Gaussian 09 GINC-KIMIK2069 CBGUSER 000217335 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.18459999999993 0 1 AuxInfo=1/0/N:16,17,18,7,5,6,14,15,12,13,3,4,11,9,10,8,2,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,15.3,16.3/rA:44NNCCCCCC3CC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;;s9;s2s9;s8;s8;s10s12;s10s13;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13688.inp" -scrdir="/scratch/" chk=000217335.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 000217335 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 3 4 8 11 17 18 5 19 20 6 21 22 7 23 24 7 25 26 27 28 12 13 10 11 16 29 14 15 30 31 14 32 15 33 34 35 36 37 38 39 40 41 42 43 44 1.4974 1.4974 1.4242 1.5009 1.4944 1.494 1.5374 1.1121 1.1148 1.5374 1.1149 1.1121 1.533 1.1052 1.109 1.533 1.109 1.1052 1.1058 1.1064 1.4146 1.4153 1.5137 1.5514 1.5323 1.122 1.4021 1.4027 1.1108 1.1105 1.3927 1.0885 1.3919 1.0885 1.0899 1.09 1.0991 1.0944 1.094 1.1017 1.0994 1.1016 1.1012 1.0994 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 4 11 11 17 1 1 1 5 5 19 1 1 1 6 6 21 3 3 3 7 7 23 4 4 4 7 7 25 5 5 5 6 6 27 1 1 12 10 10 10 11 11 16 9 9 14 2 2 2 9 9 30 8 8 14 8 8 15 10 10 12 10 10 13 9 9 9 36 36 37 2 2 2 39 39 40 2 2 2 42 42 43 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 8 8 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 6 27 28 27 28 28 12 13 13 11 16 29 16 29 29 14 15 15 9 30 31 30 31 31 14 32 32 15 33 33 12 34 34 13 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 111.8338 117.1218 117.1122 110.2883 110.9952 110.008 109.9918 111.2952 108.9086 110.262 109.2163 107.0933 109.9938 108.9104 111.2896 109.2212 110.2624 107.09 111.2152 109.4986 109.373 110.5818 109.6148 106.4357 111.2123 109.3748 109.4991 109.615 110.5816 106.4366 109.7744 110.1946 110.2418 110.1952 110.2418 106.1392 120.7875 120.739 118.2195 109.4245 111.2605 109.015 111.4589 108.0136 107.5685 120.1555 121.4006 118.4438 109.845 113.0053 108.7258 109.5784 109.1874 106.3848 120.4997 120.2281 119.2654 120.51 120.1812 119.3025 121.1647 119.8153 119.0199 121.1614 119.6366 119.2018 110.0935 111.2204 112.2519 108.2211 107.2268 107.6517 108.8667 115.0373 108.9694 108.4921 106.9265 108.2516 108.8304 114.98 108.912 108.455 107.1515 108.238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 4 4 4 8 8 8 3 3 3 8 8 8 3 3 4 4 17 17 17 18 18 18 11 11 11 18 18 18 11 11 11 17 17 17 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 1 1 13 13 1 1 12 12 11 11 16 16 29 29 10 10 10 16 16 16 29 29 29 10 10 10 11 11 11 29 29 29 9 9 15 15 9 9 14 14 8 8 32 32 8 8 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 11 11 11 11 11 11 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 5 19 20 5 19 20 6 21 22 6 21 22 12 13 12 13 9 30 31 9 30 31 39 40 41 39 40 41 42 43 44 42 43 44 7 23 24 7 23 24 7 23 24 7 25 26 7 25 26 7 25 26 6 27 28 6 27 28 6 27 28 5 27 28 5 27 28 5 27 28 14 32 14 32 15 33 15 33 14 15 14 15 14 15 2 30 31 2 30 31 2 30 31 36 37 38 36 37 38 36 37 38 12 34 12 34 13 35 13 35 10 34 10 34 10 35 10 35 58.6223 -63.88 178.2814 -162.1926 75.3051 -42.5335 -58.6248 -178.2921 63.8755 162.1858 42.5185 -75.3138 24.2634 -161.6291 161.2922 -24.6003 -161.3783 75.9197 -41.9535 76.4409 -46.2611 -164.1343 62.2953 -59.6808 178.5783 -174.9438 63.0801 -58.6608 -174.5266 63.613 -58.027 63.1296 -58.7307 179.6293 -56.8207 -179.334 64.3913 66.2898 -56.2235 -172.4982 -176.2924 61.1943 -55.0804 56.8224 -64.3891 179.3338 176.3005 55.0889 -61.1881 -66.2826 172.5058 56.2288 55.3358 176.8775 -66.2946 177.2217 -61.2367 55.5912 -65.7346 55.8071 172.635 -55.3355 -176.8768 66.295 65.7353 -55.806 -172.6342 -177.2198 61.2389 -55.5893 173.9593 -5.0847 -0.2934 -179.3374 -174.0024 5.0763 0.2532 179.3318 116.1968 -63.707 -120.1992 59.897 -1.731 178.3652 -165.907 -41.2023 74.9509 70.606 -164.6893 -48.5361 -47.3548 77.3498 -166.4969 -179.4177 60.6346 -60.0509 -56.9804 -176.9281 62.3863 61.248 -58.6997 -179.3853 179.8678 0.0194 -0.2256 179.926 -179.9098 -0.1127 0.1848 179.9819 0.2861 -179.8643 179.3393 -0.8111 -0.2044 179.9976 -179.2912 0.9108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 264 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= 12880 NPrTT= 64002 LenC2= 10977 LenP2D= 34621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.12D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00237 0.00332 0.00372 0.00411 0.00449 0.00496 0.00520 0.00571 0.00614 0.00896 0.01427 0.01908 0.01982 0.01999 0.02049 0.02082 0.02126 0.02132 0.02137 0.02170 0.02255 0.02742 0.03890 0.03967 0.04264 0.04320 0.04641 0.04801 0.04916 0.05019 0.05422 0.05481 0.05543 0.05576 0.05791 0.05848 0.06091 0.06764 0.06825 0.06868 0.07128 0.07273 0.07820 0.07881 0.08104 0.08234 0.09067 0.09141 0.09427 0.09483 0.11978 0.12367 0.12921 0.14859 0.15455 0.15673 0.15863 0.15973 0.16002 0.16005 0.16010 0.16018 0.16038 0.16046 0.16090 0.16114 0.16323 0.16522 0.16806 0.17701 0.18329 0.19322 0.21922 0.22033 0.22450 0.22736 0.23305 0.24160 0.25027 0.27260 0.27491 0.28141 0.28330 0.28843 0.29061 0.30844 0.31035 0.31342 0.31928 0.32090 0.32154 0.32386 0.32488 0.32555 0.32615 0.32688 0.32725 0.32827 0.32978 0.33036 0.33083 0.33115 0.33220 0.33264 0.33460 0.33535 0.33538 0.33680 0.33744 0.33925 0.34034 0.34370 0.34666 0.34819 0.34872 0.34943 0.35696 0.39424 0.39990 0.42920 0.45066 0.45426 0.47121 0.48385 0.50065 RFO step: Lambda=-1.21141785D-08. 1 2 0.00123048 0.00000071 0.00000040 0.00000004 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 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.79062 2.80456 2.68431 2.80238 2.79035 2.79003 2.92010 2.11376 2.08532 2.91425 2.07990 2.11286 2.91844 2.09220 2.09287 2.91920 2.09260 2.09207 2.09035 2.09775 2.69632 2.70159 2.89092 2.94535 2.92505 2.09563 2.67306 2.68508 2.11959 2.09326 2.66824 2.06707 2.65741 2.06945 2.07500 2.07379 2.08619 2.08820 2.09049 2.08759 2.11772 2.08880 2.08790 2.11858 2.08530 1.98305 2.08050 2.08611 1.95382 1.97530 1.94924 1.94341 1.93920 1.89722 1.90848 1.89760 1.87622 1.95031 1.91158 1.91400 1.92193 1.89846 1.86558 1.94966 1.89986 1.89567 1.93344 1.90665 1.87676 1.92704 1.90479 1.90422 1.91348 1.93286 1.88066 1.91313 1.92881 1.91282 1.93313 1.90799 1.86733 2.13162 2.10962 2.04131 1.91403 1.97353 1.86730 1.93816 1.88470 1.88242 2.11817 2.12574 2.03900 1.99069 1.94764 1.87648 1.89186 1.88908 1.86300 2.11138 2.10270 2.06886 2.11646 2.09367 2.07247 2.13117 2.07866 2.07323 2.12689 2.08907 2.06718 1.91899 1.93610 1.93854 1.91069 1.87655 1.88157 1.91412 1.98068 1.91525 1.88368 1.88528 1.88219 1.91056 1.97339 1.92858 1.88570 1.87873 1.88401 0.94668 -1.18529 3.03670 -2.72919 1.42202 -0.63917 -0.97207 -3.10660 1.13446 2.70568 0.57114 -1.47098 -0.12188 2.98034 2.45379 -0.72717 -2.86012 1.27187 -0.76542 1.20149 -0.94971 -2.98700 0.99426 -1.11372 3.06258 -3.05342 1.12178 -0.98510 -3.12176 1.05825 -1.05559 0.93744 -1.16573 3.00361 -0.94036 -3.08090 1.16375 1.20927 -0.93127 -2.96980 -3.03016 1.11249 -0.92605 0.97221 -1.13217 3.10025 3.10081 0.99642 -1.05434 -1.14335 3.03546 0.98469 0.95485 3.09027 -1.13919 3.07608 -1.07168 0.98205 -1.14284 0.99258 3.04630 -0.96340 -3.09625 1.13358 1.13577 -0.99708 -3.05043 -3.07445 1.07588 -0.97747 3.08602 -0.07997 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-0.00011 0.00006 0.00011 0.00006 0.00000 0.00005 0.00000 0.00003 0.00009 0.00004 0.00000 0.00000 -0.00007 -0.00003 -0.00003 -0.00010 0.00006 0.00006 -0.00001 -0.00014 -0.00013 -0.00011 -0.00015 -0.00014 -0.00012 -0.00010 -0.00008 -0.00007 0.00013 0.00014 0.00010 0.00009 0.00010 0.00006 0.00013 0.00014 0.00010 -0.00004 0.00001 0.00012 0.00018 0.00007 0.00003 -0.00009 -0.00013 -0.00158 -0.00121 -0.00160 -0.00123 -0.00152 -0.00115 -0.00037 -0.00042 -0.00041 -0.00045 -0.00050 -0.00049 -0.00044 -0.00049 -0.00048 0.00012 0.00005 0.00004 0.00002 -0.00005 -0.00006 0.00003 -0.00004 -0.00005 0.00025 0.00028 -0.00011 -0.00007 -0.00021 -0.00021 0.00014 0.00014 -0.00003 -0.00006 -0.00008 -0.00011 -0.00005 -0.00005 0.00000 0.00000 2.79063 2.80458 2.68426 2.80241 2.79037 2.79003 2.92015 2.11375 2.08530 2.91423 2.07988 2.11285 2.91844 2.09220 2.09286 2.91922 2.09258 2.09207 2.09034 2.09774 2.69630 2.70161 2.89091 2.94533 2.92506 2.09565 2.67306 2.68507 2.11959 2.09325 2.66824 2.06707 2.65741 2.06944 2.07500 2.07379 2.08616 2.08819 2.09048 2.08757 2.11775 2.08878 2.08788 2.11862 2.08529 1.98303 2.08067 2.08623 1.95380 1.97527 1.94929 1.94338 1.93915 1.89727 1.90850 1.89757 1.87625 1.95031 1.91156 1.91394 1.92195 1.89847 1.86565 1.94969 1.89987 1.89561 1.93337 1.90667 1.87683 1.92703 1.90475 1.90426 1.91351 1.93279 1.88071 1.91321 1.92877 1.91277 1.93313 1.90795 1.86739 2.13164 2.10962 2.04129 1.91388 1.97369 1.86730 1.93814 1.88472 1.88241 2.11815 2.12579 2.03897 1.99070 1.94759 1.87652 1.89186 1.88906 1.86302 2.11138 2.10274 2.06882 2.11647 2.09370 2.07243 2.13120 2.07865 2.07321 2.12690 2.08908 2.06716 1.91892 1.93611 1.93854 1.91078 1.87652 1.88158 1.91410 1.98068 1.91524 1.88368 1.88534 1.88217 1.91056 1.97339 1.92856 1.88568 1.87879 1.88400 0.94678 -1.18517 3.03678 -2.72855 1.42268 -0.63856 -0.97222 -3.10675 1.13428 2.70497 0.57044 -1.47172 -0.12175 2.98030 2.45445 -0.72668 -2.86061 1.27140 -0.76591 1.20098 -0.95020 -2.98751 0.99421 -1.11376 3.06257 -3.05350 1.12172 -0.98513 -3.12195 1.05810 -1.05573 0.93728 -1.16586 3.00350 -0.94031 -3.08079 1.16381 1.20926 -0.93121 -2.96980 -3.03013 1.11258 -0.92601 0.97221 -1.13217 3.10017 3.10078 0.99640 -1.05445 -1.14328 3.03552 0.98468 0.95470 3.09014 -1.13931 3.07593 -1.07181 0.98192 -1.14294 0.99250 3.04623 -0.96327 -3.09611 1.13368 1.13586 -0.99698 -3.05037 -3.07432 1.07602 -0.97737 3.08598 -0.07996 -0.01754 3.09971 -3.09928 0.00512 0.00475 3.10915 1.92860 -1.18698 -2.18117 0.98644 -0.11120 3.05641 -3.09653 -0.91541 1.09901 0.99275 -3.10932 -1.09490 -1.06771 1.11340 3.12783 -3.09359 1.07356 -1.01878 -0.93345 -3.04948 1.14137 1.12841 -0.98762 -3.07996 -3.12350 0.03559 -0.00669 -3.13077 3.11034 -0.02084 -0.00636 -3.13754 0.01908 -3.13996 -3.09863 0.02551 0.00726 3.13857 -3.09758 0.03373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.004641 0.001230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.473035e-08 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 3 4 8 11 17 18 5 19 20 6 21 22 7 23 24 7 25 26 27 28 12 13 10 11 16 29 14 15 30 31 14 32 15 33 34 35 36 37 38 39 40 41 42 43 44 1.4767 1.4841 1.4205 1.483 1.4766 1.4764 1.5453 1.1186 1.1035 1.5422 1.1006 1.1181 1.5444 1.1071 1.1075 1.5448 1.1074 1.1071 1.1062 1.1101 1.4268 1.4296 1.5298 1.5586 1.5479 1.109 1.4145 1.4209 1.1216 1.1077 1.412 1.0938 1.4062 1.0951 1.098 1.0974 1.104 1.105 1.1062 1.1047 1.1207 1.1053 1.1049 1.1211 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 4 11 11 17 1 1 1 5 5 19 1 1 1 6 6 21 3 3 3 7 7 23 4 4 4 7 7 25 5 5 5 6 6 27 1 1 12 10 10 10 11 11 16 9 9 14 2 2 2 9 9 30 8 8 14 8 8 15 10 10 12 10 10 13 9 9 9 36 36 37 2 2 2 39 39 40 2 2 2 42 42 43 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 8 8 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 6 27 28 27 28 28 12 13 13 11 16 29 16 29 29 14 15 15 9 30 31 30 31 31 14 32 32 15 33 33 12 34 34 13 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 113.6202 119.2036 119.5254 111.9458 113.1766 111.6831 111.3493 111.1077 108.7028 109.3479 108.7243 107.4994 111.7448 109.5255 109.6639 110.1185 108.7736 106.8899 111.7075 108.8537 108.6139 110.7779 109.2428 107.5305 110.4111 109.1365 109.1036 109.6345 110.7448 107.7537 109.6144 110.5129 109.5965 110.7604 109.32 106.9902 122.133 120.8726 116.9582 109.6659 113.0751 106.9882 111.0484 107.9855 107.8548 121.3623 121.7962 116.8262 114.058 111.5915 107.5146 108.3958 108.2365 106.7422 120.9729 120.4756 118.5372 121.2641 119.9586 118.7439 122.1071 119.0983 118.7871 121.8619 119.695 118.4405 109.9499 110.9305 111.0701 109.4745 107.5183 107.8061 109.6712 113.4845 109.7357 107.9268 108.0185 107.8416 109.4671 113.0667 110.4996 108.0429 107.6435 107.9458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 4 4 4 8 8 8 3 3 3 8 8 8 3 3 4 4 17 17 17 18 18 18 11 11 11 18 18 18 11 11 11 17 17 17 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 1 1 13 13 1 1 12 12 11 11 16 16 29 29 10 10 10 16 16 16 29 29 29 10 10 10 11 11 11 29 29 29 9 9 15 15 9 9 14 14 8 8 32 32 8 8 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 11 11 11 11 11 11 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 5 19 20 5 19 20 6 21 22 6 21 22 12 13 12 13 9 30 31 9 30 31 39 40 41 39 40 41 42 43 44 42 43 44 7 23 24 7 23 24 7 23 24 7 25 26 7 25 26 7 25 26 6 27 28 6 27 28 6 27 28 5 27 28 5 27 28 5 27 28 14 32 14 32 15 33 15 33 14 15 14 15 14 15 2 30 31 2 30 31 2 30 31 36 37 38 36 37 38 36 37 38 12 34 12 34 13 35 13 35 10 34 10 34 10 35 10 54.2409 -67.9121 173.9902 -156.371 81.4759 -36.6217 -55.6954 -177.9952 64.9996 155.0239 32.7241 -84.2811 -6.9833 170.7607 140.592 -41.6639 -163.8726 72.8726 -43.8555 68.8405 -54.4143 -171.1424 56.9672 -63.8115 175.4728 -174.9479 64.2735 -56.4423 -178.8639 60.6333 -60.4811 53.7115 -66.7914 172.0943 -53.8788 -176.5225 66.6779 69.286 -53.3577 -170.1572 -173.6155 63.7409 -53.0587 55.7036 -64.8686 177.631 177.6631 57.0908 -60.4095 -65.5089 173.9189 56.4185 54.7086 177.0595 -65.2709 176.2466 -61.4025 56.2671 -65.4801 56.8707 174.5403 -55.1989 -177.4022 64.9494 65.0749 -57.1284 -174.7768 -176.1533 61.6434 -56.005 176.8157 -4.5821 -1.012 177.5902 -177.5796 0.2919 0.2772 178.1487 110.5911 -67.9397 -124.8797 56.5894 -6.2838 175.1853 -177.3966 -52.425 62.9926 56.906 -178.1224 -62.7048 -61.1502 63.8214 179.239 -177.2565 61.5079 -58.3739 -53.4836 -174.7192 65.399 64.6517 -56.5839 -176.4657 -178.9778 2.0232 -0.3771 -179.376 178.2216 -1.1819 -0.3727 -179.7761 1.0948 -179.9032 -177.5339 1.4681 0.4187 179.8294 -177.478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 AuxInfo=1/0/N:16,17,18,7,5,6,14,15,12,13,3,4,11,9,10,8,2,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,15.3,16.3/rA:44NNCCCCCC3CC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;;s9;s2s9;s8;s8;s10s12;s10s13;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.873570 0.000000 1.497421 8.795980 0.000000 1.497442 8.708135 2.480422 0.000000 2.485995 10.081916 1.537443 2.929932 0.000000 2.486034 10.004497 2.930000 1.537431 2.508036 0.000000 2.933073 10.795402 2.533686 2.533634 1.532989 1.532990 0.000000 1.424246 6.509888 2.493044 2.492935 3.784601 3.784538 4.343844 0.000000 5.769950 2.498068 6.612992 6.618608 8.010273 8.014954 8.693087 4.349908 0.000000 4.256845 3.809937 5.139159 5.138672 6.523473 6.523080 7.179632 2.836305 1.513662 0.000000 6.432609 1.500870 7.434744 7.223895 8.696989 8.515411 9.344628 5.084843 1.551395 2.501982 0.000000 2.468224 5.995810 2.883462 3.786173 4.295803 4.953962 5.213347 1.414612 3.816462 2.434440 4.722582 0.000000 2.468210 5.867553 3.787307 2.883956 4.953856 4.295013 5.213493 1.415279 3.826585 2.434225 4.388900 2.428477 0.000000 3.739272 4.716301 4.271416 4.921081 5.685715 6.194019 6.573748 2.437308 2.527720 1.402108 3.556825 1.392679 2.791064 0.000000 3.738761 4.554591 4.921613 4.270821 6.193578 5.684314 6.573200 2.437333 2.543850 1.402693 3.105185 2.791234 1.391893 2.409761 0.000000 6.513677 3.092194 7.375918 7.136760 8.827498 8.626422 9.350230 5.113572 1.532265 2.514166 2.548322 4.763964 4.395466 3.597714 3.098090 0.000000 8.779757 1.494405 9.825201 9.502972 11.019379 10.729814 11.649531 7.480370 3.801518 4.957214 2.457903 7.136640 6.693573 5.956004 5.422800 4.258186 0.000000 8.222270 1.493997 8.953132 9.252527 10.217532 10.483749 11.113076 6.896132 3.112651 4.312323 2.468081 6.118101 6.537964 4.817646 5.338004 3.991821 2.448074 0.000000 2.165286 9.145027 1.112056 2.789336 2.187373 3.376597 2.840548 2.918828 6.815687 5.384138 7.814145 3.238134 4.112669 4.534165 5.189422 7.386527 10.255318 9.339861 0.000000 2.137073 8.398702 1.114835 3.436632 2.175973 3.926859 3.492904 2.653089 6.296120 4.904035 7.125103 2.482965 4.063494 3.813972 4.980905 7.201341 9.485316 8.382433 1.791180 0.000000 2.137128 8.239912 3.436661 1.114853 3.926882 2.176040 3.492927 2.652876 6.306164 4.903082 6.742227 4.062776 2.482016 4.980310 3.812265 6.774670 8.903538 8.923373 3.801016 4.260428 0.000000 2.165234 9.055171 2.789221 1.112056 3.376429 2.187367 2.840431 2.918687 6.821473 5.383628 7.600897 4.109571 3.241052 5.187481 4.535136 7.132272 9.927121 9.645205 2.638022 3.800927 1.791156 0.000000 3.441752 10.816097 2.172459 3.932670 1.105219 3.476740 2.182383 4.627121 8.708384 7.256134 9.481137 4.908489 5.883478 6.281965 7.063700 9.522919 11.823501 10.847944 2.493206 2.510878 4.976265 4.200573 0.000000 2.764989 9.954570 2.173632 3.351305 1.108967 2.794455 2.172844 3.984451 8.070383 6.612698 8.585010 4.447576 5.111889 5.784632 6.305448 9.034578 10.804652 10.032195 3.097262 2.470810 4.157127 4.063580 1.773382 0.000000 2.765036 9.872548 3.351368 2.173643 2.794463 1.108964 2.172845 3.984400 8.075253 6.612304 8.392475 5.113561 4.445003 6.306980 5.782037 8.829099 10.495411 10.315492 4.063722 4.157063 2.470966 3.097277 3.809233 2.623246 0.000000 3.441791 10.691186 3.932733 2.172457 3.476740 1.105221 2.182385 4.627020 8.715808 7.255512 9.191996 5.882997 4.908030 7.063587 6.280625 9.199076 11.354109 11.278205 4.200748 4.976253 2.510917 2.493242 4.332557 3.809236 1.773393 0.000000 3.926589 11.724134 3.493977 3.493941 2.177882 2.177891 1.105781 5.350520 9.694460 8.182232 10.271568 6.195856 6.195370 7.562507 7.561488 10.399577 12.526607 12.014917 3.851175 4.330253 4.330315 3.851087 2.533602 2.485979 2.485983 2.533626 0.000000 3.380924 11.191346 2.836740 2.836684 2.178985 2.178987 1.106448 4.685569 8.960323 7.463012 9.751998 5.524992 5.526556 6.862186 6.862646 9.469275 12.115309 11.544615 2.694679 3.852345 3.852310 2.694540 2.498848 3.091142 3.091142 2.498837 1.768381 0.000000 6.219320 2.624591 6.852990 7.233009 8.271130 8.592089 9.111199 4.826551 1.122029 2.157970 2.177700 3.980070 4.592066 2.588251 3.451125 2.155152 4.091291 2.689330 7.033957 6.372264 7.056838 7.427618 8.859744 8.323643 8.657034 9.372544 10.107645 9.369660 0.000000 6.031583 2.188548 7.018053 6.918382 8.174504 8.088125 8.892662 4.778973 2.189926 2.602962 1.110842 4.400774 4.240257 3.383912 3.175382 3.489889 2.886344 2.668570 7.537658 6.648754 6.466821 7.439012 8.963966 7.940034 7.846978 8.827567 9.757010 9.406747 2.626881 0.000000 6.503582 2.134447 7.661689 7.081174 8.877439 8.375858 9.353639 5.206812 2.184572 2.866257 1.110461 5.139346 4.245014 4.133352 2.960459 2.699632 2.553706 3.405636 8.032861 7.505633 6.452414 7.444766 9.742008 8.782879 8.251528 8.941877 10.270369 9.752102 3.088277 1.778491 0.000000 2.708112 6.774932 2.537696 4.146001 3.879879 5.091426 5.035144 2.176282 4.673612 3.412293 5.596536 1.088454 3.422201 2.146246 3.879504 5.652406 7.957238 6.700069 2.903524 1.782561 4.651961 4.456750 4.289836 4.039901 5.262066 6.097436 5.958870 5.340624 4.632785 5.202048 6.115833 0.000000 2.707024 6.572280 4.146496 2.538056 5.089821 3.877492 5.034218 2.176443 4.689080 3.412528 5.089464 3.421858 1.088526 3.879412 2.145998 5.092545 7.238315 7.374667 4.460555 4.651648 1.780515 2.908860 6.096740 5.257775 4.034050 4.288381 5.956769 5.342367 5.552759 4.959023 4.736240 4.334187 0.000000 4.609231 4.669286 4.891389 5.882793 6.285020 7.092384 7.321706 3.418155 2.728688 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0.11028 0.35374 1.15954 0.83076 0.84187 0.76685 0.92168 0.94907 1.09611 0.12296 0.10978 0.29803 1.17433 0.81421 0.73089 0.64023 0.87448 0.87183 0.88220 0.08096 0.14270 0.16807 1.17433 0.81421 0.73091 0.64044 0.88323 0.81744 0.92784 0.08510 0.10702 0.19852 1.17427 0.81423 0.72370 0.61950 0.87072 0.88633 0.91005 0.07364 0.14120 0.17880 1.17427 0.81423 0.72367 0.61946 0.86860 0.90362 0.89492 0.06874 0.15652 0.16849 1.17428 0.81427 0.72445 0.60801 0.89210 0.86743 0.90624 0.16685 0.07261 0.17770 1.17439 0.81402 0.76664 0.30637 0.83871 0.92546 0.81596 -0.09667 -0.16740 0.11746 1.17430 0.81397 0.72157 0.62271 0.86850 0.89878 0.86301 0.04882 0.15747 0.05737 1.17433 0.81394 0.75116 0.38464 0.90552 0.89700 0.80769 -0.14925 -0.27524 0.11377 1.17440 0.81411 0.73323 0.64264 0.78870 0.93078 0.89235 0.04215 0.23243 0.13438 1.17428 0.81404 0.74479 0.52678 0.92775 0.89904 0.82471 0.09943 0.14186 0.23273 1.17428 0.81402 0.74312 0.54573 0.92635 0.90300 0.82269 0.09308 0.13764 0.25675 1.17436 0.81395 0.74986 0.55858 0.92647 0.90735 0.79468 0.16386 0.18822 0.25122 1.17433 0.81394 0.74896 0.54348 0.92820 0.91099 0.79664 0.11045 0.17633 0.22729 1.17423 0.81428 0.72691 0.68708 0.93480 0.88304 0.90254 0.23651 0.17073 0.20515 1.17430 0.81430 0.73561 0.67950 0.90048 0.92553 0.85132 0.19048 0.21313 0.14621 1.17429 0.81430 0.73474 0.68744 0.94238 0.79667 0.94011 0.22698 0.09986 0.21160 0.51282 0.28414 0.51547 0.28161 0.51559 0.28129 0.51285 0.28402 0.51474 0.28854 0.51116 0.28135 0.51116 0.28133 0.51474 0.28857 0.51582 0.26641 0.51425 0.29078 0.51425 0.28670 0.51436 0.27318 0.51548 0.28197 0.52145 0.26891 0.52140 0.26914 0.52099 0.24658 0.52102 0.25070 0.51016 0.24417 0.51562 0.26207 0.51747 0.27753 0.51517 0.25537 0.51646 0.28722 0.51490 0.26437 0.51477 0.25994 0.51565 0.28638 0.51582 0.26297 -1.9756 -0.3581 -0.6596 2.1134 -99.9204 -105.8934 -113.2218 -3.2926 -5.4115 -4.4908 6.4248 0.4518 -6.8766 -3.2926 -5.4115 -4.4908 -70.6961 5.7550 -5.8755 -9.4216 -16.3088 -26.7603 -7.8596 -0.6624 -1.7983 -1.8912 -9344.5643 -821.7005 -648.0644 -121.5235 -145.9337 -12.8297 18.7484 4.0127 46.3167 -1691.1321 -1696.3878 -244.7398 -18.6978 -3.1184 -10.3860 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:16,17,18,7,5,6,14,15,12,13,3,4,11,9,10,8,2,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,15.3,16.3/rA:44NNCCCCCC3CC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;;s9;s2s9;s8;s8;s10s12;s10s13;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.977181 0.000000 1.476731 8.821037 0.000000 1.484107 8.892366 2.477813 0.000000 2.496000 10.082522 1.545251 2.927562 0.000000 2.505319 10.131938 2.950445 1.542153 2.524500 0.000000 2.944129 10.881994 2.556994 2.534997 1.544370 1.544772 0.000000 1.420475 6.607143 2.499088 2.509610 3.787386 3.792347 4.363342 0.000000 5.847036 2.552045 6.695496 6.723023 8.079924 8.093783 8.790930 4.427823 0.000000 4.317968 3.870147 5.204936 5.223521 6.580650 6.587728 7.261599 2.898294 1.529810 0.000000 6.505595 1.482957 7.380705 7.432253 8.624493 8.655802 9.403148 5.148562 1.558611 2.524765 0.000000 2.491914 6.117656 2.905011 3.743166 4.385917 4.989850 5.251814 1.426833 3.876811 2.473390 4.745987 0.000000 2.479040 5.906903 3.814818 3.021841 4.913943 4.308255 5.254321 1.429622 3.877878 2.471018 4.460694 2.434984 0.000000 3.779276 4.835652 4.312066 4.919596 5.772725 6.243398 6.630900 2.470450 2.567810 1.414525 3.556265 1.411972 2.802394 0.000000 3.768586 4.581240 4.963804 4.394460 6.178945 5.713680 6.629008 2.471449 2.578732 1.420885 3.184015 2.807153 1.406242 2.415338 0.000000 6.636828 3.029481 7.623030 7.249815 9.020649 8.693684 9.531623 5.249016 1.547870 2.567566 2.560883 4.892336 4.482776 3.702185 3.149037 0.000000 8.774793 1.476590 9.669617 9.655935 10.807725 10.778258 11.596316 7.477409 3.843994 4.966536 2.452796 7.148830 6.665168 5.980467 5.412626 4.261148 0.000000 8.568757 1.476423 9.214353 9.620694 10.529185 10.880187 11.464543 7.199600 3.124103 4.465953 2.470302 6.438860 6.750396 5.087511 5.485043 3.755325 2.443583 0.000000 2.149792 9.240156 1.118555 2.827080 2.187293 3.430750 2.878679 2.976762 6.960216 5.506451 7.838604 3.133774 4.324340 4.506661 5.391451 7.779264 10.211844 9.551439 0.000000 2.107968 8.337667 1.103502 3.413224 2.168016 3.918669 3.497988 2.630285 6.348919 4.939858 6.938600 2.592916 3.987318 3.903843 4.934628 7.447980 9.176131 8.608832 1.791981 0.000000 2.122703 8.458747 3.418118 1.100638 3.923788 2.181121 3.493308 2.638017 6.378608 4.954613 7.026800 4.006968 2.579571 4.956891 3.898503 6.755602 9.154487 9.323792 3.814706 4.218979 0.000000 2.137618 9.336193 2.783437 1.118076 3.352406 2.176730 2.811254 2.988706 7.009902 5.543340 7.911705 3.986098 3.594156 5.148527 4.845171 7.407370 10.219964 9.996873 2.671626 3.791092 1.782289 0.000000 3.438460 10.783014 2.172392 3.925834 1.107146 3.496484 2.196354 4.628525 8.778074 7.312041 9.354045 4.975258 5.863435 6.353313 7.063577 9.774353 11.548055 11.109085 2.461914 2.513233 4.966918 4.164534 0.000000 2.790367 9.887529 2.169529 3.344080 1.107499 2.800484 2.176931 3.959303 8.090138 6.627045 8.436299 4.622570 4.932448 5.922251 6.166635 9.118365 10.479528 10.378973 3.089998 2.439535 4.158579 4.040675 1.786336 0.000000 2.792265 9.930229 3.353789 2.173501 2.802836 1.107354 2.182235 3.955799 8.094854 6.624873 8.459967 5.212403 4.294607 6.390500 5.671687 8.772329 10.438516 10.739089 4.096675 4.121915 2.490619 3.089939 3.825983 2.623473 0.000000 3.449614 10.862619 3.951795 2.172870 3.496034 1.107077 2.196236 4.635064 8.799752 7.322668 9.403782 5.875238 4.973690 7.079396 6.351535 9.248462 11.500603 11.678077 4.255364 4.970074 2.511381 2.473252 4.356558 3.822406 1.788710 0.000000 3.950814 11.788452 3.517531 3.502829 2.192245 2.195747 1.106165 5.367655 9.781044 8.256148 10.307189 6.269811 6.192819 7.644563 7.578933 10.548984 12.428587 12.390742 3.880992 4.335221 4.346759 3.824417 2.553951 2.501749 2.513540 2.559046 0.000000 3.349322 11.302808 2.844276 2.811768 2.183423 2.180200 1.110080 4.697427 9.069419 7.549119 9.839795 5.463430 5.657619 6.846123 6.994779 9.718772 12.123666 11.832501 2.717511 3.856506 3.817798 2.628618 2.509258 3.093564 3.094914 2.503128 1.781433 0.000000 6.263661 2.801032 6.906523 7.258062 8.348067 8.638625 9.175278 4.867481 1.108960 2.135757 2.174043 4.007752 4.606342 2.597156 3.450899 2.162936 4.221605 2.804740 7.071998 6.449601 7.052444 7.463050 8.931384 8.414453 8.704456 9.395711 10.184210 9.391181 0.000000 6.218780 2.163655 6.947690 7.299162 8.126754 8.420262 9.042884 4.938325 2.188773 2.688946 1.121637 4.446483 4.467906 3.367454 3.412465 3.519447 2.848276 2.723387 7.485410 6.377771 7.016185 7.856542 8.795628 7.858558 8.164166 9.259891 9.901935 9.543261 2.517896 0.000000 6.379931 2.101166 7.416172 7.155198 8.563625 8.319238 9.213299 5.086765 2.176431 2.768118 1.107705 4.994786 4.147100 3.997252 2.896010 2.803075 2.552130 3.396889 7.955003 7.088092 6.617166 7.712983 9.387238 8.316419 8.044934 9.000070 10.076389 9.708990 3.080686 1.789103 0.000000 2.750785 6.919762 2.572394 4.055552 4.061968 5.151329 5.087533 2.194420 4.727658 3.446196 5.612111 1.093849 3.439235 2.160059 3.900006 5.774961 7.983835 7.061098 2.593301 2.081520 4.569331 4.165456 4.428140 4.427753 5.473663 6.076270 6.085722 5.197653 4.654749 5.211343 5.967982 0.000000 2.718866 6.574899 4.179178 2.782822 5.007855 3.886819 5.080731 2.192419 4.735832 3.448406 5.164230 3.436793 1.095105 3.896649 2.158219 5.168316 7.177004 7.556720 4.760337 4.536521 2.024442 3.494330 6.050950 4.954737 3.757445 4.405148 5.925656 5.559157 5.566488 5.220574 4.646721 4.362852 0.000000 4.655124 4.830537 4.933211 5.855678 6.407145 7.150897 7.381804 3.454445 2.766810 2.171924 3.770972 2.166235 3.900323 1.098041 3.415847 3.948136 6.072642 4.756486 5.007325 4.376977 5.983637 5.998945 6.841785 6.590867 7.334488 8.012704 8.390696 7.534947 2.331295 3.516061 4.463571 2.463427 4.994665 0.000000 4.634239 4.365936 5.926308 5.046998 7.047046 6.300051 7.372418 3.451981 2.792308 2.183596 3.118690 3.904320 2.156781 3.418147 1.097402 2.978146 5.026676 5.495548 6.383702 5.952579 4.353746 5.525884 7.987435 6.972105 6.174977 6.825777 8.275780 7.771743 3.840712 3.590132 2.509953 4.997287 2.455724 4.335191 0.000000 7.699436 2.629551 8.655061 8.343072 10.055978 9.774712 10.609575 6.299016 2.186483 3.513764 2.751036 5.867926 5.528828 4.593219 4.159176 1.103962 3.831810 3.257338 8.817628 8.417719 7.836281 8.511142 10.791084 10.119710 9.819285 10.335052 11.620628 10.809316 2.526134 3.789759 3.093189 6.707597 6.190031 4.669681 3.883932 0.000000 6.580730 4.021122 7.500074 7.120495 8.951791 8.625698 9.402715 5.241635 2.199786 2.850094 3.526067 4.814656 4.637158 3.710569 3.477029 1.105030 5.323044 4.514664 7.498686 7.398110 6.690550 7.110936 9.659515 9.182950 8.843116 9.132483 10.459923 9.463892 2.487959 4.364179 3.830643 5.602230 5.361979 3.884920 3.490954 1.803671 0.000000 6.519383 3.444998 7.664448 6.958550 8.974082 8.358856 9.345988 5.196305 2.202464 2.828533 2.864984 5.143104 4.181425 4.141385 2.876016 1.106238 4.399282 4.476909 7.891468 7.604164 6.319936 7.173729 9.817292 9.030320 8.384582 8.830049 10.328945 9.577553 3.094960 3.860864 2.658224 6.127993 4.660540 4.627448 2.356686 1.782613 1.786751 0.000000 8.618896 2.121059 9.641310 9.364391 10.720524 10.449790 11.387649 7.364291 4.035895 5.006075 2.680861 7.243923 6.384399 6.174353 5.162607 4.258494 1.104706 3.396851 10.224453 9.251216 8.759822 9.964645 11.538023 10.369138 10.068463 11.101356 12.194284 11.942964 4.660902 3.218751 2.302455 8.168653 6.744854 6.449590 4.583775 3.933261 5.360251 4.112339 0.000000 8.744167 2.180598 9.545691 9.718607 10.599665 10.740353 11.480356 7.518483 4.312888 5.237590 2.799650 7.171907 6.815850 6.093427 5.689843 5.033851 1.120651 2.794423 10.165559 8.967762 9.288141 10.361340 11.299155 10.182860 10.325868 11.526441 12.257937 12.076284 4.617804 2.743696 2.937126 7.942901 7.331880 6.162571 5.423112 4.741029 6.078269 5.198009 1.799540 0.000000 9.834766 2.122356 10.717999 10.707074 11.883441 11.856446 12.676984 8.515115 4.646392 5.904225 3.406945 8.130840 7.701479 6.902945 6.409310 4.859596 1.105345 2.669142 11.224435 10.211241 10.192106 11.236404 12.608664 11.569787 11.531471 12.564881 13.520823 13.182536 4.896704 3.847359 3.575154 8.940221 8.216076 6.900592 5.986782 4.207748 5.873643 5.050866 1.788179 1.799081 0.000000 9.657438 2.118450 10.317209 10.681981 11.633321 11.950595 12.560110 8.280697 4.093523 5.505428 3.417589 7.529440 7.779794 6.165168 6.477169 4.454510 2.643665 1.104867 10.642157 9.711293 10.349197 11.047167 12.212352 11.474922 11.799295 12.729954 13.486303 12.924448 3.780240 3.745139 4.208209 8.144685 8.549537 5.803124 6.387735 3.730102 5.193624 5.139005 3.641274 3.079426 2.388407 0.000000 8.475279 2.175717 8.994732 9.639570 10.245620 10.812859 11.292636 7.173038 3.583720 4.677246 2.791033 6.346956 6.869616 5.082235 5.729833 4.544177 2.808703 1.121106 9.390060 8.284471 9.432818 10.077632 10.762982 10.029649 10.621335 11.681410 12.175180 11.712062 3.185416 2.570312 3.741342 6.872318 7.704308 4.680257 5.871502 4.225928 5.282456 5.246812 3.824513 2.698201 3.143697 1.801365 0.000000 8.301586 2.130406 8.888002 9.347121 10.281968 10.678163 11.204330 6.916970 2.796629 4.154445 2.742942 6.032795 6.580771 4.635583 5.333007 3.349692 3.400157 1.103494 9.103270 8.307507 9.106074 9.609204 10.819606 10.245454 10.648768 11.462479 12.177893 11.475425 2.166635 3.070587 3.768562 6.586922 7.468478 4.167076 5.467972 2.900911 3.883933 4.268621 4.228067 3.828365 3.647820 1.782555 1.799150 0.000000 1.2251658 0.1358932 0.1335075 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= 221 221 221 221 222 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 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= 12880 NPrTT= 64002 LenC2= 10936 LenP2D= 34398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.48D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -733.381950758866 -733.500459975985 -0.118509217119 -733.732485564445 -0.232025588460 -733.728848112755 0.003637451690 -733.753954138820 -0.025106026065 -733.754679585315 -0.000725446495 -733.754711231084 -0.000031645769 -733.754717786633 -0.000006555550 -733.754662899842 0.000054886792 -733.754662814704 0.000000085138 -733.754663288628 -0.000000473924 -733.754663357265 -0.000000068637 -733.754663370735 -0.000000013471 -733.754663371165 -0.000000000430 -733.754663371177 -0.000000000012 -733.754663371191 -0.000000000014 -733.754663371 16 7.301876167663e+02 -4.305400688550e+03 1.540565046697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 402653184 MDV= 37200385 LenX= 37200385 LenY= 37146120 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.77266428e-01 -1.40881395e-01 -2.59510958e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006726154 0.006296106 0.014234400 -0.003299037 -0.004525191 -0.018091137 0.006268471 -0.006676545 -0.009844361 0.006214251 -0.003015705 -0.011414040 -0.001154120 -0.005998309 0.000917170 -0.000779549 0.005117614 -0.003858664 -0.006765612 -0.000763122 -0.002415344 -0.012486149 -0.003397473 -0.007908556 -0.000250975 -0.003740696 -0.001720804 0.010994479 -0.005505180 0.005890665 0.009366011 0.001767044 0.009346667 -0.005491646 -0.003726707 0.001548239 -0.003623309 0.003980949 -0.001734081 0.001320207 -0.002779456 0.001524187 0.003699497 0.004467999 -0.001239196 0.009726387 -0.000299301 0.003734848 0.003939697 0.005179734 0.015951199 0.003223062 0.010588521 0.013537962 0.000093679 0.002218165 0.001804517 -0.007144453 0.007013556 -0.001768350 -0.007652250 -0.005735996 0.003702308 -0.000031377 -0.000222500 0.002866604 -0.000492674 -0.000594876 0.001965986 0.001320374 0.001537571 0.000711186 0.001311479 -0.000654547 0.001675543 -0.000421704 0.001862256 0.000912176 -0.000714824 -0.000217127 -0.000515355 0.001015169 0.000935681 0.002289328 -0.004735210 0.007128463 -0.004340723 0.000457160 -0.004379394 -0.002738258 0.001880027 -0.001366142 0.001535674 0.001372764 -0.002185590 0.001620277 0.001733305 0.002537352 -0.000514975 0.003048062 -0.003288204 0.002004317 0.001836806 0.004060905 -0.001281385 0.004208625 -0.000354721 -0.000132554 -0.003722028 -0.000859380 0.005995717 -0.003434558 0.006257750 -0.003939401 -0.001250597 0.002072298 -0.000788706 -0.004621338 -0.005583197 -0.008482420 0.002615499 -0.001489054 -0.000151155 0.002638018 -0.000516835 -0.000229306 -0.004007038 -0.003479081 -0.010168714 0.000521575 -0.001667637 -0.000491484 0.018091137 0.005108314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -733.763672370877 -733.763689085761 -0.000016714884 -733.763689006029 0.000000079732 -733.763689178915 -0.000000172886 -733.763689181490 -0.000000002576 -733.763689183612 -0.000000002122 -733.763689183793 -0.000000000180 -733.763689183792 0.000000000000 -733.763689184 8 7.297920114851e+02 -4.286088903669e+03 1.531117211755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 402653184 MDV= 37200385 LenX= 37200385 LenY= 37146120 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -14.002626 -13.979863 -9.931178 -9.923067 -9.922177 -9.905630 -9.902635 -9.902236 -9.893842 -9.893759 -9.893494 -9.893312 -9.889748 -9.889293 -9.889089 -9.888233 -9.886842 -9.863966 -0.854023 -0.825900 -0.761334 -0.725297 -0.698719 -0.686513 -0.658927 -0.643398 -0.628115 -0.608955 -0.584658 -0.570792 -0.547338 -0.528537 -0.518161 -0.495877 -0.485048 -0.469572 -0.428697 -0.415247 -0.411308 -0.405973 -0.404445 -0.393711 -0.384010 -0.381679 -0.379868 -0.370847 -0.362004 -0.356990 -0.354583 -0.340691 -0.335851 -0.333796 -0.327366 -0.315145 -0.312639 -0.309824 -0.305204 -0.294659 -0.290944 -0.283318 -0.279462 -0.276212 -0.273671 -0.263661 -0.227669 -0.210714 -0.153201 -0.150185 -0.023582 -0.010619 0.081444 0.085341 0.088053 0.098448 0.101816 0.102490 0.105911 0.110782 0.113533 0.115713 0.118812 0.121877 0.126505 0.131044 0.146616 0.152073 0.152592 0.157407 0.161948 0.162944 0.176665 0.178334 0.181482 0.183055 0.184145 0.187975 0.189828 0.194635 0.197788 0.200908 0.203797 0.205253 0.209228 0.214581 0.224267 0.230000 0.231062 0.235510 0.240891 0.250966 0.258236 0.265853 0.271771 0.285737 0.290656 0.292003 0.297838 0.301443 0.305220 0.311773 0.316763 0.322432 0.324574 0.333370 0.341950 0.344300 0.350615 0.352527 0.361684 0.368410 0.376548 0.377652 0.387629 0.399223 0.401714 0.408285 0.412928 0.423912 0.431786 0.436072 0.439214 0.452484 0.455166 0.456938 0.468709 0.480073 0.484793 0.490188 0.497103 0.500813 0.517288 0.540160 0.542909 0.557209 0.559756 0.576705 0.610562 0.619255 0.647601 0.652692 0.660869 0.679828 0.716556 0.739097 0.767066 0.796012 0.814407 0.832748 0.838707 0.852967 0.879161 0.904179 0.921669 0.922018 0.933713 0.944890 0.951914 0.971285 0.985459 0.990419 1.005735 1.011671 1.024536 1.037288 1.050219 1.057236 1.067019 1.076644 1.098014 1.103757 1.109758 1.113547 1.132382 1.138378 1.155275 1.157423 1.162436 1.164138 1.171675 1.187368 1.205135 1.213175 1.250446 1.272219 1.291427 1.310956 1.329943 1.361789 1.397883 1.405814 1.464202 1.505690 1.532748 1.593679 22.350736 22.498133 22.531651 22.566393 22.582196 22.595796 22.601978 22.606184 22.627186 22.650995 22.667019 22.671268 22.672747 22.725516 22.755734 22.809277 31.540595 31.585138 22.047299 22.050071 15.956863 15.958300 15.958282 15.958331 15.957778 15.957759 15.958835 15.957357 15.957566 15.957694 15.954607 15.954058 15.955241 15.954397 15.954475 15.956804 1.755217 1.741252 1.470872 1.426874 1.464836 1.429494 1.587896 1.621639 1.416860 1.428871 1.520354 1.396089 1.472693 1.451643 1.477194 1.310733 1.273328 1.128430 1.137002 1.184405 1.066664 1.021854 1.177634 1.160098 1.170676 1.248960 1.093066 1.178858 1.217504 1.214157 1.229215 1.075426 1.218251 1.086840 1.267063 1.152813 1.165278 1.173437 1.126625 1.279475 1.202513 1.162303 1.326637 1.303664 1.421108 1.349598 1.330117 1.131793 1.609587 1.633391 1.352558 1.569968 1.149002 1.320389 1.128456 1.243320 1.241852 1.093217 1.259790 1.270762 1.195904 1.190801 1.146216 1.146035 1.088082 1.153066 1.272844 1.141182 1.292430 1.134516 1.276926 1.168805 1.497340 1.188188 1.168010 1.320542 1.287148 1.240859 1.236445 1.227221 1.312715 1.327493 1.198929 1.267789 1.202811 1.196070 1.243818 1.337499 1.458935 1.333819 1.422140 1.339895 1.444197 1.441894 1.370053 1.457255 1.470024 1.305644 1.557115 1.334103 1.505258 1.478399 1.602148 1.622819 1.611441 1.703319 1.253512 1.405934 1.271371 1.491179 1.506047 1.951611 1.847690 1.973250 2.112327 2.160270 1.830272 2.202454 2.361730 2.112798 1.787441 1.905734 2.291512 2.152635 2.147335 2.137861 2.016238 2.195900 1.666089 2.477933 2.028769 2.042232 2.114532 1.849758 1.892329 1.903209 1.993652 2.162817 2.357730 2.540575 2.836616 2.280479 2.271621 2.274193 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|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 1.15917 0.83107 0.81105 0.75341 0.92481 0.92413 1.22271 0.06444 0.05247 0.42287 1.15939 0.83094 0.83135 0.73360 0.92418 1.07771 1.00838 0.10344 0.23783 0.17602 1.17431 0.81423 0.73042 0.64099 0.88617 0.83439 0.91546 0.10037 0.11302 0.19219 1.17432 0.81421 0.73144 0.63849 0.87951 0.83066 0.92097 0.09225 0.11396 0.18727 1.17429 0.81422 0.72303 0.62934 0.86697 0.88912 0.90332 0.07309 0.14105 0.17901 1.17429 0.81424 0.72459 0.61569 0.87012 0.89025 0.89978 0.07820 0.14060 0.17249 1.17430 0.81428 0.72388 0.61665 0.88773 0.85403 0.91348 0.16623 0.05246 0.19857 1.17441 0.81405 0.76416 0.33359 0.83204 0.91529 0.81869 -0.10349 -0.10599 0.09692 1.17431 0.81398 0.72037 0.63559 0.85913 0.89624 0.86724 0.05817 0.13547 0.08316 1.17437 0.81396 0.75003 0.40795 0.89597 0.88117 0.81144 -0.15312 -0.23507 0.08327 1.17440 0.81414 0.73310 0.63248 0.78287 0.93689 0.89162 0.02867 0.27274 0.11473 1.17432 0.81407 0.74405 0.54619 0.91992 0.89593 0.81724 0.05954 0.17701 0.23749 1.17432 0.81405 0.74444 0.55218 0.91524 0.89396 0.82027 0.10706 0.15722 0.23640 1.17440 0.81397 0.74899 0.57604 0.91807 0.89068 0.80038 0.14887 0.18457 0.24696 1.17438 0.81398 0.74925 0.55369 0.91934 0.89614 0.79903 0.10408 0.17745 0.22869 1.17426 0.81430 0.72460 0.70185 0.92898 0.87198 0.90222 0.22632 0.16210 0.21526 1.17431 0.81432 0.73472 0.68162 0.91548 0.93355 0.82155 0.20460 0.21725 0.11890 1.17429 0.81434 0.73343 0.69142 0.92544 0.83052 0.91897 0.20862 0.13119 0.19833 0.51139 0.29759 0.51690 0.25966 0.51914 0.26582 0.51153 0.29109 0.51362 0.28974 0.51215 0.28228 0.51205 0.28267 0.51357 0.29139 0.51538 0.26558 0.51277 0.29636 0.51938 0.27064 0.51083 0.28727 0.51686 0.26921 0.51895 0.25006 0.51807 0.26609 0.51742 0.25740 0.51765 0.26006 0.50754 0.24833 0.51134 0.27264 0.51243 0.28618 0.51401 0.25998 0.50896 0.30483 0.51349 0.26785 0.51338 0.26817 0.50810 0.30443 0.51551 0.25380 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.166128 -0.082844 -0.401557 -0.383081 -0.393441 -0.380268 -0.401617 0.460326 -0.243644 0.570035 -0.381618 -0.385751 -0.415163 -0.502939 -0.416026 -0.721874 -0.616306 -0.626561 0.191024 0.223436 0.215040 0.197384 0.196633 0.205576 0.205280 0.195033 0.219037 0.190874 0.209975 0.201906 0.213930 0.230987 0.215843 0.225182 0.222289 0.244125 0.216020 0.201387 0.226018 0.186210 0.218653 0.218450 0.187478 0.230690 0.00000 -7.52904963e-01 -2.64646748e-01 -1.97840503e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9137 -0.6727 -0.5029 2.0899 -98.4314 -107.2106 -112.8395 -3.8662 -3.2163 -4.3853 7.7291 -1.0501 -6.6790 -3.8662 -3.2163 -4.3853 -57.7346 2.9653 -7.1173 -16.6049 -23.5242 -17.6632 -3.3493 -1.7252 -3.1783 -4.9666 -9512.7280 -822.3801 -660.7355 -100.0977 -105.5267 41.6347 -5.8652 -11.5807 10.8750 -1765.2350 -1730.5523 -244.8291 -26.8610 -11.2491 13.5560 0 -733.7636892 5.721E-9 7.963E-6 5.7463819,-0.7807085,-4.9656734,-2.874419,-2.391223,-3.2603621 C01 [X(C16H26N2)] -0.752905 -0.2646467 -0.1978405 @ 0.000014347 -0.000008204 0.000002528 0.000004813 -0.000013405 -0.000009989 0.000001778 -0.000003798 0.000007907 -0.000017089 0.000022410 0.000000272 -0.000010088 -0.000012644 -0.000009443 0.000004172 0.000009152 -0.000008856 -0.000007736 -0.000004921 0.000001629 -0.000000467 -0.000007707 0.000011552 -0.000019636 -0.000000423 0.000005233 0.000011685 -0.000001420 0.000001836 0.000000352 -0.000000138 -0.000001281 -0.000011421 0.000012144 -0.000004989 0.000010085 0.000002805 -0.000004166 0.000004885 0.000006375 -0.000010410 -0.000009100 -0.000001319 -0.000003102 0.000023139 0.000027096 0.000012456 0.000003523 0.000015880 0.000013335 0.000000818 0.000023152 0.000014345 -0.000000303 0.000002382 0.000000662 -0.000001307 0.000000883 0.000005868 -0.000001433 -0.000009788 -0.000011675 0.000000635 -0.000003891 -0.000008748 -0.000003618 0.000002785 0.000008689 0.000004611 -0.000002674 0.000007662 0.000003631 -0.000007327 0.000001780 -0.000006561 -0.000007746 -0.000003275 0.000006048 -0.000005696 -0.000003989 0.000006811 0.000000229 -0.000001079 0.000001317 0.000002990 0.000009702 0.000003019 0.000001412 0.000004876 -0.000005896 -0.000005128 0.000000561 0.000008380 -0.000000130 -0.000000643 0.000004636 -0.000005445 -0.000003418 -0.000000216 0.000005073 0.000006464 -0.000001962 -0.000001879 -0.000004954 -0.000007273 -0.000005890 -0.000012512 -0.000003263 0.000007902 -0.000012133 -0.000006563 0.000000166 -0.000002151 -0.000001116 -0.000010947 -0.000000941 0.000004351 -0.000009488 -0.000005120 -0.000001898 -0.000007942 -0.000001073 -0.000002901 -0.000001356 0.000000996 0.000000321 -0.000006882 0.000003786 -0.000003508 0.000003356 0.000001806 220.18459999999993 AuxInfo=1/0/N:16,17,18,7,5,6,14,15,12,13,3,4,11,9,10,8,2,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,15.3,16.3/rA:44NNCCCCCC3CC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;;s9;s2s9;s8;s8;s10s12;s10s13;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000217335 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:16,17,18,7,5,6,14,15,12,13,3,4,11,9,10,8,2,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,15.3,16.3/rA:44NNCCCCCC3CC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;;s9;s2s9;s8;s8;s10s12;s10s13;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14761.inp" -scrdir="/scratch/" chk=000217335-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 000217335 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000380 0.000087 0.079353 0.026118 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.558978e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1291.4159863749 232 536 232 68 68 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 0 220.18459999999993 AuxInfo=1/0/N:16,17,18,7,5,6,14,15,12,13,3,4,11,9,10,8,2,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,15.3,16.3/rA:44NNCCCCCC3CC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;;s9;s2s9;s8;s8;s10s12;s10s13;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.977181 0.000000 1.476731 8.821037 0.000000 1.484107 8.892365 2.477813 0.000000 2.496000 10.082522 1.545251 2.927562 0.000000 2.505319 10.131937 2.950444 1.542153 2.524500 0.000000 2.944129 10.881994 2.556994 2.534998 1.544370 1.544772 0.000000 1.420475 6.607142 2.499088 2.509609 3.787386 3.792347 4.363342 0.000000 5.847036 2.552044 6.695496 6.723023 8.079924 8.093783 8.790931 4.427824 0.000000 4.317968 3.870147 5.204935 5.223520 6.580649 6.587728 7.261598 2.898294 1.529811 0.000000 6.505595 1.482957 7.380705 7.432253 8.624493 8.655802 9.403148 5.148562 1.558611 2.524766 0.000000 2.491914 6.117655 2.905012 3.743165 4.385917 4.989850 5.251815 1.426833 3.876811 2.473389 4.745987 0.000000 2.479041 5.906903 3.814818 3.021841 4.913943 4.308255 5.254321 1.429622 3.877879 2.471018 4.460694 2.434984 0.000000 3.779275 4.835652 4.312066 4.919595 5.772724 6.243397 6.630900 2.470450 2.567811 1.414524 3.556266 1.411971 2.802394 0.000000 3.768586 4.581240 4.963804 4.394460 6.178946 5.713680 6.629009 2.471450 2.578732 1.420885 3.184015 2.807154 1.406242 2.415338 0.000000 6.636828 3.029481 7.623031 7.249815 9.020650 8.693684 9.531623 5.249016 1.547870 2.567567 2.560884 4.892336 4.482777 3.702185 3.149037 0.000000 8.774794 1.476590 9.669617 9.655935 10.807725 10.778257 11.596316 7.477410 3.843994 4.966536 2.452796 7.148830 6.665168 5.980468 5.412626 4.261148 0.000000 8.568756 1.476423 9.214353 9.620694 10.529184 10.880187 11.464543 7.199599 3.124103 4.465953 2.470302 6.438860 6.750396 5.087511 5.485042 3.755325 2.443583 0.000000 2.149792 9.240156 1.118556 2.827079 2.187293 3.430750 2.878679 2.976762 6.960217 5.506451 7.838605 3.133775 4.324341 4.506661 5.391452 7.779265 10.211845 9.551439 0.000000 2.107968 8.337666 1.103502 3.413225 2.168017 3.918669 3.497989 2.630285 6.348919 4.939857 6.938600 2.592916 3.987318 3.903842 4.934628 7.447980 9.176131 8.608831 1.791982 0.000000 2.122703 8.458747 3.418117 1.100637 3.923788 2.181121 3.493308 2.638017 6.378608 4.954614 7.026800 4.006968 2.579571 4.956891 3.898504 6.755603 9.154488 9.323792 3.814706 4.218980 0.000000 2.137618 9.336193 2.783437 1.118076 3.352406 2.176730 2.811254 2.988707 7.009902 5.543340 7.911705 3.986099 3.594156 5.148527 4.845171 7.407371 10.219964 9.996873 2.671626 3.791093 1.782289 0.000000 3.438459 10.783013 2.172391 3.925834 1.107145 3.496484 2.196354 4.628524 8.778074 7.312040 9.354045 4.975258 5.863435 6.353312 7.063577 9.774353 11.548055 11.109084 2.461913 2.513233 4.966917 4.164534 0.000000 2.790366 9.887528 2.169528 3.344081 1.107499 2.800484 2.176931 3.959303 8.090138 6.627044 8.436299 4.622570 4.932448 5.922250 6.166635 9.118365 10.479528 10.378972 3.089998 2.439535 4.158579 4.040675 1.786336 0.000000 2.792265 9.930229 3.353788 2.173502 2.802835 1.107354 2.182235 3.955799 8.094855 6.624873 8.459967 5.212403 4.294607 6.390500 5.671688 8.772330 10.438517 10.739089 4.096675 4.121915 2.490620 3.089940 3.825983 2.623472 0.000000 3.449615 10.862619 3.951796 2.172871 3.496034 1.107077 2.196236 4.635065 8.799753 7.322668 9.403782 5.875238 4.973690 7.079396 6.351536 9.248462 11.500603 11.678077 4.255364 4.970074 2.511381 2.473252 4.356558 3.822406 1.788711 0.000000 3.950814 11.788452 3.517531 3.502830 2.192245 2.195748 1.106165 5.367655 9.781044 8.256148 10.307189 6.269811 6.192819 7.644562 7.578933 10.548985 12.428587 12.390742 3.880992 4.335222 4.346759 3.824417 2.553950 2.501748 2.513540 2.559046 0.000000 3.349321 11.302807 2.844276 2.811768 2.183423 2.180200 1.110080 4.697427 9.069419 7.549118 9.839795 5.463430 5.657618 6.846122 6.994779 9.718772 12.123666 11.832500 2.717510 3.856507 3.817797 2.628618 2.509258 3.093564 3.094914 2.503128 1.781433 0.000000 6.263661 2.801033 6.906523 7.258061 8.348067 8.638625 9.175278 4.867481 1.108960 2.135757 2.174043 4.007752 4.606343 2.597156 3.450899 2.162936 4.221605 2.804740 7.071998 6.449600 7.052444 7.463050 8.931384 8.414452 8.704456 9.395711 10.184210 9.391180 0.000000 6.218781 2.163655 6.947690 7.299162 8.126755 8.420262 9.042885 4.938326 2.188773 2.688947 1.121637 4.446483 4.467906 3.367455 3.412465 3.519447 2.848275 2.723387 7.485411 6.377771 7.016186 7.856542 8.795628 7.858558 8.164166 9.259892 9.901935 9.543261 2.517897 0.000000 6.379931 2.101165 7.416172 7.155198 8.563626 8.319238 9.213299 5.086765 2.176431 2.768119 1.107705 4.994786 4.147100 3.997253 2.896010 2.803076 2.552130 3.396888 7.955004 7.088092 6.617167 7.712984 9.387237 8.316419 8.044935 9.000071 10.076389 9.708990 3.080686 1.789102 0.000000 2.750785 6.919761 2.572394 4.055551 4.061968 5.151329 5.087533 2.194420 4.727658 3.446195 5.612111 1.093849 3.439236 2.160059 3.900007 5.774961 7.983835 7.061097 2.593301 2.081520 4.569331 4.165456 4.428140 4.427753 5.473663 6.076271 6.085722 5.197653 4.654749 5.211343 5.967982 0.000000 2.718866 6.574899 4.179177 2.782822 5.007855 3.886819 5.080730 2.192419 4.735832 3.448407 5.164230 3.436793 1.095104 3.896649 2.158220 5.168317 7.177004 7.556720 4.760337 4.536521 2.024442 3.494330 6.050949 4.954736 3.757445 4.405148 5.925655 5.559156 5.566488 5.220574 4.646722 4.362851 0.000000 4.655124 4.830537 4.933211 5.855678 6.407145 7.150897 7.381804 3.454445 2.766811 2.171924 3.770972 2.166234 3.900324 1.098042 3.415848 3.948137 6.072642 4.756486 5.007325 4.376976 5.983638 5.998946 6.841784 6.590866 7.334488 8.012704 8.390695 7.534947 2.331295 3.516062 4.463572 2.463427 4.994665 0.000000 4.634240 4.365935 5.926308 5.046998 7.047046 6.300050 7.372418 3.451981 2.792308 2.183597 3.118691 3.904320 2.156781 3.418147 1.097402 2.978147 5.026677 5.495548 6.383702 5.952579 4.353746 5.525884 7.987435 6.972104 6.174977 6.825777 8.275779 7.771743 3.840712 3.590133 2.509954 4.997287 2.455725 4.335192 0.000000 7.699436 2.629552 8.655061 8.343072 10.055978 9.774712 10.609575 6.299016 2.186483 3.513764 2.751037 5.867925 5.528828 4.593219 4.159175 1.103961 3.831811 3.257338 8.817628 8.417719 7.836281 8.511142 10.791084 10.119710 9.819286 10.335052 11.620628 10.809315 2.526135 3.789760 3.093189 6.707597 6.190031 4.669681 3.883932 0.000000 6.580730 4.021122 7.500074 7.120494 8.951791 8.625698 9.402715 5.241635 2.199786 2.850095 3.526068 4.814656 4.637159 3.710569 3.477029 1.105030 5.323044 4.514664 7.498686 7.398109 6.690550 7.110937 9.659514 9.182950 8.843116 9.132484 10.459923 9.463891 2.487959 4.364179 3.830644 5.602230 5.361979 3.884921 3.490955 1.803671 0.000000 6.519383 3.444998 7.664448 6.958549 8.974082 8.358856 9.345988 5.196305 2.202464 2.828534 2.864984 5.143104 4.181425 4.141385 2.876015 1.106238 4.399281 4.476909 7.891469 7.604163 6.319936 7.173729 9.817292 9.030320 8.384583 8.830049 10.328945 9.577553 3.094960 3.860864 2.658224 6.127993 4.660541 4.627448 2.356686 1.782613 1.786752 0.000000 8.618896 2.121058 9.641310 9.364391 10.720524 10.449790 11.387649 7.364292 4.035895 5.006076 2.680861 7.243923 6.384399 6.174353 5.162607 4.258494 1.104706 3.396850 10.224454 9.251216 8.759823 9.964646 11.538023 10.369138 10.068464 11.101356 12.194284 11.942963 4.660902 3.218751 2.302454 8.168653 6.744855 6.449590 4.583775 3.933262 5.360251 4.112339 0.000000 8.744168 2.180599 9.545691 9.718607 10.599665 10.740353 11.480356 7.518484 4.312889 5.237590 2.799650 7.171907 6.815850 6.093428 5.689844 5.033852 1.120652 2.794423 10.165559 8.967762 9.288141 10.361341 11.299155 10.182860 10.325869 11.526442 12.257937 12.076284 4.617805 2.743696 2.937126 7.942901 7.331880 6.162572 5.423113 4.741030 6.078270 5.198009 1.799540 0.000000 9.834766 2.122356 10.717999 10.707074 11.883440 11.856446 12.676983 8.515114 4.646391 5.904225 3.406944 8.130840 7.701479 6.902945 6.409310 4.859597 1.105344 2.669142 11.224435 10.211241 10.192106 11.236404 12.608663 11.569786 11.531471 12.564881 13.520822 13.182536 4.896705 3.847358 3.575153 8.940220 8.216075 6.900593 5.986782 4.207749 5.873643 5.050866 1.788178 1.799080 0.000000 9.657439 2.118451 10.317209 10.681981 11.633321 11.950595 12.560110 8.280697 4.093523 5.505428 3.417589 7.529440 7.779794 6.165169 6.477169 4.454510 2.643665 1.104867 10.642158 9.711293 10.349198 11.047167 12.212352 11.474922 11.799296 12.729954 13.486303 12.924448 3.780240 3.745139 4.208209 8.144685 8.549537 5.803125 6.387735 3.730102 5.193624 5.139005 3.641274 3.079426 2.388408 0.000000 8.475279 2.175717 8.994732 9.639569 10.245619 10.812858 11.292636 7.173038 3.583719 4.677245 2.791033 6.346955 6.869616 5.082235 5.729832 4.544176 2.808703 1.121105 9.390060 8.284470 9.432818 10.077632 10.762981 10.029648 10.621335 11.681410 12.175179 11.712061 3.185416 2.570312 3.741341 6.872318 7.704307 4.680257 5.871502 4.225928 5.282456 5.246811 3.824513 2.698200 3.143697 1.801365 0.000000 8.301585 2.130406 8.888002 9.347120 10.281968 10.678163 11.204330 6.916970 2.796629 4.154445 2.742941 6.032794 6.580771 4.635583 5.333007 3.349692 3.400157 1.103494 9.103270 8.307507 9.106074 9.609204 10.819605 10.245454 10.648768 11.462479 12.177893 11.475424 2.166635 3.070586 3.768561 6.586922 7.468477 4.167077 5.467972 2.900911 3.883933 4.268621 4.228066 3.828365 3.647820 1.782555 1.799150 0.000000 C16H26N2 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 0 220.18459999999993 AuxInfo=1/0/N:16,17,18,7,5,6,14,15,12,13,3,4,11,9,10,8,2,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,15.3,16.3/rA:44NNCCCCCC3CC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;;s9;s2s9;s8;s8;s10s12;s10s13;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2251657 0.1358932 0.1335075 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= 12880 NPrTT= 64002 LenC2= 10936 LenP2D= 34398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.48D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -733.405202511486 -733.518388760284 -0.113186248798 -733.742830605281 -0.224441844997 -733.740141169222 0.002689436059 -733.762477764851 -0.022336595629 -733.763529008486 -0.001051243635 -733.763559135889 -0.000030127403 -733.763566137701 -0.000007001811 -733.763551484685 0.000014653016 -733.763550864813 0.000000619872 -733.763551990020 -0.000001125207 -733.763552070222 -0.000000080202 -733.763552090888 -0.000000020666 -733.763552091313 -0.000000000425 -733.763552091386 -0.000000000073 -733.763552091409 -0.000000000024 -733.763552091 16 7.297926128550e+02 -4.286089779237e+03 1.531117627916e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777744. IVT= 183286 IEndB= 183286 NGot= 402653184 MDV= 37199993 LenX= 37199993 LenY= 37145728 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607252. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.00D+02 1.05D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.11D+02 2.17D+00. 132 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 2.99D-01 4.03D-02. 132 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 1.03D-04 7.51D-04. 59 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 7.43D-09 6.81D-06. 3 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 2.65D-13 3.27D-08. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.73D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.77D-15 Solved reduced A of dimension 592 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.948 -1.715 167.416 -7.110 -7.687 136.787 407.320 -3.996 316.338 -19.130 -30.563 227.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3221.100S Wed Dec 6 18:02:48 2017 -14.00261 -13.97984 -9.93117 -9.92307 -9.92217 -9.90562 -9.90265 -9.90223 -9.89384 -9.89375 -9.89350 -9.89330 -9.88974 -9.88929 -9.88909 -9.88823 -9.88684 -9.86397 -0.85402 -0.82590 -0.76133 -0.72529 -0.69872 -0.68651 -0.65892 -0.64340 -0.62811 -0.60896 -0.58466 -0.57079 -0.54734 -0.52853 -0.51816 -0.49587 -0.48505 -0.46956 -0.42869 -0.41524 -0.41131 -0.40597 -0.40445 -0.39371 -0.38401 -0.38168 -0.37986 -0.37085 -0.36200 -0.35699 -0.35458 -0.34069 -0.33585 -0.33380 -0.32737 -0.31514 -0.31264 -0.30983 -0.30520 -0.29466 -0.29094 -0.28332 -0.27946 -0.27621 -0.27367 -0.26366 -0.22766 -0.21071 -0.15319 -0.15017 -0.02358 -0.01061 0.08146 0.08534 0.08806 0.09846 0.10182 0.10251 0.10591 0.11078 0.11354 0.11572 0.11881 0.12189 0.12652 0.13105 0.14661 0.15208 0.15260 0.15741 0.16196 0.16298 0.17668 0.17834 0.18148 0.18306 0.18415 0.18798 0.18983 0.19464 0.19780 0.20092 0.20381 0.20526 0.20925 0.21459 0.22427 0.23002 0.23106 0.23552 0.24091 0.25101 0.25824 0.26586 0.27181 0.28574 0.29068 0.29200 0.29785 0.30146 0.30521 0.31176 0.31677 0.32242 0.32458 0.33337 0.34198 0.34432 0.35062 0.35255 0.36169 0.36842 0.37654 0.37765 0.38762 0.39923 0.40172 0.40828 0.41294 0.42390 0.43178 0.43608 0.43921 0.45251 0.45518 0.45693 0.46872 0.48009 0.48481 0.49019 0.49711 0.50080 0.51730 0.54017 0.54290 0.55722 0.55982 0.57676 0.61057 0.61931 0.64760 0.65272 0.66088 0.67983 0.71655 0.73912 0.76707 0.79603 0.81440 0.83276 0.83873 0.85294 0.87917 0.90418 0.92167 0.92203 0.93372 0.94490 0.95191 0.97128 0.98546 0.99042 1.00571 1.01171 1.02455 1.03729 1.05021 1.05722 1.06700 1.07664 1.09803 1.10377 1.10977 1.11356 1.13239 1.13838 1.15528 1.15743 1.16245 1.16414 1.17167 1.18739 1.20512 1.21320 1.25047 1.27223 1.29144 1.31096 1.32996 1.36180 1.39791 1.40584 1.46420 1.50571 1.53277 1.59371 22.35074 22.49814 22.53166 22.56640 22.58220 22.59580 22.60198 22.60619 22.62719 22.65100 22.66702 22.67128 22.67275 22.72553 22.75574 22.80928 31.54062 31.58516 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.166058 -0.082916 -0.401575 -0.383114 -0.393367 -0.380281 -0.401631 0.460189 -0.243480 0.570454 -0.381656 -0.385570 -0.415207 -0.502998 -0.416263 -0.721699 -0.616382 -0.626457 0.191001 0.223471 0.214987 0.197383 0.196591 0.205526 0.205296 0.195064 0.219037 0.190867 0.209890 0.201923 0.213865 0.230937 0.215804 0.225236 0.222268 0.244051 0.215973 0.201337 0.226037 0.186276 0.218693 0.218417 0.187431 0.230648 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 N N C C C C C C C C C C C C C C C C -0.166058 -0.082916 0.012897 0.029256 0.008750 0.020080 0.008273 0.460189 -0.033591 0.570454 0.034133 -0.154632 -0.199403 -0.277761 -0.193995 -0.060337 0.014624 0.010039 0.00000 -7.50971582e-01 2.33603040e-01 2.38335802e-01 2.79948433e+02 -1.71518366e+00 1.67416314e+02 -7.11045164e+00 -7.68657429e+00 1.36786523e+02 -25.6620 -13.0082 -8.2405 -0.0007 -0.0005 -0.0003 8.3117 21.4894 29.9101 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 4.3123 19.5598 29.7188 60.1245 68.7323 85.1544 103.0528 167.5273 186.3892 190.5321 194.5960 214.4510 224.3288 238.3410 249.4795 279.5131 317.7721 343.6693 359.9129 369.8334 410.3491 413.9143 429.4723 438.5753 444.3445 485.8366 504.8742 549.1976 587.2115 637.5714 686.5194 735.2975 774.4904 802.6962 808.0191 811.9733 830.1864 839.5799 850.1266 883.9883 910.0766 913.9576 919.8845 935.4416 950.7437 951.8194 996.3158 1016.3526 1021.3628 1028.7277 1036.3550 1061.5718 1082.5298 1085.1959 1089.0978 1111.6548 1124.5239 1127.0159 1128.9746 1141.3614 1152.6031 1186.6802 1197.7320 1222.1654 1229.0048 1236.8681 1257.0989 1263.9052 1270.9041 1276.1619 1282.4669 1318.5795 1327.9232 1331.9619 1342.7813 1347.9469 1349.5047 1355.7673 1357.0791 1373.2617 1379.4567 1383.3122 1415.9736 1423.5899 1437.7408 1452.5344 1457.5629 1460.6647 1460.7658 1464.0687 1465.5446 1468.0430 1472.8482 1475.1425 1477.6913 1482.5134 1485.1292 1511.6403 1566.7392 1627.0325 2836.5320 2840.1278 2859.1063 2869.4747 2877.5590 2967.8745 2973.7467 2978.7551 2984.7742 2986.2816 3010.8056 3014.3884 3023.8467 3036.2899 3043.9977 3049.4187 3055.2087 3070.9126 3073.7226 3079.9901 3084.0293 3088.8318 3107.7229 3112.4227 3146.7868 3157.1582 2.9318 4.0485 2.8693 3.0947 3.5531 2.5689 3.3925 2.4595 2.6290 1.3382 2.7534 1.4056 1.5230 1.1791 2.3451 2.8930 2.9595 3.3375 1.7816 1.9367 2.9310 3.5158 2.9562 2.8238 2.9479 2.1212 2.5235 2.3342 2.7716 6.7837 3.2023 3.6249 3.7817 1.5399 1.5295 1.8166 2.6290 2.8206 1.4132 2.2561 1.4545 2.1868 3.1764 1.4394 1.3707 1.3157 2.9527 1.8833 2.0717 2.0342 1.6261 1.9289 1.6188 1.3755 1.4434 2.2407 1.5972 2.1995 2.2533 1.5808 1.2738 1.8263 1.1966 2.1185 2.0737 1.5140 2.3769 1.2641 1.1884 1.3962 1.8960 1.3016 1.5145 1.2781 1.3849 1.6381 1.7079 1.5635 1.3953 1.6483 1.2166 2.4185 1.1768 3.0731 1.1563 1.0936 1.0785 1.0565 1.0800 1.0614 1.0931 1.0862 1.0679 1.0593 1.0959 1.0533 1.0525 2.6768 6.3639 6.4326 1.0679 1.0574 1.0590 1.0708 1.0721 1.0633 1.0822 1.0354 1.0611 1.0608 1.0890 1.0720 1.0714 1.0962 1.0994 1.0938 1.1020 1.0988 1.1007 1.1005 1.0882 1.1001 1.0890 1.0875 1.0934 1.0931 0.0000 0.0009 0.0015 0.0066 0.0099 0.0110 0.0212 0.0407 0.0538 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