Gaussian 09 GINC-KIMIK2022 CBGUSER 000039759 EM64L-G09RevD.01 7-May-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 359.7005999999997 0 1 AuxInfo=1/0/N:27,25,26,20,21,16,17,19,22,23,15,7,14,12,13,18,24,9,11,6,8,10,1,4,5,3,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.2,27.1/rA:44ClO1ON2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s8;s2s5s6;s5s9;s7;s8;s9;s11;s12;s12;s1s14;s15s18;s13;s13;s16;s17;s3s22s23;s20;s21;s25s26;s6;s7;s7;s5;s14;s15;s16;s17;s19;s20;s21;s22;s23;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25151.inp" -scrdir="/scratch/" chk=000039759.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 000039759 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 35 16 16 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 34.9688527 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 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 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 25 25 26 26 27 18 10 24 44 6 8 10 11 31 7 10 28 12 29 30 9 13 11 14 15 16 17 20 21 18 32 19 33 22 34 23 35 19 36 25 37 26 38 24 39 24 40 27 41 27 42 43 1.7208 1.2322 1.3609 0.9727 1.4515 1.2889 1.3802 1.41 1.0171 1.5255 1.5188 1.0984 1.5045 1.0985 1.0988 1.4931 1.4914 1.4036 1.4046 1.4032 1.3881 1.3883 1.3892 1.389 1.3943 1.0883 1.3948 1.088 1.3949 1.0864 1.3948 1.0863 1.3906 1.087 1.395 1.0858 1.3949 1.0862 1.395 1.0867 1.3948 1.0866 1.3947 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 6 10 10 11 4 4 4 7 7 10 6 6 6 12 12 29 4 4 9 8 8 11 2 2 5 5 5 9 7 7 16 8 8 20 9 9 18 11 11 19 12 12 22 12 12 23 1 1 14 15 15 18 13 13 25 13 13 26 16 16 24 17 17 24 3 3 22 20 20 27 21 21 27 25 25 26 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 44 8 11 31 31 7 10 28 10 28 28 12 29 30 29 30 30 9 13 13 11 14 14 5 6 6 9 15 15 16 17 17 20 21 21 18 32 32 19 33 33 22 34 34 23 35 35 14 19 19 18 36 36 25 37 37 26 38 38 24 39 39 24 40 40 22 23 23 27 41 41 27 42 42 26 43 43 108.9096 119.4698 127.2434 116.1879 116.4053 107.5861 107.3944 112.2393 111.6161 109.0808 108.9443 111.6812 110.5659 111.3132 107.9771 109.9025 105.1497 124.7738 116.5035 118.7039 121.9801 118.1737 119.6139 121.6419 122.2366 116.0023 124.4269 116.4492 119.1121 119.5203 119.5223 120.9573 119.5769 119.5913 120.8319 120.4825 120.4899 119.0276 120.7422 120.5333 118.6921 119.5234 121.0804 119.3961 119.5242 121.1273 119.3482 120.0708 119.9961 119.9237 119.9401 119.1734 120.883 119.582 122.5848 117.7813 119.5807 121.7689 118.6477 119.999 119.2817 120.7193 119.9983 119.6605 120.3411 119.9779 120.0243 119.9978 120.0015 120.0189 119.977 120.0043 120.0175 119.9781 119.9996 120.0005 119.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 44 44 8 8 8 6 6 11 11 31 31 10 10 31 31 4 4 4 10 10 10 28 28 28 4 4 7 7 28 28 6 6 29 29 30 30 4 4 13 13 4 4 9 9 8 8 14 14 8 8 11 11 5 5 9 9 7 7 17 17 7 7 16 16 8 8 21 21 8 8 20 20 9 9 32 32 11 11 33 33 12 12 34 34 12 12 35 35 1 1 14 14 13 13 37 37 13 13 38 38 16 16 39 39 17 17 40 40 20 20 41 41 21 21 42 42 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 6 6 6 8 8 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 19 19 19 19 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 22 23 7 10 28 9 13 2 6 2 6 9 15 9 15 12 29 30 12 29 30 12 29 30 2 5 2 5 2 5 16 17 16 17 16 17 11 14 11 14 20 21 20 21 5 15 5 15 18 32 18 32 19 33 19 33 22 34 22 34 23 35 23 35 25 37 25 37 26 38 26 38 1 19 1 19 18 36 18 36 24 39 24 39 24 40 24 40 15 36 15 36 27 41 27 41 27 42 27 42 3 23 3 23 3 22 3 22 26 43 26 43 25 43 25 43 0.0127 179.9913 167.2746 -72.4432 47.2689 1.9734 -179.6295 173.3961 -10.4876 -11.4497 164.6667 -25.7336 155.5314 159.1212 -19.6137 -81.3123 158.4289 41.9411 161.1121 40.8532 -75.6345 40.6761 -79.5827 163.9295 -109.2848 74.6241 8.4062 -167.6848 128.9221 -47.169 -90.0012 90.0009 31.7635 -148.2344 145.9485 -34.0494 43.982 -141.5804 -134.3825 40.0552 -148.5141 31.4738 29.9847 -150.0274 -9.4412 169.2624 176.1992 -5.0972 -171.8201 8.0873 2.7533 -177.3394 -177.0925 0.8091 4.1018 -177.9966 -179.9873 0.1654 0.0106 -179.8367 179.9907 0.1988 -0.0072 -179.7991 179.9914 2.6726 0.0036 -177.3152 -179.9912 0.6127 -0.0034 -179.3995 179.585 0.7015 -0.3237 -179.2072 -0.6745 178.6412 -178.614 0.7016 -0.0135 -179.9611 179.8364 -0.1112 0.0066 -179.9618 179.8023 -0.1662 179.369 0.0653 -1.7466 178.9496 -0.0068 -179.4158 177.4398 -1.9692 0.0064 -179.8894 179.4213 -0.4745 179.9917 0.0131 -0.0615 179.9599 -179.9883 -0.0097 -0.0201 179.9586 0.0098 -179.8945 179.419 -0.4853 -0.0096 179.8947 179.8862 -0.2095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102995 LenC2= 16922 LenP2D= 52561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.68D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00691 0.00949 0.00995 0.01195 0.01571 0.01602 0.01764 0.01799 0.01814 0.01931 0.01991 0.02069 0.02093 0.02102 0.02140 0.02156 0.02156 0.02157 0.02157 0.02158 0.02161 0.02164 0.02166 0.02172 0.02176 0.02181 0.02187 0.02193 0.02200 0.02207 0.02208 0.02210 0.02240 0.02252 0.02800 0.03049 0.04260 0.05181 0.05360 0.05612 0.08813 0.09120 0.12801 0.14311 0.15680 0.15965 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16003 0.16005 0.16030 0.16088 0.16110 0.16389 0.18536 0.20553 0.21878 0.21989 0.22003 0.22041 0.22081 0.22542 0.22990 0.23356 0.23743 0.24184 0.24518 0.24648 0.24908 0.24994 0.25008 0.25074 0.25581 0.27568 0.28824 0.30103 0.30817 0.32411 0.33082 0.33768 0.33832 0.34006 0.34522 0.35045 0.35070 0.35089 0.35167 0.35214 0.35233 0.35244 0.35264 0.35268 0.35275 0.35307 0.35475 0.35783 0.40640 0.41648 0.42070 0.42317 0.42342 0.42940 0.43121 0.44696 0.44835 0.45768 0.46081 0.46239 0.46477 0.46528 0.46624 0.46806 0.47096 0.47300 0.47469 0.47619 0.50202 0.52744 0.53131 0.67787 0.90407 RFO step: Lambda=-5.63551022D-07. 1 2 3 0.00173194 0.00000184 0.00000000 0.00000104 0.00000086 0.00000086 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.44321 2.37845 2.66218 1.86935 2.80446 2.49194 2.65824 2.68285 1.93786 2.92238 2.91610 2.10683 2.87229 2.08877 2.08511 2.83223 2.83195 2.70675 2.69021 2.68709 2.67754 2.68410 2.68582 2.68598 2.64735 2.06611 2.65579 2.07112 2.67039 2.07348 2.66275 2.07008 2.66650 2.06627 2.66846 2.06987 2.66271 2.06760 2.67401 2.07525 2.67137 2.06769 2.67154 2.07022 2.67584 2.07032 2.07063 1.93225 2.08700 2.23133 1.98564 2.05060 1.92058 1.89180 1.93166 1.93538 1.91410 1.86975 1.96030 1.88596 1.87710 1.93086 1.93919 1.86677 2.17228 2.03829 2.07258 2.13002 2.08625 2.06644 2.10495 2.18362 1.99456 2.13609 2.05533 2.09053 2.10979 2.11410 2.05919 2.12708 2.07937 2.07620 2.10217 2.08203 2.09895 2.11550 2.08245 2.08505 2.11924 2.08631 2.07758 2.11957 2.07580 2.08781 2.08397 2.07664 2.12256 2.06800 2.10832 2.10676 2.10227 2.09414 2.08653 2.10322 2.06497 2.11500 2.08381 2.09712 2.10222 2.08589 2.12243 2.07486 2.14481 2.03971 2.09865 2.09761 2.09006 2.09550 2.09819 2.09138 2.09362 2.08885 2.09687 2.09747 -0.00080 3.13476 2.87483 -1.28922 0.75644 0.05852 -3.07361 -3.05616 0.07476 -0.11028 3.02064 -0.73442 2.46069 2.60917 -0.47890 -1.14822 3.00035 0.99074 3.04206 0.90744 -1.10216 0.98062 -1.15400 3.11958 -1.96522 1.18760 0.14477 -2.98559 2.23297 -0.89739 -1.56057 1.56486 0.54839 -2.60936 2.61914 -0.53861 0.71403 -2.46133 -2.43721 0.67063 -2.59599 0.51006 0.55451 -2.62263 -0.02719 3.05984 -3.13539 -0.04836 -3.08526 0.04817 0.02380 -3.12595 3.12278 -0.03949 0.03326 -3.12901 3.12186 -0.03160 -0.00407 3.12565 -3.12504 0.01981 0.00085 -3.13749 3.10442 -0.01290 -0.00169 -3.11901 -3.11279 0.03137 -0.00569 3.13846 -3.13112 0.01726 0.01872 -3.11609 0.00750 3.13332 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-0.00008 -0.00054 -0.00025 -0.00031 0.00014 0.00008 0.00033 0.00025 0.00027 0.00019 -0.00029 0.00010 -0.00050 -0.00011 -0.00006 0.00008 -0.00020 -0.00006 -0.00007 -0.00003 0.00043 0.00047 0.00017 -0.00022 0.00025 -0.00014 -0.00008 -0.00010 0.00037 0.00035 -0.00004 -0.00007 0.00003 0.00000 -0.00015 -0.00028 -0.00029 -0.00042 0.00022 0.00034 0.00018 0.00030 0.00018 0.00000 0.00021 0.00003 -0.00012 0.00006 -0.00009 0.00009 3.44272 2.37857 2.66211 1.86943 2.80390 2.49183 2.65803 2.68312 1.93790 2.92227 2.91669 2.10700 2.87237 2.08874 2.08514 2.83247 2.83191 2.70685 2.69010 2.68702 2.67766 2.68409 2.68589 2.68601 2.64750 2.06617 2.65587 2.07112 2.67039 2.07353 2.66285 2.07014 2.66655 2.06633 2.66846 2.06994 2.66277 2.06765 2.67415 2.07531 2.67142 2.06770 2.67164 2.07025 2.67588 2.07035 2.07066 1.93259 2.08745 2.23152 1.98581 2.05030 1.92070 1.89213 1.93164 1.93523 1.91424 1.86933 1.96030 1.88600 1.87706 1.93106 1.93887 1.86689 2.17235 2.03855 2.07227 2.13023 2.08608 2.06639 2.10505 2.18357 1.99452 2.13621 2.05519 2.09052 2.11004 2.11404 2.05900 2.12701 2.07939 2.07626 2.10241 2.08198 2.09877 2.11549 2.08258 2.08493 2.11933 2.08637 2.07744 2.11971 2.07581 2.08766 2.08403 2.07689 2.12225 2.06816 2.10818 2.10674 2.10225 2.09399 2.08670 2.10317 2.06495 2.11506 2.08390 2.09713 2.10212 2.08593 2.12231 2.07493 2.14493 2.03975 2.09849 2.09759 2.09005 2.09554 2.09818 2.09132 2.09369 2.08889 2.09683 2.09747 -0.00101 3.13467 2.87458 -1.28938 0.75596 0.05984 -3.07583 -3.05697 0.07505 -0.11070 3.02132 -0.73466 2.46100 2.60848 -0.47905 -1.14657 3.00173 0.99198 3.04333 0.90844 -1.10131 0.98241 -1.15248 3.12096 -1.96472 1.18694 0.14553 -2.98599 2.23355 -0.89797 -1.55990 1.56533 0.54925 -2.60871 2.62009 -0.53787 0.71218 -2.46337 -2.43544 0.67220 -2.59569 0.51076 0.55147 -2.62527 -0.02619 3.06028 -3.13420 -0.04773 -3.08577 0.04772 0.02312 -3.12658 3.12211 -0.03995 0.03311 -3.12895 3.12198 -0.03134 -0.00375 3.12612 -3.12509 0.01926 0.00059 -3.13823 3.10473 -0.01304 -0.00177 -3.11955 -3.11303 0.03106 -0.00556 3.13854 -3.13079 0.01751 0.01898 -3.11591 0.00721 3.13343 -3.11388 0.01233 0.00266 3.13542 -3.12726 0.00549 0.00359 -3.13276 -3.14078 0.00606 3.11545 -0.01078 -0.03282 3.12414 0.00741 -3.12991 3.12528 -0.01203 0.00727 -3.13073 -3.13690 0.00829 3.13713 0.00164 0.00440 -3.13109 -3.14056 -0.00471 -0.00407 3.13178 -0.00572 3.13507 3.13159 -0.01081 -0.00160 3.14080 3.13639 -0.00439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000032 0.006652 0.001732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.746399e-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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 25 25 26 26 27 18 10 24 44 6 8 10 11 31 7 10 28 12 29 30 9 13 11 14 15 16 17 20 21 18 32 19 33 22 34 23 35 19 36 25 37 26 38 24 39 24 40 27 41 27 42 43 1.8221 1.2586 1.4088 0.9892 1.4841 1.3187 1.4067 1.4197 1.0255 1.5465 1.5431 1.1149 1.5199 1.1053 1.1034 1.4987 1.4986 1.4324 1.4236 1.4219 1.4169 1.4204 1.4213 1.4214 1.4009 1.0933 1.4054 1.096 1.4131 1.0972 1.4091 1.0954 1.411 1.0934 1.4121 1.0953 1.409 1.0941 1.415 1.0982 1.4136 1.0942 1.4137 1.0955 1.416 1.0956 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 24 6 10 10 11 4 4 4 7 7 10 6 6 6 12 12 29 4 4 9 8 8 11 2 2 5 5 5 9 7 7 16 8 8 20 9 9 18 11 11 19 12 12 22 12 12 23 1 1 14 15 15 18 13 13 25 13 13 26 16 16 24 17 17 24 3 3 22 20 20 27 21 21 27 25 25 26 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 44 8 11 31 31 7 10 28 10 28 28 12 29 30 29 30 30 9 13 13 11 14 14 5 6 6 9 15 15 16 17 17 20 21 21 18 32 32 19 33 33 22 34 34 23 35 35 14 19 19 18 36 36 25 37 37 26 38 38 24 39 39 24 40 40 22 23 23 27 41 41 27 42 42 26 43 43 110.7098 119.576 127.8458 113.7689 117.4906 110.0412 108.3923 110.676 110.8892 109.6701 107.1285 112.3168 108.0573 107.55 110.6303 111.1071 106.9578 124.4624 116.7852 118.7502 122.0412 119.533 118.3984 120.6048 125.112 114.2801 122.3889 117.7618 119.7786 120.8819 121.1292 117.9827 121.8728 119.1392 118.9573 120.4457 119.2917 120.261 121.2093 119.3158 119.4644 121.4235 119.5366 119.0365 121.4425 118.9344 119.6228 119.4028 118.9825 121.6136 118.4878 120.7976 120.7084 120.4513 119.9851 119.5491 120.5055 118.314 121.1804 119.3938 120.1558 120.4484 119.5128 121.606 118.8805 122.8884 116.8667 120.244 120.1842 119.7517 120.0636 120.2173 119.827 119.9554 119.6822 120.1418 120.176 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 44 44 8 8 8 6 6 11 11 31 31 10 10 31 31 4 4 4 10 10 10 28 28 28 4 4 7 7 28 28 6 6 29 29 30 30 4 4 13 13 4 4 9 9 8 8 14 14 8 8 11 11 5 5 9 9 7 7 17 17 7 7 16 16 8 8 21 21 8 8 20 20 9 9 32 32 11 11 33 33 12 12 34 34 12 12 35 35 1 1 14 14 13 13 37 37 13 13 38 38 16 16 39 39 17 17 40 40 20 20 41 41 21 21 42 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 24 24 6 6 6 8 8 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 19 19 19 19 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 22 23 7 10 28 9 13 2 6 2 6 9 15 9 15 12 29 30 12 29 30 12 29 30 2 5 2 5 2 5 16 17 16 17 16 17 11 14 11 14 20 21 20 21 5 15 5 15 18 32 18 32 19 33 19 33 22 34 22 34 23 35 23 35 25 37 25 37 26 38 26 38 1 19 1 19 18 36 18 36 24 39 24 39 24 40 24 40 15 36 15 36 27 41 27 41 27 42 27 42 3 23 3 23 3 22 3 22 26 43 26 43 25 43 25 -0.0458 179.6087 164.7157 -73.8669 43.3411 3.3527 -176.1048 -175.1051 4.2834 -6.3188 173.0697 -42.0794 140.9873 149.4942 -27.4391 -65.7884 171.9072 56.7653 174.2972 51.9927 -63.1492 56.1853 -66.1192 178.7389 -112.599 68.0444 8.295 -171.0616 127.9399 -51.4167 -89.4141 89.6601 31.4203 -149.5055 150.0658 -30.86 40.9108 -141.0235 -139.6416 38.4241 -148.7391 29.224 31.771 -150.2658 -1.5576 175.3157 -179.6444 -2.771 -176.7722 2.7601 1.3639 -179.1039 178.922 -2.2626 1.9056 -179.279 178.8696 -1.8105 -0.2331 179.0868 -179.0516 1.1349 0.0487 -179.7648 177.8699 -0.7391 -0.0968 -178.7059 -178.3495 1.7976 -0.3263 179.8208 -179.3999 0.9887 1.0724 -178.539 0.4298 179.5263 -178.3838 0.7126 0.1558 179.6417 -179.1674 0.3185 0.2099 -179.4921 -179.9779 0.3201 178.4923 -0.6049 -1.8947 179.008 0.4289 -179.3244 179.044 -0.7093 0.4186 -179.3735 -179.7328 0.4752 179.7532 0.11 0.2689 -179.3743 -179.9536 -0.2894 -0.2434 179.4207 -0.3377 179.6263 179.4149 -0.6211 -0.0845 179.9515 179.7073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 359.7005999999997 AuxInfo=1/0/N:27,25,26,20,21,16,17,19,22,23,15,7,14,12,13,18,24,9,11,6,8,10,1,4,5,3,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.2,27.1/rA:44ClO1ON2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s8;s2s5s6;s5s9;s7;s8;s9;s11;s12;s12;s1s14;s15s18;s13;s13;s16;s17;s3s22s23;s20;s21;s25s26;s6;s7;s7;s5;s14;s15;s16;s17;s19;s20;s21;s22;s23;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.079052 0.000000 9.896106 8.340307 0.000000 6.308112 3.281827 6.603196 0.000000 5.932738 2.282018 8.637984 3.014769 0.000000 6.648713 2.412771 6.365427 1.451511 2.459657 0.000000 8.051715 2.769483 5.641819 2.402533 3.768566 1.525524 0.000000 5.179886 4.035180 7.281944 1.288880 2.999993 2.368302 3.611389 0.000000 4.012908 4.277082 7.887556 2.466934 2.489159 2.855116 4.339195 1.493112 0.000000 6.891367 1.232152 7.802093 2.394112 1.380234 1.518811 2.518154 2.971256 3.080634 0.000000 4.526866 3.604651 8.566376 3.091089 1.409963 2.918324 4.423139 2.533674 1.403629 2.499717 0.000000 8.211583 4.236723 4.137315 3.103978 4.907844 2.507312 1.504505 4.180751 4.916483 3.828578 5.262133 0.000000 5.414284 5.239006 7.862141 2.366665 4.303902 3.724574 4.738591 1.491403 2.567623 4.305318 3.745199 5.169476 0.000000 2.703664 5.662889 8.199767 3.614970 3.749377 4.094722 5.513324 2.486483 1.404582 4.454194 2.427238 5.830433 3.002742 0.000000 3.996183 4.654885 9.526241 4.475497 2.391529 4.217178 5.685572 3.799424 2.419841 3.679267 1.403203 6.455959 4.846597 2.782527 0.000000 8.462930 4.903875 3.658363 4.201275 5.453141 3.323010 2.499661 5.130229 5.559055 4.504499 5.761994 1.388078 6.239976 6.344389 6.766770 0.000000 8.456727 5.206891 3.658570 3.323088 5.773932 3.323192 2.499874 4.310962 5.311465 4.743495 5.956618 1.388297 4.929845 6.076201 7.210286 2.415924 0.000000 1.720839 6.370752 9.163951 4.846348 4.212718 5.084929 6.547223 3.773805 2.429767 5.196602 2.806142 6.899456 4.317866 1.394286 2.411496 7.234200 7.286365 0.000000 2.699611 5.950498 9.795770 5.194296 3.685631 5.139624 6.626396 4.284609 2.800549 4.886476 2.432127 7.180678 5.082539 2.410880 1.394766 7.434168 7.792921 1.390629 0.000000 5.018228 6.010587 9.157097 3.569541 4.760535 4.813100 5.970565 2.489848 2.968206 5.088685 4.022468 6.501946 1.389172 3.053361 4.839588 7.523048 6.316052 4.106808 4.881180 0.000000 6.452523 5.910887 7.332449 2.826503 5.389494 4.252520 4.880841 2.489923 3.780546 5.099856 4.977214 5.057736 1.389048 4.149824 6.147156 6.228178 4.458829 5.511385 6.373090 2.416030 0.000000 8.943634 6.287400 2.386511 5.213974 6.697402 4.546050 3.781459 6.032163 6.466205 5.827061 6.832931 2.404305 6.989303 7.038603 7.772794 1.394879 2.789680 7.917127 8.265468 8.288335 6.809908 0.000000 8.937706 6.526499 2.386927 4.536215 6.961071 4.546172 3.781618 5.352700 6.254576 6.013717 6.997802 2.404479 5.849384 6.797798 8.161799 2.789790 1.394850 7.964770 8.589536 7.210502 5.240669 2.416042 0.000000 9.171552 6.986097 1.360942 5.352417 7.363084 5.047691 4.280877 6.127990 6.776376 6.472400 7.387338 2.776373 6.818223 7.247071 8.415973 2.416094 2.415919 8.260234 8.807585 8.148162 6.380502 1.394999 1.394837 0.000000 5.783216 7.246281 9.900163 4.729324 6.124500 6.069181 7.098669 3.770878 4.339481 6.396373 5.406911 7.540750 2.406046 4.232450 6.150551 8.622026 7.154197 5.188785 6.062711 1.394970 2.789815 9.289538 7.945874 8.982897 0.000000 7.063750 7.163739 8.241752 4.196856 6.625123 5.634930 6.210143 3.770849 4.930762 6.405196 6.150272 6.337855 2.405880 5.080416 7.224513 7.518865 5.583151 6.358585 7.317455 2.789702 1.394921 7.998386 6.213763 7.416961 2.415897 0.000000 6.767754 7.752636 9.489538 4.980177 6.937088 6.413087 7.200678 4.269568 5.155748 6.962651 6.329033 7.470571 2.778165 5.114413 7.225944 8.620202 6.842686 6.221414 7.184381 2.415982 2.416109 9.161590 7.513145 8.660400 1.394744 1.394900 0.000000 6.051068 3.152809 6.005258 2.126044 2.649289 1.098358 2.151536 2.645941 2.685721 2.143905 2.754874 2.605077 4.073874 3.704481 3.861654 3.014733 3.515489 4.562963 4.635891 5.106819 4.673707 4.128228 4.506919 4.759621 6.402709 6.062839 6.806869 0.000000 8.651984 2.529724 6.071315 3.337895 3.914854 2.170549 1.098500 4.480536 4.992963 2.638196 4.790540 2.119057 5.703671 6.206932 5.930471 2.606307 3.329635 7.097966 6.985737 6.864796 5.941368 3.973584 4.481452 4.736594 8.044651 7.272589 8.221819 2.627585 0.000000 8.673566 2.906518 6.103928 2.537945 4.230998 2.180135 1.098765 3.823467 4.811648 2.914887 4.968217 2.143902 4.703447 6.033204 6.306008 3.340750 2.650606 7.158165 7.278449 5.935230 4.671627 4.500559 4.014989 4.768138 6.941541 5.897634 6.925466 3.063278 1.744954 0.000000 6.412856 2.486898 9.524112 3.981457 1.017051 3.365118 4.526488 3.955818 3.345810 2.044126 2.073124 5.743629 5.173645 4.491658 2.537429 6.209064 6.686222 4.721031 3.926418 5.474555 6.300032 7.489701 7.889776 8.242801 6.805042 7.485105 7.702936 3.550328 4.483130 4.945264 0.000000 2.836050 6.364221 7.898716 3.831328 4.648872 4.549934 5.832499 2.693052 2.169873 5.161257 3.417488 5.946168 2.767105 1.088276 3.870705 6.514336 5.950384 2.144976 3.390490 2.843368 3.675094 7.045116 6.527108 7.050914 3.795161 4.452416 4.502552 4.190536 6.650008 6.284038 5.462393 0.000000 4.841018 4.693070 10.211065 5.208444 2.604403 4.748248 6.123179 4.689846 3.412153 3.930260 2.168890 7.005260 5.787607 3.870350 1.088036 7.232120 7.892231 3.388365 2.141578 5.767207 7.086110 8.306319 8.886981 9.073698 7.068070 8.179735 8.171904 4.437189 6.186980 6.748784 2.322088 4.958416 0.000000 8.522500 4.597530 4.531310 4.560205 5.171380 3.400915 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4.637186 3.656242 8.747119 3.112898 1.419704 2.927723 4.446940 2.564311 1.432351 2.538672 0.000000 8.308342 4.366003 4.253885 3.039974 5.009815 2.546939 1.519948 4.150949 4.957395 3.903767 5.325261 0.000000 5.557839 5.441134 7.439498 2.401218 4.313212 3.786144 4.849493 1.498605 2.579286 4.430643 3.809046 5.065979 0.000000 2.790850 5.778936 8.240507 3.673287 3.774158 4.150392 5.585617 2.525134 1.423597 4.541995 2.453128 5.880856 3.040477 0.000000 4.097464 4.667326 9.753141 4.508996 2.432723 4.203197 5.665361 3.856059 2.469138 3.696313 1.421947 6.506216 4.956418 2.816322 0.000000 8.379936 5.210401 3.753074 4.106712 5.687414 3.394672 2.555110 5.023273 5.541289 4.707756 5.849134 1.416893 6.010356 6.265376 6.828910 0.000000 8.736220 5.263401 3.700908 3.276850 5.843597 3.402681 2.561215 4.323648 5.429733 4.789092 6.070470 1.420362 4.832740 6.260725 7.343433 2.431782 0.000000 1.822068 6.432717 9.273948 4.887818 4.233699 5.096932 6.560389 3.814936 2.451601 5.244798 2.815334 6.932924 4.390894 1.400917 2.420307 7.151693 7.470690 0.000000 2.793302 5.989476 10.008198 5.251900 3.734558 5.148255 6.624380 4.359034 2.862130 4.928520 2.463334 7.237072 5.207153 2.454795 1.405382 7.436263 7.976600 1.411049 0.000000 5.226830 6.283590 8.747568 3.654628 4.848139 4.940438 6.137827 2.552489 3.050818 5.292194 4.180478 6.459500 1.421277 3.144337 5.070358 7.369319 6.251518 4.269243 5.121622 0.000000 6.622991 6.107748 6.665467 2.851706 5.404114 4.299258 4.971414 2.518028 3.818143 5.212217 5.050570 4.866125 1.421357 4.224258 6.262673 5.869852 4.244816 5.611864 6.512374 2.448759 0.000000 8.860608 6.595934 2.480285 5.087958 6.946933 4.636185 3.861104 5.880465 6.444605 6.039181 6.944214 2.468242 6.650340 6.954703 7.881008 1.413109 2.820491 7.856130 8.311986 8.008645 6.296693 0.000000 9.203266 6.634980 2.404770 4.438308 7.074750 4.640289 3.862152 5.290066 6.348345 6.100932 7.132592 2.467976 5.599760 6.951749 8.334182 2.820631 1.409065 8.151287 8.803239 6.985369 4.804483 2.452691 0.000000 9.257897 7.203828 1.408767 5.219559 7.553983 5.143455 4.366252 5.990887 6.802650 6.629739 7.516980 2.846427 6.462356 7.269920 8.572226 2.441721 2.438501 8.326088 8.952728 7.828754 5.820352 1.415025 1.413627 0.000000 6.051672 7.532531 9.306873 4.813056 6.224302 6.195830 7.263126 3.843483 4.442835 6.606185 5.587465 7.453670 2.459331 4.360760 6.422500 8.397980 7.021748 5.407147 6.357966 1.412089 2.825216 8.899646 7.604015 8.528897 0.000000 7.284227 7.387326 7.381138 4.235036 6.665213 5.696469 6.308088 3.818353 4.997068 6.541939 6.262107 6.123480 2.457425 5.187811 7.396210 7.115983 5.314101 6.513392 7.518354 2.824903 1.409043 7.393622 5.665332 6.730044 2.446670 0.000000 7.035546 8.023419 8.697252 5.050574 7.019402 6.517432 7.341033 4.341138 5.254610 7.149416 6.491775 7.315225 2.843209 5.249314 7.469909 8.292279 6.628987 6.431268 7.457190 2.449491 2.449229 8.633051 7.037211 8.049629 1.413720 1.415993 0.000000 6.063851 3.206286 6.338987 2.147968 2.660330 1.114884 2.189791 2.656488 2.672725 2.153510 2.695216 2.771416 4.083286 3.690788 3.754937 3.162821 3.781585 4.487891 4.546539 5.177161 4.688450 4.335779 4.808710 5.032651 6.479043 6.092679 6.870279 0.000000 8.593875 2.713869 6.264446 3.420227 3.979534 2.161704 1.105328 4.550933 4.994818 2.695775 4.754310 2.171606 5.812486 6.173520 5.810922 2.711781 3.421239 6.980064 6.853083 7.042518 6.040828 4.103122 4.603633 4.871242 8.232449 7.393277 8.390156 2.537814 0.000000 8.837093 2.767923 6.251516 2.672853 4.122322 2.153616 1.103392 3.977864 4.889427 2.777973 4.935610 2.176145 4.934305 6.156935 6.235855 3.420727 2.723971 7.206288 7.268184 6.190620 4.941430 4.610007 4.111363 4.878859 7.219542 6.183364 7.222080 3.082175 1.775011 0.000000 6.560658 2.467536 9.846799 3.949805 1.025474 3.391908 4.577286 3.927735 3.356151 2.047717 2.100291 5.879138 5.154159 4.521535 2.628524 6.540118 6.751937 4.766151 4.013759 5.524348 6.286810 7.843408 8.020360 8.499674 6.865511 7.491918 7.747092 3.595318 4.588945 4.788592 0.000000 2.918244 6.502115 7.861286 3.897721 4.668823 4.628561 5.937905 2.720495 2.178313 5.262150 3.444949 5.999941 2.757735 1.093340 3.909609 6.389142 6.156709 2.168342 3.442248 2.831827 3.725142 6.890314 6.675504 7.020684 3.827346 4.521541 4.569042 4.218724 6.649633 6.476333 5.478335 0.000000 4.958781 4.638855 10.480874 5.220338 2.637411 4.698546 6.054500 4.738544 3.458804 3.899768 2.179271 7.038165 5.901544 3.912266 1.095990 7.325901 7.990960 3.415547 2.166004 6.016313 7.199167 8.461790 9.047670 9.255439 7.365423 8.356165 8.433759 4.302624 6.022739 6.594653 2.435225 5.005568 0.000000 8.316950 5.000163 4.643479 4.494162 5.471701 3.469568 2.760434 5.351590 5.610195 4.554055 5.677476 2.178155 6.517613 6.344360 6.502674 1.097239 3.430137 7.053115 7.156543 7.810444 6.584050 2.169321 3.917760 3.431619 8.946618 7.895695 8.988318 3.050728 2.511332 3.746150 6.235781 6.624906 6.872645 0.000000 8.932520 5.084370 4.573816 3.024833 5.741170 3.466816 2.757540 4.101837 5.394894 4.687014 6.060868 2.173235 4.421990 6.320099 7.419563 3.423869 1.095439 7.604476 8.112496 5.801642 3.731178 3.915929 2.170567 3.430636 6.481163 4.720554 6.031262 4.104529 3.741072 2.516428 6.610188 6.204767 8.071363 4.335284 0.000000 2.926296 6.827520 10.897658 6.331545 4.610017 6.147488 7.591269 5.452045 3.955515 5.841936 3.456385 8.209314 6.262930 3.443875 2.178132 8.313065 9.002717 2.182301 1.093425 6.079721 7.571967 9.166716 9.802215 9.873506 7.250173 8.534848 8.398995 5.497072 7.732860 8.262577 4.725453 4.342199 2.504394 7.949030 9.176148 0.000000 4.669479 6.157658 9.463973 3.988560 4.439574 5.063608 6.418949 2.778988 2.756011 5.156238 3.660533 6.910575 2.185367 2.771525 4.340587 7.757371 6.903600 3.641921 4.346637 1.095326 3.444534 8.502712 7.725395 8.482823 2.172395 3.920090 3.438280 5.214872 7.210863 6.532083 4.988465 2.757938 5.246268 8.058853 6.511628 5.241878 0.000000 7.126143 5.815354 5.692958 2.546098 5.436311 3.859207 4.241403 2.692545 4.087081 4.985137 5.230490 3.938940 2.166240 4.640026 6.515523 4.965017 3.185358 6.038203 6.871102 3.432006 1.094129 5.342286 3.730929 4.805998 3.919173 2.186064 3.448230 4.282769 5.335465 4.223273 6.370250 4.214830 7.406648 5.766892 2.702451 7.948456 4.338369 0.000000 9.152033 7.342642 2.746690 6.008343 7.618803 5.445037 4.736501 6.715624 7.110735 6.783812 7.547604 3.459559 7.530548 7.503384 8.343735 2.182205 3.918638 8.269493 8.692615 8.846796 7.240834 1.098177 3.449828 2.187065 9.758869 8.326685 9.530631 4.985176 4.805448 5.559353 8.485414 7.455277 8.883862 2.497371 5.014069 9.462423 9.287450 6.328429 0.000000 9.737701 7.421378 2.595978 5.026673 7.839423 5.464146 4.750326 5.792323 6.966597 6.896375 7.865461 3.465873 5.833512 7.506613 9.102485 3.914619 2.190590 8.768904 9.520787 7.157819 4.812508 3.435491 1.094175 2.165566 7.582288 5.423420 6.828180 5.712253 5.562698 4.831517 8.789556 7.106479 9.866797 5.011650 2.524046 10.540196 8.005837 3.768704 4.342376 0.000000 6.177767 8.275330 10.360048 5.767186 6.832032 7.096786 8.238712 4.724414 5.101363 7.366199 6.139862 8.496841 3.449269 4.876589 6.804693 9.423899 8.106896 5.716494 6.629351 2.174738 3.920691 9.943030 8.694895 9.599027 1.095514 3.440983 2.179560 7.348985 9.173088 8.191349 7.369253 4.390269 7.709836 9.927820 7.560821 7.417210 2.495939 5.014608 10.778233 8.667111 0.000000 8.201989 8.046376 7.082903 4.899561 7.539199 6.313377 6.701286 4.689922 5.943297 7.268960 7.206154 6.335204 3.448020 6.146337 8.379976 7.312480 5.321316 7.487345 8.516648 3.920448 2.172852 7.432040 5.466832 6.583121 3.439951 1.095565 2.180486 6.737668 7.804922 6.519864 8.388737 5.433077 9.335320 8.192455 4.708317 9.539940 5.015653 2.520479 8.372464 5.022002 4.347404 0.000000 7.808207 9.061172 9.368030 6.118441 8.087916 7.592161 8.361560 5.436811 6.324675 8.220214 7.557129 8.279988 3.938937 6.238553 8.494193 9.254579 7.496075 7.360453 8.420229 3.442500 3.441947 9.513632 7.799386 8.830361 2.180578 2.182992 1.095730 7.954803 9.424637 8.197625 8.788423 5.504116 9.457034 9.993068 6.868556 9.323093 4.342235 4.356429 10.405797 7.468949 2.512762 2.513819 0.000000 10.168653 9.035054 0.989216 7.062365 9.265690 6.943563 6.226639 7.687642 8.343172 8.427092 9.088606 4.724993 8.092190 8.580438 9.995455 3.941395 4.421158 9.507404 10.202811 9.384364 7.422891 2.540596 3.244638 1.987160 10.003320 8.187691 9.465618 6.645991 6.586768 6.815144 10.213462 8.239242 10.688913 4.659599 5.378101 11.030695 10.037868 6.479840 2.384572 3.567432 11.039368 7.943790 10.157921 0.000000 0.1950057 0.1147349 0.1016141 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= 295 296 296 296 296 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 20100 NPrTT= 102995 LenC2= 16902 LenP2D= 52283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.28D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 297 297 297 297 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1566.55509738858 -1566.53639955457 0.018697834010 -1566.81175831968 -0.275358765107 -1566.80096949968 0.010788820002 -1566.98154355077 -0.180574051091 -1566.99707778336 -0.015534232587 -1566.99980390389 -0.002726120528 -1567.00038335064 -0.000579446759 -1567.00043993702 -0.000056586376 -1567.00044550491 -0.000005567885 -1567.00047906291 -0.000033558001 -1567.00049195537 -0.000012892461 -1567.00048737405 0.000004581317 -1567.00049270277 -0.000005328716 -1567.00049286502 -0.000000162254 -1567.00049286849 -0.000000003466 -1567.00049286884 -0.000000000356 -1567.00049286875 0.000000000086 -1567.00049286882 -0.000000000070 -1567.00049287 19 1.562042219729e+03 -8.543073361170e+03 2.978201093655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 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. -9.80377887e-01 9.11358507e-01 9.49807488e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 8 8 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 -0.020172389 -0.009004040 0.039985263 0.009699308 0.015541655 -0.039096601 0.014721716 -0.025126989 0.017832129 0.013896007 -0.011396378 -0.009379907 -0.013088874 -0.006099387 0.007841951 0.008142878 -0.003558108 -0.005265746 0.013756890 0.009324560 -0.007213839 -0.016445493 -0.004749209 0.008629378 0.006628693 -0.019868663 -0.002907226 0.006339158 -0.002789254 0.015979345 0.003172859 0.015945142 -0.007512648 -0.019242519 0.007501120 -0.023877432 0.009791687 0.030166560 0.005958011 -0.002830865 -0.001331282 0.007063357 -0.004167759 0.006954149 0.006246390 0.006585321 0.006370173 0.009208403 0.004966812 -0.012464052 0.006570266 0.016837537 -0.001507197 -0.023178419 -0.006709109 0.015731352 -0.004625104 -0.020153386 -0.002725361 -0.001614579 0.013460583 -0.016056178 -0.000245463 -0.000101792 0.013491479 0.000380160 -0.000418640 -0.017841655 0.000597015 -0.009582822 0.007079438 -0.010853438 -0.011199397 -0.001440655 -0.000641418 0.007254481 -0.007184717 -0.000968519 -0.006785071 -0.012572753 0.000260158 -0.001752463 0.004435565 0.008625000 -0.002454329 0.006059510 -0.001779343 -0.007049872 -0.001781654 -0.001287959 -0.001848643 0.002851560 -0.006785499 0.000515002 -0.004378279 -0.001029593 0.000232873 0.004671032 -0.002984837 -0.001053919 0.005990682 -0.002791927 -0.003539544 -0.001710554 -0.004262462 -0.003782409 0.002411662 0.002999138 -0.000031746 0.007005649 0.001396147 0.004320986 0.006169286 -0.000457238 0.005381265 0.004566289 0.005558470 0.002977860 -0.004847366 0.003354755 -0.006410067 -0.000582790 -0.000058523 0.003803527 -0.005207250 0.000004582 -0.002894275 -0.006174935 0.000212401 0.009229939 0.008131844 0.010115402 0.039985263 0.010475714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1567.02648959756 -1567.02670896563 -0.000219368073 -1567.02670396634 0.000004999292 -1567.02671079412 -0.000006827780 -1567.02682563346 -0.000114839340 -1567.02683172450 -0.000006091042 -1567.02682619452 0.000005529982 -1567.02683305219 -0.000006857667 -1567.02683325719 -0.000000205001 -1567.02683325848 -0.000000001289 -1567.02683325871 -0.000000000229 -1567.02683325872 -0.000000000013 -1567.02683325879 -0.000000000069 -1567.02683326 13 1.560230357655e+03 -8.479864958130e+03 2.947705800208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -100.716135 -18.789644 -18.756799 -14.058437 -14.007679 -10.021552 -9.987180 -9.984602 -9.966428 -9.964491 -9.951624 -9.949958 -9.945365 -9.943233 -9.941335 -9.926131 -9.916785 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2.868149 2.895371 2.851574 2.836283 2.952651 2.943258 3.001303 2.989304 2.917545 2.879526 2.929672 2.908592 3.082452 3.023278 3.231462 2.705198 2.781626 2.727278 2.667635 2.913089 2.854903 2.734928 2.665341 2.751010 3.179217 2.735860 2.836388 2.770023 2.893090 2.932369 3.092789 3.001961 3.411783 3.075839 3.045079 4.062703 5.089303 5.068465 16.518452 16.522377 16.571372 34.867803 57.410679 57.407395 57.405265 57.406433 57.410633 57.407996 57.408197 57.405593 57.405602 57.407985 57.403919 57.404585 57.396267 57.401900 57.398504 57.398214 57.383643 57.390134 57.396616 57.383980 57.381384 57.383638 80.072437 80.067230 105.845611 105.844697 561.935273 1.560230357655D+03 PT5951.200S Sun May 7 17:39:42 2017 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 Cl O O 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 0.006587 -0.197692 -0.413416 -0.025024 -0.413451 -0.283154 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74384 1.22402 0.97469 1.01018 1.08945 0.92799 1.79872 1.80272 1.78601 0.22792 0.22731 0.22870 0.86884 0.92302 0.70928 0.89644 0.95817 0.64784 1.13253 0.85917 0.97602 0.85670 1.25116 1.07685 1.04651 0.41254 0.36436 0.24008 1.13231 0.85944 0.94860 0.89923 1.19787 1.16338 1.09165 0.42395 0.40460 0.31590 1.15985 0.83013 0.88542 0.81904 0.95658 1.01725 0.90936 0.11677 0.12325 0.23734 1.15916 0.83107 0.82307 0.75727 1.00026 1.11035 1.00751 0.18579 0.39285 0.16505 1.17434 0.81397 0.73301 0.61296 0.88537 0.80742 0.91798 0.06467 0.06493 0.18933 1.17423 0.81411 0.72061 0.72173 0.84688 0.93181 0.90863 0.09093 0.24931 0.15376 1.17442 0.81377 0.76753 0.41418 0.85801 0.91315 0.78952 0.07021 0.00706 0.19426 1.17432 0.81380 0.74700 0.46897 0.84002 0.88208 0.88976 0.15217 -0.10143 -0.09105 1.17460 0.81397 0.79283 0.26973 0.82694 0.77632 0.85782 0.13692 0.17448 0.06275 1.17436 0.81391 0.75831 0.37142 0.84314 0.91747 0.81381 0.12175 -0.11631 -0.00111 1.17437 0.81397 0.75133 0.40684 0.82467 0.90678 0.85590 0.07939 -0.24368 -0.07655 1.17436 0.81382 0.75126 0.47305 0.92159 0.89621 0.78335 -0.24412 -0.10858 0.23531 1.17436 0.81391 0.75106 0.56970 0.80591 0.92871 0.88526 0.13920 0.16640 0.09279 1.17435 0.81405 0.74859 0.56033 0.83558 0.90376 0.88585 0.17993 0.15900 0.14342 1.17440 0.81403 0.75136 0.55088 0.81536 0.93240 0.86103 0.18167 0.20925 0.11199 1.17441 0.81400 0.75475 0.55157 0.81277 0.91743 0.87539 0.18935 0.07593 0.20490 1.17447 0.81397 0.74504 0.67177 0.83859 0.93314 0.77087 0.15897 0.02359 0.01272 1.17439 0.81407 0.75490 0.53766 0.83240 0.89840 0.88230 0.19443 0.06489 0.05903 1.17439 0.81396 0.75249 0.56340 0.92137 0.93669 0.75176 0.10873 0.10968 0.23752 1.17440 0.81393 0.75509 0.56922 0.95457 0.91444 0.73583 0.20888 0.03115 0.21744 1.17433 0.81415 0.74366 0.53189 0.85067 0.89594 0.88726 0.24009 0.03502 0.21656 1.17434 0.81411 0.74859 0.53943 0.82887 0.93837 0.86237 0.17737 0.17542 0.09935 1.17448 0.81405 0.77544 0.32750 0.79822 0.90766 0.81729 0.11831 -0.04715 0.03721 1.17441 0.81414 0.75482 0.52480 0.93970 0.91243 0.75444 0.14214 -0.03012 0.24717 1.17441 0.81412 0.75469 0.53230 0.92317 0.93190 0.75091 0.01419 0.08805 0.24801 1.17444 0.81414 0.75706 0.53864 0.91513 0.93800 0.74319 -0.01167 0.12601 0.24124 0.50933 0.21146 0.51096 0.27074 0.50944 0.24723 0.48855 0.18516 0.50903 0.19290 0.51280 0.24003 0.51652 0.25297 0.51487 0.23734 0.51057 0.22607 0.51572 0.23218 0.51203 0.21419 0.51367 0.27037 0.51182 0.23883 0.51573 0.25392 0.51553 0.25378 0.51554 0.25245 0.48555 0.16304 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 Cl O O 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 -0.045142 -0.215929 -0.436928 -0.054992 -0.432371 -0.263972 -0.612003 -0.002091 0.224378 0.113634 0.303248 0.506973 0.303742 -0.327314 -0.404876 -0.402374 -0.370504 -0.143123 -0.212464 -0.369998 -0.374955 -0.389563 -0.358225 0.277005 -0.233916 -0.231756 -0.236165 0.279204 0.218300 0.243325 0.326294 0.298069 0.247176 0.230506 0.247789 0.263360 0.252091 0.273780 0.215962 0.249353 0.230356 0.230691 0.232010 0.351417 0.00000 -9.42076804e-01 7.51366061e-01 9.56389047e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3945 1.9098 2.4309 3.9103 -152.8241 -144.3865 -177.2046 0.8858 16.2541 6.4196 5.3143 13.7519 -19.0662 0.8858 16.2541 6.4196 69.0866 -39.2489 -14.7507 -47.9150 42.6218 14.4617 70.8136 -27.0415 -23.7924 40.1535 -8371.3125 -3921.0992 -2842.6131 623.9639 843.8625 300.4099 73.2106 595.5825 108.7837 -2010.5511 -1687.0780 -1330.7654 79.9879 104.2324 88.8240 0 -1567.0268333 5.588E-9 6.764E-5 3.9510437,10.2242141,-14.1752578,0.6585511,12.0845165,4.7728123 C01 [X(C22H17Cl1N2O2)] -0.9420768 0.7513661 0.956389 @ 0.000044145 -0.000000393 -0.000058368 0.000035032 0.000047904 -0.000160191 -0.000016215 -0.000038137 -0.000034644 0.000004336 0.000167042 0.000000786 0.000134609 -0.000032683 -0.000032361 0.000085250 -0.000347230 0.000007164 0.000039539 0.000101953 -0.000006844 0.000230738 -0.000146177 0.000136282 -0.000081758 -0.000056041 0.000014735 -0.000175231 0.000141052 0.000060508 -0.000054601 0.000070198 0.000029236 -0.000080266 0.000025565 -0.000142451 -0.000026674 0.000147977 -0.000047299 0.000007956 0.000046540 -0.000105869 0.000029035 0.000000174 -0.000029632 0.000054461 -0.000065609 0.000091377 0.000046041 0.000044638 0.000038101 -0.000095341 -0.000035629 0.000182021 0.000038814 0.000005351 -0.000037642 -0.000086315 -0.000096392 -0.000027881 0.000029462 -0.000089533 0.000005341 -0.000046223 0.000092108 -0.000050425 -0.000010197 -0.000057408 -0.000001696 0.000027303 -0.000017593 0.000034125 0.000004664 0.000041944 0.000009567 -0.000009118 -0.000006556 0.000004883 0.000023409 -0.000018730 -0.000007155 -0.000055338 0.000051324 0.000042721 -0.000041516 -0.000019436 0.000007744 -0.000020732 -0.000044148 0.000003988 -0.000033187 0.000004572 -0.000009739 -0.000019934 -0.000030084 -0.000001669 -0.000012376 0.000002019 0.000006004 -0.000004517 0.000026259 0.000008956 -0.000024687 -0.000019939 -0.000012193 -0.000023227 0.000002633 0.000000818 0.000007939 0.000053247 0.000025168 0.000019467 0.000034436 -0.000010122 0.000006387 -0.000006108 0.000021883 -0.000001254 0.000004641 -0.000002455 -0.000009914 0.000004604 -0.000005925 0.000020570 0.000000497 -0.000000685 -0.000002249 -0.000008353 -0.000001923 0.000041715 0.000019501 0.000055765 359.7005999999997 AuxInfo=1/0/N:27,25,26,20,21,16,17,19,22,23,15,7,14,12,13,18,24,9,11,6,8,10,1,4,5,3,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.2,27.1/rA:44ClO1ON2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s8;s2s5s6;s5s9;s7;s8;s9;s11;s12;s12;s1s14;s15s18;s13;s13;s16;s17;s3s22s23;s20;s21;s25s26;s6;s7;s7;s5;s14;s15;s16;s17;s19;s20;s21;s22;s23;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000039759 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H17ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.7005999999997 0 1 AuxInfo=1/0/N:27,25,26,20,21,16,17,19,22,23,15,7,14,12,13,18,24,9,11,6,8,10,1,4,5,3,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.2,27.1/rA:44ClO1ON2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s8;s2s5s6;s5s9;s7;s8;s9;s11;s12;s12;s1s14;s15s18;s13;s13;s16;s17;s3s22s23;s20;s21;s25s26;s6;s7;s7;s5;s14;s15;s16;s17;s19;s20;s21;s22;s23;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25799.inp" -scrdir="/scratch/" chk=000039759-Freq.chk nprocshared=4 mem=7GB #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 000039759 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 35 16 16 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 34.9688527 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 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 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000399 0.000082 0.042482 0.014088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.339294e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2404.9020206322 312 728 312 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.7005999999997 AuxInfo=1/0/N:27,25,26,20,21,16,17,19,22,23,15,7,14,12,13,18,24,9,11,6,8,10,1,4,5,3,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.2,27.1/rA:44ClO1ON2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s8;s2s5s6;s5s9;s7;s8;s9;s11;s12;s12;s1s14;s15s18;s13;s13;s16;s17;s3s22s23;s20;s21;s25s26;s6;s7;s7;s5;s14;s15;s16;s17;s19;s20;s21;s22;s23;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.240650 0.000000 10.009173 8.609874 0.000000 6.441340 3.411669 6.477484 0.000000 6.055430 2.316380 8.883819 2.997357 0.000000 6.751619 2.489905 6.505709 1.484053 2.478946 0.000000 8.146671 2.854349 5.773558 2.483331 3.812692 1.546457 0.000000 5.307970 4.187239 7.136285 1.318679 2.989012 2.423465 3.707028 0.000000 4.125934 4.389734 7.936143 2.494369 2.499150 2.900727 4.406688 1.498750 0.000000 7.038240 1.258620 8.010396 2.455366 1.406679 1.543133 2.544520 3.065961 3.163069 0.000000 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7.203828 1.408767 5.219559 7.553983 5.143454 4.366252 5.990887 6.802649 6.629738 7.516979 2.846427 6.462356 7.269920 8.572226 2.441721 2.438500 8.326088 8.952728 7.828754 5.820352 1.415025 1.413627 0.000000 6.051672 7.532531 9.306873 4.813056 6.224302 6.195830 7.263126 3.843483 4.442836 6.606185 5.587465 7.453671 2.459330 4.360760 6.422500 8.397981 7.021748 5.407148 6.357966 1.412089 2.825215 8.899646 7.604015 8.528897 0.000000 7.284227 7.387326 7.381138 4.235036 6.665212 5.696469 6.308088 3.818353 4.997069 6.541938 6.262106 6.123480 2.457425 5.187811 7.396210 7.115983 5.314101 6.513392 7.518355 2.824902 1.409043 7.393622 5.665331 6.730044 2.446670 0.000000 7.035546 8.023419 8.697252 5.050574 7.019402 6.517431 7.341033 4.341137 5.254610 7.149415 6.491774 7.315225 2.843209 5.249313 7.469908 8.292279 6.628987 6.431268 7.457190 2.449490 2.449229 8.633051 7.037210 8.049629 1.413719 1.415993 0.000000 6.063852 3.206286 6.338986 2.147968 2.660330 1.114883 2.189791 2.656489 2.672725 2.153510 2.695216 2.771416 4.083287 3.690789 3.754938 3.162821 3.781584 4.487892 4.546540 5.177161 4.688450 4.335778 4.808710 5.032650 6.479044 6.092679 6.870279 0.000000 8.593875 2.713870 6.264445 3.420227 3.979534 2.161704 1.105328 4.550933 4.994818 2.695775 4.754309 2.171605 5.812487 6.173520 5.810923 2.711781 3.421239 6.980064 6.853083 7.042518 6.040827 4.103121 4.603633 4.871241 8.232449 7.393277 8.390156 2.537814 0.000000 8.837092 2.767924 6.251515 2.672853 4.122322 2.153616 1.103391 3.977864 4.889427 2.777973 4.935609 2.176144 4.934305 6.156935 6.235855 3.420726 2.723971 7.206288 7.268184 6.190619 4.941430 4.610006 4.111363 4.878859 7.219542 6.183363 7.222080 3.082175 1.775011 0.000000 6.560658 2.467536 9.846799 3.949804 1.025473 3.391908 4.577286 3.927735 3.356151 2.047717 2.100291 5.879138 5.154159 4.521535 2.628524 6.540118 6.751937 4.766151 4.013759 5.524348 6.286810 7.843408 8.020360 8.499674 6.865511 7.491917 7.747091 3.595318 4.588946 4.788592 0.000000 2.918244 6.502115 7.861286 3.897721 4.668823 4.628560 5.937905 2.720495 2.178313 5.262150 3.444949 5.999942 2.757735 1.093339 3.909608 6.389142 6.156709 2.168341 3.442248 2.831828 3.725142 6.890314 6.675504 7.020684 3.827347 4.521541 4.569042 4.218724 6.649633 6.476332 5.478334 0.000000 4.958781 4.638854 10.480874 5.220338 2.637411 4.698546 6.054500 4.738545 3.458804 3.899768 2.179271 7.038165 5.901544 3.912267 1.095991 7.325901 7.990960 3.415547 2.166004 6.016314 7.199167 8.461790 9.047670 9.255439 7.365424 8.356165 8.433759 4.302624 6.022739 6.594653 2.435225 5.005568 0.000000 8.316950 5.000163 4.643479 4.494162 5.471701 3.469568 2.760434 5.351590 5.610194 4.554054 5.677475 2.178155 6.517614 6.344360 6.502675 1.097239 3.430137 7.053115 7.156542 7.810443 6.584049 2.169321 3.917761 3.431619 8.946618 7.895695 8.988317 3.050727 2.511332 3.746150 6.235781 6.624906 6.872644 0.000000 8.932519 5.084370 4.573816 3.024833 5.741170 3.466815 2.757540 4.101836 5.394894 4.687013 6.060868 2.173235 4.421990 6.320098 7.419563 3.423869 1.095439 7.604476 8.112495 5.801641 3.731178 3.915928 2.170567 3.430636 6.481163 4.720554 6.031261 4.104528 3.741072 2.516427 6.610188 6.204767 8.071363 4.335284 0.000000 2.926296 6.827520 10.897658 6.331545 4.610017 6.147488 7.591269 5.452046 3.955515 5.841937 3.456386 8.209315 6.262931 3.443875 2.178132 8.313066 9.002717 2.182301 1.093425 6.079721 7.571967 9.166716 9.802216 9.873506 7.250174 8.534849 8.398995 5.497072 7.732860 8.262577 4.725453 4.342199 2.504395 7.949030 9.176148 0.000000 4.669480 6.157658 9.463972 3.988560 4.439574 5.063608 6.418949 2.778988 2.756011 5.156238 3.660533 6.910575 2.185366 2.771525 4.340587 7.757372 6.903600 3.641921 4.346637 1.095326 3.444533 8.502712 7.725395 8.482822 2.172395 3.920090 3.438279 5.214872 7.210863 6.532083 4.988464 2.757938 5.246269 8.058853 6.511627 5.241878 0.000000 7.126143 5.815355 5.692958 2.546099 5.436312 3.859207 4.241403 2.692545 4.087081 4.985136 5.230490 3.938941 2.166240 4.640026 6.515523 4.965018 3.185359 6.038203 6.871102 3.432006 1.094129 5.342286 3.730929 4.805998 3.919172 2.186063 3.448229 4.282769 5.335466 4.223273 6.370250 4.214830 7.406648 5.766892 2.702451 7.948457 4.338368 0.000000 9.152032 7.342642 2.746690 6.008343 7.618803 5.445036 4.736501 6.715624 7.110735 6.783812 7.547603 3.459559 7.530548 7.503384 8.343735 2.182205 3.918637 8.269493 8.692615 8.846795 7.240834 1.098177 3.449828 2.187064 9.758869 8.326685 9.530631 4.985176 4.805447 5.559352 8.485414 7.455277 8.883862 2.497371 5.014069 9.462423 9.287450 6.328429 0.000000 9.737701 7.421379 2.595977 5.026674 7.839424 5.464145 4.750326 5.792323 6.966597 6.896374 7.865461 3.465873 5.833513 7.506613 9.102485 3.914618 2.190590 8.768904 9.520787 7.157819 4.812509 3.435490 1.094174 2.165566 7.582288 5.423420 6.828180 5.712253 5.562697 4.831517 8.789556 7.106480 9.866797 5.011649 2.524046 10.540196 8.005837 3.768704 4.342376 0.000000 6.177767 8.275329 10.360047 5.767186 6.832032 7.096785 8.238712 4.724414 5.101363 7.366198 6.139862 8.496841 3.449268 4.876588 6.804692 9.423900 8.106896 5.716494 6.629351 2.174738 3.920690 9.943030 8.694895 9.599026 1.095514 3.440983 2.179560 7.348985 9.173088 8.191348 7.369252 4.390269 7.709836 9.927819 7.560821 7.417210 2.495939 5.014608 10.778233 8.667111 0.000000 8.201989 8.046377 7.082904 4.899562 7.539200 6.313377 6.701287 4.689922 5.943298 7.268960 7.206154 6.335205 3.448020 6.146337 8.379977 7.312481 5.321317 7.487346 8.516649 3.920448 2.172853 7.432040 5.466832 6.583121 3.439951 1.095566 2.180487 6.737668 7.804922 6.519864 8.388737 5.433078 9.335321 8.192455 4.708317 9.539941 5.015653 2.520479 8.372464 5.022003 4.347405 0.000000 7.808207 9.061172 9.368030 6.118442 8.087917 7.592161 8.361560 5.436811 6.324676 8.220214 7.557129 8.279988 3.938937 6.238553 8.494193 9.254579 7.496076 7.360453 8.420229 3.442500 3.441947 9.513632 7.799386 8.830361 2.180577 2.182992 1.095730 7.954803 9.424637 8.197625 8.788423 5.504117 9.457034 9.993068 6.868556 9.323094 4.342235 4.356429 10.405797 7.468950 2.512762 2.513819 0.000000 10.168653 9.035054 0.989216 7.062366 9.265690 6.943563 6.226639 7.687642 8.343172 8.427091 9.088605 4.724993 8.092191 8.580439 9.995455 3.941394 4.421157 9.507404 10.202811 9.384364 7.422892 2.540596 3.244638 1.987160 10.003320 8.187691 9.465618 6.645991 6.586768 6.815144 10.213462 8.239243 10.688913 4.659599 5.378101 11.030695 10.037868 6.479840 2.384572 3.567432 11.039368 7.943790 10.157921 0.000000 C22H17ClN2O2 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 0 359.7005999999997 AuxInfo=1/0/N:27,25,26,20,21,16,17,19,22,23,15,7,14,12,13,18,24,9,11,6,8,10,1,4,5,3,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.2,27.1/rA:44ClO1ON2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s8;s2s5s6;s5s9;s7;s8;s9;s11;s12;s12;s1s14;s15s18;s13;s13;s16;s17;s3s22s23;s20;s21;s25s26;s6;s7;s7;s5;s14;s15;s16;s17;s19;s20;s21;s22;s23;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1950057 0.1147349 0.1016141 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= 20100 NPrTT= 102995 LenC2= 16902 LenP2D= 52283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.28D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 297 297 297 297 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1566.61648866602 -1566.51083253353 0.105656132482 -1566.79033134994 -0.279498816406 -1566.91493260922 -0.124601259276 -1567.01771092734 -0.102778318120 -1567.02338388962 -0.005672962278 -1567.02601557037 -0.002631680753 -1567.02650325981 -0.000487689438 -1567.02658473453 -0.000081474727 -1567.02658770276 -0.000002968228 -1567.02675100032 -0.000163297562 -1567.02676017121 -0.000009170886 -1567.02675732653 0.000002844678 -1567.02676052503 -0.000003198500 -1567.02676063311 -0.000000108083 -1567.02676063606 -0.000000002944 -1567.02676063636 -0.000000000300 -1567.02676063649 -0.000000000129 -1567.02676063639 0.000000000096 -1567.02676064 19 1.560230748168e+03 -8.479865748099e+03 2.947706218663e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 939524096 MDV= 939323467 LenX= 939323467 LenY= 939225682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 6.79D+02 8.74D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 2.07D+02 1.90D+00. 132 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 7.45D-01 1.13D-01. 132 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 6.43D-04 2.06D-03. 110 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 1.38D-07 2.28D-05. 17 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 1.47D-11 3.70D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 4.18D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 658 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.639 -9.637 301.768 18.004 12.980 224.597 529.432 -20.080 595.355 65.771 59.424 450.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8278.400S Sun May 7 18:14:38 2017 -100.71614 -18.78964 -18.75680 -14.05843 -14.00770 -10.02156 -9.98717 -9.98459 -9.96644 -9.96448 -9.95161 -9.94996 -9.94535 -9.94322 -9.94132 -9.92613 -9.91678 -9.91628 -9.91502 -9.91321 -9.91048 -9.90754 -9.90623 -9.90565 -9.90046 -9.89962 -9.89649 -9.19511 -7.02096 -7.00710 -7.00674 -0.97264 -0.96638 -0.89073 -0.85899 -0.82612 -0.78638 -0.77637 -0.77414 -0.73397 -0.71442 -0.69196 -0.68990 -0.68231 -0.67574 -0.66212 -0.61793 -0.60533 -0.58720 -0.56200 -0.55984 -0.55511 -0.53939 -0.52390 -0.52168 -0.49585 -0.48904 -0.47270 -0.46069 -0.45911 -0.44817 -0.43781 -0.42446 -0.42090 -0.41635 -0.40855 -0.40371 -0.39574 -0.38571 -0.38256 -0.37831 -0.37617 -0.37351 -0.36772 -0.36255 -0.35479 -0.35137 -0.34398 -0.34006 -0.33349 -0.31962 -0.31672 -0.31179 -0.30792 -0.30536 -0.29456 -0.28991 -0.28227 -0.27905 -0.26921 -0.25978 -0.23614 -0.23446 -0.22539 -0.22190 -0.21647 -0.20958 -0.18996 -0.09905 -0.07487 -0.06549 -0.04399 -0.03740 -0.03611 -0.02903 -0.02275 -0.00273 0.03410 0.04964 0.06746 0.08175 0.08662 0.09026 0.09827 0.10102 0.10273 0.12169 0.12301 0.12423 0.12842 0.13193 0.13454 0.13652 0.14303 0.14638 0.15080 0.15419 0.16076 0.16707 0.17634 0.18433 0.18679 0.18901 0.18977 0.20021 0.20536 0.20890 0.21531 0.21736 0.22382 0.23721 0.24080 0.24710 0.25376 0.25541 0.26032 0.26594 0.28054 0.28333 0.28598 0.29046 0.29818 0.30382 0.30608 0.30997 0.31719 0.32101 0.32498 0.32789 0.33103 0.33656 0.33880 0.34636 0.34964 0.35161 0.35433 0.35814 0.36043 0.36333 0.37204 0.37336 0.37569 0.37973 0.38323 0.38696 0.39260 0.39397 0.39700 0.40120 0.40413 0.41329 0.41463 0.42345 0.42687 0.43045 0.43564 0.44006 0.44663 0.44932 0.45740 0.46446 0.47549 0.48214 0.48669 0.49098 0.49366 0.50082 0.50559 0.51448 0.52458 0.53279 0.54010 0.55366 0.56081 0.56722 0.58398 0.58753 0.59799 0.60173 0.61109 0.62119 0.63145 0.63241 0.64181 0.64316 0.65611 0.66937 0.67302 0.68012 0.68220 0.69639 0.70339 0.71335 0.71423 0.71460 0.72835 0.74178 0.75479 0.77152 0.78011 0.78739 0.81024 0.81641 0.83572 0.85389 0.87190 0.87643 0.89023 0.90402 0.91558 0.91570 0.92414 0.93356 0.93709 0.93875 0.95446 0.97186 0.97415 0.98933 1.00389 1.00918 1.02118 1.03453 1.05376 1.05564 1.07932 1.08476 1.10086 1.11370 1.12354 1.13307 1.15727 1.16172 1.16944 1.18548 1.19707 1.21120 1.21965 1.28330 1.30457 1.30992 1.34579 1.38451 1.40270 1.41782 1.46398 1.48833 1.50667 1.57256 1.67991 1.72191 5.86366 5.89606 5.89837 8.80607 22.24897 22.32641 22.39700 22.44590 22.50692 22.52841 22.54227 22.55233 22.57121 22.57967 22.59988 22.62234 22.64982 22.65563 22.66795 22.68284 22.69054 22.69545 22.70371 22.75532 22.77659 22.78675 31.48952 31.57527 41.52165 41.53619 217.70982 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 Cl O O 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 -0.045207 -0.215806 -0.436956 -0.054896 -0.432500 -0.264003 -0.612046 -0.002408 0.224157 0.113390 0.303781 0.507039 0.304027 -0.327252 -0.404836 -0.402238 -0.370608 -0.142916 -0.212623 -0.370084 -0.375003 -0.389687 -0.358252 0.277155 -0.233912 -0.231748 -0.236191 0.279259 0.218304 0.243316 0.326310 0.298012 0.247129 0.230447 0.247787 0.263368 0.252101 0.273831 0.215965 0.249349 0.230334 0.230689 0.232015 0.351409 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O N N C C C C C C C C C C C C C C C C C C C C C C -0.045207 -0.215806 -0.085548 -0.054896 -0.106191 0.015255 -0.150426 -0.002408 0.224157 0.113390 0.303781 0.507039 0.304027 -0.029240 -0.157706 -0.171791 -0.122821 -0.142916 0.050745 -0.117983 -0.101172 -0.173723 -0.108903 0.277155 -0.003578 -0.001059 -0.004176 0.00000 1.15734748e+00 -4.51704427e-01 9.07496196e-01 2.91638713e+02 -9.63727521e+00 3.01767513e+02 1.80044255e+01 1.29797080e+01 2.24596618e+02 -7.1309 -3.8827 -0.4044 0.0010 0.0014 0.0018 16.3154 21.2926 35.4306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2100 21.2895 35.4018 45.8187 55.6360 65.7584 71.8680 81.2002 119.4713 134.7689 175.2852 185.0757 198.4276 220.0208 263.1351 279.0316 307.0177 311.1475 319.6100 330.6856 344.7118 366.3075 387.6005 403.5155 405.4917 410.8745 414.3190 445.4847 475.8471 478.1415 494.1064 519.0311 540.2786 570.7504 593.5271 615.4188 625.6108 636.2497 654.6254 659.2727 679.8343 701.2659 709.4818 718.9572 735.8890 760.5736 768.0625 785.3824 800.8269 816.5883 825.0391 827.1170 855.1283 858.5598 870.3072 902.9374 914.3666 933.2175 934.1104 943.8098 948.7592 959.3249 985.4187 989.9683 993.1956 1001.8513 1005.3880 1027.5136 1077.0047 1085.7166 1087.9256 1106.1005 1123.6134 1142.3835 1167.4752 1173.5776 1174.9397 1178.5158 1189.6694 1207.1931 1217.2622 1236.9733 1245.3043 1262.5555 1280.7089 1295.4215 1306.3692 1319.2074 1321.1484 1340.4599 1360.3335 1380.2775 1384.4657 1391.5323 1425.4756 1433.9368 1438.2695 1455.2906 1467.8880 1481.0008 1504.6118 1540.6791 1573.2173 1588.0135 1598.0292 1598.2186 1609.4509 1626.3751 1639.0395 2913.1200 3017.0115 3081.4378 3106.9428 3127.4139 3131.4042 3136.6955 3137.1400 3140.9286 3148.7880 3161.1868 3168.3546 3170.0766 3171.8778 3176.0473 3502.0486 3583.2315 6.5900 5.9425 4.6542 5.4776 4.4520 6.6838 6.9272 5.4073 6.3972 7.2206 7.7947 6.8885 5.4980 6.3638 6.5446 4.8992 11.6548 5.9680 3.1683 5.7186 1.1244 4.6140 4.7599 3.0706 2.8739 3.0322 4.7736 5.0406 5.4605 5.3713 3.8756 3.6815 3.0691 4.7879 2.8295 6.3092 3.4598 6.6581 4.9630 3.8030 5.1230 1.8158 3.1341 3.5724 3.2273 4.6626 4.4057 2.3068 1.4966 1.6634 1.7472 3.9560 2.1949 1.5345 3.1513 1.5796 2.2816 1.7192 1.9575 2.1490 1.3857 1.3728 1.4361 5.3899 2.7143 1.3706 2.7831 2.1956 2.5527 1.7588 2.0455 1.5573 2.1131 1.3827 2.2039 1.0581 1.5942 1.1174 1.1246 1.4043 2.0468 1.7074 2.9536 1.6215 2.5226 2.4436 1.6370 1.3732 1.2926 1.5424 2.7892 7.2651 7.0428 6.1724 2.7746 2.2755 2.2111 1.1122 2.6162 2.3698 2.7918 8.8148 7.5331 6.6362 6.5111 6.7980 6.1221 6.4531 6.0504 1.0811 1.0613 1.1013 1.0870 1.0849 1.0964 1.0884 1.0900 1.0890 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