Gaussian 09 GINC-KIMIK2020 CBGUSER 000022701 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.3137999999998 1 1 AuxInfo=1/0/N:24,25,12,16,15,13,11,20,21,17,10,22,23,9,14,18,7,19,5,6,8,4,3,2,1/E:(1,2)(8,9)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:46SNNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s1s2;s6;s7s9;s5;s2;s7;s8;s11;s13s15;s14;s17;s3;s18;s18;s19s20;s19s21;s3;s3;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23938.inp" -scrdir="/scratch/" chk=000022701.chk nprocshared=4 mem=7GB #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 000022701 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 32 14 14 12 12 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 31.9720718 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 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 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 5 5 6 7 7 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 6 8 4 8 12 19 24 25 5 6 7 11 9 10 13 14 10 26 27 15 28 29 30 31 16 32 17 33 16 34 35 18 36 20 21 22 23 22 37 23 38 39 40 41 42 43 44 45 46 1.7273 1.7065 1.3805 1.3148 1.4467 1.4105 1.4493 1.4494 1.4197 1.3901 1.4176 1.4101 1.4003 1.4019 1.4038 1.4072 1.3995 1.0855 1.089 1.3942 1.0716 1.0947 1.09 1.0943 1.3966 1.0882 1.3818 1.085 1.3929 1.0864 1.0863 1.4736 1.0886 1.3854 1.3853 1.3949 1.3949 1.3949 1.0855 1.3948 1.0867 1.0864 1.0863 1.0958 1.0959 1.095 1.0959 1.0959 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 8 19 19 24 2 2 5 4 4 7 1 1 4 5 5 10 1 1 2 6 6 10 7 7 9 5 5 15 2 2 2 29 29 30 7 7 16 8 8 17 11 11 16 13 13 15 14 14 18 17 17 20 3 3 22 18 18 22 18 18 23 19 19 20 19 19 21 3 3 3 41 41 42 3 3 3 44 44 45 1 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 8 8 12 12 24 25 25 5 6 6 7 11 11 4 9 9 10 13 13 2 14 14 10 26 26 9 27 27 15 28 28 29 30 31 30 31 31 16 32 32 17 33 33 16 34 34 15 35 35 18 36 36 20 21 21 22 23 23 22 37 37 23 38 38 20 39 39 21 40 40 41 42 43 42 43 43 44 45 46 45 46 46 91.9495 115.2879 126.9465 117.7656 120.4208 120.415 119.1612 127.2246 112.1889 120.5865 118.2035 121.8629 119.9336 109.2174 129.3173 121.4653 119.8712 118.7498 121.379 111.3563 122.005 126.6387 118.1733 121.3776 120.4491 121.7003 120.1548 118.1449 120.1317 127.3059 112.5449 109.1678 115.8354 109.8608 102.4128 113.886 105.6284 120.7957 120.5212 118.6831 126.7858 116.7505 116.2 120.1131 120.0854 119.8008 120.2761 119.8237 119.9001 126.8111 118.9225 114.2451 119.2849 119.3416 121.3735 120.0118 119.9931 119.995 119.3161 122.996 117.6781 119.3113 121.5325 119.1562 119.9963 121.836 118.1663 120.008 121.8699 118.118 111.1538 111.4782 110.7673 106.6772 107.4587 109.1344 111.1208 111.5009 110.7659 106.6499 107.4835 109.1485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 8 8 12 12 4 4 12 12 4 4 4 8 8 8 24 24 25 25 19 19 19 25 25 25 19 19 19 24 24 24 2 2 6 6 2 2 5 5 4 4 11 11 4 4 7 7 1 1 4 4 5 5 13 13 5 5 10 10 1 1 2 2 6 6 26 26 5 5 28 28 7 7 32 32 8 8 33 33 11 11 34 34 14 14 36 36 17 17 21 21 17 17 20 20 3 3 23 23 3 3 22 22 18 18 37 37 18 18 38 38 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 6 6 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 25 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 4 9 2 14 5 6 5 6 1 14 1 14 29 30 31 29 30 31 22 23 22 23 41 42 43 41 42 43 44 45 46 44 45 46 7 11 7 11 1 9 1 9 10 13 10 13 15 28 15 28 10 26 10 26 9 27 9 27 16 32 16 32 17 33 17 33 7 27 7 27 16 34 16 34 15 35 15 35 18 36 18 36 13 35 13 35 20 21 20 21 22 37 22 37 23 38 23 38 20 39 20 39 21 40 21 40 19 39 19 39 19 40 19 40 0.0087 179.9893 0.0078 179.962 -179.9421 0.0303 0.0878 -179.9398 -0.023 -179.9746 179.9499 -0.0017 59.7467 174.6536 -65.7994 -120.2227 -5.3158 114.2313 29.9962 -149.9173 -150.6478 29.4387 161.1832 42.3062 -79.4247 -18.1808 -137.0578 101.2113 160.9924 42.1567 -79.6068 -19.6436 -138.4793 99.7571 179.9811 -0.0001 0.0107 -179.9704 -0.0226 179.995 179.9519 -0.0305 0.0037 -179.9696 179.9852 0.012 179.9564 1.5963 -0.0245 -178.3845 -179.9439 0.0246 0.0345 -179.9969 0.0011 -179.9969 179.9736 -0.0244 0.0012 179.9655 -179.9716 -0.0073 -28.0551 145.7885 151.8918 -34.2647 -0.0198 179.9783 -179.9887 0.0094 0.0236 -179.6632 178.6113 -1.0755 -0.0021 179.913 -179.967 -0.052 179.0468 -2.7374 5.1737 -176.6105 -0.0104 -179.9254 179.6774 -0.2376 20.0052 -159.9921 -158.2821 21.7207 -179.9839 1.1889 0.0133 -178.8139 179.9978 -0.0845 0.0006 179.9183 -179.9188 0.5273 -0.0053 -179.5592 179.9328 0.6792 0.0193 -179.2343 -0.0108 179.5593 178.8784 -1.5515 -0.0169 179.2644 -179.9366 -0.6553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 276 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 46 46 46 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= 19306 NPrTT= 97607 LenC2= 14551 LenP2D= 44769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.20D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00252 0.00552 0.00927 0.01048 0.01178 0.01586 0.01650 0.01815 0.01876 0.01889 0.01936 0.01955 0.01962 0.01986 0.01990 0.02005 0.02064 0.02074 0.02078 0.02080 0.02087 0.02094 0.02155 0.02156 0.02157 0.02162 0.02172 0.02174 0.02189 0.02209 0.02226 0.02228 0.02259 0.02312 0.02415 0.02717 0.07325 0.07339 0.07473 0.07586 0.07589 0.07956 0.14795 0.15917 0.15961 0.15990 0.15994 0.15994 0.15998 0.15998 0.15999 0.16000 0.16001 0.16004 0.16013 0.16017 0.16050 0.16058 0.16075 0.16131 0.16137 0.16172 0.16618 0.21028 0.22001 0.22009 0.22192 0.22462 0.22501 0.22838 0.23292 0.24153 0.24410 0.24766 0.24885 0.24979 0.25007 0.25148 0.25860 0.27846 0.28437 0.30283 0.32452 0.33933 0.34115 0.34145 0.34146 0.34192 0.34236 0.34289 0.34374 0.34457 0.34925 0.35009 0.35026 0.35110 0.35197 0.35236 0.35253 0.35313 0.35328 0.35343 0.35358 0.35495 0.36153 0.37254 0.38416 0.38430 0.38543 0.39962 0.41294 0.42391 0.42718 0.42922 0.43713 0.44240 0.44495 0.44676 0.45247 0.45518 0.45646 0.46118 0.46376 0.46611 0.46707 0.46750 0.47958 0.48366 0.48981 0.63721 0.75108 RFO step: Lambda=-2.63765365D-08. 1 2 3 0.00183878 0.00000214 0.00000000 0.00000076 0.00000007 0.00000007 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 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 3.42186 3.40963 2.69993 2.61602 2.80207 2.60523 2.79323 2.79341 2.73380 2.66607 2.75204 2.71297 2.67762 2.71431 2.70665 2.67915 2.63167 2.06555 2.06905 2.64315 2.06082 2.07656 2.07863 2.08519 2.63687 2.07034 2.64408 2.06814 2.69458 2.06873 2.06751 2.71020 2.08089 2.71638 2.71511 2.72996 2.72325 2.62858 2.07026 2.63099 2.07282 2.06473 2.06398 2.07730 2.09032 2.09028 2.07736 2.09042 2.09019 1.56436 2.01782 2.15918 2.09444 2.10586 2.10231 2.07501 2.24375 1.94552 2.09389 2.02860 2.19788 2.05561 1.95473 2.17600 2.15245 2.11208 2.08405 2.08653 1.93723 2.15345 2.19250 2.05234 2.11247 2.11833 2.12069 2.07028 2.09183 2.11392 2.11242 2.05586 1.90332 1.90440 1.94757 1.87907 1.91904 1.90910 2.11572 2.06738 2.09993 2.16317 2.04190 2.07755 2.10932 2.08537 2.08842 2.08523 2.10308 2.09457 2.22272 2.05076 2.00969 2.16509 2.07805 2.04005 2.11359 2.11746 2.05213 2.12436 2.09535 2.06347 2.13233 2.07439 2.07646 2.11233 2.09415 2.07670 2.10516 2.09965 2.07838 1.90781 1.94395 1.94342 1.88467 1.88458 1.89756 1.90846 1.94355 1.94218 1.88569 1.88578 1.89643 0.04017 -3.09773 0.01859 -3.12009 -3.02767 0.10623 0.27852 -2.87076 -0.07447 3.06413 2.90907 -0.23551 0.49438 2.54250 -1.62902 -2.47575 -0.42763 1.68403 -0.00372 3.13696 3.13601 -0.00651 -3.14084 1.06119 -1.06012 0.00259 -2.07856 2.08331 -3.13495 1.06564 -1.05309 0.00481 -2.07779 2.08667 -3.03047 0.16265 0.11938 -2.97068 -0.08739 3.05057 3.04726 -0.09797 -0.06105 3.11550 3.03338 -0.07325 -3.13512 0.05532 0.05872 -3.03402 -3.13747 0.01472 0.00822 -3.12277 -0.02575 -3.13725 3.08084 -0.03067 0.03370 -3.12627 -3.07345 0.04977 -0.12614 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0.00019 0.00002 0.00006 0.00000 -0.00004 0.00015 0.00011 0.00009 0.00005 -0.00008 -0.00012 0.00002 0.00012 -0.00002 0.00008 0.00004 -0.00004 0.00008 0.00000 -0.00006 -0.00003 -0.00011 -0.00007 0.00097 0.00080 0.00090 0.00073 -0.00003 0.00005 -0.00013 -0.00005 0.00001 -0.00006 0.00005 -0.00002 -0.00001 0.00002 -0.00005 -0.00002 -0.00022 0.00049 -0.00004 0.00067 0.00004 0.00001 0.00011 0.00008 0.00076 0.00099 0.00007 0.00029 0.00072 0.00114 0.00050 0.00092 -0.00071 -0.00079 -0.00050 -0.00058 -0.00077 -0.00106 -0.00083 -0.00112 0.00077 0.00088 0.00083 0.00094 0.00017 0.00045 -0.00024 0.00004 -0.00017 -0.00027 -0.00009 -0.00020 3.42184 3.40959 2.69990 2.61606 2.80201 2.60522 2.79326 2.79347 2.73387 2.66608 2.75205 2.71297 2.67760 2.71430 2.70666 2.67913 2.63167 2.06554 2.06905 2.64316 2.06080 2.07655 2.07864 2.08519 2.63686 2.07034 2.64412 2.06813 2.69458 2.06874 2.06750 2.71018 2.08090 2.71639 2.71511 2.72994 2.72326 2.62858 2.07026 2.63099 2.07282 2.06474 2.06396 2.07729 2.09034 2.09026 2.07735 2.09042 2.09018 1.56438 2.01786 2.15924 2.09440 2.10580 2.10240 2.07498 2.24385 1.94549 2.09382 2.02859 2.19794 2.05557 1.95474 2.17590 2.15254 2.11212 2.08408 2.08646 1.93719 2.15344 2.19255 2.05231 2.11247 2.11836 2.12067 2.07029 2.09184 2.11394 2.11250 2.05575 1.90333 1.90443 1.94757 1.87896 1.91912 1.90910 2.11574 2.06736 2.09994 2.16319 2.04198 2.07745 2.10934 2.08535 2.08841 2.08520 2.10311 2.09458 2.22276 2.05076 2.00966 2.16507 2.07805 2.04006 2.11351 2.11754 2.05213 2.12435 2.09535 2.06348 2.13232 2.07439 2.07648 2.11233 2.09412 2.07673 2.10517 2.09967 2.07835 1.90781 1.94394 1.94337 1.88462 1.88467 1.89757 1.90845 1.94351 1.94220 1.88574 1.88573 1.89645 0.04003 -3.09791 0.01869 -3.12006 -3.02761 0.10615 0.27821 -2.87122 -0.07450 3.06417 2.90941 -0.23511 0.49416 2.54218 -1.62934 -2.47637 -0.42835 1.68332 -0.00425 3.13648 3.13606 -0.00639 -3.14015 1.06194 -1.05934 0.00270 -2.07839 2.08351 -3.13509 1.06546 -1.05328 0.00525 -2.07738 2.08706 -3.03068 0.16228 0.11933 -2.97090 -0.08724 3.05076 3.04728 -0.09791 -0.06106 3.11546 3.03353 -0.07314 -3.13503 0.05537 0.05864 -3.03414 -3.13745 0.01484 0.00820 -3.12269 -0.02571 -3.13729 3.08092 -0.03066 0.03364 -3.12629 -3.07355 0.04970 -0.12517 2.97982 3.01969 -0.15850 0.05340 -3.11857 -3.09893 0.01229 -0.00323 -3.13071 3.09109 -0.03639 0.02284 3.13816 -3.10007 0.01524 3.09815 -0.04919 -0.00615 3.12969 -0.03876 3.12898 3.08869 -0.02676 -0.01780 3.12289 3.12943 -0.01307 3.14004 -0.00620 -0.00066 3.13628 -3.13830 0.00224 0.00246 -3.14019 -3.14058 0.00191 0.00184 -3.13885 -3.14085 -0.00024 -0.00008 3.14053 -0.00146 3.13924 -3.13848 0.00222 -0.00210 3.14046 3.14055 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.010768 0.001839 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.453113e-08 Optimization completed on the basis of negligible forces. -- 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 2 2 3 3 3 4 4 5 5 6 7 7 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 6 8 4 8 12 19 24 25 5 6 7 11 9 10 13 14 10 26 27 15 28 29 30 31 16 32 17 33 16 34 35 18 36 20 21 22 23 22 37 23 38 39 40 41 42 43 44 45 46 1.8108 1.8043 1.4287 1.3843 1.4828 1.3786 1.4781 1.4782 1.4467 1.4108 1.4563 1.4356 1.4169 1.4364 1.4323 1.4177 1.3926 1.093 1.0949 1.3987 1.0905 1.0989 1.1 1.1034 1.3954 1.0956 1.3992 1.0944 1.4259 1.0947 1.0941 1.4342 1.1012 1.4374 1.4368 1.4446 1.4411 1.391 1.0955 1.3923 1.0969 1.0926 1.0922 1.0993 1.1062 1.1061 1.0993 1.1062 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 8 19 19 24 2 2 5 4 4 7 1 1 4 5 5 10 1 1 2 6 6 10 7 7 9 5 5 15 2 2 2 29 29 30 7 7 16 8 8 17 11 11 16 13 13 15 14 14 18 17 17 20 3 3 22 18 18 22 18 18 23 19 19 20 19 19 21 3 3 3 41 41 42 3 3 3 44 44 45 1 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 8 8 12 12 24 25 25 5 6 6 7 11 11 4 9 9 10 13 13 2 14 14 10 26 26 9 27 27 15 28 28 29 30 31 30 31 31 16 32 32 17 33 33 16 34 34 15 35 35 18 36 36 20 21 21 22 23 23 22 37 37 23 38 38 20 39 39 21 40 40 41 42 43 42 43 43 44 45 46 45 46 46 89.6312 115.6128 123.7117 120.0024 120.657 120.4536 118.8894 128.5575 111.4698 119.9712 116.2301 125.9294 117.778 111.9976 124.6756 123.3265 121.0131 119.4073 119.5496 110.995 123.3835 125.6213 117.5903 121.0354 121.3715 121.5064 118.6184 119.8528 121.1187 121.0325 117.7921 109.0521 109.1142 111.5878 107.6625 109.9531 109.3833 121.2221 118.4522 120.3173 123.9407 116.9921 119.035 120.8549 119.4827 119.6574 119.4751 120.4977 120.01 127.3525 117.4999 115.1466 124.0506 119.0632 116.8862 121.0998 121.3217 117.5784 121.7167 120.0549 118.2278 122.1737 118.8536 118.9727 121.0278 119.986 118.9861 120.6169 120.301 119.0821 109.3095 111.3799 111.3497 107.9834 107.9783 108.722 109.3467 111.357 111.2787 108.0422 108.0473 108.6575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 8 8 12 12 4 4 12 12 4 4 4 8 8 8 24 24 25 25 19 19 19 25 25 25 19 19 19 24 24 24 2 2 6 6 2 2 5 5 4 4 11 11 4 4 7 7 1 1 4 4 5 5 13 13 5 5 10 10 1 1 2 2 6 6 26 26 5 5 28 28 7 7 32 32 8 8 33 33 11 11 34 34 14 14 36 36 17 17 21 21 17 17 20 20 3 3 23 23 3 3 22 22 18 18 37 37 18 18 38 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 6 6 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 25 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 4 9 2 14 5 6 5 6 1 14 1 14 29 30 31 29 30 31 22 23 22 23 41 42 43 41 42 43 44 45 46 44 45 46 7 11 7 11 1 9 1 9 10 13 10 13 15 28 15 28 10 26 10 26 9 27 9 27 16 32 16 32 17 33 17 33 7 27 7 27 16 34 16 34 15 35 15 35 18 36 18 36 13 35 13 35 20 21 20 21 22 37 22 37 23 38 23 38 20 39 20 39 21 40 21 40 19 39 19 39 19 40 19 2.3015 -177.487 1.0654 -178.768 -173.4729 6.0867 15.958 -164.4824 -4.267 175.5618 166.6773 -13.4939 28.326 145.6747 -93.3361 -141.8502 -24.5015 96.4877 -0.2129 179.7344 179.6799 -0.3728 -179.9569 60.8015 -60.7405 0.1486 -119.093 119.3651 -179.6193 61.0565 -60.3374 0.2754 -119.0488 119.5573 -173.6333 9.3193 6.8398 -170.2076 -5.0073 174.7845 174.5952 -5.613 -3.4981 178.5051 173.7999 -4.197 -179.629 3.1697 3.3646 -173.8367 -179.7639 0.8435 0.4708 -178.9218 -1.4752 -179.7511 176.5188 -1.757 1.931 -179.1218 -176.0955 2.8517 -7.2275 170.6855 172.9639 -9.1231 3.0611 -178.6839 -177.5484 0.7065 -0.1856 -179.3731 177.1035 -2.0839 1.3093 179.8021 -177.6184 0.8744 177.5231 -2.8469 -0.3499 179.2801 -2.2232 179.2766 176.9629 -1.5373 -1.0635 178.8718 179.299 -0.7657 179.8699 -0.4205 -0.0666 179.6429 -179.7703 0.1733 0.1695 -179.8868 -179.8976 0.1701 0.1532 -179.779 -180.0015 -0.0638 -0.0524 179.8853 -0.0934 179.8395 -179.8081 0.1248 -0.1105 179.951 179.9459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.3137999999998 AuxInfo=1/0/N:24,25,12,16,15,13,11,20,21,17,10,22,23,9,14,18,7,19,5,6,8,4,3,2,1/E:(1,2)(8,9)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:46SNNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s1s2;s6;s7s9;s5;s2;s7;s8;s11;s13s15;s14;s17;s3;s18;s18;s19s20;s19s21;s3;s3;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.505003 0.000000 8.815928 8.928171 0.000000 2.548856 1.380484 10.196722 0.000000 3.915256 2.508529 11.432923 1.419748 0.000000 1.727270 2.299513 10.307463 1.390145 2.440642 0.000000 4.507634 3.751052 12.629422 2.434697 1.417627 2.797579 0.000000 1.706547 1.314756 7.966721 2.277045 3.636541 2.469071 4.695345 0.000000 2.830072 3.618891 11.608012 2.434237 2.843631 1.400293 2.446590 3.862714 0.000000 4.069585 4.157894 12.689195 2.787071 2.440242 2.402026 1.401939 4.765454 1.399451 0.000000 5.005653 3.000870 11.623747 2.473437 1.410139 3.738791 2.448101 4.301554 4.253696 3.727220 0.000000 3.879057 1.446710 8.738270 2.529736 3.109027 3.697455 4.515827 2.365107 4.940163 5.244783 2.908119 0.000000 5.908175 4.931037 13.854925 3.714639 2.427884 4.201317 1.403778 5.991242 3.732941 2.446528 2.796492 5.437540 0.000000 2.727316 2.432528 6.576138 3.630829 4.921243 3.850973 6.064719 1.407249 5.229025 6.172139 5.370131 2.832537 7.322352 0.000000 6.288934 4.393218 12.949913 3.740697 2.430285 4.870752 2.817514 5.688660 5.089814 4.219414 1.394238 4.215411 2.419089 6.761307 0.000000 6.667117 5.188412 14.000311 4.220432 2.800978 5.054411 2.434828 6.404451 4.881418 3.722750 2.415100 5.317681 1.396557 7.619103 1.392893 0.000000 3.216621 3.676067 5.654715 4.742159 6.092657 4.679854 7.135692 2.493708 5.968135 7.065022 6.638455 4.139127 8.444283 1.381796 8.028814 8.832987 0.000000 4.662860 4.960382 4.181097 6.128892 7.439861 6.141627 8.547269 3.870064 7.435693 8.526824 7.850945 5.138898 9.828005 2.553635 9.230888 10.129762 1.473618 0.000000 7.411297 7.563900 1.410488 8.812516 10.068737 8.900450 11.244116 6.572741 10.199620 11.283414 10.315778 7.456372 12.485052 5.191088 11.660277 12.672472 4.244227 2.770609 0.000000 5.556420 5.255253 3.705347 6.562986 7.751156 6.843703 8.987555 4.407700 8.208055 9.167044 7.920601 5.045884 10.177131 3.007926 9.254976 10.295096 2.467431 1.385417 2.415977 0.000000 5.379460 6.134951 3.705222 7.194825 8.557916 7.000063 9.568053 4.942208 8.194619 9.391247 9.085251 6.459601 10.895512 3.751719 10.473404 11.300515 2.468044 1.385299 2.416067 2.415942 0.000000 6.896001 6.633833 2.429664 7.951969 9.122905 8.228172 10.374094 5.797487 9.585718 10.559443 9.233285 6.334837 11.549738 4.393746 10.544210 11.625541 3.746681 2.399506 1.394864 1.394918 2.789814 0.000000 6.754110 7.350237 2.429480 8.480833 9.817466 8.358555 10.880753 6.213450 9.574098 10.754541 10.249738 7.509594 12.187363 4.932708 11.628215 12.524497 3.746917 2.399247 1.394917 2.789598 1.394805 2.415960 0.000000 9.713707 9.506253 1.449304 10.829518 11.976153 11.095209 13.241802 8.683358 12.438006 13.431621 12.010667 9.113529 14.396419 7.285477 13.280908 14.413735 6.509271 5.071116 2.481962 4.284338 4.856124 2.912597 3.702632 0.000000 9.543704 9.938478 1.449410 11.151254 12.443061 11.126291 13.578675 8.883737 12.370561 13.527128 12.733973 9.878218 14.850056 7.527722 14.084742 15.081343 6.510006 5.071557 2.481982 4.858444 4.282578 3.705369 2.909687 2.499684 0.000000 3.087207 4.472515 11.864041 3.421239 3.929133 2.173041 3.427370 4.460391 1.085529 2.162535 5.339159 5.860740 4.607129 5.734731 6.146849 5.843871 6.278148 7.724095 10.463726 8.634790 8.321063 9.980972 9.710718 12.786221 12.523176 0.000000 4.961612 5.245080 13.686756 3.875990 3.429632 3.382825 2.164568 5.806966 2.140627 1.089042 4.609288 6.325092 2.692224 7.209346 4.863587 4.083645 8.045499 9.514081 12.278412 10.205547 10.317801 11.595532 11.694335 14.461355 14.486686 2.463394 0.000000 5.180892 2.840146 10.945836 2.831363 2.229012 4.211328 3.462009 4.138777 4.982754 4.658635 1.071600 2.243088 3.861155 4.979564 2.058616 3.329452 6.281510 7.364831 9.684073 7.269565 8.664502 8.528032 9.744344 11.243077 12.109275 6.057111 5.601054 0.000000 4.467136 2.081214 9.246557 2.843410 3.106918 4.085282 4.481708 3.079546 5.209640 5.345192 2.658482 1.094743 5.252345 3.577337 3.838170 4.994544 4.750417 5.727945 7.988514 5.596835 7.039506 6.849026 8.070748 9.518098 10.453074 6.174589 6.391491 1.932233 0.000000 4.231053 2.157689 7.747284 3.450503 4.180116 4.445522 5.576140 2.542702 5.774938 6.223216 3.967138 1.090045 6.523949 2.416129 5.231670 6.381573 3.614806 4.375482 6.505513 4.090466 5.743251 5.326735 6.680244 8.062430 8.931474 6.614099 7.310686 3.201705 1.702844 0.000000 4.456555 2.089497 9.243942 2.891127 3.190828 4.114735 4.564457 3.050401 5.253571 5.411282 2.762679 1.094250 5.346615 3.514904 3.942917 5.096787 4.880339 5.807003 8.005495 5.611252 7.134701 6.837246 8.134162 9.597783 10.361534 6.209669 6.459901 2.015390 1.834657 1.740186 0.000000 6.577694 5.887176 14.790494 4.600200 3.422592 4.850502 2.169403 6.864745 4.094570 2.698908 3.884373 6.488874 1.088184 8.230996 3.394882 2.143206 9.298809 10.713732 13.407957 11.135721 11.724446 12.517895 13.044272 15.375315 15.747935 4.785216 2.485567 4.947564 6.313431 7.572687 6.405418 0.000000 3.632157 2.746969 6.341245 4.070541 5.209547 4.545275 6.464549 2.128888 5.936599 6.748841 5.413075 2.636657 7.628241 1.085025 6.767430 7.757635 2.100124 2.753242 5.029197 2.706689 4.072682 4.027043 5.047461 6.924371 7.369967 6.534093 7.812624 4.848443 3.482594 1.947915 3.105693 8.595663 0.000000 7.160361 5.061288 13.240314 4.624066 3.416011 5.842362 3.903894 6.375945 6.152011 5.305805 2.154718 4.589573 3.401578 7.314148 1.086410 2.150480 8.604745 9.709568 12.002514 9.587556 11.003826 10.814785 12.088007 13.462553 14.430251 7.216851 5.932548 2.350299 4.120208 5.500775 4.218864 4.285039 7.188849 0.000000 7.743614 6.256606 15.019073 5.306657 3.887244 6.112525 3.415644 7.484680 5.843598 4.597682 3.398556 6.302884 2.153902 8.683283 2.151421 1.086268 9.905181 11.188046 13.703745 11.314987 12.371513 12.630503 13.584990 15.393161 16.119767 6.754197 4.774215 4.205624 5.925381 7.346763 6.027604 2.459115 8.787748 2.474319 0.000000 2.906793 3.999293 6.182168 4.826474 6.211242 4.488118 7.095538 2.756926 5.643288 6.839251 6.936290 4.732683 8.447189 2.132932 8.310670 8.979844 1.088607 2.161969 4.795427 3.380117 2.640765 4.541296 4.021221 7.127767 6.908134 5.800124 7.747525 6.724885 5.251839 4.384334 5.542779 9.219707 3.067080 8.980194 10.058604 0.000000 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.3137999999998 AuxInfo=1/0/N:24,25,12,16,15,13,11,20,21,17,10,22,23,9,14,18,7,19,5,6,8,4,3,2,1/E:(1,2)(8,9)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:46SNNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s1s2;s6;s7s9;s5;s2;s7;s8;s11;s13s15;s14;s17;s3;s18;s18;s19s20;s19s21;s3;s3;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.638504 0.000000 8.869554 9.129313 0.000000 2.680132 1.428742 10.410328 0.000000 4.060168 2.590513 11.709602 1.446667 0.000000 1.810768 2.346757 10.442014 1.410825 2.474367 0.000000 4.603946 3.839451 12.868709 2.464959 1.456316 2.800452 0.000000 1.804296 1.384339 8.056187 2.380695 3.771263 2.548001 4.819822 0.000000 2.864619 3.696082 11.710243 2.488920 2.915272 1.416936 2.468435 3.949886 0.000000 4.120449 4.246840 12.842847 2.837600 2.517833 2.403102 1.436353 4.870640 1.392618 0.000000 5.229912 3.185326 12.076760 2.567353 1.435640 3.822112 2.476024 4.535075 4.342792 3.801135 0.000000 4.047419 1.482793 9.105770 2.567413 3.172073 3.745437 4.588174 2.483528 5.008216 5.318650 3.123245 0.000000 6.035240 5.068822 14.176296 3.783190 2.494138 4.232106 1.432297 6.163410 3.762360 2.478667 2.830263 5.567650 0.000000 2.842631 2.492504 6.677122 3.734236 5.054283 3.947833 6.195946 1.417745 5.332106 6.288051 5.608809 2.968249 7.503956 0.000000 6.492127 4.576999 13.443378 3.828283 2.468389 4.935415 2.839613 5.920334 5.153011 4.273437 1.398692 4.438541 2.436864 7.007084 0.000000 6.844320 5.371589 14.444962 4.315365 2.871959 5.111101 2.463836 6.627665 4.928381 3.763332 2.456685 5.517021 1.395370 7.856434 1.425912 0.000000 3.214762 3.773328 5.703080 4.860534 6.257178 4.745446 7.270327 2.486536 6.018128 7.147031 6.937859 4.347862 8.637478 1.399189 8.335401 9.107176 0.000000 4.631272 5.029852 4.269983 6.216971 7.577310 6.174255 8.654453 3.838171 7.449732 8.575431 8.136153 5.344389 9.999697 2.539598 9.532663 10.393885 1.434173 0.000000 7.496847 7.786647 1.378630 9.049232 10.364082 9.063910 11.504123 6.687614 10.333608 11.464911 10.778390 7.836154 12.821807 5.319134 12.155723 13.122938 4.324518 2.891361 0.000000 5.667719 5.454322 3.726492 6.786632 8.030319 7.010788 9.249876 4.505321 8.367007 9.371575 8.351057 5.398617 10.514410 3.089026 9.717289 10.729002 2.536087 1.437448 2.468475 0.000000 5.351705 6.244730 3.723368 7.314743 8.724529 7.055404 9.689717 4.954043 8.213100 9.442071 9.402245 6.695050 11.077037 3.807090 10.800754 11.579744 2.474497 1.436775 2.461454 2.449185 0.000000 6.990540 6.836337 2.458666 8.176331 9.408506 8.387351 10.638907 5.893171 9.731461 10.756157 9.682077 6.701875 11.896036 4.477867 11.033737 12.080781 3.802026 2.470509 1.444632 1.390984 2.820164 0.000000 6.738131 7.489725 2.458230 8.625726 10.014500 8.427778 11.028759 6.248797 9.601079 10.820567 10.611210 7.794450 12.402125 5.007831 12.008226 12.850128 3.765559 2.476499 1.441081 2.830078 1.392259 2.468055 0.000000 9.794342 9.702367 1.478113 11.052414 12.266836 11.250331 13.513578 8.769667 12.577854 13.627736 12.471727 9.472000 14.758147 7.355489 13.797101 14.895611 6.590156 5.179258 2.482649 4.269653 4.943801 2.878723 3.816499 0.000000 9.609360 10.186473 1.478211 11.398174 12.750981 11.280490 13.831102 9.018919 12.473159 13.679207 13.227434 10.296418 15.180680 7.698784 14.611311 15.544425 6.567452 5.181260 2.480225 4.948542 4.269571 3.816616 2.877319 2.545806 0.000000 3.061011 4.533923 11.876992 3.473870 4.007914 2.190761 3.465638 4.512766 1.093041 2.172321 5.434189 5.917126 4.648081 5.805618 6.216266 5.896880 6.266988 7.673272 10.513322 8.725960 8.263147 10.051294 9.651769 12.844960 12.524118 0.000000 5.017735 5.339866 13.831748 3.932120 3.497287 3.404616 2.183673 5.920963 2.157813 1.094894 4.656967 6.395465 2.682534 7.335099 4.879972 4.074207 8.131213 9.563920 12.453579 10.410858 10.364947 11.790311 11.751856 14.654886 14.621980 2.506727 0.000000 5.351839 2.961079 11.394740 2.857158 2.205575 4.239627 3.477281 4.310868 5.028776 4.705835 1.090537 2.482047 3.918400 5.165322 2.137293 3.427760 6.547494 7.627562 10.136550 7.677943 8.963210 8.963479 10.096751 11.692358 12.608255 6.105416 5.634667 0.000000 4.629868 2.114227 10.041689 2.694158 2.875752 3.975924 4.225908 3.300645 5.053598 5.121730 2.624046 1.098871 5.031116 3.945317 3.796871 4.867452 5.285653 6.308386 8.784683 6.371397 7.628786 7.651186 8.736014 10.383795 11.229475 6.031574 6.142505 2.095559 0.000000 4.278204 2.115834 8.281715 3.388380 4.165186 4.359207 5.529492 2.584004 5.681538 6.139580 4.179115 1.099962 6.551803 2.595641 5.459803 6.530723 3.863817 4.690790 7.041689 4.643392 6.046238 5.899442 7.067463 8.624691 9.484469 6.494174 7.213911 3.519655 1.775079 0.000000 4.667918 2.149470 9.175896 3.130326 3.530666 4.360026 4.984619 3.070746 5.599221 5.831367 3.167971 1.103434 5.844670 3.371462 4.403054 5.621874 4.754426 5.619723 7.953124 5.485206 7.021319 6.729165 8.042570 9.425945 10.432769 6.532609 6.900123 2.273620 1.803507 1.798090 0.000000 6.642226 5.996696 15.047222 4.642279 3.479440 4.838132 2.178754 6.996129 4.068217 2.678535 3.925652 6.596452 1.095577 8.374562 3.435694 2.165806 9.435472 10.827611 13.681964 11.424770 11.836742 12.812799 13.186459 15.685422 16.000540 4.767501 2.414969 5.013387 6.064626 7.555576 6.911241 0.000000 3.817425 2.729966 6.530914 4.125810 5.272716 4.650235 6.560557 2.148530 6.065507 6.868785 5.548013 2.646283 7.766411 1.094413 6.919253 7.927812 2.154501 2.806486 5.239643 2.806305 4.222174 4.156866 5.229114 6.998690 7.703626 6.658468 7.948415 4.912279 3.679808 2.113802 2.822162 8.716073 0.000000 7.384820 5.262090 13.818120 4.721014 3.455488 5.918945 3.933820 6.629222 6.223678 5.366579 2.159154 4.855243 3.425400 7.588118 1.094727 2.185508 8.957721 10.069322 12.573135 10.109933 11.392902 11.376176 12.540723 14.061889 15.047799 7.293200 5.953093 2.446229 4.187009 5.827566 4.649000 4.337333 7.355043 0.000000 7.924076 6.449482 15.496251 5.409267 3.965909 6.174517 3.457003 7.717734 5.892669 4.643050 3.442800 6.515594 2.166475 8.933166 2.188780 1.094077 10.194675 11.471799 14.182371 11.774660 12.668104 13.116628 13.932335 15.914178 16.612727 6.808151 4.765063 4.318530 5.814204 7.517724 6.568940 2.503695 8.970304 2.514934 0.000000 2.750678 4.084328 6.220285 4.915012 6.358497 4.483169 7.188281 2.707104 5.604572 6.849439 7.234259 4.939263 8.601432 2.143160 8.610883 9.229838 1.101158 2.147456 4.867697 3.480494 2.612962 4.617934 4.004299 7.267799 6.881018 5.675059 7.756603 6.999582 5.794903 4.574221 5.451344 9.301946 3.112316 9.336064 10.323866 0.000000 5.613311 4.902410 4.595871 6.294709 7.428868 6.726890 8.730236 4.184305 8.127018 9.008422 7.594925 4.621201 9.922466 2.818423 8.928613 10.018504 2.799474 2.200873 3.449143 1.095535 3.452435 2.139288 3.925468 4.878024 5.912693 8.614175 10.078523 6.840749 5.589154 3.872191 4.594843 10.882770 2.172688 9.243117 11.036860 3.877609 0.000000 5.006396 6.346401 4.604745 7.252778 8.693698 6.787282 9.522157 4.987136 7.819542 9.116770 9.518988 7.005673 10.939244 4.077371 10.906978 11.565606 2.678850 2.188275 3.449859 3.445913 1.096891 3.917054 2.149661 5.918068 4.894334 7.734973 9.971706 9.199117 7.896672 6.444605 7.426327 11.620423 4.725676 11.585774 12.659586 2.341527 4.366861 0.000000 7.799973 7.337188 2.712933 8.723203 9.866893 9.077551 11.165561 6.543103 10.455626 11.401868 9.991122 7.003377 12.360128 5.135488 11.299814 12.429319 4.678553 3.450762 2.204203 2.145139 3.912706 1.092610 3.465418 2.524579 4.186574 10.853181 12.460034 9.185405 7.921476 6.184566 6.914614 13.320666 4.607848 11.542408 13.433009 5.581298 2.438645 5.009588 0.000000 7.389058 8.389270 2.718968 9.455471 10.869625 9.138020 11.812738 7.100075 10.233176 11.503593 11.541446 8.781075 13.208631 5.937282 12.940125 13.726426 4.621310 3.455166 2.204065 3.922169 2.146989 3.467651 1.092210 4.192473 2.530219 10.182353 12.389145 11.074530 9.707830 8.067737 9.066889 13.947544 6.250270 13.512247 14.814974 4.658515 5.017614 2.454473 4.385444 0.000000 10.814921 10.792854 2.113707 12.136642 13.360414 12.305236 14.599089 9.840381 13.619120 14.690053 13.570919 10.568615 15.850709 8.429220 14.895389 15.994630 7.614775 6.190051 3.379080 5.350298 5.812601 3.960459 4.571932 1.099259 2.568635 13.854531 15.709316 12.788945 11.474101 9.712872 10.521218 16.772706 8.094312 15.153859 17.013399 8.237350 5.977263 6.717670 3.612021 4.730654 0.000000 9.783821 9.483154 2.144873 10.867706 12.037840 11.156619 13.319136 8.639812 12.509849 13.505175 12.177541 9.119050 14.528959 7.226597 13.480134 14.610048 6.580790 5.223653 2.820336 4.189261 5.170649 2.870406 4.184735 1.106152 3.281639 12.837130 14.548032 11.371367 9.961812 8.205373 9.107966 15.478391 6.782305 13.705438 15.611230 7.332046 4.660011 6.183113 2.325978 4.682678 1.784032 0.000000 9.726074 9.510901 2.144480 10.860711 12.027712 11.119623 13.300599 8.636233 12.462027 13.471551 12.164125 9.253798 14.512434 7.234559 13.465879 14.597163 6.581573 5.223371 2.819458 4.190931 5.167747 2.872087 4.181495 1.106127 3.282981 12.772636 14.510213 11.348887 10.203276 8.483419 9.084710 15.458457 6.798471 13.687757 15.599092 7.328661 4.661466 6.179042 2.328871 4.677812 1.783954 1.797928 0.000000 10.676444 11.157859 2.114288 12.400058 13.732558 12.328546 14.844673 10.026285 13.539189 14.730135 14.153888 11.191382 16.179515 8.680703 15.528090 16.500468 7.598699 6.191731 3.377992 5.816769 5.349981 4.572933 3.959280 2.569382 1.099292 13.608456 15.684145 13.493677 12.117917 10.357439 11.284279 17.018787 8.610611 15.922361 17.560334 7.956502 6.709592 5.993573 4.725230 3.617476 2.117770 3.333404 3.338605 0.000000 9.454303 10.233325 2.144714 11.378961 12.751854 11.168563 13.777078 9.010359 12.310085 13.552259 13.292007 10.474784 15.144912 7.746654 14.680479 15.565808 6.551868 5.229886 2.818533 5.178303 4.193426 4.185599 2.870874 3.281152 1.106201 12.298316 14.465324 12.715276 11.450912 9.745782 10.585856 15.931194 7.844935 15.157361 16.641364 6.760210 6.181707 4.680671 4.676609 2.330868 3.332772 4.158930 3.750630 1.784763 0.000000 9.502270 10.197113 2.143651 11.374817 12.750748 11.194095 13.783947 9.003040 12.346978 13.574284 13.294193 10.346339 15.149837 7.728881 14.683514 15.567412 6.540292 5.219907 2.812512 5.168584 4.185990 4.178029 2.865240 3.283371 1.106081 12.353600 14.491735 12.725718 11.226709 9.495445 10.596702 15.939413 7.821465 15.163717 16.642323 6.752509 6.172787 4.674574 4.671000 2.330050 3.338735 3.751806 4.160399 1.784724 1.797206 0.000000 0.7222444 0.0630293 0.0581531 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= 278 278 279 279 279 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 97607 LenC2= 14326 LenP2D= 43973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.54D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 276 276 276 276 277 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1356.44142623407 -1356.37186542895 0.069560805121 -1354.57603233161 1.795833097343 -1356.56410772321 -1.988075391605 -1356.33397959973 0.230128123488 -1356.82206384379 -0.488084244069 -1356.86555588262 -0.043492038827 -1356.86658776390 -0.001031881277 -1356.87170753647 -0.005119772575 -1356.87230279495 -0.000595258473 -1356.87281789453 -0.000515099579 -1356.87297771008 -0.000159815560 -1356.87299961794 -0.000021907857 -1356.87310162461 -0.000102006672 -1356.87310094349 0.000000681127 -1356.87306883444 0.000032109044 -1356.87311662258 -0.000047788136 -1356.87311966373 -0.000003041151 -1356.87311975448 -0.000000090753 -1356.87311975762 -0.000000003133 -1356.87311975791 -0.000000000298 -1356.87311975798 -0.000000000061 -1356.87311975794 0.000000000039 -1356.87311976 23 1.352824375492e+03 -7.293808356611e+03 2.512834684237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.69323832e-01 -7.12350989e-01 -7.77846412e-02 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 16 7 7 6 6 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 -0.025525402 0.066098487 -0.000547287 0.003846242 -0.036902426 -0.004592470 0.019831649 0.004972527 0.000808999 0.026021736 -0.007081609 -0.000380284 -0.021197651 -0.016501069 -0.001350878 0.017074846 -0.005826939 0.002649850 0.004744784 -0.003162108 0.000660054 -0.044985244 0.017595869 0.003911454 0.015309284 0.005941279 0.001257998 -0.010145543 0.030908589 -0.000403264 0.022237715 -0.019290015 -0.000790918 0.003016734 -0.025936342 0.004682307 0.018359265 -0.011610414 0.000760493 -0.022742149 -0.005887519 -0.003877251 -0.010364049 -0.007041735 -0.000462743 0.020134911 0.012437595 0.001298552 -0.013256818 0.003334694 -0.000443099 0.068496626 0.009969876 0.000060542 -0.049929525 -0.011386533 -0.003160895 -0.023564448 -0.028130602 -0.006318480 -0.026335176 0.014384413 0.005223682 0.023804635 -0.021714459 0.002207110 0.009794973 0.030346294 -0.000989160 -0.001683034 -0.009135006 -0.001492741 -0.005988979 0.007188365 0.001354507 -0.000748328 0.005153868 0.000049464 0.004189796 0.000730257 0.000064222 -0.010670430 0.001282592 -0.000286949 0.007317066 -0.004889866 -0.000647340 -0.007840267 0.011744739 -0.001002545 0.005515474 -0.005249211 -0.000300867 0.002447177 0.004962952 0.000093274 -0.000824136 -0.008151701 -0.000970152 -0.000345175 -0.005548810 -0.000048209 0.005447290 -0.001732560 0.000236888 0.003229018 0.008996973 0.001892366 0.006115962 -0.002024475 -0.000345261 0.003277263 0.004861160 0.001601510 -0.004480579 -0.003896169 -0.000126289 -0.005507668 0.001299394 -0.000195285 -0.004040697 0.002724421 -0.000437647 0.004297809 -0.002010358 0.003811295 -0.000089923 -0.010132198 -0.004157097 -0.002328744 -0.004344281 0.000026015 0.003363482 0.003934905 -0.003212697 -0.005279768 0.008717156 0.003889226 0.068496626 0.014518029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1356.92514447562 -1356.92525099437 -0.000106518747 -1356.92525440330 -0.000003408931 -1356.92545849367 -0.000204090366 -1356.92546101464 -0.000002520976 -1356.92543664375 0.000024370891 -1356.92546977364 -0.000033129893 -1356.92547085163 -0.000001077986 -1356.92547085528 -0.000000003648 -1356.92547085612 -0.000000000842 -1356.92547085618 -0.000000000061 -1356.92547085614 0.000000000042 -1356.92547086 12 1.350930324334e+03 -7.209877228161e+03 2.472334258030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.245311 -14.201218 -14.148881 -10.111065 -10.078726 -10.065745 -10.061390 -10.058228 -10.038846 -10.038525 -10.031736 -10.030113 -10.029147 -10.024782 -10.023463 -10.022544 -10.020116 -10.017578 -10.015525 -10.013865 -10.011576 -10.010044 -10.006733 -10.004802 -10.002803 -7.846988 -5.869234 -5.864588 -5.857451 -1.046791 -0.985923 -0.910105 -0.892498 -0.885336 -0.860498 -0.834672 -0.818168 -0.793878 -0.791954 -0.785831 -0.767333 -0.762997 -0.759066 -0.728273 -0.695673 -0.671642 -0.663895 -0.662673 -0.649202 -0.627917 -0.615331 -0.594802 -0.587780 -0.581542 -0.556527 -0.553142 -0.549790 -0.542894 -0.535533 -0.530156 -0.522284 -0.511229 -0.504840 -0.501453 -0.488672 -0.487185 -0.482262 -0.481622 -0.479490 -0.470393 -0.466547 -0.463695 -0.455023 -0.449698 -0.444090 -0.444033 -0.441937 -0.440332 -0.435256 -0.409748 -0.405628 -0.401538 -0.400525 -0.396480 -0.378677 -0.361971 -0.340594 -0.337948 -0.321346 -0.303620 -0.276842 -0.221009 -0.173363 -0.149099 -0.144690 -0.136980 -0.133406 -0.112208 -0.081781 -0.078726 -0.056836 -0.042780 -0.031556 -0.029395 -0.016822 -0.011445 -0.003568 0.000754 0.004501 0.009983 0.015533 0.021519 0.027521 0.030358 0.035018 0.036481 0.039261 0.044714 0.046190 0.047668 0.056248 0.060769 0.066193 0.070737 0.076680 0.085647 0.087311 0.090089 0.094682 0.104509 0.108978 0.118217 0.120093 0.124796 0.125736 0.138433 0.138917 0.142116 0.147546 0.156513 0.159981 0.163378 0.168925 0.172980 0.177926 0.183109 0.197255 0.199889 0.203801 0.211884 0.214093 0.216446 0.219583 0.222075 0.230525 0.235074 0.236536 0.240278 0.241324 0.245870 0.248460 0.253964 0.262257 0.263035 0.263306 0.271311 0.272607 0.273753 0.277138 0.282102 0.283896 0.289720 0.290189 0.297414 0.300903 0.306874 0.308505 0.312319 0.319296 0.322424 0.327644 0.331459 0.333765 0.337723 0.342435 0.346999 0.357257 0.362555 0.364676 0.375227 0.381426 0.391626 0.396097 0.404305 0.413611 0.420396 0.424581 0.449641 0.463880 0.469161 0.483428 0.485695 0.496449 0.499243 0.502256 0.511355 0.522550 0.540603 0.541995 0.552537 0.555857 0.564630 0.580486 0.585608 0.607024 0.617116 0.643545 0.651555 0.661249 0.662203 0.673162 0.702032 0.731863 0.745445 0.780921 0.784075 0.802772 0.812232 0.814433 0.831501 0.844738 0.859097 0.862807 0.868953 0.874112 0.894880 0.902245 0.917842 0.921856 0.933014 0.936692 0.949690 0.954359 0.962589 0.988627 0.994461 0.996570 1.007813 1.014017 1.020643 1.032582 1.041550 1.050186 1.051248 1.071577 1.103940 1.110143 1.126830 1.144876 1.163180 1.171867 1.210593 1.234623 1.258227 1.279017 1.308763 1.349181 1.369639 1.382097 1.434658 1.457524 4.970910 5.015585 5.146877 7.436496 22.152254 22.222090 22.344104 22.372955 22.425650 22.428172 22.429608 22.458921 22.468182 22.471921 22.475227 22.498325 22.507502 22.560726 22.582090 22.583208 22.624462 22.644393 22.654298 22.664172 22.685034 22.686245 31.394488 31.430200 191.719588 121.095575 22.045809 22.047042 15.955279 15.954212 15.956699 15.952458 15.956314 15.954030 15.953961 15.953352 15.957298 15.957294 15.953718 15.954094 15.954337 15.954118 15.954211 15.954109 15.953941 15.953974 15.953941 15.955275 15.953899 15.955403 18.392000 17.453364 17.459347 17.471441 1.854721 1.853192 1.587112 1.703027 1.623875 1.581522 1.623448 1.638861 1.592356 1.632881 1.603552 1.856927 1.501964 1.685975 1.632785 1.628444 1.589401 1.555203 1.433248 1.562520 1.536894 1.450921 1.319013 1.287776 1.377242 1.394046 1.289096 1.213996 1.329650 1.367344 1.523560 1.027996 1.268406 1.391942 1.319898 1.310256 1.202849 1.437661 1.214616 1.235498 1.506449 1.003485 1.271913 1.339179 1.097194 1.677952 1.332436 1.188139 1.116519 1.593795 1.176829 1.464442 1.410980 1.418339 1.292132 1.388252 1.299024 1.299382 1.143685 1.386871 1.310783 1.541219 1.644834 1.504530 1.489542 1.409125 1.964745 1.761996 1.528605 1.880298 2.182152 1.695008 1.569131 1.560954 1.410134 1.147820 1.276696 1.167129 1.322582 1.694808 1.211801 1.456429 1.298246 1.596890 1.297648 1.464137 1.622318 1.329565 1.348900 1.268375 0.670732 1.277723 1.367246 1.485634 1.319741 1.431366 1.280952 1.363470 1.414522 1.365583 1.772843 1.279100 1.515239 1.272742 1.486410 1.338613 1.450376 1.281684 1.262877 1.545426 1.363724 1.316910 1.361696 1.372172 1.578410 1.365324 1.764679 1.636403 1.721344 1.407237 1.912473 1.802301 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[X(C22H21N2S1)] -2.1051641 -0.8841839 0.1263462 @ 0.000002436 -0.000012433 0.000000532 0.000032722 0.000000461 0.000004602 0.000009765 -0.000002005 -0.000002257 -0.000036491 -0.000012897 0.000015555 0.000015735 -0.000003516 -0.000011919 0.000011150 0.000000668 0.000002212 -0.000009908 -0.000002755 0.000000317 -0.000017089 0.000003806 -0.000012529 -0.000008759 0.000006404 -0.000009196 0.000007765 -0.000001945 -0.000003364 -0.000013756 0.000014090 0.000006376 0.000003973 0.000014012 -0.000024830 0.000001970 0.000002339 -0.000000674 0.000028733 -0.000004968 -0.000002228 0.000007354 0.000000087 -0.000002289 0.000002989 -0.000001989 0.000000535 -0.000020476 -0.000004371 0.000001465 -0.000003978 0.000006116 0.000013694 0.000003925 -0.000003922 -0.000009325 0.000005745 -0.000000702 -0.000018450 0.000003283 0.000004663 -0.000012849 -0.000007137 0.000002409 -0.000003570 0.000003589 0.000005374 -0.000005123 -0.000002871 -0.000013006 -0.000018305 -0.000017148 0.000004542 -0.000001513 -0.000001242 -0.000000567 0.000001495 -0.000000309 0.000000306 -0.000001516 0.000007586 -0.000005495 0.000001691 -0.000002795 0.000001436 0.000004406 0.000001535 -0.000001283 0.000008638 -0.000005550 0.000003012 0.000001634 -0.000000577 0.000001171 -0.000001434 -0.000009193 0.000004794 0.000008363 -0.000000876 -0.000000574 0.000003179 0.000000056 0.000000411 -0.000000187 0.000000042 0.000002548 -0.000008501 0.000000886 -0.000000004 0.000012306 -0.000000060 -0.000001284 0.000005201 -0.000003457 -0.000002355 0.000019350 0.000006350 -0.000004695 0.000019230 0.000000160 0.000000578 0.000007945 -0.000002787 0.000000303 0.000007148 0.000006052 0.000003878 0.000003924 0.000003164 0.000000284 0.000002203 0.000002521 -0.000000739 -0.000002338 -0.000005026 -0.000002185 0.000000398 324.3137999999998 AuxInfo=1/0/N:24,25,12,16,15,13,11,20,21,17,10,22,23,9,14,18,7,19,5,6,8,4,3,2,1/E:(1,2)(8,9)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:46SNNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s1s2;s6;s7s9;s5;s2;s7;s8;s11;s13s15;s14;s17;s3;s18;s18;s19s20;s19s21;s3;s3;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000022701 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H21N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.3137999999998 1 1 AuxInfo=1/0/N:24,25,12,16,15,13,11,20,21,17,10,22,23,9,14,18,7,19,5,6,8,4,3,2,1/E:(1,2)(8,9)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:46SNNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s1s2;s6;s7s9;s5;s2;s7;s8;s11;s13s15;s14;s17;s3;s18;s18;s19s20;s19s21;s3;s3;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30697.inp" -scrdir="/scratch/" chk=000022701-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 000022701 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 32 14 14 12 12 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 31.9720718 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 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 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000039 0.000010 0.017711 0.004301 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.019939e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2029.6871625826 300 696 300 91 91 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 46 46 46 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 0 324.3137999999998 AuxInfo=1/0/N:24,25,12,16,15,13,11,20,21,17,10,22,23,9,14,18,7,19,5,6,8,4,3,2,1/E:(1,2)(8,9)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:46SNNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s1s2;s6;s7s9;s5;s2;s7;s8;s11;s13s15;s14;s17;s3;s18;s18;s19s20;s19s21;s3;s3;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.638504 0.000000 8.869555 9.129312 0.000000 2.680132 1.428743 10.410329 0.000000 4.060168 2.590514 11.709603 1.446666 0.000000 1.810768 2.346757 10.442014 1.410824 2.474366 0.000000 4.603946 3.839452 12.868710 2.464958 1.456316 2.800452 0.000000 1.804296 1.384339 8.056188 2.380695 3.771263 2.548001 4.819823 0.000000 2.864618 3.696082 11.710243 2.488920 2.915272 1.416936 2.468436 3.949885 0.000000 4.120449 4.246841 12.842847 2.837599 2.517832 2.403102 1.436353 4.870640 1.392618 0.000000 5.229913 3.185327 12.076761 2.567353 1.435641 3.822112 2.476024 4.535075 4.342793 3.801135 0.000000 4.047419 1.482793 9.105770 2.567413 3.172073 3.745436 4.588174 2.483528 5.008215 5.318650 3.123245 0.000000 6.035240 5.068822 14.176296 3.783190 2.494138 4.232106 1.432297 6.163410 3.762361 2.478668 2.830262 5.567650 0.000000 2.842632 2.492504 6.677122 3.734237 5.054283 3.947833 6.195947 1.417745 5.332105 6.288051 5.608810 2.968250 7.503956 0.000000 6.492127 4.577000 13.443378 3.828283 2.468389 4.935415 2.839612 5.920335 5.153011 4.273437 1.398692 4.438541 2.436864 7.007085 0.000000 6.844320 5.371589 14.444962 4.315364 2.871959 5.111101 2.463836 6.627665 4.928381 3.763332 2.456684 5.517020 1.395370 7.856434 1.425912 0.000000 3.214762 3.773327 5.703080 4.860534 6.257178 4.745447 7.270328 2.486536 6.018128 7.147031 6.937860 4.347862 8.637478 1.399189 8.335401 9.107175 0.000000 4.631273 5.029851 4.269983 6.216972 7.577310 6.174255 8.654454 3.838171 7.449732 8.575431 8.136153 5.344389 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6.532610 6.900124 2.273620 1.803507 1.798090 0.000000 6.642225 5.996696 15.047222 4.642278 3.479439 4.838132 2.178753 6.996129 4.068218 2.678535 3.925652 6.596451 1.095576 8.374562 3.435694 2.165806 9.435472 10.827611 13.681964 11.424770 11.836741 12.812799 13.186459 15.685421 16.000540 4.767502 2.414969 5.013386 6.064626 7.555576 6.911240 0.000000 3.817425 2.729965 6.530914 4.125810 5.272716 4.650235 6.560557 2.148530 6.065507 6.868785 5.548013 2.646282 7.766411 1.094413 6.919253 7.927811 2.154501 2.806486 5.239644 2.806305 4.222175 4.156867 5.229114 6.998690 7.703626 6.658468 7.948416 4.912278 3.679807 2.113802 2.822162 8.716072 0.000000 7.384820 5.262091 13.818120 4.721014 3.455489 5.918944 3.933820 6.629222 6.223678 5.366579 2.159154 4.855243 3.425399 7.588118 1.094727 2.185508 8.957721 10.069322 12.573136 10.109933 11.392901 11.376177 12.540723 14.061888 15.047798 7.293200 5.953094 2.446229 4.187010 5.827566 4.649000 4.337333 7.355043 0.000000 7.924077 6.449483 15.496251 5.409267 3.965909 6.174516 3.457003 7.717734 5.892669 4.643050 3.442800 6.515595 2.166475 8.933167 2.188781 1.094077 10.194676 11.471799 14.182371 11.774660 12.668104 13.116629 13.932335 15.914178 16.612727 6.808151 4.765063 4.318531 5.814205 7.517724 6.568940 2.503694 8.970304 2.514934 0.000000 2.750679 4.084327 6.220285 4.915013 6.358497 4.483170 7.188282 2.707104 5.604572 6.849439 7.234259 4.939263 8.601432 2.143159 8.610883 9.229838 1.101159 2.147456 4.867697 3.480494 2.612962 4.617934 4.004298 7.267799 6.881018 5.675059 7.756603 6.999582 5.794903 4.574222 5.451344 9.301946 3.112316 9.336064 10.323866 0.000000 5.613312 4.902410 4.595871 6.294709 7.428869 6.726890 8.730237 4.184305 8.127018 9.008422 7.594926 4.621202 9.922467 2.818423 8.928613 10.018504 2.799473 2.200873 3.449142 1.095535 3.452435 2.139288 3.925468 4.878023 5.912692 8.614176 10.078524 6.840749 5.589154 3.872192 4.594844 10.882770 2.172689 9.243117 11.036860 3.877609 0.000000 5.006397 6.346401 4.604745 7.252778 8.693698 6.787282 9.522158 4.987136 7.819542 9.116770 9.518988 7.005672 10.939245 4.077371 10.906978 11.565606 2.678850 2.188275 3.449859 3.445913 1.096890 3.917054 2.149660 5.918068 4.894333 7.734973 9.971707 9.199117 7.896671 6.444605 7.426327 11.620424 4.725677 11.585774 12.659587 2.341527 4.366861 0.000000 7.799973 7.337187 2.712932 8.723203 9.866892 9.077551 11.165561 6.543103 10.455625 11.401868 9.991122 7.003377 12.360128 5.135488 11.299814 12.429318 4.678553 3.450762 2.204202 2.145139 3.912706 1.092609 3.465418 2.524579 4.186573 10.853180 12.460034 9.185404 7.921476 6.184565 6.914614 13.320665 4.607848 11.542408 13.433009 5.581297 2.438645 5.009587 0.000000 7.389058 8.389270 2.718968 9.455472 10.869626 9.138021 11.812738 7.100075 10.233176 11.503593 11.541447 8.781075 13.208631 5.937281 12.940125 13.726426 4.621310 3.455167 2.204065 3.922170 2.146990 3.467650 1.092210 4.192472 2.530218 10.182354 12.389146 11.074530 9.707830 8.067738 9.066889 13.947545 6.250271 13.512247 14.814974 4.658516 5.017614 2.454473 4.385443 0.000000 10.814921 10.792854 2.113707 12.136642 13.360415 12.305236 14.599089 9.840381 13.619120 14.690053 13.570919 10.568615 15.850710 8.429220 14.895389 15.994630 7.614775 6.190051 3.379079 5.350298 5.812601 3.960458 4.571932 1.099259 2.568634 13.854531 15.709317 12.788946 11.474101 9.712872 10.521218 16.772706 8.094312 15.153859 17.013399 8.237350 5.977263 6.717669 3.612022 4.730654 0.000000 9.783821 9.483153 2.144873 10.867706 12.037839 11.156619 13.319136 8.639811 12.509848 13.505175 12.177541 9.119050 14.528959 7.226596 13.480133 14.610047 6.580789 5.223653 2.820335 4.189261 5.170650 2.870405 4.184734 1.106151 3.281638 12.837130 14.548032 11.371367 9.961811 8.205373 9.107966 15.478390 6.782305 13.705438 15.611230 7.332046 4.660010 6.183112 2.325978 4.682678 1.784032 0.000000 9.726074 9.510900 2.144479 10.860711 12.027712 11.119623 13.300599 8.636233 12.462026 13.471551 12.164125 9.253798 14.512434 7.234559 13.465879 14.597163 6.581572 5.223371 2.819457 4.190931 5.167747 2.872087 4.181495 1.106127 3.282981 12.772636 14.510213 11.348887 10.203276 8.483419 9.084710 15.458457 6.798472 13.687757 15.599092 7.328661 4.661466 6.179041 2.328871 4.677811 1.783953 1.797928 0.000000 10.676444 11.157858 2.114288 12.400058 13.732558 12.328546 14.844673 10.026285 13.539189 14.730135 14.153888 11.191382 16.179515 8.680703 15.528090 16.500468 7.598699 6.191730 3.377991 5.816770 5.349982 4.572933 3.959281 2.569382 1.099292 13.608456 15.684146 13.493677 12.117917 10.357439 11.284280 17.018786 8.610611 15.922360 17.560334 7.956502 6.709591 5.993572 4.725230 3.617475 2.117770 3.333404 3.338604 0.000000 9.454304 10.233325 2.144715 11.378962 12.751855 11.168564 13.777079 9.010359 12.310085 13.552259 13.292008 10.474784 15.144913 7.746654 14.680480 15.565808 6.551868 5.229887 2.818534 5.178304 4.193427 4.185599 2.870874 3.281152 1.106202 12.298316 14.465325 12.715276 11.450912 9.745783 10.585857 15.931195 7.844936 15.157361 16.641365 6.760211 6.181707 4.680672 4.676609 2.330868 3.332771 4.158930 3.750629 1.784763 0.000000 9.502270 10.197113 2.143652 11.374817 12.750748 11.194095 13.783947 9.003040 12.346977 13.574284 13.294194 10.346339 15.149838 7.728880 14.683514 15.567412 6.540292 5.219907 2.812512 5.168584 4.185990 4.178029 2.865240 3.283371 1.106081 12.353600 14.491735 12.725718 11.226709 9.495445 10.596702 15.939413 7.821465 15.163717 16.642323 6.752509 6.172787 4.674574 4.671000 2.330050 3.338735 3.751805 4.160399 1.784725 1.797206 0.000000 C22H21N2S(1+) 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 0 324.3137999999998 AuxInfo=1/0/N:24,25,12,16,15,13,11,20,21,17,10,22,23,9,14,18,7,19,5,6,8,4,3,2,1/E:(1,2)(8,9)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:46SNNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s1s2;s6;s7s9;s5;s2;s7;s8;s11;s13s15;s14;s17;s3;s18;s18;s19s20;s19s21;s3;s3;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7222444 0.0630293 0.0581531 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= 19306 NPrTT= 97607 LenC2= 14326 LenP2D= 43973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.54D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 276 276 276 276 277 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1356.51396901205 -1355.91111809210 0.602850919946 -1356.51976271376 -0.608644621659 -1356.84650283344 -0.326740119686 -1356.84733699809 -0.000834164640 -1356.92006220907 -0.072725210986 -1356.92408886886 -0.004026659788 -1356.92512855833 -0.001039689471 -1356.92527063838 -0.000142080046 -1356.92528514190 -0.000014503529 -1356.92528785827 -0.000002716364 -1356.92547160145 -0.000183743184 -1356.92547012334 0.000001478118 -1356.92547200602 -0.000001882687 -1356.92547216589 -0.000000159869 -1356.92547227545 -0.000000109564 -1356.92547228244 -0.000000006988 -1356.92547228348 -0.000000001034 -1356.92547228359 -0.000000000116 -1356.92547228356 0.000000000028 -1356.92547228 20 1.350930305899e+03 -7.209877140647e+03 2.472334199882e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033212463. IVT= 293338 IEndB= 293338 NGot= 2818572288 MDV= 1798995126 LenX= 1798995126 LenY= 1798904685 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= 45150 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032932917. 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 8.16D+03 8.72D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 2.13D+03 9.21D+00. 138 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 7.33D+00 2.72D-01. 138 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 2.21D-03 3.58D-03. 96 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 2.36D-07 4.72D-05. 17 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 2.30D-11 6.37D-07. 2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 3.77D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 667 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 437.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 925.094 2.607 273.802 -1.524 -3.268 112.632 2230.528 66.795 619.039 -12.173 -8.999 175.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3577.400S 2017-04-30T11:36:01.000+02:00 -88.24531 -14.20122 -14.14888 -10.11106 -10.07873 -10.06575 -10.06139 -10.05823 -10.03885 -10.03853 -10.03174 -10.03011 -10.02915 -10.02478 -10.02346 -10.02254 -10.02012 -10.01758 -10.01552 -10.01387 -10.01158 -10.01005 -10.00673 -10.00480 -10.00280 -7.84699 -5.86923 -5.86459 -5.85745 -1.04679 -0.98592 -0.91010 -0.89250 -0.88534 -0.86050 -0.83467 -0.81817 -0.79388 -0.79195 -0.78583 -0.76733 -0.76300 -0.75907 -0.72827 -0.69567 -0.67164 -0.66390 -0.66267 -0.64920 -0.62792 -0.61533 -0.59480 -0.58778 -0.58154 -0.55653 -0.55314 -0.54979 -0.54289 -0.53553 -0.53016 -0.52228 -0.51123 -0.50484 -0.50145 -0.48867 -0.48719 -0.48226 -0.48162 -0.47949 -0.47039 -0.46655 -0.46370 -0.45502 -0.44970 -0.44409 -0.44403 -0.44194 -0.44033 -0.43526 -0.40975 -0.40563 -0.40154 -0.40052 -0.39648 -0.37868 -0.36197 -0.34059 -0.33795 -0.32135 -0.30362 -0.27684 -0.22101 -0.17336 -0.14910 -0.14469 -0.13698 -0.13341 -0.11221 -0.08178 -0.07873 -0.05684 -0.04278 -0.03156 -0.02939 -0.01682 -0.01145 -0.00357 0.00075 0.00450 0.00998 0.01553 0.02152 0.02752 0.03036 0.03502 0.03648 0.03926 0.04471 0.04619 0.04766 0.05625 0.06077 0.06619 0.07074 0.07668 0.08564 0.08731 0.09009 0.09468 0.10451 0.10898 0.11821 0.12009 0.12480 0.12574 0.13843 0.13892 0.14211 0.14754 0.15651 0.15998 0.16337 0.16892 0.17298 0.17792 0.18311 0.19725 0.19989 0.20380 0.21188 0.21409 0.21644 0.21958 0.22207 0.23052 0.23507 0.23654 0.24028 0.24132 0.24587 0.24846 0.25397 0.26226 0.26303 0.26330 0.27131 0.27260 0.27375 0.27714 0.28210 0.28389 0.28972 0.29019 0.29741 0.30090 0.30687 0.30851 0.31232 0.31929 0.32242 0.32764 0.33146 0.33376 0.33772 0.34244 0.34700 0.35726 0.36256 0.36468 0.37523 0.38143 0.39163 0.39610 0.40430 0.41361 0.42039 0.42458 0.44964 0.46388 0.46916 0.48343 0.48570 0.49645 0.49924 0.50226 0.51135 0.52255 0.54060 0.54200 0.55254 0.55586 0.56463 0.58049 0.58561 0.60703 0.61712 0.64354 0.65155 0.66125 0.66220 0.67316 0.70203 0.73187 0.74545 0.78092 0.78407 0.80277 0.81223 0.81443 0.83150 0.84474 0.85910 0.86281 0.86895 0.87411 0.89488 0.90224 0.91784 0.92185 0.93301 0.93669 0.94969 0.95435 0.96259 0.98862 0.99446 0.99657 1.00781 1.01401 1.02064 1.03258 1.04155 1.05018 1.05125 1.07158 1.10394 1.11014 1.12683 1.14487 1.16318 1.17186 1.21059 1.23462 1.25823 1.27902 1.30876 1.34918 1.36964 1.38210 1.43466 1.45753 4.97091 5.01558 5.14688 7.43650 22.15225 22.22209 22.34410 22.37296 22.42565 22.42817 22.42961 22.45892 22.46818 22.47192 22.47523 22.49832 22.50750 22.56073 22.58209 22.58321 22.62446 22.64439 22.65430 22.66417 22.68503 22.68624 31.39449 31.43020 191.71959 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 S N N C C 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 0.314579 -0.208174 -0.133864 0.527828 0.234750 -0.452654 0.442533 -0.016863 -0.312221 -0.451428 -0.325870 -0.670918 -0.422210 -0.240021 -0.260691 -0.227830 -0.281041 0.539113 0.407225 -0.386470 -0.405025 -0.337406 -0.349091 -0.640443 -0.638750 0.263250 0.263756 0.248125 0.284493 0.259862 0.262720 0.258732 0.244803 0.247159 0.253294 0.233258 0.225922 0.241151 0.255796 0.259229 0.239874 0.252676 0.253233 0.238696 0.254484 0.254430 1.00000 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 S N N C C C C C C C C C C C C C C C C C C C C C C 0.314579 -0.208174 -0.133864 0.527828 0.234750 -0.452654 0.442533 -0.016863 -0.048971 -0.187672 -0.077745 0.136158 -0.163478 0.004782 -0.013532 0.025464 -0.047783 0.539113 0.407225 -0.160548 -0.163874 -0.081609 -0.089862 0.105340 0.108860 1.00000 2.10613696e+00 8.79505279e-01 1.41543744e-01 9.25094328e+02 2.60664044e+00 2.73801733e+02 -1.52368218e+00 -3.26815767e+00 1.12631914e+02 -7.9571 -4.0372 -0.0009 0.0015 0.0022 4.8144 19.2993 25.8633 31.5804 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2766 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