186863 0.023439603 0.001151914 0.023537479 0.032149751 -0.008815046 0.001509242 -0.028668483 -0.010906983 0.000037068 -0.011986657 -0.022351111 0.000269352 0.017016295 -0.025901768 -0.001350646 -0.061943180 0.008494059 0.004001523 0.058303208 0.010095709 -0.003180622 -0.019044476 0.014420851 0.001148600 0.009887965 0.018212918 -0.000196832 0.066485132 0.002100909 -0.003903874 -0.102330305 0.005759720 0.006391308 0.027208613 0.019961718 -0.001608572 -0.024991166 0.020277344 0.002335055 0.000806510 -0.009194240 0.000020817 0.012086857 -0.005514067 -0.000884096 -0.005182321 0.006941597 0.008482138 0.005658377 0.013564188 -0.007113056 0.019212113 -0.009176926 -0.001160500 -0.006506429 -0.017252275 0.000383160 0.002998350 0.009884039 0.007556625 -0.003851314 0.005255734 -0.007692212 -0.006196323 0.001240361 0.000444897 0.006410034 0.001021523 -0.000463802 -0.002257112 -0.015386900 -0.002411742 -0.002531628 -0.014629632 -0.001396070 0.001830427 0.010800855 -0.007155499 0.004902189 0.008982833 0.005637245 -0.000432363 0.007415891 0.005034774 -0.004537782 0.009145244 -0.006428011 -0.004585159 -0.005683688 0.000287318 0.005614606 -0.001584030 -0.000335333 -0.000883133 0.011964895 0.007026678 -0.001071285 -0.005177393 0.002454066 0.002503521 0.003863060 0.001880590 -0.001193747 -0.001110739 -0.014199659 -0.006803339 -0.016026561 0.000345476 0.010446767 0.033857302 -0.000550164 0.001400974 0.004735163 -0.016135765 -0.004798239 -0.015415420 0.006764939 0.110753493 0.021110198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1256.03354133628 -1256.03354232469 -0.000000988403 -1256.03353510608 0.000007218601 -1256.03354542846 -0.000010322372 -1256.03354001610 0.000005412359 -1256.03354492039 -0.000004904295 -1256.03350984681 0.000035073580 -1256.03351752548 -0.000007678665 -1256.03351738559 0.000000139886 -1256.03351754633 -0.000000160736 -1256.03351754889 -0.000000002563 -1256.03351755009 -0.000000001204 -1256.03351755011 -0.000000000017 -1256.03351755018 -0.000000000065 -1256.03351755017 0.000000000009 -1256.03351755 15 1.250242635389e+03 -7.546939969282e+03 2.735478937156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 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 V V V V V V V V V -18.796129 -18.768479 -18.768271 -18.766673 -18.762960 -18.734594 -14.025868 -14.015415 -9.990145 -9.979981 -9.977395 -9.974681 -9.971009 -9.964590 -9.959055 -9.957350 -9.950151 -9.949091 -9.929517 -9.928964 -9.928603 -9.928324 -9.927926 -9.926675 -9.923502 -9.918117 -0.978563 -0.970351 -0.936957 -0.935559 -0.932070 -0.927980 -0.872318 -0.863630 -0.794790 -0.778150 -0.733414 -0.716052 -0.701659 -0.686459 -0.682039 -0.649923 -0.619547 -0.605433 -0.602001 -0.579358 -0.574860 -0.550756 -0.540691 -0.513059 -0.499916 -0.491410 -0.482761 -0.475712 -0.456841 -0.451790 -0.449485 -0.438464 -0.437907 -0.429662 -0.421552 -0.421027 -0.405538 -0.400950 -0.397905 -0.389172 -0.386433 -0.377953 -0.372377 -0.369566 -0.362898 -0.360018 -0.357795 -0.351092 -0.349877 -0.339518 -0.328837 -0.326557 -0.324805 -0.306099 -0.303069 -0.295785 -0.284021 -0.281985 -0.263180 -0.245314 -0.244698 -0.233313 -0.228793 -0.226659 -0.222132 -0.190554 -0.190027 -0.165616 -0.125854 -0.068509 -0.056370 -0.018924 0.010535 0.023547 0.029963 0.031577 0.040026 0.072085 0.074573 0.080450 0.087206 0.092321 0.094235 0.096252 0.109771 0.112962 0.118872 0.122861 0.123535 0.133952 0.142565 0.147914 0.152679 0.155475 0.159905 0.162039 0.170502 0.175699 0.182874 0.183888 0.191059 0.197188 0.204541 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6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13250 0.85920 0.96628 0.89176 1.02933 1.33719 1.00699 0.21377 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0.95506 0.72671 0.12330 0.23550 0.05326 0.51748 0.23978 0.51620 0.24605 0.45169 0.14072 0.45834 0.14704 0.51154 0.27703 0.51141 0.27420 0.51225 0.25922 0.51005 0.27501 0.51278 0.26681 0.51035 0.22881 0.51414 0.29044 0.51318 0.25155 0.51540 0.25847 0.51293 0.28715 0.48594 0.16092 0.43442 0.16658 0.48945 0.17299 0.48549 0.16586 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 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 -0.277484 -0.492118 -0.367725 -0.395052 -0.423993 -0.433630 -0.390732 -0.422287 0.103136 0.177600 0.253996 0.276599 0.200725 0.142484 -0.151357 0.024952 -0.379329 -0.399470 0.129629 0.075729 -0.378442 -0.357105 -0.381970 -0.351966 -0.358741 -0.351807 0.242743 0.237753 0.407590 0.394621 0.211427 0.214393 0.228536 0.214937 0.220408 0.260849 0.195421 0.235276 0.226127 0.199918 0.353143 0.399002 0.337555 0.348656 0.00000 -7.05667492e-01 1.58767120e+00 -7.75604903e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7936 4.0355 -1.9714 4.8362 -167.0830 -111.3694 -153.2581 -1.9253 -6.4276 -8.8638 -23.1795 32.5341 -9.3546 -1.9253 -6.4276 -8.8638 -29.3285 -85.0765 6.1493 -132.7767 50.0919 -80.7488 -31.1867 -10.4482 -12.1846 -28.8269 -8527.2839 -5116.8936 -302.8461 -276.9652 -191.2966 250.8096 -150.1741 41.4209 -78.3601 -1973.9214 -1297.7418 -1153.4599 -281.4526 -80.1211 -87.1790 0 -1256.0335176 9.373E-9 6.157E-5 -17.233389,24.1883329,-6.9549439,-1.4314174,-4.7787912,-6.5900186 C01 [X(C18H18N2O6)] -0.7056675 1.5876712 -0.7756049 @ 0.000115542 0.000015397 0.000006582 0.000079820 -0.000090930 -0.000025827 0.000096108 -0.000001309 -0.000001319 -0.000183759 -0.000191168 0.000025631 -0.000027128 0.000052095 0.000052756 0.000001241 0.000002526 0.000000796 -0.000075693 -0.000079100 -0.000020248 0.000098186 -0.000037827 -0.000069377 -0.000023022 0.000039062 0.000025070 0.000068101 0.000032216 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0.000020117 0.000018180 0.000017597 -0.000006623 0.000014904 0.000011030 0.000015351 -0.000007468 0.000000516 -0.000004212 -0.000009461 -0.000009583 -0.000004189 -0.000004342 0.000166172 0.000262073 -0.000034832 0.000025051 -0.000017411 -0.000027721 -0.000004488 -0.000015811 0.000006885 340.2023999999997 AuxInfo=1/0/N:17,18,23,24,21,22,25,26,11,12,19,20,9,10,13,14,15,16,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:44O1O1OOOONNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s8s10;;s13;s1s9s13;s2s10s14;s11;s12s17;s3s13;s4s14;s7;s8;s19;s20s23;s5s21;s6s22;s17;s18;s7;s8;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000018514 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H18N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2023999999997 0 1 AuxInfo=1/0/N:17,18,23,24,21,22,25,26,11,12,19,20,9,10,13,14,15,16,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:44O1O1OOOONNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s8s10;;s13;s1s9s13;s2s10s14;s11;s12s17;s3s13;s4s14;s7;s8;s19;s20s23;s5s21;s6s22;s17;s18;s7;s8;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27301.inp" -scrdir="/scratch/" chk=000018514-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 000018514 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000271 0.000063 0.031415 0.007052 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.609972e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2305.1848561438 296 696 296 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 340.2023999999997 AuxInfo=1/0/N:17,18,23,24,21,22,25,26,11,12,19,20,9,10,13,14,15,16,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:44O1O1OOOONNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s8s10;;s13;s1s9s13;s2s10s14;s11;s12s17;s3s13;s4s14;s7;s8;s19;s20s23;s5s21;s6s22;s17;s18;s7;s8;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.543746 0.000000 2.640205 6.127004 0.000000 6.147655 2.469531 5.618414 0.000000 3.897241 8.839489 5.961444 9.904879 0.000000 8.638591 4.325486 9.882312 6.301863 11.056781 0.000000 2.556192 6.156225 5.195834 7.588272 2.933685 8.126094 0.000000 6.150104 2.552166 7.622398 5.019703 8.528601 3.011959 5.652822 0.000000 2.407826 3.722567 4.406731 5.180485 5.147340 6.366764 2.463332 3.774679 0.000000 3.718435 2.422915 5.241895 4.320496 6.545673 5.090823 3.767336 2.458016 1.444589 0.000000 2.843738 4.919275 5.321784 6.592960 4.277196 6.813357 1.376428 4.277260 1.444261 2.497427 0.000000 4.921391 2.861812 6.667598 5.199665 7.153799 4.145238 4.274874 1.378368 2.514112 1.447822 2.899057 0.000000 2.417207 3.718402 2.450608 3.771432 6.276297 7.501721 4.374924 5.217641 2.548937 2.938221 3.867418 4.385922 0.000000 3.707702 2.400320 3.746447 2.463010 7.449874 6.440813 5.200520 4.341207 2.903371 2.530552 4.347618 3.850883 1.440643 0.000000 1.296070 4.247715 2.932810 4.986870 4.941757 7.485064 2.893281 5.000859 1.477045 2.542950 2.521578 3.870069 1.482875 2.523874 0.000000 4.209179 1.334901 4.969608 2.870019 7.566099 5.135475 4.959962 2.881848 2.497131 1.450478 3.817797 2.510744 2.520318 1.459450 2.913188 0.000000 4.282083 5.105279 6.710044 7.159153 5.170194 6.114030 2.442615 3.718157 2.474999 2.838768 1.441103 2.460762 5.023709 5.188986 3.827922 4.289192 0.000000 5.108870 4.294701 7.266732 6.591410 6.518840 4.839166 3.719426 2.450707 2.861458 2.472263 2.475386 1.435619 5.228387 5.002645 4.338316 3.805377 1.387542 0.000000 2.914315 4.857851 1.397590 4.221857 6.686679 8.766172 5.312440 6.599893 3.874343 4.363124 5.071048 5.810453 1.425830 2.457650 2.551295 3.804471 6.331663 6.633125 0.000000 4.918967 2.780928 4.245538 1.373850 8.747476 6.895681 6.619123 5.192357 4.341825 3.827497 5.786053 5.001330 2.504231 1.439159 3.851294 2.490903 6.583008 6.272286 2.848486 0.000000 3.875761 7.430130 6.479144 9.004277 2.508230 8.911628 1.461187 6.564421 3.833236 5.008341 2.510969 5.220773 5.833034 6.644014 4.350366 6.302670 2.928006 4.315302 6.723437 8.069402 0.000000 7.453513 3.855898 9.062864 6.270600 9.451806 2.494538 6.607503 1.466858 5.047201 3.846039 5.268534 2.533576 6.674390 5.801468 6.368094 4.342400 4.366668 2.979284 8.063489 6.587915 7.294102 0.000000 4.336517 5.030457 2.436065 3.674135 8.095537 9.079454 6.687891 7.161081 5.018520 5.196340 6.324608 6.601973 2.471245 2.820406 3.847687 4.279366 7.492074 7.609970 1.424649 2.434842 8.116254 8.619337 0.000000 5.159751 4.197762 3.726533 2.395197 9.017000 8.259122 7.248097 6.578852 5.215388 4.997644 6.630464 6.280190 2.876204 2.467907 4.358722 3.789342 7.608994 7.469717 2.464995 1.416922 8.707653 7.990512 1.398553 0.000000 4.192511 8.613865 6.551695 9.939262 1.466512 10.295854 2.467621 7.988344 4.908946 6.227403 3.785642 6.625219 6.470039 7.501463 5.031696 7.400739 4.429794 5.813388 7.095279 8.874285 1.538471 8.785713 8.518772 9.310622 0.000000 8.563417 4.141276 9.900344 6.296395 10.848823 1.464932 7.957584 2.456634 6.197333 4.868299 6.601777 3.763660 7.462546 6.387442 7.395716 4.987978 5.802471 4.428699 8.778920 6.896446 8.715489 1.539808 9.129283 8.307799 10.177339 0.000000 4.947823 6.173112 7.498621 8.252487 4.994068 6.786016 2.678159 4.588169 3.466831 3.932277 2.193851 3.441491 6.000595 6.258302 4.709682 5.382618 1.093749 2.139350 7.253117 7.662842 2.567281 4.990388 8.470934 8.657136 4.083602 6.456873 0.000000 6.174811 4.966486 8.359554 7.369552 7.258932 4.634740 4.585318 2.698505 3.954394 3.467303 3.455982 2.192810 6.298112 5.982195 5.431010 4.695982 2.143613 1.093327 7.709907 7.186030 4.928946 2.639460 8.650669 8.437441 6.452925 4.117277 2.443264 0.000000 1.689545 6.263070 4.283433 7.370734 2.643081 8.686243 1.047476 6.176390 2.576059 4.011320 2.040576 4.815834 3.860307 4.916105 2.420538 4.977068 3.351229 4.513462 4.582681 6.270872 2.196864 7.271669 5.996014 6.714490 2.622792 8.555621 3.708979 5.462750 0.000000 6.220644 1.662373 7.342267 4.080389 8.986182 3.105504 6.145990 1.046591 3.981334 2.542756 4.784784 2.027798 4.892897 3.797684 4.979750 2.391067 4.487375 3.343747 6.194675 4.423182 7.205427 2.198637 6.569761 5.836034 8.562606 2.638919 5.443420 3.721555 6.521428 0.000000 4.477194 7.690298 7.059200 9.359948 2.818305 9.137764 2.133067 6.660347 4.241572 5.298653 2.903495 5.364123 6.326134 7.057968 4.869657 6.626093 3.030808 4.351755 7.258144 8.480816 1.115147 7.280361 8.629076 9.170127 2.181089 8.770256 2.496542 4.838462 2.870151 7.347150 0.000000 4.588036 7.575481 7.190149 9.310400 3.437340 8.516418 2.127068 6.449356 4.182093 5.182986 2.799242 5.173815 6.357382 7.035313 4.903476 6.541071 2.810568 4.120636 7.337294 8.465398 1.110892 7.032312 8.697986 9.197529 2.155847 8.418744 2.233452 4.582531 2.989357 7.182945 1.786773 0.000000 7.556590 4.606470 9.371397 7.044673 9.233778 2.664800 6.409523 2.122487 5.174986 4.163319 5.144549 2.761856 7.061700 6.338739 6.573814 4.899353 4.067810 2.747559 8.472369 7.246081 6.930366 1.106277 9.143645 8.621305 8.418537 2.155800 4.523566 2.153966 7.173141 3.024143 6.953037 6.515809 0.000000 7.816303 4.402165 9.481983 6.772797 9.590347 3.436938 6.868271 2.139866 5.440530 4.316347 5.566510 3.012366 7.126940 6.293008 6.772831 4.858680 4.589835 3.255062 8.511795 7.086209 7.470885 1.112556 9.086955 8.475330 8.993675 2.181542 5.112659 2.775830 7.560692 2.799202 7.290268 7.281668 1.793381 0.000000 5.003344 6.102155 2.655774 4.552904 8.582477 10.134511 7.473731 8.259404 5.998696 6.270011 7.243991 7.686034 3.459116 3.918764 4.728853 5.377724 8.471379 8.659852 2.180941 3.427885 8.863571 9.717294 1.098371 2.159946 9.117449 10.209628 9.417884 9.711618 6.692121 7.659605 9.396023 9.490384 10.237940 10.179155 0.000000 6.236533 4.824181 4.615892 2.601095 10.082036 8.765443 8.339854 7.317296 6.273539 5.952594 7.698909 7.163767 3.969129 3.451177 5.451470 4.653029 8.634194 8.414997 3.463199 2.163824 9.799771 8.677231 2.181545 1.093029 10.397142 8.840913 9.694462 9.345388 7.804690 6.486124 10.254449 10.280442 9.366505 9.161136 2.511105 0.000000 5.300396 9.541883 7.647708 10.974440 2.139794 10.931203 3.416499 8.709809 5.876115 7.129913 4.642668 7.375408 7.560149 8.552817 6.108917 8.369413 5.037355 6.411836 8.205403 9.941209 2.169644 9.376530 9.628988 10.410049 1.110638 10.795962 4.472301 6.908618 3.707570 9.363070 2.495253 2.453311 8.921492 9.537106 10.224335 11.498175 0.000000 4.058162 8.622669 6.258403 9.824156 2.038601 10.288806 2.722719 8.152177 4.969086 6.302624 3.998691 6.800582 6.319116 7.396456 4.948262 7.391368 4.768009 6.102857 6.855625 8.726870 2.180425 9.013667 8.259549 9.093868 1.102446 10.321940 4.547087 6.800010 2.693914 8.674511 3.098717 2.505933 8.622347 9.348137 8.814419 10.165723 1.799338 0.000000 9.529108 5.220232 10.958260 7.344407 11.598063 2.049305 8.741666 3.408083 7.137360 5.855791 7.409764 4.647659 8.524500 7.470304 8.393469 6.059058 6.468083 5.090760 9.855191 7.979939 9.379109 2.174902 10.220251 9.392075 10.869840 1.101825 6.992254 4.568962 9.409150 3.694284 9.363736 9.018922 2.517066 2.463310 11.301577 9.907483 11.411676 11.060045 0.000000 8.663912 3.745750 9.763020 5.683228 11.199715 2.135858 8.333835 2.681276 6.363927 4.954578 6.958122 4.059084 7.313658 6.114645 7.436431 4.793530 6.313668 4.960226 8.561203 6.436498 9.210259 2.186502 8.768094 7.834693 10.655224 1.112085 7.065313 4.800876 8.836352 2.461901 9.244204 9.029985 3.083929 2.567571 9.828206 8.274130 11.341293 10.812131 1.795645 0.000000 3.603924 6.825173 0.992750 5.995433 6.691026 10.670329 6.153129 8.487817 5.383247 6.152373 6.314134 7.590611 3.271592 4.425001 3.914380 5.749763 7.702295 8.239167 1.967351 4.653920 7.399267 9.941174 2.448365 3.843666 7.368219 10.714776 8.488994 9.331504 5.211881 8.139474 7.979273 8.124297 10.284824 10.365653 2.231551 4.557539 8.447487 7.037305 11.785716 10.523348 0.000000 6.090163 1.504664 6.015332 1.048091 9.693705 5.324252 7.193932 4.022799 4.734239 3.660474 6.077245 4.339533 3.865336 2.430149 4.841218 2.259464 6.466572 5.762316 4.633966 1.938074 8.557046 5.235364 4.372884 3.240808 9.612594 5.258117 7.552415 6.468103 7.117505 3.054806 8.867112 8.787000 6.031303 5.749967 5.348026 3.611447 10.604302 9.549652 6.309107 4.663689 6.530222 0.000000 4.335370 8.997605 6.410975 10.134753 0.991121 11.231292 3.231321 8.586965 5.376476 6.710896 4.461675 7.235073 6.607507 7.715824 5.278380 7.761987 5.223126 6.544386 7.071270 9.018176 2.705239 9.450463 8.460950 9.334073 2.027190 10.896257 4.981021 7.223337 3.079931 9.069651 2.602970 3.704035 9.269000 9.473344 8.971868 10.394533 2.438956 2.879217 11.603322 11.222590 7.146157 9.889137 0.000000 7.852759 3.579292 8.988062 5.500272 10.466027 0.991822 7.535887 2.651169 5.662926 4.394384 6.235880 3.656179 6.635122 5.578185 6.686689 4.337097 5.713501 4.523886 7.866486 6.028490 8.425465 2.654284 8.165992 7.368305 9.753978 2.015047 6.485872 4.542646 8.015113 2.594161 8.734399 8.083786 2.887687 3.700681 9.211683 7.893685 10.455263 9.685351 2.879363 2.442299 9.757711 4.555154 10.693362 0.000000 C18H18N2O6 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 0 340.2023999999997 AuxInfo=1/0/N:17,18,23,24,21,22,25,26,11,12,19,20,9,10,13,14,15,16,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:44O1O1OOOONNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s8s10;;s13;s1s9s13;s2s10s14;s11;s12s17;s3s13;s4s14;s7;s8;s19;s20s23;s5s21;s6s22;s17;s18;s7;s8;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2100709 0.1612769 0.0932695 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= 18528 NPrTT= 95866 LenC2= 15320 LenP2D= 47329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.05D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 280 280 282 282 282 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1255.63177897316 -1255.65349788917 -0.021718916012 -1255.19109814000 0.462399749171 -1255.80352981112 -0.612431671126 -1255.77177039268 0.031759418440 -1255.79773044374 -0.025960051057 -1256.02491432876 -0.227183885019 -1256.02920233239 -0.004288003635 -1256.03257175943 -0.003369427033 -1256.03342343700 -0.000851677569 -1256.03353087600 -0.000107439002 -1256.03355279264 -0.000021916646 -1256.03355143047 0.000001362174 -1256.03349749903 0.000053931440 -1256.03350681777 -0.000009318744 -1256.03348940811 0.000017409660 -1256.03350695723 -0.000017549115 -1256.03350812721 -0.000001169982 -1256.03350814801 -0.000000020802 -1256.03350814910 -0.000000001085 -1256.03350814936 -0.000000000263 -1256.03350814934 0.000000000018 -1256.03350814939 -0.000000000043 -1256.03350815 23 1.250242663989e+03 -7.546939931514e+03 2.735478903231e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 402653184 MDV= 402472211 LenX= 402472211 LenY= 402384154 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= 402652444 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= 700000000 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= 1.90D-14 1.00D-09 XBig12= 6.64D+03 7.78D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.14D+03 3.42D+00. 132 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 5.06D+00 1.15D-01. 132 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 3.08D-03 3.79D-03. 103 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 5.90D-07 5.46D-05. 25 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 6.38D-11 7.15D-07. 2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 1.06D-14 8.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 658 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.332 5.270 448.097 13.069 10.982 116.240 718.564 8.6041428 .805 41.219 42.495 190.246 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8047.100S 2017-04-25T10:07:38.000+02:00 -18.79613 -18.76848 -18.76827 -18.76667 -18.76296 -18.73459 -14.02587 -14.01542 -9.99015 -9.97998 -9.97740 -9.97468 -9.97101 -9.96459 -9.95905 -9.95735 -9.95015 -9.94909 -9.92952 -9.92896 -9.92860 -9.92832 -9.92793 -9.92667 -9.92350 -9.91812 -0.97856 -0.97035 -0.93696 -0.93556 -0.93207 -0.92798 -0.87232 -0.86363 -0.79479 -0.77815 -0.73342 -0.71605 -0.70166 -0.68646 -0.68204 -0.64992 -0.61955 -0.60543 -0.60200 -0.57936 -0.57486 -0.55076 -0.54069 -0.51306 -0.49992 -0.49141 -0.48276 -0.47571 -0.45684 -0.45179 -0.44949 -0.43846 -0.43791 -0.42966 -0.42155 -0.42103 -0.40554 -0.40095 -0.39790 -0.38917 -0.38643 -0.37795 -0.37238 -0.36957 -0.36290 -0.36002 -0.35779 -0.35109 -0.34988 -0.33952 -0.32884 -0.32656 -0.32480 -0.30610 -0.30307 -0.29579 -0.28402 -0.28198 -0.26318 -0.24531 -0.24470 -0.23331 -0.22879 -0.22666 -0.22213 -0.19055 -0.19003 -0.16562 -0.12586 -0.06851 -0.05637 -0.01892 0.01053 0.02355 0.02996 0.03158 0.04003 0.07209 0.07457 0.08045 0.08721 0.09232 0.09423 0.09625 0.10977 0.11296 0.11887 0.12286 0.12354 0.13395 0.14257 0.14791 0.15268 0.15548 0.15991 0.16204 0.17050 0.17570 0.18288 0.18389 0.19106 0.19719 0.20454 0.20574 0.20738 0.21412 0.22297 0.22614 0.23384 0.24240 0.24480 0.25045 0.25688 0.26049 0.26916 0.27345 0.28287 0.28547 0.28969 0.29453 0.30084 0.30425 0.31258 0.31360 0.31591 0.32019 0.32269 0.33099 0.33628 0.33845 0.34143 0.34995 0.35102 0.35591 0.35795 0.36425 0.36780 0.36981 0.37535 0.38560 0.39418 0.39679 0.39743 0.40077 0.40319 0.41420 0.42293 0.42715 0.42994 0.43571 0.44373 0.45126 0.47384 0.48310 0.49656 0.50100 0.50479 0.51035 0.51469 0.51806 0.53666 0.54639 0.55302 0.56185 0.57034 0.59522 0.60094 0.60709 0.60967 0.62157 0.63550 0.63843 0.64747 0.65789 0.66886 0.67014 0.67934 0.69605 0.70420 0.71781 0.72815 0.74830 0.76149 0.76555 0.77476 0.77742 0.79551 0.81722 0.83963 0.84167 0.84615 0.85927 0.86501 0.86833 0.87515 0.88436 0.89422 0.90864 0.91682 0.93232 0.94318 0.95152 0.96366 0.97562 0.98030 0.98812 1.00029 1.01022 1.02943 1.03908 1.05271 1.05821 1.06409 1.07440 1.07868 1.08741 1.09041 1.11239 1.12858 1.12964 1.16315 1.16750 1.18985 1.20164 1.21335 1.22071 1.23815 1.24981 1.26861 1.30337 1.31403 1.32276 1.37131 1.38362 1.40838 1.44588 1.47383 1.56136 1.61607 1.64864 1.66600 1.72919 1.76829 1.80241 22.22582 22.44851 22.47986 22.48914 22.52169 22.56139 22.57392 22.58821 22.59036 22.60796 22.63085 22.65520 22.70630 22.72000 22.73541 22.75340 22.78597 22.80909 31.52449 31.56459 41.46120 41.47087 41.51362 41.54953 41.56392 41.59091 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 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 -0.277490 -0.492125 -0.367720 -0.395062 -0.423996 -0.433630 -0.390784 -0.422276 0.103070 0.177638 0.254001 0.276542 0.200820 0.142385 -0.151346 0.024996 -0.379306 -0.399440 0.129613 0.075777 -0.378408 -0.357148 -0.381964 -0.351976 -0.358706 -0.351791 0.242735 0.237762 0.407604 0.394617 0.211417 0.214381 0.228545 0.214948 0.220403 0.260852 0.195406 0.235264 0.226125 0.199914 0.353144 0.398999 0.337554 0.348654 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N N C C C C C C C C C C C C C C C C C C -0.277490 -0.492125 -0.014577 0.003937 -0.086442 -0.084976 0.016820 -0.027659 0.103070 0.177638 0.254001 0.276542 0.200820 0.142385 -0.151346 0.024996 -0.136570 -0.161678 0.129613 0.075777 0.047390 0.086346 -0.161561 -0.091124 0.071965 0.074249 0.00000 6.89528556e-01 -1.57514111e+00 -8.14463905e-01 3.30332255e+02 5.26964797e+00 4.48096781e+02 1.30685662e+01 1.09818898e+01 1.16239717e+02 -5.5365 -1.1458 -0.0006 -0.0003 0.0002 3.1782 24.0313 29.1294 35.9210 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 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 24.0181 29.1171 35.9090 47.9256 57.3270 66.3233 94.4744 96.8669 116.5021 131.7195 144.1616 166.0374 184.2483 196.2218 224.3668 240.8432 271.3624 282.7575 286.8170 302.5568 335.8039 349.0061 354.2643 359.5978 391.2508 391.6567 405.8012 411.3322 426.2916 433.1385 450.5377 457.0439 481.9299 497.2718 505.4217 507.6396 516.5016 539.1929 592.3411 619.7701 633.4181 664.6832 703.5419 724.9732 744.9424 752.9606 799.3296 807.5708 810.2415 813.4625 828.6753 852.4542 856.9671 860.2284 879.6851 884.0855 887.4338 930.0292 935.3725 947.0460 963.2504 977.9547 991.5904 1018.8354 1022.8586 1058.8996 1081.2568 1084.9482 1121.0725 1128.4018 1148.9346 1168.7714 1176.5132 1188.5107 1202.1961 1225.9815 1241.6167 1249.3161 1262.5784 1270.8755 1285.4180 1300.3666 1314.8226 1321.3063 1330.6900 1345.9293 1353.4768 1366.2518 1367.3069 1382.1778 1384.7751 1387.1839 1407.9460 1432.9813 1444.8106 1457.4584 1461.9232 1463.8294 1469.2451 1471.5067 1482.8262 1512.4555 1539.0732 1551.7689 1569.5467 1597.4026 1628.8401 1643.5362 2600.1377 2905.2790 2936.6384 2954.4916 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