Gaussian 09 GINC-KIMIK2158 CBGUSER 000160261 EM64L-G09RevD.01 4-Sep-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 316.2255999999998 0 1 AuxInfo=1/0/N:22,23,24,25,16,17,14,15,10,11,20,21,12,13,6,7,18,19,8,9,4,5,2,3,1/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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:47OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s6;s7;s10;s11;s8;s9;s12s14;s13s15;s2s12;s3s13;s4s18;s5s19;s4;s4;s5;s5;s10;s11;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23204.inp" -scrdir="/scratch/" chk=000160261.chk nprocshared=12 mem=21GB #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 000160261 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 9 18 19 20 22 23 21 24 25 7 8 10 9 11 14 15 12 26 13 27 16 18 17 19 16 28 17 29 30 31 20 21 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.3621 1.3621 1.2482 1.2482 1.4588 1.4638 1.4636 1.4589 1.4636 1.4637 1.4256 1.3914 1.4071 1.3914 1.4071 1.3939 1.394 1.4014 1.0856 1.4014 1.0856 1.3968 1.4549 1.3967 1.455 1.3977 1.0836 1.3977 1.0835 1.0881 1.0881 1.5365 1.5365 1.0966 1.0965 1.0967 1.0965 1.0967 1.0966 1.0936 1.0958 1.0957 1.0961 1.0966 1.0968 1.0936 1.0957 1.0961 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 8 20 20 22 21 21 24 7 7 8 6 6 9 1 1 6 1 1 7 6 6 12 7 7 13 10 10 16 11 11 17 8 8 16 9 9 17 12 12 14 13 13 15 2 2 12 3 3 13 4 4 4 18 18 32 5 5 5 19 19 34 4 4 4 36 36 37 4 4 4 39 39 40 5 5 5 42 42 43 5 5 5 45 45 46 1 4 4 4 5 5 5 6 6 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 9 22 23 23 24 25 25 8 10 10 9 11 11 6 14 14 7 15 15 12 26 26 13 27 27 16 18 18 17 19 19 16 28 28 17 29 29 14 30 30 15 31 31 12 20 20 13 21 21 18 32 33 32 33 33 19 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 107.1643 110.5801 110.598 110.3174 110.5889 110.5914 110.3142 105.9889 135.6267 118.3845 105.9928 135.627 118.3802 110.4258 125.4613 124.1129 110.4282 125.4519 124.1199 118.7951 119.3118 121.8851 118.7955 119.3107 121.8863 121.0165 119.3967 119.5868 121.0182 119.3893 119.5924 116.4778 121.8857 121.6364 116.4689 121.8902 121.6408 121.2132 120.5782 118.208 121.2173 120.5807 118.2012 120.5075 119.8358 119.6567 120.5037 119.8395 119.6568 110.3395 110.4421 110.4088 109.8607 106.8367 108.8758 110.3313 110.4342 110.4136 109.8638 106.841 108.8802 110.0216 112.0201 113.189 107.6456 105.3121 108.2974 110.5764 110.5252 112.2184 106.5937 108.3804 108.3484 112.0268 110.0242 113.1849 107.6457 108.2968 105.3069 110.5783 112.2215 110.5191 108.3844 106.5892 108.3497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 22 22 22 23 23 23 20 20 20 23 23 23 20 20 20 22 22 22 24 24 24 25 25 25 21 21 21 25 25 25 21 21 21 24 24 24 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 1 1 6 6 1 1 7 7 6 6 26 26 7 7 27 27 10 10 18 18 10 10 16 16 11 11 19 19 11 11 17 17 8 8 28 28 9 9 29 29 2 2 2 12 12 12 3 3 3 13 13 13 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 8 8 9 9 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 6 14 7 15 18 32 33 18 32 33 36 37 38 36 37 38 39 40 41 39 40 41 19 34 35 19 34 35 42 43 44 42 43 44 45 46 47 45 46 47 9 11 9 11 1 14 1 14 12 26 12 26 1 15 1 15 13 27 13 27 16 28 16 28 17 29 17 29 16 18 16 18 17 19 17 19 14 30 14 30 2 20 2 20 15 31 15 31 3 21 3 21 12 30 12 30 13 31 13 31 4 32 33 4 32 33 5 34 35 5 34 35 -0.0079 -179.9982 -0.0058 -179.9947 -59.9989 61.659 -177.8723 177.4985 -60.8437 59.6251 -177.4214 -57.7261 65.0711 -54.755 64.9403 -172.2625 -177.0853 -59.2931 61.7723 60.2588 178.051 -60.8836 -60.004 61.6471 -177.8806 177.496 -60.8529 59.6194 -57.721 -177.4226 65.0773 64.9407 -54.7608 -172.2609 -177.0706 61.7785 -59.2865 60.2691 -60.8818 178.0532 -0.0206 179.9821 179.9881 -0.0091 0.018 -179.9916 -179.989 0.0015 -179.9891 -0.9977 0.0205 179.0119 0.0167 -179.9942 -179.9855 0.0036 179.9962 -0.9829 -0.0008 179.0201 179.9853 -0.092 -0.0037 179.919 179.9857 -0.0911 -0.0017 179.9215 -0.0407 179.9497 -179.0049 0.9855 -0.0036 -179.9999 -178.9981 1.0056 0.0393 -179.6668 -179.9511 0.3428 -149.9725 30.01 30.0181 -149.9994 0.0056 -179.6774 -179.9981 0.3188 -149.9915 30.0001 30.0122 -149.9963 -0.0165 179.6964 -179.9394 -0.2265 -0.0029 179.6875 -179.9263 -0.2359 -29.8829 -151.8844 90.166 150.1345 28.1329 -89.8166 -29.8847 -151.8731 90.1679 150.1237 28.1353 -89.8237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 256 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 14902 LenP2D= 45618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.83D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00286 0.00723 0.00848 0.00849 0.00850 0.00867 0.00913 0.01132 0.01356 0.01776 0.01869 0.01910 0.01931 0.01997 0.02020 0.02030 0.02057 0.02065 0.02086 0.02115 0.02125 0.02128 0.02146 0.02155 0.02159 0.02168 0.02170 0.02188 0.02336 0.03459 0.03563 0.04551 0.04703 0.06268 0.06345 0.07013 0.07049 0.07150 0.07203 0.07506 0.07529 0.07607 0.07627 0.10035 0.10412 0.13508 0.13642 0.14430 0.15743 0.15992 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16017 0.16054 0.16102 0.16213 0.18098 0.18326 0.18409 0.18782 0.22167 0.22202 0.22454 0.22976 0.23507 0.23585 0.24615 0.24617 0.24706 0.24997 0.25000 0.25000 0.25002 0.25023 0.26033 0.26543 0.28845 0.31954 0.32689 0.33778 0.34044 0.34054 0.34064 0.34068 0.34091 0.34107 0.34119 0.34145 0.34155 0.34158 0.34177 0.34237 0.34400 0.34734 0.34995 0.35034 0.35115 0.35326 0.35423 0.35567 0.35596 0.36213 0.36507 0.36515 0.37112 0.37210 0.37601 0.38487 0.38999 0.39674 0.41174 0.41662 0.41962 0.44364 0.45013 0.45304 0.45656 0.45840 0.46022 0.46366 0.46384 0.48577 0.51461 0.83907 0.84180 RFO step: Lambda=-1.50404987D-07. 1 2 3 0.00153934 0.00000119 0.00000000 0.00000068 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A85 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 2.67751 2.67751 2.38708 2.38708 2.76574 2.79243 2.78825 2.76573 2.79243 2.78825 2.76580 2.69613 2.66359 2.69613 2.66359 2.64807 2.64807 2.68483 2.06800 2.68483 2.06800 2.70295 2.84866 2.70295 2.84866 2.66062 2.06512 2.66062 2.06512 2.06858 2.06858 2.90945 2.90944 2.13034 2.09509 2.13034 2.09509 2.08638 2.11812 2.07925 2.08681 2.08869 2.11848 2.11812 2.08638 2.07926 2.08681 2.11848 2.08869 1.83967 1.99205 1.95648 1.96440 1.99204 1.95649 1.96441 1.85156 2.35600 2.07563 1.85156 2.35600 2.07562 1.94100 2.18389 2.15830 1.94100 2.18389 2.15830 2.07743 2.09433 2.11143 2.07743 2.09432 2.11143 2.09441 2.14265 2.04609 2.09442 2.14264 2.04610 2.03221 2.12049 2.13048 2.03221 2.12049 2.13048 2.12838 2.04748 2.10732 2.12838 2.04748 2.10733 2.10179 2.13063 2.05076 2.10180 2.13063 2.05075 2.01270 1.96646 1.89154 1.86630 1.87046 1.84721 2.01268 1.96646 1.89155 1.86630 1.87046 1.84721 1.90433 1.96926 1.91095 1.88589 1.88653 1.90501 1.90634 1.92106 1.98509 1.88137 1.87947 1.88740 1.96926 1.90434 1.91095 1.88590 1.90501 1.88654 1.90634 1.98509 1.92106 1.87947 1.88137 1.88740 -0.00031 3.14111 -0.00031 3.14111 -1.16060 0.98868 3.02670 2.86312 -1.27079 0.76723 3.08868 -1.09811 1.02720 -0.93901 1.15738 -3.00049 -3.04196 -0.97963 1.14124 0.96747 3.02980 -1.13252 -1.16053 0.98873 3.02677 2.86318 -1.27074 0.76729 -1.09812 3.08867 1.02719 1.15739 -0.93901 -3.00048 -3.04197 1.14124 -0.97964 0.96746 -1.13252 3.02979 -0.00092 -3.13896 -3.13897 0.00617 0.00077 -3.14065 3.13950 -0.00192 3.14035 0.00062 0.00265 -3.13709 0.00078 -3.14064 3.13950 -0.00192 3.14035 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0.00043 0.00045 0.00043 -0.00025 -0.00023 -0.00024 -0.00047 -0.00049 -0.00045 0.00007 0.00005 0.00008 -0.00031 -0.00006 -0.00006 0.00020 0.00026 0.00018 0.00006 -0.00002 -0.00029 -0.00007 -0.00001 0.00021 0.00026 0.00019 0.00006 -0.00002 -0.00029 -0.00007 -0.00001 0.00021 0.00000 -0.00010 0.00009 -0.00001 0.00000 -0.00010 0.00009 -0.00001 -0.00002 0.00011 -0.00025 -0.00011 -0.00002 0.00011 -0.00025 -0.00011 0.00010 -0.00006 -0.00003 -0.00018 0.00033 0.00028 0.00046 0.00041 0.00010 -0.00006 -0.00003 -0.00018 0.00039 0.00023 0.00052 0.00035 -0.00012 0.00004 -0.00003 0.00013 -0.00012 0.00004 -0.00003 0.00013 -0.00044 -0.00042 -0.00052 -0.00039 -0.00037 -0.00047 -0.00069 -0.00069 -0.00078 -0.00052 -0.00052 -0.00061 0.00013 0.00013 -0.00006 -0.00006 0.00011 0.00009 0.00007 0.00012 0.00010 0.00007 -0.00007 -0.00016 0.00002 -0.00016 0.00002 -0.00004 -0.00004 0.00003 -0.00003 0.00003 -0.00003 -0.00004 0.00005 -0.00004 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00025 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-0.00021 -0.00049 -0.00048 -0.00049 0.00005 0.00006 0.00005 0.00063 0.00073 0.00077 0.00130 0.00140 0.00144 0.00047 0.00052 0.00050 -0.00024 -0.00019 -0.00021 -0.00049 -0.00050 -0.00048 0.00005 0.00005 0.00006 -0.00029 -0.00003 -0.00003 0.00023 0.00025 0.00018 0.00004 -0.00003 -0.00027 -0.00005 0.00002 0.00024 0.00025 0.00018 0.00004 -0.00003 -0.00027 -0.00005 0.00002 0.00024 -0.00001 -0.00010 0.00007 -0.00003 -0.00001 -0.00010 0.00007 -0.00003 -0.00005 0.00014 -0.00027 -0.00008 -0.00005 0.00015 -0.00027 -0.00008 0.00009 0.00000 -0.00009 -0.00019 0.00039 0.00041 0.00058 0.00060 0.00009 0.00000 -0.00009 -0.00019 0.00050 0.00031 0.00069 0.00050 -0.00010 0.00000 0.00000 0.00010 -0.00010 0.00000 0.00000 0.00010 -0.00092 -0.00088 -0.00097 -0.00095 -0.00090 -0.00099 -0.00121 -0.00118 -0.00126 -0.00101 -0.00099 -0.00106 2.67764 2.67764 2.38702 2.38702 2.76584 2.79252 2.78832 2.76585 2.79252 2.78832 2.76573 2.69597 2.66361 2.69597 2.66361 2.64803 2.64803 2.68486 2.06797 2.68486 2.06797 2.70291 2.84871 2.70291 2.84871 2.66061 2.06510 2.66061 2.06510 2.06858 2.06858 2.90920 2.90921 2.13015 2.09506 2.13015 2.09506 2.08639 2.11799 2.07921 2.08678 2.08864 2.11839 2.11799 2.08639 2.07920 2.08678 2.11839 2.08864 1.83959 1.99200 1.95618 1.96417 1.99201 1.95617 1.96416 1.85160 2.35600 2.07557 1.85160 2.35600 2.07557 1.94099 2.18378 2.15841 1.94099 2.18378 2.15841 2.07741 2.09439 2.11138 2.07741 2.09438 2.11138 2.09444 2.14264 2.04607 2.09444 2.14264 2.04607 2.03218 2.12050 2.13051 2.03218 2.12050 2.13051 2.12835 2.04750 2.10733 2.12835 2.04750 2.10733 2.10178 2.13070 2.05070 2.10177 2.13071 2.05070 2.01274 1.96633 1.89156 1.86640 1.87032 1.84731 2.01276 1.96633 1.89156 1.86640 1.87031 1.84730 1.90426 1.96922 1.91093 1.88592 1.88660 1.90506 1.90638 1.92101 1.98500 1.88138 1.87950 1.88747 1.96921 1.90426 1.91094 1.88592 1.90506 1.88660 1.90637 1.98500 1.92101 1.87950 1.88139 1.88747 -0.00040 3.14108 -0.00041 3.14108 -1.15982 0.98952 3.02761 2.86454 -1.26929 0.76879 3.08917 -1.09766 1.02767 -0.93920 1.15715 -3.00070 -3.04246 -0.98012 1.14075 0.96752 3.02986 -1.13247 -1.15990 0.98946 3.02754 2.86448 -1.26934 0.76874 -1.09765 3.08919 1.02769 1.15715 -0.93919 -3.00070 -3.04246 1.14074 -0.98012 0.96752 -1.13247 3.02986 -0.00121 -3.13899 -3.13900 0.00640 0.00102 -3.14047 3.13954 -0.00195 3.14008 0.00057 0.00267 -3.13684 0.00102 -3.14046 3.13954 -0.00195 3.14008 0.00057 0.00267 -3.13684 -3.14051 0.00141 0.00096 -3.14030 -3.14051 0.00141 0.00096 -3.14030 -0.00255 3.13100 3.13695 -0.01269 -0.00255 3.13100 3.13694 -0.01269 0.00162 3.14093 -3.13236 0.00695 3.12697 -0.01137 -0.02246 3.12238 0.00163 3.14093 -3.13236 0.00694 3.12683 -0.01134 -0.02260 3.12243 -0.00078 -3.14002 3.14048 0.00125 -0.00079 -3.14002 3.14048 0.00125 0.05766 -2.14380 2.16501 -3.08724 0.99449 -0.97989 0.05757 -2.14389 2.16492 -3.08751 0.99421 -0.98017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000018 0.006714 0.001539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.284946e-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 R47 R48 R49 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 9 18 19 20 22 23 21 24 25 7 8 10 9 11 14 15 12 26 13 27 16 18 17 19 16 28 17 29 30 31 20 21 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.4169 1.4169 1.2632 1.2632 1.4636 1.4777 1.4755 1.4636 1.4777 1.4755 1.4636 1.4267 1.4095 1.4267 1.4095 1.4013 1.4013 1.4207 1.0943 1.4207 1.0943 1.4303 1.5074 1.4303 1.5074 1.4079 1.0928 1.4079 1.0928 1.0946 1.0946 1.5396 1.5396 1.1273 1.1087 1.1273 1.1087 1.1041 1.1209 1.1003 1.1043 1.1053 1.1211 1.1209 1.1041 1.1003 1.1043 1.1211 1.1053 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 8 20 20 22 21 21 24 7 7 8 6 6 9 1 1 6 1 1 7 6 6 12 7 7 13 10 10 16 11 11 17 8 8 16 9 9 17 12 12 14 13 13 15 2 2 12 3 3 13 4 4 4 18 18 32 5 5 5 19 19 34 4 4 4 36 36 37 4 4 4 39 39 40 5 5 5 42 42 43 5 5 5 45 45 46 1 4 4 4 5 5 5 6 6 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 9 22 23 23 24 25 25 8 10 10 9 11 11 6 14 14 7 15 15 12 26 26 13 27 27 16 18 18 17 19 19 16 28 28 17 29 29 14 30 30 15 31 31 12 20 20 13 21 21 18 32 33 32 33 33 19 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 105.4053 114.1362 112.0981 112.5519 114.1356 112.0986 112.5524 106.0865 134.9887 118.9246 106.0865 134.9887 118.9245 111.2108 125.1276 123.6615 111.2108 125.1277 123.6615 119.0281 119.996 120.9758 119.0281 119.996 120.9758 120.0011 122.7649 117.2323 120.0012 122.7645 117.2327 116.4372 121.4953 122.0675 116.4373 121.4953 122.0674 121.9474 117.3118 120.7407 121.9472 117.3118 120.7409 120.4237 122.0761 117.4999 120.4242 122.0759 117.4995 115.3191 112.6697 108.3771 106.9311 107.1694 105.8374 115.318 112.6697 108.3778 106.9312 107.1696 105.8375 109.1104 112.8304 109.4896 108.0538 108.0904 109.1489 109.2252 110.0687 113.7375 107.7945 107.6859 108.1399 112.8305 109.1105 109.4893 108.0539 109.1488 108.0905 109.225 113.7375 110.0688 107.6859 107.7946 108.14 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 22 22 22 23 23 23 20 20 20 23 23 23 20 20 20 22 22 22 24 24 24 25 25 25 21 21 21 25 25 25 21 21 21 24 24 24 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 1 1 6 6 1 1 7 7 6 6 26 26 7 7 27 27 10 10 18 18 10 10 16 16 11 11 19 19 11 11 17 17 8 8 28 28 9 9 29 29 2 2 2 12 12 12 3 3 3 13 13 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 8 8 9 9 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 6 14 7 15 18 32 33 18 32 33 36 37 38 36 37 38 39 40 41 39 40 41 19 34 35 19 34 35 42 43 44 42 43 44 45 46 47 45 46 47 9 11 9 11 1 14 1 14 12 26 12 26 1 15 1 15 13 27 13 27 16 28 16 28 17 29 17 29 16 18 16 18 17 19 17 19 14 30 14 30 2 20 2 20 15 31 15 31 3 21 3 21 12 30 12 30 13 31 13 31 4 32 33 4 32 33 5 34 35 5 34 -0.0175 179.9725 -0.0177 179.9722 -66.4976 56.647 173.4171 164.0446 -72.8108 43.9593 176.9682 -62.9173 58.8542 -53.8013 66.3133 -171.9152 -174.2916 -56.1289 65.3882 55.4318 173.5946 -64.8884 -66.4936 56.6503 173.421 164.048 -72.8081 43.9626 -62.9174 176.9679 58.8539 66.3137 -53.801 -171.9151 -174.2919 65.388 -56.1291 55.4315 -64.8886 173.5943 -0.0526 -179.8494 -179.8496 0.3536 0.0444 -179.9458 179.8803 -0.1099 179.9289 0.0353 0.1518 -179.7418 0.0445 -179.9456 179.8803 -0.1098 179.9286 0.0353 0.1518 -179.7415 -179.9376 0.0866 0.0512 -179.9246 -179.9373 0.0867 0.0514 -179.9246 -0.1429 179.3848 179.7496 -0.7227 -0.1431 179.385 179.7491 -0.7228 0.0874 179.9622 -179.466 0.4088 179.1402 -0.6748 -1.3198 178.8652 0.0879 179.9624 -179.4659 0.4087 179.1252 -0.667 -1.3344 178.8734 -0.0393 -179.9098 179.9364 0.0659 -0.0397 -179.91 179.9361 0.0658 3.3564 -122.7804 124.1012 -176.8319 57.0314 -56.0871 3.3679 -122.7682 124.113 -176.8435 57.0203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:22,23,24,25,16,17,14,15,10,11,20,21,12,13,6,7,18,19,8,9,4,5,2,3,1/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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:47OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s6;s7;s10;s11;s8;s9;s12s14;s13s15;s2s12;s3s13;s4s18;s5s19;s4;s4;s5;s5;s10;s11;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.299464 0.000000 6.299664 10.479932 0.000000 7.702450 2.752217 10.561456 0.000000 7.701900 10.560387 2.752174 10.487404 0.000000 2.261504 4.728393 6.100936 5.739413 6.892164 0.000000 2.261445 6.100683 4.728619 6.892586 5.739109 1.425612 0.000000 1.362139 4.945465 6.878420 6.392014 7.953035 1.391427 2.249716 0.000000 1.362103 6.878118 4.945658 7.953506 6.391581 2.249714 1.391351 2.192221 0.000000 3.570988 3.553834 6.961435 4.381600 7.369689 1.407059 2.622945 2.403607 3.648559 0.000000 3.570903 6.961246 3.553893 7.370133 4.381504 2.622957 1.407068 3.648578 2.403495 3.437151 0.000000 4.097117 2.349170 8.325734 3.755730 8.753782 2.417334 3.816827 2.743571 4.576377 1.401440 4.795753 0.000000 4.096987 8.325483 2.349229 8.754355 3.755754 3.816843 2.417350 4.576369 2.743462 4.795757 1.401444 6.119960 0.000000 2.449760 4.222181 8.264407 6.029882 9.264069 2.460564 3.599527 1.393876 3.543580 2.843281 4.972480 2.434796 5.963108 0.000000 2.449710 8.264189 4.222382 9.264720 6.029649 3.599647 2.460659 3.543635 1.393970 4.972585 2.843312 5.963220 2.434764 4.841726 0.000000 3.667895 2.844001 8.889521 4.749069 9.595478 2.799166 4.187593 2.373579 4.533313 2.435654 5.414850 1.396788 6.602612 1.397747 5.907620 0.000000 3.667790 8.889222 2.844068 9.596023 4.749009 4.187609 2.799173 4.533302 2.373545 5.414840 2.435598 6.602611 1.396696 5.907535 1.397746 6.804553 0.000000 5.551328 1.248188 9.341447 2.459054 9.488626 3.749151 5.077037 4.198460 5.970697 2.466282 5.860029 1.454928 7.240861 3.757318 7.343207 2.464675 7.875003 0.000000 5.551287 9.341117 1.248212 9.489226 2.459003 5.077054 3.749192 5.970741 4.198445 5.859990 2.466273 7.240826 1.455020 7.343133 3.757413 7.875014 2.464747 8.221109 0.000000 6.424450 2.413908 9.212390 1.458800 9.173346 4.361936 5.480157 5.141105 6.584430 2.979596 5.950834 2.586451 7.344060 4.976494 7.883224 3.808566 8.187576 1.536462 8.113212 0.000000 6.424069 9.211530 2.413980 9.173374 1.458881 5.479812 4.361696 6.584098 5.140796 5.950434 2.979496 7.343584 2.586539 7.882726 4.976416 8.187160 3.808598 8.112729 1.536469 7.833549 0.000000 7.723384 3.024139 11.100891 1.463787 11.350418 6.024493 7.248247 6.430348 8.144182 4.810788 7.893282 3.967747 9.244959 5.874676 9.469966 4.620223 9.943658 2.875087 10.095800 2.402500 9.975634 0.000000 8.689924 4.177511 10.748524 1.463636 10.504907 6.615379 7.595844 7.442515 8.764584 5.278522 7.839402 4.943707 9.179030 7.254561 9.997726 6.051814 10.155412 3.766343 9.722632 2.402636 9.269476 2.402646 0.000000 7.722516 11.099188 3.024190 11.349831 1.463602 7.247520 6.023974 8.143349 6.429707 7.892519 4.810619 9.243970 3.967791 9.468913 5.874333 9.942686 4.620256 10.094664 2.875125 9.975086 2.402542 12.194250 11.509597 0.000000 8.689296 10.747127 4.177547 10.504478 1.463734 7.595300 6.615027 8.763990 7.442043 7.838799 5.278458 9.178231 4.943807 9.996902 7.254360 10.154663 6.051833 9.721740 3.766353 9.269108 2.402687 11.509752 10.391805 2.402528 0.000000 4.418514 3.872045 6.706710 4.130727 6.807140 2.157296 2.958025 3.386995 4.215420 1.085591 3.324753 2.179403 4.725825 3.928714 5.417233 3.427852 5.594666 2.711234 5.565132 2.678263 5.413438 4.823056 4.779808 7.472800 7.127652 0.000000 4.418460 6.706570 3.872053 6.807530 4.130663 2.958027 2.157303 4.215461 3.386898 3.324737 1.085604 4.725807 2.179428 5.417136 3.928760 5.594684 3.427803 5.565193 2.711170 5.413825 2.678122 7.473486 7.128198 4.822902 4.779759 2.873326 0.000000 2.763012 4.912682 8.943154 6.872468 10.097913 3.440567 4.413014 2.170893 4.056753 3.926853 5.816657 3.423214 6.671127 1.083607 5.206980 2.171821 6.416413 4.635154 8.094912 5.926675 8.745328 6.571149 8.148552 10.208482 10.897510 5.012246 6.365087 0.000000 2.762942 8.942855 4.912846 10.098516 6.872147 4.413059 3.440566 4.056746 2.170945 5.816690 3.926789 6.671185 3.423102 5.206964 1.083512 6.416450 2.171786 8.094907 4.635191 8.745745 5.926529 10.209508 10.898282 6.570733 8.148256 6.365100 5.012196 5.357276 0.000000 4.571554 2.608777 9.974629 4.773424 10.661170 3.887264 5.271406 3.359710 5.548112 3.422353 6.502043 2.163648 7.687764 2.139038 6.901450 1.088117 7.854433 2.688827 8.962959 4.124637 9.255646 4.448299 6.174694 11.005756 11.182974 4.331624 6.656673 2.480721 7.334350 0.000000 4.571381 9.974263 2.608804 10.661723 4.773497 5.271375 3.887226 5.548038 3.359627 6.501989 3.422275 7.687715 2.163555 6.901311 2.138928 7.854378 1.088073 8.962904 2.688931 9.256051 4.124786 11.006772 11.183766 4.448605 6.174872 6.656619 4.331559 7.334247 2.480610 8.892249 0.000000 6.063976 3.256798 8.522472 2.109020 8.679018 4.005407 4.996022 4.869644 6.117689 2.754228 5.392969 2.696950 6.749235 4.888011 7.360718 3.910277 7.606132 2.169785 7.491607 1.096568 7.308360 2.673784 2.667439 9.551066 8.868756 2.392897 4.857927 5.864759 8.241068 4.387567 8.654644 0.000000 6.702974 2.899335 8.965735 2.108533 8.618340 4.522348 5.501309 5.471700 6.710296 3.138187 5.788514 3.052322 7.172289 5.473038 7.954947 4.382206 8.126502 2.130466 7.818282 1.096471 7.352196 3.361229 2.657136 9.423148 8.578123 2.549686 5.126806 6.474473 8.876524 4.795555 9.176112 1.784006 0.000000 6.063245 8.521041 3.256935 8.678419 2.109065 4.995329 4.004918 6.116966 4.869070 5.392240 2.754131 6.748328 2.697108 7.359788 4.887791 7.605283 3.910336 7.490603 2.169903 7.307826 1.096663 9.550918 8.868498 2.673730 2.667449 4.857263 2.392818 8.240207 5.864451 8.653774 4.387788 6.914341 6.753455 0.000000 6.703007 8.965464 2.899476 8.618887 2.108662 5.501347 4.522437 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10.336479 3.482228 4.483883 2.181269 4.128897 3.978691 5.888512 3.480454 6.771437 1.092815 5.296245 2.193239 6.506367 4.701418 8.258034 6.057691 8.876377 7.629739 8.451962 11.051023 11.016441 5.072992 6.441155 0.000000 2.796716 9.106865 4.875160 10.336490 7.237411 4.483883 3.482228 4.128897 2.181269 5.888512 3.978689 6.771437 3.480453 5.296244 1.092816 6.506365 2.193239 8.258035 4.701424 8.876396 6.057688 11.051213 11.016382 7.629544 8.452020 6.441155 5.072991 5.451840 0.000000 4.662866 2.418544 10.181861 5.074481 10.760630 3.913595 5.339303 3.396428 5.643950 3.440741 6.556975 2.163546 7.775622 2.180853 7.011154 1.094647 7.951924 2.648079 9.122193 4.178772 9.330354 5.337791 6.429473 11.582988 11.129946 4.347655 6.704213 2.547710 7.458568 0.000000 4.662868 10.181858 2.418573 10.760648 5.074480 5.339305 3.913597 5.643953 3.396431 6.556976 3.440740 7.775624 2.163546 7.011156 2.180855 7.951925 1.094647 9.122199 2.648087 9.330381 4.178778 11.583151 11.129900 5.337630 6.429515 6.704215 4.347655 7.458570 2.547712 9.013365 0.000000 6.441810 3.162884 8.925015 2.164415 8.268213 4.206909 5.204470 5.176454 6.423244 2.861194 5.510859 2.820547 6.903932 5.209953 7.664785 4.167804 7.844261 2.156893 7.671990 1.127325 7.119028 2.760355 2.851015 9.303124 8.068353 2.316990 4.891578 6.223610 8.585382 4.595027 8.885000 0.000000 6.425278 3.158951 8.927320 2.096258 8.308560 4.197589 5.198741 5.160052 6.411933 2.858426 5.511445 2.810371 6.903754 5.189828 7.654339 4.149765 7.838605 2.146469 7.679371 1.108673 7.140228 3.404095 2.552127 9.108128 8.201590 2.331976 4.897428 6.200765 8.572427 4.575260 8.879939 1.783872 0.000000 6.441650 8.924860 3.162816 8.268094 2.164414 5.204315 4.206761 6.423081 5.176305 5.510714 2.861067 6.903784 2.820458 7.664618 5.209824 7.844099 4.167706 7.671865 2.156893 7.118927 1.127326 9.303067 8.068196 2.760366 2.851000 4.891453 2.316880 8.585212 6.223484 8.884837 4.594957 6.642934 6.421227 0.000000 6.425398 8.927436 3.159011 8.308666 2.096265 5.198843 4.197693 6.412047 5.160167 5.511527 2.858513 6.903840 2.810448 7.654454 5.189937 7.838706 4.149858 7.679450 2.146470 7.140327 1.108673 9.108305 8.201660 3.404095 2.552168 4.897490 2.332030 8.572548 6.200877 8.880040 4.575338 6.421412 6.685686 1.783874 0.000000 9.688744 3.828363 12.667010 2.114422 11.756572 7.659825 8.850415 8.297568 9.956298 6.274398 9.262977 5.536374 10.666729 7.811154 11.277436 6.444514 11.575049 4.075031 11.407328 3.405422 10.731820 1.104065 2.655217 12.751033 11.321620 5.963916 8.625621 8.587231 12.122953 6.205389 12.632246 3.779231 4.203661 10.176959 10.032558 0.000000 8.705742 3.733052 11.385883 2.173752 10.498484 6.642714 7.727749 7.380723 8.859790 5.315363 8.068594 4.802693 9.435182 7.075410 10.127016 5.828728 10.359891 3.586000 10.142572 2.810712 9.480629 1.120861 2.817050 11.610651 10.068797 4.936577 7.430264 7.924952 10.995241 5.808562 11.392556 2.633366 3.771967 9.066096 8.679119 1.800644 0.000000 8.252485 2.336464 11.888809 2.116397 11.354785 6.412139 7.709335 6.856829 8.673723 5.108044 8.328841 4.159691 9.735261 6.242612 10.031645 4.879200 10.486511 2.768458 10.651002 2.719588 10.191319 1.100294 3.397460 12.382187 11.117629 5.060224 7.861648 6.953377 10.797695 4.572344 11.564344 3.087887 3.745057 9.701703 9.480779 1.784386 1.809991 0.000000 9.908812 4.844961 11.929491 2.114127 10.686083 7.679344 8.660396 8.585658 9.919765 6.288165 8.797217 5.935606 10.149013 8.384408 11.146563 7.113318 11.223671 4.621870 10.675998 3.383876 9.803482 2.668871 1.104292 11.517814 10.143012 5.682279 7.994850 9.297635 12.089440 7.132323 12.230311 3.850754 3.566120 9.099416 9.249204 2.388900 3.135154 3.638558 0.000000 8.700880 4.609291 10.425314 2.125539 9.260070 6.447016 7.305094 7.458622 8.590838 5.132179 7.361382 5.045774 8.679586 7.451011 9.758218 6.323862 9.770376 4.020665 9.185367 2.670787 8.341965 3.408761 1.105286 9.988387 8.836633 4.435638 6.552184 8.427179 10.722245 6.557983 10.754460 3.215440 2.303594 7.547641 7.908921 3.645783 3.838558 4.220035 1.785254 0.000000 9.019344 4.922278 10.462834 2.183001 9.116372 6.702144 7.510862 7.782518 8.847144 5.366572 7.479909 5.350983 8.788496 7.822559 9.994036 6.689955 9.940369 4.303788 9.214759 2.805367 8.274963 2.818559 1.121053 10.052402 8.525410 4.572276 6.603419 8.826750 10.987651 6.947716 10.911471 2.765452 2.960977 7.671773 7.639263 3.104993 2.721228 3.841346 1.796777 1.802766 0.000000 8.705433 11.385653 3.732800 10.498333 2.173751 7.727510 6.642476 8.859506 7.380436 8.068396 5.315179 9.434969 4.802503 10.126726 7.075117 10.359629 5.828475 10.142404 3.585916 9.480504 2.810701 11.610577 10.068610 1.120861 2.817062 7.430118 4.936460 10.994926 7.924638 11.392291 5.808318 9.066104 8.678896 2.633376 3.771983 12.393813 11.382669 12.108047 11.009530 9.424160 9.643852 0.000000 9.688591 12.666907 3.828201 11.756510 2.114421 8.850297 7.659705 9.956159 8.297424 9.262877 6.274301 10.666623 5.536270 11.277293 7.811003 11.574920 6.444380 11.407249 4.074968 10.731772 3.405413 12.751064 11.321513 1.104065 2.655225 8.625545 5.963848 12.122799 8.587069 12.632115 6.205253 10.177042 10.032395 3.779238 4.203667 13.552896 12.393921 13.259304 12.263836 10.780556 10.770012 1.800644 0.000000 8.252246 11.888638 2.336189 11.354676 2.116392 7.709149 6.411947 8.673504 6.856600 8.328684 5.107887 9.735096 4.159517 10.031425 6.242369 10.486312 4.878977 10.650871 2.768359 10.191227 2.719567 12.382167 11.117482 1.100295 3.397462 7.861527 5.060117 10.797458 6.953121 11.564143 4.572119 9.701737 9.480586 3.087905 3.745029 13.259254 12.108103 12.761690 12.125298 10.553307 10.688800 1.809990 1.784388 0.000000 9.908873 11.929564 4.844958 10.686141 2.114125 8.660441 7.679386 9.919822 8.585711 8.797252 6.288190 10.149055 5.935630 11.146625 8.384461 11.223724 7.113359 10.676042 4.621860 9.803540 3.383878 11.517962 10.143022 2.668875 1.104292 7.994873 5.682287 12.089507 9.297695 12.230368 7.132360 9.099588 9.249136 3.850741 3.566153 12.263963 11.009744 12.125465 11.032072 9.766693 9.413125 3.135164 2.388907 3.638560 0.000000 9.019311 10.462817 4.922231 9.116361 2.183002 7.510834 6.702118 8.847111 7.782489 7.479881 5.366554 8.788466 5.350968 9.994002 7.822531 9.940335 6.689934 9.214743 4.303779 8.274964 2.805373 10.052460 8.525358 2.818569 1.121053 6.603398 4.572261 10.987615 8.826721 10.911436 6.947697 7.671884 7.639156 2.765433 2.961033 10.770045 9.643964 10.688875 9.413056 8.071378 7.868254 2.721247 3.105003 3.841354 1.796777 0.000000 8.701076 10.425493 4.609381 9.260204 2.125540 7.305247 6.447166 8.591021 7.458801 7.361507 5.132291 8.679722 5.045883 9.758407 7.451189 9.770544 6.324010 9.185488 4.020694 8.342090 2.670797 9.988603 8.836719 3.408765 1.105285 6.552274 4.435703 10.722449 8.427371 10.754631 6.558121 7.547862 7.908922 3.215421 2.303639 10.780757 9.424429 10.553543 9.766775 8.584185 8.071506 3.838569 3.645789 4.220033 1.785255 1.802766 0.000000 0.2655697 0.1002959 0.0739477 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= 279 279 279 279 279 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 14794 LenP2D= 45058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.87D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 278 278 278 278 278 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1108.55539611454 -1108.65887540199 -0.103479287456 -1108.67800453124 -0.019129129244 -1108.26538015397 0.412624377270 -1108.96982277253 -0.704442618569 -1108.97966522680 -0.009842454262 -1108.98884906312 -0.009183836321 -1108.98929520738 -0.000446144262 -1108.98934333206 -0.000048124678 -1108.98934722713 -0.000003895075 -1108.98930148853 0.000045738601 -1108.98930084576 0.000000642768 -1108.98930192952 -0.000001083757 -1108.98930199868 -0.000000069163 -1108.98930205005 -0.000000051369 -1108.98930205468 -0.000000004633 -1108.98930205476 -0.000000000082 -1108.98930205479 -0.000000000028 -1108.98930205475 0.000000000046 -1108.98930205 19 1.105298786530e+03 -6.666873474776e+03 2.411007539298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953402579. IVT= 283244 IEndB= 283244 NGot= 2818572288 MDV= 1878005750 LenX= 1878005750 LenY= 1877918873 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.90890579e-04 2.37513216e-01 5.25000583e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000030639 -0.052094372 -0.000022569 0.018486563 -0.007232080 -0.012073579 -0.018465119 -0.007208535 0.012036722 0.004508994 0.002965614 -0.004057485 -0.004416353 0.003103381 0.004088150 0.018311676 0.028861660 -0.003770197 -0.018311188 0.028929001 0.003820332 0.028539854 -0.007722587 -0.004696285 -0.028631162 -0.007826827 0.004702683 -0.013964791 -0.001567993 0.004349701 0.013968077 -0.001560807 -0.004394069 -0.013797712 0.011498753 0.005177547 0.013805212 0.011634405 -0.005145672 0.000272613 -0.003021813 0.000053203 -0.000176577 -0.002890838 -0.000053241 0.006445791 -0.022939628 -0.002569018 -0.006469001 -0.023019934 0.002526507 0.006821524 0.015414586 -0.001773482 -0.006803946 0.015338234 0.001808194 0.007254073 -0.006780985 -0.006969617 -0.007289817 -0.006798510 0.006896577 0.013798674 -0.000479902 -0.000532814 0.004019955 0.005167537 -0.008902063 -0.013897191 -0.000564192 0.000504576 -0.003965365 0.005170169 0.008968717 0.000921163 0.006721429 0.000554090 -0.000924689 0.006712857 -0.000546847 0.000511095 -0.006263779 0.000230410 -0.000522982 -0.006325250 -0.000229591 0.004925163 0.003281018 -0.001741535 -0.004959292 0.003280320 0.001748106 -0.012277065 -0.002250392 0.010534028 -0.003811267 0.007344907 -0.003086235 0.012257247 -0.002246374 -0.010467385 0.003801625 0.007344940 0.003085242 0.003620197 0.004415721 0.001157434 -0.007030967 -0.003255835 0.013908906 -0.002168997 -0.003183309 -0.005840780 0.005533686 0.000283708 0.001524087 -0.004108944 0.002857866 -0.004267983 -0.007311358 0.001916704 0.013896523 0.007047614 -0.003257222 -0.013922998 -0.003577008 0.004399387 -0.001150357 0.002167855 -0.003166570 0.005819885 -0.005554322 0.000284990 -0.001535912 0.007305439 0.001912820 -0.013866573 0.004080385 0.002817727 0.004224667 0.052094372 0.010004666 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1109.02202019249 -1109.02226506491 -0.000244872418 -1109.02226215936 0.000002905547 -1109.02226740500 -0.000005245638 -1109.02227148530 -0.000004080306 -1109.02227053086 0.000000954437 -1109.02227200464 -0.000001473778 -1109.02227206415 -0.000000059509 -1109.02227210323 -0.000000039080 -1109.02227210450 -0.000000001268 -1109.02227210467 -0.000000000170 -1109.02227210474 -0.000000000073 -1109.02227210474 0.000000000000 -1109.02227210 13 1.103619458507e+03 -6.585762584730e+03 2.371588645249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953402579. IVT= 283244 IEndB= 283244 NGot= 2818572288 MDV= 1878005750 LenX= 1878005750 LenY= 1877918873 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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-0.000019033 -0.000020392 -0.000012224 0.000046303 0.000002442 0.000005520 0.000006280 0.000008546 0.000019669 0.000008111 0.000011557 -0.000003805 0.000001641 -0.000023947 -0.000025037 0.000018984 -0.000014430 -0.000001923 -0.000011220 316.2255999999998 AuxInfo=1/0/N:22,23,24,25,16,17,14,15,10,11,20,21,12,13,6,7,18,19,8,9,4,5,2,3,1/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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:47OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s6;s7;s10;s11;s8;s9;s12s14;s13s15;s2s12;s3s13;s4s18;s5s19;s4;s4;s5;s5;s10;s11;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000160261 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2255999999998 0 1 AuxInfo=1/0/N:22,23,24,25,16,17,14,15,10,11,20,21,12,13,6,7,18,19,8,9,4,5,2,3,1/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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:47OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s6;s7;s10;s11;s8;s9;s12s14;s13s15;s2s12;s3s13;s4s18;s5s19;s4;s4;s5;s5;s10;s11;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12324.inp" -scrdir="/scratch/" chk=000160261-Freq.chk nprocshared=8 mem=21GB #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 000160261 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000146 0.000041 0.061059 0.019940 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.799128e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2001.5322237358 294 688 294 90 90 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 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2.654380 2.442858 3.709383 0.000000 3.660045 7.157719 3.703958 7.371216 4.450325 2.654380 1.409513 3.709383 2.442857 3.456561 0.000000 4.197045 2.407607 8.541649 3.906320 8.779531 2.438995 3.873782 2.788974 4.661426 1.420749 4.838339 0.000000 4.197044 8.541649 2.407613 8.779551 3.906309 3.873783 2.438995 4.661425 2.788972 4.838339 1.420749 6.188520 0.000000 2.501211 4.215510 8.439924 6.339569 9.455140 2.493098 3.664051 1.401299 3.614996 2.885959 5.035464 2.481808 6.053448 0.000000 2.501212 8.439913 4.215532 9.455152 6.339564 3.664050 2.493097 3.614995 1.401298 5.035463 2.885956 6.053448 2.481805 4.926036 0.000000 3.733507 2.807709 9.087279 5.044933 9.705939 2.819902 4.245599 2.388033 4.606270 2.469135 5.466859 1.430341 6.681213 1.407939 5.990487 0.000000 3.733509 9.087275 2.807731 9.705957 5.044928 4.245600 2.819904 4.606271 2.388035 5.466860 2.469136 6.681215 1.430341 5.990488 1.407939 6.882542 0.000000 5.704202 1.263189 9.661744 2.537663 9.534202 3.844419 5.210887 4.294156 6.123567 2.570812 5.985982 1.507446 7.388659 3.825620 7.502120 2.508304 8.029881 0.000000 5.704203 9.661741 1.263189 9.534215 2.537645 5.210883 3.844416 6.123565 4.294156 5.985975 2.570807 7.388653 1.507447 7.502118 3.825622 8.029875 2.508310 8.454371 0.000000 6.577384 2.455939 9.477738 1.463564 8.904616 4.401561 5.538459 5.236693 6.695410 2.992184 5.970062 2.605019 7.387061 5.085589 7.993624 3.899864 8.267415 1.539614 8.224926 0.000000 6.577370 9.477720 2.455934 8.904609 1.463562 5.538436 4.401542 6.695391 5.236680 5.970034 2.992164 7.387033 2.605014 7.993604 5.085583 8.267389 3.899863 8.224906 1.539612 7.721515 0.000000 8.633550 3.040618 11.684018 1.477692 10.899102 6.604126 7.795647 7.252980 8.890157 5.230970 8.239978 4.522029 9.644218 6.817389 10.209435 5.480735 10.523214 3.113013 10.429295 2.468660 9.821434 0.000000 8.891907 4.288759 10.851794 1.475477 9.690346 6.630302 7.573928 7.595624 8.850789 5.250357 7.695110 5.021796 9.049046 7.493006 10.062468 6.282525 10.123834 3.825060 9.595287 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4.347655 7.458570 2.547712 9.013365 0.000000 6.441809 3.162883 8.925015 2.164415 8.268213 4.206909 5.204470 5.176454 6.423244 2.861194 5.510859 2.820547 6.903933 5.209954 7.664784 4.167804 7.844261 2.156893 7.671990 1.127325 7.119028 2.760356 2.851015 9.303124 8.068354 2.316990 4.891579 6.223610 8.585382 4.595028 8.885000 0.000000 6.425277 3.158951 8.927320 2.096258 8.308560 4.197588 5.198741 5.160052 6.411932 2.858425 5.511444 2.810370 6.903753 5.189828 7.654338 4.149765 7.838605 2.146469 7.679371 1.108672 7.140228 3.404096 2.552127 9.108127 8.201590 2.331975 4.897427 6.200764 8.572426 4.575260 8.879938 1.783871 0.000000 6.441651 8.924861 3.162816 8.268094 2.164414 5.204315 4.206761 6.423081 5.176306 5.510715 2.861068 6.903784 2.820459 7.664619 5.209825 7.844099 4.167707 7.671866 2.156893 7.118927 1.127326 9.303067 8.068196 2.760366 2.851000 4.891453 2.316881 8.585212 6.223484 8.884837 4.594958 6.642934 6.421226 0.000000 6.425398 8.927436 3.159010 8.308666 2.096265 5.198842 4.197693 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1.785254 0.000000 9.019344 4.922278 10.462834 2.183001 9.116372 6.702144 7.510862 7.782519 8.847144 5.366572 7.479909 5.350982 8.788496 7.822559 9.994036 6.689955 9.940370 4.303788 9.214760 2.805367 8.274963 2.818558 1.121053 10.052402 8.525411 4.572275 6.603420 8.826750 10.987651 6.947716 10.911471 2.765452 2.960977 7.671773 7.639264 3.104993 2.721227 3.841346 1.796777 1.802766 0.000000 8.705434 11.385653 3.732800 10.498333 2.173751 7.727510 6.642476 8.859506 7.380437 8.068397 5.315179 9.434969 4.802503 10.126726 7.075117 10.359630 5.828476 10.142404 3.585916 9.480504 2.810701 11.610578 10.068610 1.120861 2.817062 7.430118 4.936460 10.994926 7.924638 11.392291 5.808319 9.066105 8.678896 2.633376 3.771983 12.393813 11.382669 12.108047 11.009530 9.424160 9.643853 0.000000 9.688591 12.666907 3.828201 11.756509 2.114421 8.850297 7.659705 9.956158 8.297424 9.262878 6.274301 10.666623 5.536270 11.277293 7.811003 11.574920 6.444380 11.407248 4.074968 10.731772 3.405413 12.751064 11.321513 1.104065 2.655224 8.625544 5.963848 12.122798 8.587069 12.632115 6.205254 10.177042 10.032394 3.779237 4.203667 13.552896 12.393921 13.259304 12.263836 10.780556 10.770012 1.800644 0.000000 8.252246 11.888638 2.336190 11.354677 2.116392 7.709149 6.411948 8.673505 6.856601 8.328685 5.107887 9.735096 4.159518 10.031425 6.242369 10.486313 4.878978 10.650871 2.768360 10.191227 2.719568 12.382168 11.117482 1.100295 3.397463 7.861527 5.060117 10.797458 6.953121 11.564144 4.572120 9.701738 9.480586 3.087905 3.745029 13.259255 12.108104 12.761690 12.125298 10.553308 10.688800 1.809990 1.784388 0.000000 9.908874 11.929564 4.844958 10.686141 2.114125 8.660441 7.679386 9.919822 8.585711 8.797252 6.288190 10.149055 5.935630 11.146625 8.384460 11.223724 7.113358 10.676043 4.621860 9.803540 3.383877 11.517963 10.143023 2.668874 1.104292 7.994873 5.682287 12.089507 9.297694 12.230368 7.132360 9.099589 9.249136 3.850741 3.566153 12.263964 11.009744 12.125465 11.032072 9.766694 9.413126 3.135164 2.388906 3.638560 0.000000 9.019311 10.462817 4.922231 9.116361 2.183002 7.510833 6.702118 8.847111 7.782489 7.479881 5.366553 8.788466 5.350968 9.994002 7.822531 9.940335 6.689934 9.214742 4.303779 8.274963 2.805372 10.052460 8.525358 2.818568 1.121053 6.603397 4.572261 10.987615 8.826721 10.911435 6.947697 7.671884 7.639155 2.765432 2.961033 10.770045 9.643964 10.688875 9.413056 8.071378 7.868255 2.721246 3.105003 3.841354 1.796777 0.000000 8.701075 10.425492 4.609380 9.260203 2.125541 7.305247 6.447165 8.591020 7.458800 7.361507 5.132290 8.679722 5.045883 9.758406 7.451188 9.770544 6.324010 9.185487 4.020694 8.342089 2.670797 9.988603 8.836718 3.408765 1.105286 6.552273 4.435702 10.722448 8.427371 10.754630 6.558121 7.547862 7.908922 3.215421 2.303639 10.780757 9.424429 10.553542 9.766775 8.584185 8.071506 3.838570 3.645789 4.220034 1.785256 1.802767 0.000000 C20H22N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:22,23,24,25,16,17,14,15,10,11,20,21,12,13,6,7,18,19,8,9,4,5,2,3,1/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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:47OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s6;s7;s10;s11;s8;s9;s12s14;s13s15;s2s12;s3s13;s4s18;s5s19;s4;s4;s5;s5;s10;s11;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2655697 0.1002959 0.0739477 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= 18915 NPrTT= 96732 LenC2= 14794 LenP2D= 45058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.87D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 278 278 278 278 278 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1108.60406732619 -1108.72787890580 -0.123811579612 -1108.84137926280 -0.113500356998 -1106.49578290113 2.345596361669 -1108.77825533184 -2.282472430706 -1109.00509999008 -0.226844658239 -1109.02042703920 -0.015327049124 -1109.02177095140 -0.001343912200 -1109.02218220494 -0.000411253538 -1109.02225799070 -0.000075785768 -1109.02226118252 -0.000003191811 -1109.02227895543 -0.000017772915 -1109.02227882725 0.000000128186 -1109.02227934212 -0.000000514878 -1109.02227943631 -0.000000094186 -1109.02227949628 -0.000000059967 -1109.02227949792 -0.000000001647 -1109.02227949806 -0.000000000135 -1109.02227949811 -0.000000000050 -1109.02227949807 0.000000000041 -1109.02227950 20 1.103619486335e+03 -6.585762586501e+03 2.371588596932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=953401891. IVT= 282556 IEndB= 282556 NGot= 2818572288 MDV= 1878006438 LenX= 1878006438 LenY= 1877919561 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= 43365 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 2818571520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=953133294. 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 9.74D+02 1.85D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 3.45D+02 4.90D+00. 141 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.52D+00 9.49D-02. 141 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 6.28D-04 2.78D-03. 92 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 7.49D-08 2.36D-05. 12 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 8.88D-12 3.49D-07. 2 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.83D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 670 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.481 0.003 285.414 -0.566 0.003 128.082 724.637 0.004 523.809 9.348 0.011 206.637 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3903.100S Tue Sep 5 17:56:59 2017 -18.84741 -18.76097 -18.76097 -13.99727 -13.99727 -9.99733 -9.99732 -9.99078 -9.99077 -9.94648 -9.94630 -9.94200 -9.94199 -9.94124 -9.94124 -9.93729 -9.93728 -9.93538 -9.93538 -9.93053 -9.93053 -9.91722 -9.91722 -9.90458 -9.90458 -1.03682 -0.95750 -0.95748 -0.84387 -0.84386 -0.81463 -0.80671 -0.74280 -0.72873 -0.71356 -0.68528 -0.67490 -0.66783 -0.63802 -0.63801 -0.61700 -0.60570 -0.57970 -0.56170 -0.55014 -0.54238 -0.51257 -0.50628 -0.48364 -0.47435 -0.45883 -0.44802 -0.43396 -0.43349 -0.43258 -0.43077 -0.42688 -0.42198 -0.41767 -0.40696 -0.40642 -0.39764 -0.39144 -0.38163 -0.37932 -0.37422 -0.36003 -0.35727 -0.35246 -0.34976 -0.34728 -0.34582 -0.34130 -0.33765 -0.33276 -0.32988 -0.32783 -0.32430 -0.32322 -0.31493 -0.31281 -0.31267 -0.27919 -0.25928 -0.23008 -0.22697 -0.21035 -0.21012 -0.16544 -0.16526 -0.10525 -0.09895 -0.08857 -0.03945 -0.01592 0.00011 0.04497 0.05978 0.06293 0.06628 0.06959 0.08034 0.09681 0.09911 0.09944 0.10133 0.11079 0.11245 0.11569 0.12449 0.12481 0.12947 0.13212 0.14379 0.14501 0.15210 0.15305 0.15738 0.15753 0.16106 0.16405 0.17055 0.17778 0.18171 0.18432 0.18867 0.18871 0.18952 0.19606 0.20314 0.21114 0.21273 0.22360 0.22781 0.23223 0.23673 0.23886 0.24473 0.24760 0.25397 0.25733 0.25904 0.26227 0.27223 0.27452 0.28138 0.28800 0.28958 0.29658 0.29941 0.30435 0.31011 0.31188 0.31712 0.31901 0.32641 0.32971 0.33009 0.33325 0.34002 0.34099 0.34728 0.34966 0.35818 0.36138 0.36285 0.36438 0.36875 0.37318 0.37998 0.38100 0.38492 0.39399 0.39544 0.39870 0.41113 0.41923 0.42319 0.43409 0.43463 0.44554 0.45536 0.45850 0.45863 0.47190 0.47273 0.49390 0.49791 0.49847 0.51899 0.52224 0.52650 0.56064 0.57006 0.58733 0.59282 0.60126 0.60816 0.62284 0.62453 0.62588 0.64716 0.64914 0.65192 0.66748 0.70993 0.72590 0.72996 0.73661 0.74147 0.74847 0.75980 0.78926 0.80602 0.80990 0.82454 0.83373 0.83896 0.84121 0.84122 0.85545 0.86918 0.92073 0.92194 0.93924 0.94540 0.94736 0.95857 0.96570 0.97299 0.98997 0.99884 1.00705 1.01063 1.01495 1.02323 1.03479 1.04925 1.05866 1.07242 1.08779 1.09746 1.11944 1.12609 1.12611 1.13020 1.13652 1.14885 1.15194 1.15898 1.16296 1.17991 1.18984 1.22063 1.22565 1.24117 1.25213 1.27132 1.30157 1.37059 1.37135 1.38699 1.43380 1.44064 1.51572 1.52963 1.66493 1.68203 1.75531 22.27532 22.43222 22.47771 22.51226 22.53268 22.53864 22.54296 22.57658 22.57874 22.59435 22.59514 22.61753 22.61812 22.62025 22.66250 22.69926 22.70788 22.74018 22.75819 22.80926 31.53690 31.53927 41.51740 41.53838 41.54318 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.243269 -0.202659 -0.202672 -0.083535 -0.083537 0.196335 0.196331 0.170485 0.170485 -0.508726 -0.508724 0.348981 0.348992 -0.358317 -0.358315 -0.365115 -0.365120 0.055119 0.055132 -0.441109 -0.441125 -0.640332 -0.615076 -0.640340 -0.615073 0.256460 0.256461 0.263669 0.263668 0.287972 0.287971 0.204932 0.239371 0.204941 0.239371 0.220296 0.176591 0.279443 0.230956 0.222411 0.183484 0.176589 0.220293 0.279455 0.230955 0.183484 0.222410 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 O O O N N C C C C C C C C C C C C C C C C C C C C -0.243269 -0.202659 -0.202672 -0.083535 -0.083537 0.196335 0.196331 0.170485 0.170485 -0.252266 -0.252263 0.348981 0.348992 -0.094648 -0.094647 -0.077143 -0.077149 0.055119 0.055132 0.003193 0.003187 0.035998 0.021775 0.035998 0.021777 0.00000 4.27801911e-05 -9.71915957e-01 -1.26004304e-04 3.91480735e+02 3.18975999e-03 2.85414453e+02 -5.66214602e-01 2.72301017e-03 1.28081611e+02 0.0006 0.0007 0.0008 2.1467 3.7088 7.4498 21.3385 32.6525 40.7184 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3261 32.6450 40.7184 48.0362 49.8757 80.1045 86.8936 87.4312 111.5082 120.0214 158.5225 164.0339 199.8786 212.0838 221.4784 233.7442 236.2975 240.4215 242.5163 275.6039 284.2488 317.6218 318.7945 320.5076 343.4457 354.6741 357.4559 396.5058 400.7297 418.6033 440.3856 454.2441 466.4131 509.2981 516.3157 519.6531 538.7901 608.1548 626.7713 646.2346 648.2610 675.9918 743.9158 747.9503 766.5589 787.4826 791.0750 823.6488 825.2574 829.4007 841.5855 845.2514 885.7738 889.5026 900.1865 962.9380 967.4026 970.5418 978.0249 994.5933 995.0605 1018.3042 1038.0808 1038.2423 1069.9417 1072.9486 1094.6407 1094.6481 1099.3500 1116.0511 1132.4644 1132.5272 1154.6831 1165.5517 1175.1669 1177.0472 1200.8711 1211.5294 1247.3307 1273.2421 1278.4332 1280.2780 1280.8537 1287.0886 1295.2881 1344.0958 1347.7132 1376.4209 1402.1102 1418.4984 1418.5723 1425.6582 1425.7947 1428.2008 1439.9805 1448.2374 1453.1038 1462.6722 1463.2048 1466.8590 1471.2625 1473.7578 1475.8525 1484.6828 1484.7974 1491.0507 1491.1753 1567.7780 1581.3494 1603.0110 1609.7406 1615.8153 1639.5813 2775.9231 2776.2021 2841.0984 2841.3761 2856.3245 2856.5737 2997.9753 2998.0196 3017.4489 3017.4848 3042.3462 3042.3916 3078.1889 3078.2503 3114.0354 3114.0561 3152.6174 3154.1044 3158.0963 3158.2920 3179.8536 3180.0577 4.2269 4.5557 4.3596 3.2052 2.8431 4.1210 5.8087 4.5028 2.8079 2.9375 4.2502 6.3042 3.8629 2.7665 4.0667 1.1545 1.1488 1.1807 1.3333 3.2471 4.7410 2.8993 5.3924 2.6337 6.4698 2.7456 3.6765 3.4003 4.6543 2.9365 2.9522 2.6906 2.7225 5.2724 3.8487 4.1337 4.8834 3.2336 7.4842 6.8931 3.4947 6.7234 4.4300 5.8820 3.7022 5.5555 7.1908 5.2917 4.9214 6.3702 1.3785 1.4145 5.0954 1.4569 1.7317 3.0173 2.0896 2.3575 2.7736 1.4677 1.4566 2.6452 1.5596 1.5598 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