Gaussian 09 GINC-KIMIK2033 CBGUSER 000222569 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:8,9,10,17,15,16,5,13,14,6,4,11,7,12,3,1,2/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3,14.3,17.1/rA:39OO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s3;s7;s1s2s7;s11;s11;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5230.inp" -scrdir="/scratch/" chk=000222569.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222569 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 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 13 13 14 14 15 15 16 16 17 12 39 12 4 8 9 10 5 18 19 6 20 21 7 22 23 11 12 24 25 26 27 28 29 30 31 32 33 13 14 15 34 16 35 17 36 17 37 38 1.3775 0.994 1.2073 1.5531 1.5396 1.544 1.5399 1.5327 1.1073 1.1068 1.5339 1.1094 1.1071 1.5434 1.1081 1.1094 1.5132 1.5169 1.1256 1.095 1.0944 1.0946 1.0942 1.0941 1.0947 1.0944 1.0947 1.0943 1.4031 1.4024 1.3965 1.0929 1.398 1.0884 1.399 1.0892 1.3981 1.0889 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 8 8 9 3 3 3 5 5 18 4 4 4 6 6 20 5 5 5 7 7 22 6 6 6 11 11 12 3 3 3 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32 7 7 13 1 1 2 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 39 8 9 10 9 10 10 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 11 12 24 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 14 14 2 7 7 15 34 34 16 35 35 17 36 36 17 37 37 16 38 38 112.9897 110.5352 108.0168 110.6351 108.9859 109.6713 108.9486 114.0582 108.8134 108.9531 109.4679 109.5473 105.66 111.0502 109.9747 109.9921 109.7051 110.0775 105.9139 111.4845 109.9091 110.1247 109.5476 109.7001 105.9216 111.9835 108.7143 108.6707 109.7769 109.6037 107.9989 111.609 111.376 111.4762 107.3379 107.3398 107.4693 111.6191 111.6449 111.245 107.6178 107.2196 107.2562 111.6161 111.2868 111.4758 107.2327 107.5598 107.4422 120.7731 119.4335 119.787 119.6545 109.2766 131.0636 119.9959 119.8923 120.1085 119.944 120.341 119.715 120.2081 119.7783 120.0136 120.2279 119.7847 119.9873 119.8369 120.0646 120.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 8 8 8 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 12 12 24 24 6 6 11 11 24 24 7 7 14 14 7 7 13 13 11 11 34 34 11 11 35 35 13 13 36 36 14 14 37 37 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 7 5 18 19 5 18 19 5 18 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 11 12 24 11 12 24 11 12 24 13 14 13 14 13 14 1 2 1 2 1 2 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 38 -1.2947 179.447 -61.3868 61.1393 175.8796 179.4593 -58.0145 56.7258 60.2928 -177.1811 -62.4408 62.7791 -177.2701 -57.2425 -178.6555 -58.7047 61.3229 -59.4674 60.4834 -179.489 59.9156 -60.5844 179.6337 -60.2163 179.2837 59.5018 -179.8536 59.6464 -60.1355 -64.5989 175.6401 55.7079 57.588 -62.1729 177.8948 176.7991 57.0381 -62.8941 178.1674 56.5461 -59.7293 55.9999 -65.6214 178.1033 -59.4239 178.9548 62.6794 179.1004 57.4333 -58.8905 -59.1208 179.2122 62.8883 57.0468 -64.6203 179.0559 65.7068 -172.8259 -55.5135 -172.4168 -50.9495 66.3628 -56.5471 64.9201 -177.7675 70.238 -108.8354 -50.6157 130.3109 -169.0815 11.8451 123.1666 -55.9785 -114.0261 66.8288 5.427 -173.7181 -178.9918 1.6639 0.0784 -179.2659 178.9378 -1.1145 -0.1449 179.8029 0.0672 -179.8564 179.41 -0.5135 0.0663 179.9689 -179.8818 0.0208 -0.146 179.9808 179.7774 -0.0958 0.0791 179.9523 -179.8232 0.0499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9689 LenP2D= 31219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.91D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00207 0.00230 0.00234 0.00260 0.00264 0.00322 0.00337 0.00549 0.01469 0.01971 0.02051 0.02077 0.02092 0.02108 0.02109 0.02113 0.02117 0.02121 0.03127 0.03588 0.03660 0.04108 0.04434 0.04581 0.04726 0.04755 0.04819 0.04921 0.05060 0.05342 0.05355 0.05394 0.05431 0.05477 0.05487 0.05509 0.06126 0.08190 0.08236 0.08993 0.12099 0.12176 0.12640 0.14306 0.14522 0.14683 0.15805 0.15932 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16017 0.16076 0.16082 0.16147 0.17819 0.20952 0.21919 0.22000 0.22002 0.22777 0.23286 0.23691 0.24825 0.25731 0.27570 0.28141 0.28545 0.28558 0.29140 0.29450 0.30254 0.30786 0.31161 0.31811 0.32689 0.32786 0.32890 0.32936 0.33031 0.33440 0.34265 0.34278 0.34290 0.34298 0.34319 0.34329 0.34340 0.34457 0.34526 0.34867 0.34923 0.34971 0.35014 0.35471 0.41673 0.41697 0.45264 0.45404 0.45921 0.46185 0.47161 0.48759 0.86979 RFO step: Lambda=-1.29361137D-07. 1 2 3 0.00187995 0.00000169 0.00000000 0.00000127 0.00000063 0.00000063 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 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 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 2.64980 1.88322 2.36533 2.95236 2.93348 2.93545 2.93310 2.92148 2.09923 2.09981 2.91714 2.09060 2.09546 2.94642 2.09550 2.09113 2.90448 2.88060 2.08719 2.08856 2.09095 2.09152 2.09144 2.09178 2.09100 2.08909 2.09103 2.09191 2.68170 2.67666 2.66853 2.07167 2.67172 2.07253 2.67373 2.07098 2.67107 2.07092 2.07074 1.90388 1.93347 1.88237 1.93419 1.90041 1.91283 1.89973 2.03396 1.88783 1.88782 1.89336 1.89884 1.85403 1.94854 1.92111 1.91929 1.90568 1.90353 1.86362 1.96973 1.91048 1.92538 1.89692 1.90028 1.85745 1.96614 1.91435 1.90587 1.90926 1.89256 1.87324 1.95131 1.92908 1.93689 1.87774 1.88342 1.88278 1.93780 1.93818 1.93707 1.88248 1.88307 1.88293 1.95104 1.92949 1.93751 1.87658 1.88445 1.88210 2.10875 2.09730 2.07698 2.12457 1.94777 2.21083 2.10108 2.08707 2.09491 2.10568 2.08628 2.09122 2.10007 2.08964 2.09347 2.09577 2.09152 2.09590 2.08677 2.09843 2.09798 -0.03232 3.10496 -1.04959 1.08781 3.08895 -3.12781 -0.99041 1.01073 1.07758 -3.06821 -1.06706 1.14073 -3.05120 -0.96306 -3.07515 -0.98390 1.10425 -0.99890 1.09235 -3.10269 1.05375 -1.04062 -3.13507 -1.04539 -3.13976 1.04897 -3.12982 1.05900 -1.03545 -1.12843 3.06487 0.97691 1.01077 -1.07910 3.11612 3.08744 0.99757 -1.09040 -3.13604 1.02781 -1.02067 1.01264 -1.10669 3.12801 -0.99713 -3.11646 1.11823 3.12858 1.01361 -1.02463 -1.02636 -3.14132 1.10362 1.00409 -1.11087 3.13407 1.10129 -3.05082 -1.00255 -3.05925 -0.92817 1.12010 -1.04274 1.08833 3.13660 1.11951 -2.00280 -1.01443 2.14644 -3.05221 0.10866 2.36004 -0.78613 -1.75849 1.37853 0.29147 -2.85470 -3.11636 0.04271 0.00617 -3.11794 3.11497 -0.02812 -0.00769 3.13240 -0.00031 -3.13770 3.12372 -0.01367 0.00333 -3.14005 -3.13675 0.00305 -0.00411 3.14153 3.13326 -0.00428 0.00261 3.14016 -3.13718 0.00037 0.00021 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00006 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00006 -0.00003 0.00002 0.00000 0.00005 -0.00002 0.00002 0.00005 0.00008 0.00001 -0.00003 -0.00004 -0.00008 0.00001 0.00006 -0.00003 0.00002 0.00067 0.00010 -0.00007 0.00002 0.00002 -0.00001 0.00004 -0.00008 0.00003 0.00002 0.00020 -0.00002 0.00003 -0.00020 -0.00003 0.00003 -0.00014 0.00020 -0.00002 0.00004 0.00005 0.00003 0.00004 0.00002 0.00002 0.00003 0.00004 0.00004 -0.00002 0.00000 0.00000 0.00002 -0.00005 0.00005 -0.00002 0.00002 0.00004 0.00000 0.00001 -0.00035 0.00001 0.00000 -0.00002 0.00000 -0.00006 0.00006 0.00000 0.00000 -0.00005 0.00010 -0.00009 0.00004 -0.00013 0.00015 -0.00006 0.00003 -0.00011 0.00012 0.00007 -0.00027 -0.00002 0.00015 0.00003 0.00004 -0.00016 -0.00013 0.00043 0.00016 0.00007 -0.00038 -0.00004 0.00000 -0.00003 0.00000 0.00006 0.00003 -0.00009 -0.00007 -0.00001 0.00004 0.00007 0.00007 -0.00012 -0.00003 -0.00002 0.00008 0.00006 0.00003 0.00002 0.00002 -0.00004 -0.00019 -0.00026 0.00045 0.00002 0.00007 -0.00008 0.00004 -0.00006 0.00001 0.00002 -0.00006 0.00005 -0.00001 -0.00004 0.00005 -0.00003 0.00001 0.00001 0.00009 0.00039 -0.00237 -0.00224 -0.00222 -0.00238 -0.00225 -0.00223 -0.00245 -0.00232 -0.00229 -0.00048 -0.00052 -0.00050 -0.00047 -0.00051 -0.00050 -0.00043 -0.00047 -0.00045 -0.00125 -0.00119 -0.00124 -0.00127 -0.00121 -0.00125 -0.00123 -0.00118 -0.00122 -0.00126 -0.00127 -0.00128 -0.00129 -0.00130 -0.00131 -0.00129 -0.00130 -0.00130 -0.00073 -0.00079 -0.00099 -0.00081 -0.00087 -0.00107 -0.00086 -0.00092 -0.00112 0.00004 -0.00001 0.00011 0.00016 0.00011 0.00023 0.00026 0.00021 0.00034 0.00171 0.00172 0.00143 0.00152 0.00153 0.00124 0.00167 0.00168 0.00139 0.00100 0.00127 0.00115 0.00143 0.00148 0.00176 -0.00023 0.00008 -0.00040 -0.00009 -0.00045 -0.00013 0.00024 0.00013 -0.00003 -0.00014 -0.00028 -0.00038 -0.00001 -0.00011 0.00006 0.00010 0.00017 0.00021 0.00004 0.00012 0.00014 0.00022 -0.00004 0.00001 -0.00008 -0.00003 -0.00001 -0.00006 -0.00010 -0.00014 2.65047 1.88332 2.36526 2.95238 2.93350 2.93544 2.93314 2.92140 2.09926 2.09982 2.91734 2.09058 2.09548 2.94622 2.09547 2.09115 2.90435 2.88081 2.08718 2.08859 2.09099 2.09155 2.09148 2.09180 2.09102 2.08912 2.09107 2.09195 2.68168 2.67667 2.66853 2.07169 2.67168 2.07258 2.67371 2.07100 2.67112 2.07093 2.07074 1.90353 1.93349 1.88237 1.93417 1.90042 1.91277 1.89979 2.03396 1.88783 1.88777 1.89346 1.89875 1.85407 1.94841 1.92126 1.91923 1.90572 1.90343 1.86374 1.96980 1.91021 1.92536 1.89708 1.90032 1.85749 1.96599 1.91422 1.90629 1.90943 1.89263 1.87286 1.95127 1.92907 1.93687 1.87774 1.88348 1.88281 1.93771 1.93811 1.93706 1.88252 1.88313 1.88301 1.95092 1.92947 1.93749 1.87666 1.88451 1.88213 2.10877 2.09731 2.07694 2.12438 1.94751 2.21129 2.10109 2.08714 2.09483 2.10573 2.08622 2.09124 2.10009 2.08957 2.09352 2.09576 2.09147 2.09595 2.08674 2.09845 2.09799 -0.03223 3.10535 -1.05196 1.08556 3.08674 -3.13019 -0.99267 1.00851 1.07513 -3.07053 -1.06936 1.14025 -3.05172 -0.96356 -3.07562 -0.98441 1.10375 -0.99933 1.09188 -3.10314 1.05250 -1.04181 -3.13630 -1.04666 -3.14097 1.04772 -3.13105 1.05782 -1.03667 -1.12969 3.06360 0.97563 1.00948 -1.08041 3.11481 3.08616 0.99627 -1.09170 -3.13677 1.02703 -1.02166 1.01183 -1.10756 3.12693 -0.99799 -3.11739 1.11711 3.12862 1.01360 -1.02452 -1.02620 -3.14121 1.10385 1.00436 -1.11066 3.13441 1.10301 -3.04910 -1.00112 -3.05773 -0.92664 1.12133 -1.04107 1.09001 3.13799 1.12051 -2.00153 -1.01328 2.14787 -3.05073 0.11042 2.35981 -0.78605 -1.75889 1.37844 0.29102 -2.85484 -3.11612 0.04284 0.00614 -3.11808 3.11469 -0.02851 -0.00770 3.13229 -0.00026 -3.13760 3.12389 -0.01346 0.00337 -3.13993 -3.13661 0.00327 -0.00415 3.14153 3.13319 -0.00431 0.00260 3.14011 -3.13727 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000018 0.007351 0.001880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.401980e-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 1 1 2 3 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 13 13 14 14 15 15 16 16 17 12 39 12 4 8 9 10 5 18 19 6 20 21 7 22 23 11 12 24 25 26 27 28 29 30 31 32 33 13 14 15 34 16 35 17 36 17 37 38 1.4022 0.9966 1.2517 1.5623 1.5523 1.5534 1.5521 1.546 1.1109 1.1112 1.5437 1.1063 1.1089 1.5592 1.1089 1.1066 1.537 1.5243 1.1045 1.1052 1.1065 1.1068 1.1067 1.1069 1.1065 1.1055 1.1065 1.107 1.4191 1.4164 1.4121 1.0963 1.4138 1.0967 1.4149 1.0959 1.4135 1.0959 1.0958 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 4 4 4 8 8 9 3 3 3 5 5 18 4 4 4 6 6 20 5 5 5 7 7 22 6 6 6 11 11 12 3 3 3 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32 7 7 13 1 1 2 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 39 8 9 10 9 10 10 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 11 12 24 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 14 14 2 7 7 15 34 34 16 35 35 17 36 36 17 37 37 16 38 38 109.0843 110.7797 107.8521 110.8208 108.8857 109.5973 108.8464 116.5373 108.1645 108.164 108.4817 108.7953 106.2282 111.6433 110.0715 109.967 109.1877 109.0645 106.7777 112.8571 109.4624 110.3164 108.6857 108.8783 106.4241 112.6517 109.6844 109.1981 109.3928 108.4355 107.3288 111.802 110.528 110.9758 107.5868 107.912 107.8755 111.0278 111.0493 110.9857 107.8583 107.8917 107.8842 111.7862 110.5518 111.0113 107.5201 107.971 107.8365 120.8227 120.1662 119.0021 121.729 111.5991 126.6714 120.3829 119.5803 120.0292 120.6467 119.535 119.8182 120.3252 119.7273 119.9471 120.0786 119.8351 120.0863 119.563 120.2313 120.2053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 39 39 8 8 8 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 12 12 24 24 6 6 11 11 24 24 7 7 14 14 7 7 13 13 11 11 34 34 11 11 35 35 13 13 36 36 14 14 37 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 7 5 18 19 5 18 19 5 18 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 11 12 24 11 12 24 11 12 24 13 14 13 14 13 14 1 2 1 2 1 2 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 -1.8515 177.9012 -60.1372 62.3267 176.984 -179.2104 -56.7465 57.9108 61.7405 -175.7956 -61.1383 65.3592 -174.821 -55.1791 -176.193 -56.3732 63.2687 -57.2328 62.587 -177.7711 60.3757 -59.6229 -179.626 -59.8965 -179.8951 60.1018 -179.3253 60.6762 -59.327 -64.6545 175.6043 55.9727 57.913 -61.8281 178.5403 176.8975 57.1564 -62.4752 -179.6816 58.8894 -58.4803 58.0202 -63.4088 179.2215 -57.1312 -178.5602 64.0701 179.2544 58.0757 -58.707 -58.8059 -179.9846 63.2328 57.5303 -63.6484 179.569 63.0994 -174.7991 -57.4419 -175.2819 -53.1804 64.1768 -59.7448 62.3567 179.7139 64.1432 -114.7521 -58.1227 122.9819 -174.8788 6.2258 135.2203 -45.0419 -100.7539 78.9838 16.6999 -163.5624 -178.5543 2.447 0.3537 -178.6449 178.4748 -1.6112 -0.4406 179.4734 -0.018 -179.7771 178.9761 -0.783 0.1911 -179.9118 -179.7227 0.1745 -0.2357 179.9962 179.5228 -0.2453 0.1498 179.918 -179.7471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:8,9,10,17,15,16,5,13,14,6,4,11,7,12,3,1,2/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3,14.3,17.1/rA:39OO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s3;s7;s1s2s7;s11;s11;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236227 0.000000 7.182444 6.958822 0.000000 5.872157 5.493426 1.553086 0.000000 4.669208 4.544374 2.588868 1.532740 0.000000 3.463029 3.057055 3.936952 2.528019 1.533851 0.000000 2.361767 2.482866 5.131876 3.903577 2.543424 1.543434 0.000000 7.703295 7.336969 1.539586 2.541637 3.080957 4.465225 5.439103 0.000000 8.336962 7.934247 1.544024 2.505887 3.908495 5.030093 6.393171 2.510195 0.000000 7.284608 7.524885 1.539950 2.543472 3.072209 4.486290 5.440362 2.517532 2.509908 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13232 0.85941 0.95246 0.87385 1.15943 1.10115 1.20309 0.39399 0.32607 0.41343 1.13244 0.85923 0.97297 0.82998 1.12280 1.18803 1.10470 0.37409 0.40223 0.22078 1.17438 0.81406 0.72705 0.46431 0.85766 0.85485 0.85348 -0.02284 -0.03443 -0.04370 1.17431 0.81412 0.72255 0.64510 0.86529 0.89687 0.89416 0.04851 0.18641 0.18343 1.17425 0.81415 0.72108 0.63175 0.86863 0.90924 0.89560 0.04803 0.17183 0.15440 1.17429 0.81414 0.72333 0.65132 0.84500 0.91154 0.90276 0.05688 0.19455 0.16595 1.17423 0.81396 0.72108 0.66657 0.86819 0.87061 0.92308 0.05027 0.03560 0.18815 1.17423 0.81425 0.72577 0.69998 0.92233 0.87532 0.92261 0.22490 0.14770 0.24099 1.17425 0.81421 0.72671 0.69607 0.88509 0.92045 0.91006 0.17150 0.23489 0.21363 1.17424 0.81425 0.72602 0.69916 0.92291 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-96.8993 -105.0583 -1.0840 -1.7079 -2.6816 -2.2249 5.1920 -2.9671 -1.0840 -1.7079 -2.6816 -73.6163 -17.9512 15.2598 -59.6152 -7.8807 7.7945 -20.6644 22.8028 13.0638 10.8537 -5075.1557 -1616.7636 -661.7710 50.9913 -126.2572 2.3421 -63.4103 -168.3144 -72.3364 -983.7459 -978.3079 -445.5478 -50.2897 -67.1652 -69.3143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:8,9,10,17,15,16,5,13,14,6,4,11,7,12,3,1,2/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3,14.3,17.1/rA:39OO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s3;s7;s1s2s7;s11;s11;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319259 0.000000 7.441235 6.919206 0.000000 6.103219 5.415198 1.562319 0.000000 4.858029 4.493801 2.643696 1.545980 0.000000 3.626987 2.983945 3.992281 2.556057 1.543684 0.000000 2.421465 2.483818 5.227506 3.956484 2.585308 1.559177 0.000000 7.940975 7.363597 1.552329 2.563474 3.143476 4.553583 5.565653 0.000000 8.592519 7.833825 1.553371 2.518286 3.954434 5.065817 6.467065 2.526599 0.000000 7.595497 7.529651 1.552129 2.563944 3.159772 4.559708 5.571056 2.536750 2.525816 0.000000 3.318724 3.208476 5.607907 4.545885 3.126681 2.576671 1.536987 5.514513 6.934981 6.075453 0.000000 1.402216 1.251680 6.489966 5.074400 3.910347 2.521076 1.524349 6.933769 7.577907 6.886936 2.498371 0.000000 4.106027 3.239944 6.093451 5.001970 3.843379 3.198741 2.571245 5.829243 7.267445 6.851300 1.419094 3.062049 0.000000 4.040587 4.502394 5.967378 5.201727 3.712695 3.628200 2.560579 5.681455 7.428517 6.192658 1.416429 3.615757 2.443196 0.000000 5.283621 4.539043 6.839798 5.965578 4.862253 4.496891 3.869388 6.269598 8.024377 7.627090 2.456625 4.388317 1.412124 2.820141 0.000000 5.236320 5.514683 6.728204 6.135144 4.761229 4.814188 3.865457 6.132455 8.170899 7.041819 2.459011 4.794441 2.825272 1.413815 2.444011 0.000000 5.768388 5.534129 7.133520 6.476316 5.256931 5.171936 4.380983 6.413866 8.449871 7.716179 2.844250 5.111682 2.452257 2.449471 1.414877 1.413471 0.000000 6.380340 5.288176 2.181044 1.110866 2.170922 2.766946 4.227367 2.801076 2.697436 3.510896 4.667505 5.189269 4.802575 5.498718 5.713456 6.310990 6.408121 0.000000 6.067748 5.443342 2.181260 1.111169 2.175245 2.764857 4.220193 3.511469 2.707419 2.791838 5.119339 5.135931 5.659336 5.857633 6.761385 6.929497 7.332715 1.777256 0.000000 5.222154 4.809369 2.901056 2.188123 1.106297 2.174722 2.813480 2.808750 4.294884 3.542013 2.761129 4.236379 3.334846 3.155390 4.107999 3.965115 4.382716 2.529435 3.096253 0.000000 4.836923 4.984730 2.897411 2.188704 1.108868 2.175033 2.802423 3.511658 4.300925 2.822837 3.467955 4.173898 4.481329 3.738938 5.470793 4.882834 5.644504 3.094487 2.538583 1.778116 0.000000 3.609570 3.084029 4.257944 2.781394 2.180204 1.108892 2.183692 5.133763 5.145536 4.674757 3.516697 2.692777 4.177844 4.536164 5.528661 5.806468 6.226076 3.093221 2.526613 3.090833 2.529024 0.000000 4.092916 2.772414 4.278345 2.798778 2.189443 1.106576 2.184502 4.698853 5.160038 5.155347 2.812031 2.769482 2.905484 4.061301 4.178948 5.053577 5.104979 2.548978 3.101469 2.538282 3.097566 1.774275 0.000000 2.406796 3.303722 5.348252 4.239263 2.806227 2.187127 1.104496 5.768965 6.671928 5.375969 2.157759 2.132255 3.457816 2.606952 4.613794 4.018824 4.842090 4.758347 4.410166 3.131533 2.568168 2.534661 3.093362 0.000000 7.424681 7.062627 2.214863 2.876187 2.873312 4.313975 5.051184 1.105216 3.507437 2.781040 4.826438 6.504419 5.253866 4.785925 5.607523 5.171707 5.570557 3.254162 3.884351 2.274845 3.100942 5.031679 4.583810 5.172490 0.000000 8.980046 8.466883 2.199692 3.527787 4.184183 5.633060 6.618421 1.106481 2.741533 2.805856 6.529754 8.012216 6.852672 6.568292 7.187898 6.916967 7.219278 3.783114 4.353232 3.853335 4.407930 6.166963 5.801379 6.748756 1.784601 0.000000 8.068077 7.191557 2.205622 2.782394 3.423510 4.605035 5.667399 1.106787 2.805485 3.510359 5.496028 6.931630 5.537445 5.825907 5.897272 6.168980 6.203584 2.564572 3.787374 2.975810 4.073946 5.262644 4.485889 6.069999 1.788549 1.789157 0.000000 8.771338 7.730129 2.207169 2.768041 4.230702 5.165275 6.617141 2.778377 1.106742 3.503041 6.990005 7.636701 7.105838 7.610970 7.809434 8.272077 8.365650 2.477914 3.066741 4.464091 4.817438 5.316935 5.019727 6.994208 3.817790 3.080504 2.600922 0.000000 8.545237 7.832921 2.207577 2.762118 4.234405 5.161521 6.613877 3.504039 1.106921 2.784332 7.305644 7.598703 7.716716 7.884174 8.615022 8.765915 9.105728 3.041972 2.481738 4.814851 4.483371 5.000479 5.317923 6.764311 4.380710 3.771506 3.820928 1.789280 0.000000 9.550638 8.880729 2.206460 3.499926 4.820694 6.053639 7.387687 2.779335 1.106510 2.772056 7.767629 8.571695 8.121426 8.123613 8.774429 8.776502 9.085959 3.727061 3.731397 5.043982 5.045418 6.170835 6.189116 7.522818 3.786228 2.532054 3.174436 1.789328 1.789388 0.000000 7.039787 7.228754 2.214701 2.870869 2.884275 4.311950 5.049020 2.786259 3.507291 1.105497 5.460357 6.444798 6.376840 5.386048 7.106589 6.233391 7.045693 3.884692 3.231792 3.141066 2.271279 4.546205 5.048748 4.715839 2.572960 3.156873 3.802483 4.380088 3.820054 3.784246 0.000000 8.662943 8.614823 2.199854 3.528827 4.193623 5.636375 6.619205 2.799847 2.747301 1.106526 7.018949 7.967770 7.762428 7.021052 8.427828 7.750436 8.424526 4.353007 3.780888 4.427882 3.858953 5.778055 6.187599 6.400437 3.139168 2.614252 3.825287 3.772243 3.099958 2.530685 1.784104 0.000000 7.485938 7.494136 2.206050 2.789857 3.460275 4.627123 5.689467 3.511047 2.798484 1.106991 6.447838 6.863490 7.292061 6.676113 8.214570 7.673715 8.389989 3.786883 2.560403 4.119036 3.024844 4.476021 5.290343 5.425807 3.802485 3.827005 4.375634 3.818765 2.599969 3.154290 1.789611 1.788915 0.000000 4.121739 2.650910 6.203115 4.957654 4.014125 3.093191 2.772539 6.089714 7.207946 7.100889 2.179816 2.891033 1.096279 3.436824 2.178387 3.921432 3.444797 4.584373 5.502549 3.707021 4.798692 3.937434 2.483485 3.825645 5.693688 7.152972 5.683574 6.934283 7.575329 8.139429 6.770951 8.054449 7.447314 0.000000 4.012928 4.943798 5.969394 5.300655 3.779989 3.839935 2.755193 5.823384 7.482580 5.916754 2.177308 3.868567 3.437459 1.096738 3.916867 2.178019 3.441679 5.801530 5.851155 3.405880 3.480266 4.584916 4.521648 2.337951 4.892696 6.648610 6.162988 7.818246 7.865130 8.130986 5.000661 6.724681 6.327031 4.343353 0.000000 6.054154 4.996905 7.447205 6.573833 5.636913 5.219581 4.744613 6.811091 8.503606 8.379380 3.446887 5.089739 2.174839 3.916037 1.095917 3.438063 2.179683 6.155542 7.379031 4.886408 6.358528 6.222314 4.703051 5.584608 6.253889 7.703680 6.281162 8.155860 9.123392 9.253299 7.949262 9.155787 8.983781 2.504217 5.012753 0.000000 5.980082 6.511734 7.260123 6.842073 5.477972 5.698054 4.737071 6.581358 8.744168 7.408334 3.448698 5.703192 3.921143 2.177495 3.439204 1.095885 2.179886 7.114770 7.647704 4.668369 5.437429 6.654422 6.037449 4.694103 5.541941 7.245168 6.725673 8.926404 9.371463 9.252619 6.513133 8.016847 8.084480 5.017286 2.504378 4.346628 0.000000 6.794772 6.540271 7.917809 7.379390 6.231568 6.229970 5.476742 7.041755 9.202908 8.519090 3.940036 6.173177 3.445332 3.443485 2.182626 2.181081 1.095786 7.266710 8.288680 5.290355 6.619646 7.297247 6.113037 5.916400 6.190999 7.751526 6.781442 9.079376 9.930246 9.768777 7.848498 9.146223 9.263469 4.349979 4.347714 2.513683 2.514133 0.000000 0.996558 2.389688 8.272829 6.873069 5.712794 4.372786 3.286926 8.804064 9.349016 8.482892 4.104648 1.968023 4.670692 4.890705 5.809772 5.991439 6.393668 7.064808 6.774580 6.095134 5.759161 4.259027 4.683920 3.390647 8.330267 9.861260 8.869558 9.471044 9.253705 10.341462 7.976053 9.563750 8.325586 4.533061 4.936831 6.464672 6.752958 7.379384 0.000000 0.5779604 0.2433909 0.1978487 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= 209 209 209 210 210 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9640 LenP2D= 30952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.63D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 209 210 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.825653561429 -733.900490707725 -0.074837146296 -734.171585401639 -0.271094693915 -733.204443271066 0.967142130574 -734.161124391197 -0.956681120131 -734.271551919655 -0.110427528458 -734.271934529821 -0.000382610166 -734.272186169786 -0.000251639965 -734.272208370869 -0.000022201084 -734.272314203145 -0.000105832275 -734.272313905439 0.000000297706 -734.272314565261 -0.000000659822 -734.272314613402 -0.000000048141 -734.272314652933 -0.000000039531 -734.272314654355 -0.000000001422 -734.272314654443 -0.000000000088 -734.272314654472 -0.000000000029 -734.272314654 17 7.312010589936e+02 -4.115561985127e+03 1.447041503548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.71810572e-01 1.07560033e-01 4.64677849e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006318493 -0.012885294 0.028418099 -0.010474239 -0.000867297 -0.070172977 0.004167428 -0.002321477 -0.003781062 0.002411588 0.002006054 0.001297428 -0.001284123 0.001908195 -0.001763827 0.004284967 -0.000545879 -0.003273285 0.001256873 -0.006710299 0.006897316 -0.001359802 0.000180137 0.000686782 -0.000226124 0.001523117 0.001567171 -0.000902628 0.000706532 0.000262930 0.002209295 -0.006363875 0.004711763 0.010460160 0.002129013 0.053386850 0.000934813 -0.004364039 -0.008846060 0.000684578 -0.000229851 0.003964511 -0.002896204 0.003207843 -0.008843559 -0.000346583 0.006674848 0.008727215 -0.004017927 0.009802909 -0.001138446 -0.000747771 0.001634733 -0.001623319 0.000785949 -0.002315818 0.001300617 -0.000444231 -0.002798857 -0.001262281 -0.000938533 -0.002213753 0.000133832 0.000564073 -0.000503171 0.001263634 -0.000739140 0.000396215 0.001438324 -0.002660647 0.001850189 -0.013384132 -0.004964491 0.002053774 0.003792474 0.006313410 0.003525084 0.003089143 -0.000965652 0.001051767 -0.007950743 -0.002015924 0.001709350 -0.007871648 0.001204013 -0.008278456 0.001056520 0.005523152 0.004874603 0.003422351 -0.005406587 0.001869793 0.004083028 0.005912195 0.004552220 0.001881116 0.001653469 -0.008210274 0.000187308 -0.000090374 -0.001243965 -0.001100824 0.001690965 -0.002827754 0.004388936 -0.001563979 0.001569926 -0.003975769 -0.000290946 0.003126388 0.003816440 -0.001971901 0.004867693 -0.000325334 0.000569372 0.001459676 -0.004460521 0.070172977 0.009527942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -734.281755029578 -734.281788159099 -0.000033129521 -734.281787108760 0.000001050340 -734.281788416922 -0.000001308163 -734.281788431191 -0.000000014269 -734.281788440014 -0.000000008823 -734.281788440640 -0.000000000626 -734.281788440677 -0.000000000036 -734.281788440715 -0.000000000038 -734.281788441 9 7.304195631029e+02 -4.084057870650e+03 1.431768366828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 -18.812519 -18.767897 -10.037622 -9.927077 -9.921714 -9.908943 -9.908102 -9.908011 -9.907789 -9.907330 -9.904392 -9.899306 -9.887510 -9.885160 -9.875899 -9.875503 -9.874461 -1.017663 -0.937143 -0.784377 -0.746062 -0.733094 -0.683664 -0.675888 -0.653569 -0.608701 -0.607914 -0.600806 -0.557957 -0.550154 -0.536232 -0.507789 -0.468242 -0.463101 -0.448391 -0.424129 -0.413866 -0.409648 -0.402715 -0.395362 -0.391621 -0.384358 -0.379650 -0.373797 -0.360141 -0.352173 -0.342064 -0.336702 -0.333068 -0.319739 -0.316484 -0.311565 -0.309885 -0.304473 -0.298132 -0.294582 -0.283248 -0.277255 -0.268970 -0.266252 -0.262361 -0.236948 -0.227571 -0.219753 -0.059047 -0.040582 -0.031691 0.037586 0.074743 0.087649 0.091783 0.096123 0.104719 0.113049 0.115855 0.120572 0.122624 0.128846 0.132508 0.134854 0.138420 0.140212 0.153078 0.158006 0.163998 0.165243 0.172638 0.177315 0.182440 0.185630 0.190276 0.195850 0.197789 0.204544 0.214756 0.216714 0.228133 0.231874 0.242475 0.244461 0.254431 0.258515 0.264796 0.272261 0.277038 0.284046 0.288262 0.293525 0.303947 0.304579 0.309741 0.318684 0.332137 0.338990 0.344380 0.348824 0.359683 0.362346 0.364253 0.373853 0.378631 0.384626 0.390584 0.395421 0.403258 0.408174 0.410893 0.426283 0.433468 0.437001 0.454816 0.459744 0.472289 0.476680 0.485136 0.497029 0.511009 0.519652 0.521080 0.536895 0.547187 0.557645 0.565463 0.576215 0.600130 0.613300 0.623649 0.634119 0.640211 0.653823 0.689171 0.699731 0.713643 0.750541 0.773651 0.796175 0.803608 0.835271 0.854358 0.875165 0.900102 0.917489 0.919705 0.930717 0.953081 0.959637 0.961513 0.985951 1.013217 1.020554 1.028236 1.043148 1.052856 1.060920 1.073097 1.080535 1.092929 1.104020 1.131710 1.137458 1.150107 1.179903 1.182123 1.201875 1.203227 1.240807 1.278335 1.285651 1.303637 1.310322 1.340459 1.355664 1.374920 1.488857 1.547078 1.610195 1.721766 22.309772 22.449811 22.508009 22.544995 22.556886 22.585469 22.640582 22.645368 22.650841 22.662518 22.682788 22.687549 22.692439 22.707621 22.778866 41.450732 41.544206 29.116038 29.116984 15.956613 15.955790 15.955407 15.955833 15.955031 15.955744 15.956124 15.961411 15.954452 15.957436 15.957263 15.957599 15.956685 15.956557 15.956700 2.510411 2.855921 1.471361 1.359698 1.412843 1.470079 1.604427 1.609305 1.326485 1.326126 1.555626 1.685752 1.409492 1.427269 1.433138 1.315330 1.132180 1.452331 1.215354 2.073075 1.148328 1.271420 1.351979 1.218416 1.062648 1.106221 1.192648 1.208504 1.396315 1.649222 1.454132 1.127162 1.059946 1.216859 1.094782 1.222265 1.290488 1.313761 1.348833 1.167539 2.375815 1.208294 1.299445 1.423902 2.142199 1.166656 1.464130 2.083779 1.380033 1.713863 1.561194 1.020724 1.209202 1.534442 1.165118 1.129087 1.133786 1.119707 1.732690 1.256192 1.089915 1.142489 1.193673 1.110180 1.255466 1.309963 1.444585 1.238913 0.911068 0.966837 1.270352 1.368924 1.265964 1.130203 1.172456 1.206978 1.176103 1.275816 1.314038 1.341879 1.457095 1.341257 1.449625 1.478777 1.576049 1.411933 1.389787 1.387546 1.588976 1.409506 1.318871 1.306229 1.449504 1.393455 1.485473 1.541199 1.535746 1.785889 1.718748 1.746699 1.969618 1.788687 1.789176 1.737930 2.013736 1.098708 1.490239 2.154480 1.951405 1.783148 1.821855 2.420498 1.949013 2.172688 1.976658 2.576518 2.334759 2.288085 1.878599 2.350672 2.170769 1.992827 2.164821 2.087678 1.608490 2.090327 2.179151 2.084295 2.662448 2.275949 2.366670 2.287493 2.116107 2.296194 2.268706 2.464714 2.498733 2.735710 2.641150 2.784008 2.910545 2.719720 2.499463 2.874550 2.781326 2.911534 2.960761 2.849716 3.184379 3.149433 2.977923 2.861456 2.906501 2.845155 3.096594 2.764691 2.617165 2.745967 2.739056 2.865192 2.712010 2.741510 2.585299 2.592973 2.604422 2.708186 2.659020 2.740949 2.750468 2.722227 2.652856 2.963447 2.705635 2.764650 2.811702 2.869867 2.939085 3.006387 4.742863 5.213264 57.408193 57.402433 57.411425 57.409501 57.406113 57.409525 57.403776 57.398402 57.398672 57.399629 57.390399 57.392370 57.380376 57.375940 57.382912 105.854501 105.841158 7.304195631029D+02 PT2586.200S Mon Dec 4 14:39:33 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.415204 -0.207246 0.355187 -0.430756 -0.388962 -0.439769 -0.311752 -0.748100 -0.746867 -0.753685 0.488032 0.122280 -0.390614 -0.444695 -0.246685 -0.232704 -0.246244 0.201233 0.198935 0.234459 0.201356 0.210533 0.229461 0.246930 0.219974 0.212036 0.215209 0.214747 0.213827 0.213835 0.218946 0.213669 0.214319 0.271868 0.241723 0.229996 0.229376 0.232356 0.372997 0.00000 -9.90894 -9.90810 -9.90801 -9.90779 -9.90733 -9.90439 -9.89931 -9.88751 -9.88516 -9.87590 -9.87550 -9.87446 -1.01766 -0.93714 -0.78438 -0.74606 -0.73309 -0.68366 -0.67589 -0.65357 -0.60870 -0.60791 -0.60081 -0.55796 -0.55015 -0.53623 -0.50779 -0.46824 -0.46310 -0.44839 -0.42413 -0.41387 -0.40965 -0.40271 -0.39536 -0.39162 -0.38436 -0.37965 -0.37380 -0.36014 -0.35217 -0.34206 -0.33670 -0.33307 -0.31974 -0.31648 -0.31156 -0.30988 -0.30447 -0.29813 -0.29458 -0.28325 -0.27726 -0.26897 -0.26625 -0.26236 -0.23695 -0.22757 -0.21975 -0.05905 -0.04058 -0.03169 0.03759 0.07474 0.08765 0.09178 0.09612 0.10472 0.11305 0.11586 0.12057 0.12262 0.12885 0.13251 0.13485 0.13842 0.14021 0.15308 0.15801 0.16400 0.16524 0.17264 0.17731 0.18244 0.18563 0.19028 0.19585 0.19779 0.20454 0.21476 0.21671 0.22813 0.23187 0.24248 0.24446 0.25443 0.25851 0.26480 0.27226 0.27704 0.28405 0.28826 0.29352 0.30395 0.30458 0.30974 0.31868 0.33214 0.33899 0.34438 0.34882 0.35968 0.36235 0.36425 0.37385 0.37863 0.38463 0.39058 0.39542 0.40326 0.40817 0.41089 0.42628 0.43347 0.43700 0.45482 0.45974 0.47229 0.47668 0.48514 0.49703 0.51101 0.51965 0.52108 0.53689 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13239 0.85934 0.95698 0.88690 1.12391 1.13447 1.18130 0.35629 0.36689 0.41049 1.13254 0.85916 0.97620 0.85404 1.16102 1.15214 1.06310 0.41149 0.40185 0.22485 1.17442 0.81406 0.72609 0.47992 0.85156 0.84942 0.84838 -0.01279 -0.02407 -0.03795 1.17434 0.81414 0.72253 0.64852 0.85888 0.89375 0.89186 0.04569 0.17641 0.17933 1.17427 0.81416 0.72078 0.63785 0.86315 0.90604 0.89528 0.05166 0.17156 0.15920 1.17431 0.81416 0.72289 0.65516 0.83717 0.90749 0.90647 0.05989 0.18149 0.16884 1.17426 0.81397 0.72168 0.66756 0.86322 0.85704 0.93103 0.05818 0.04324 0.18319 1.17427 0.81428 0.72443 0.70789 0.91567 0.86814 0.91551 0.22432 0.14730 0.24046 1.17429 0.81424 0.72526 0.70447 0.88007 0.91324 0.90166 0.17273 0.23141 0.20773 1.17428 0.81427 0.72459 0.70649 0.91476 0.91175 0.87196 0.23455 0.23103 0.15001 1.17442 0.81395 0.75511 0.40462 0.79094 0.86172 0.92235 0.16577 -0.08830 -0.27865 1.17471 0.81378 0.80788 0.27847 0.78566 0.79582 0.82931 0.15220 0.15182 0.06735 1.17438 0.81402 0.75128 0.56106 0.77987 0.90537 0.93078 0.20970 0.09611 0.16032 1.17440 0.81405 0.75331 0.54713 0.78496 0.89846 0.92739 0.23082 0.11071 0.18982 1.17442 0.81412 0.75504 0.53094 0.77541 0.89453 0.93333 0.21742 0.03233 0.10823 1.17442 0.81415 0.75540 0.52420 0.77568 0.89848 0.92904 0.21271 0.07428 0.06746 1.17442 0.81417 0.75520 0.53685 0.78040 0.91271 0.90871 0.23250 0.15232 -0.02424 0.51360 0.29104 0.51378 0.29521 0.51468 0.25253 0.51504 0.28927 0.51325 0.28041 0.51250 0.25800 0.51257 0.24182 0.51253 0.26937 0.51098 0.28236 0.51105 0.27892 0.51124 0.27857 0.51124 0.27979 0.51111 0.27956 0.51272 0.27273 0.51089 0.28046 0.51116 0.28036 0.51282 0.22610 0.51627 0.24950 0.51593 0.25806 0.51603 0.25760 0.51582 0.25522 0.47335 0.15093 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.408968 -0.236384 0.330968 -0.405443 -0.393956 -0.427888 -0.313375 -0.732271 -0.725109 -0.733693 0.478076 0.143009 -0.382880 -0.431049 -0.235771 -0.225819 -0.243045 0.195364 0.191006 0.232789 0.195689 0.206343 0.229501 0.245609 0.218098 0.206658 0.210032 0.210188 0.208963 0.209326 0.214550 0.208645 0.208480 0.261076 0.234225 0.226013 0.226367 0.228962 0.375711 0.00000 1.38336614e-01 2.13346961e-01 4.89651928e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3516 0.5423 1.2446 1.4024 -103.0401 -98.4249 -105.2405 -1.3785 -1.5421 -3.6059 -0.8049 3.8103 -3.0054 -1.3785 -1.5421 -3.6059 -77.2711 -8.1060 14.2293 -59.5739 -8.9671 5.5899 -22.0231 25.9114 14.2099 7.6953 -5266.9039 -1673.4982 -675.0653 72.8601 -87.7963 -23.7301 -74.7593 -143.4578 -75.6265 -1006.4342 -1020.9996 -455.4864 -30.5932 -53.9015 -76.0990 0 -734.2817884 4.55E-9 3.577E-5 -0.5984517,2.8328581,-2.2344064,-1.0248739,-1.1465157,-2.6809294 C01 [X(C15H22O2)] 0.1383366 0.213347 0.4896519 @ -0.000092514 -0.000077612 0.000177923 -0.000029799 -0.000034665 0.000029539 -0.000003207 -0.000011413 -0.000013247 -0.000018383 -0.000006529 -0.000004553 0.000054545 0.000040371 0.000022492 -0.000072860 -0.000010541 -0.000032421 0.000057967 0.000041080 0.000033019 0.000000280 0.000010181 -0.000002339 0.000016279 0.000004155 0.000002043 -0.000001406 0.000001106 0.000015938 0.000007191 -0.000024986 -0.000001091 0.000137264 0.000119410 -0.000195748 -0.000009404 -0.000004192 0.000021033 -0.000002228 0.000028680 -0.000017467 0.000003836 0.000009003 0.000016635 0.000002987 -0.000021733 0.000010518 0.000004614 -0.000002176 -0.000013110 -0.000003977 0.000004352 -0.000007090 0.000001995 -0.000002394 0.000000798 -0.000001155 -0.000016391 -0.000001549 0.000005684 -0.000015086 0.000004318 0.000007077 0.000017052 0.000006139 -0.000002751 0.000006025 -0.000010084 -0.000034460 -0.000012421 -0.000004994 -0.000001738 -0.000002743 0.000008012 0.000007684 0.000005118 0.000004471 0.000001136 -0.000002617 -0.000003851 -0.000012073 0.000002054 -0.000006353 -0.000005662 -0.000002630 0.000002303 -0.000001596 0.000006875 0.000000354 -0.000009161 0.000003994 -0.000007692 0.000012164 0.000000082 -0.000004868 -0.000000042 -0.000009352 -0.000006419 -0.000000128 0.000003380 -0.000005533 -0.000000730 -0.000012327 0.000009347 -0.000002850 -0.000002580 -0.000000259 0.000006696 -0.000004816 0.000006746 -0.000002235 -0.000000226 0.000005966 -0.000019039 -0.000025487 -0.000038928 212.15929999999992 AuxInfo=1/0/N:8,9,10,17,15,16,5,13,14,6,4,11,7,12,3,1,2/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3,14.3,17.1/rA:39OO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s3;s7;s1s2s7;s11;s11;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000222569 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:8,9,10,17,15,16,5,13,14,6,4,11,7,12,3,1,2/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3,14.3,17.1/rA:39OO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s3;s7;s1s2s7;s11;s11;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6577.inp" -scrdir="/scratch/" chk=000222569-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 000222569 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000310 0.000070 0.092554 0.027707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.906960e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1187.5881603481 214 496 214 64 64 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 39 39 39 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 0 212.15929999999992 AuxInfo=1/0/N:8,9,10,17,15,16,5,13,14,6,4,11,7,12,3,1,2/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3,14.3,17.1/rA:39OO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s3;s7;s1s2s7;s11;s11;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319260 0.000000 7.441235 6.919206 0.000000 6.103220 5.415199 1.562319 0.000000 4.858029 4.493802 2.643696 1.545980 0.000000 3.626988 2.983946 3.992281 2.556057 1.543684 0.000000 2.421465 2.483819 5.227506 3.956484 2.585308 1.559177 0.000000 7.940976 7.363598 1.552328 2.563473 3.143477 4.553583 5.565653 0.000000 8.592520 7.833825 1.553371 2.518286 3.954434 5.065818 6.467064 2.526598 0.000000 7.595497 7.529652 1.552129 2.563943 3.159771 4.559708 5.571055 2.536749 2.525816 0.000000 3.318725 3.208476 5.607907 4.545885 3.126681 2.576671 1.536987 5.514513 6.934981 6.075453 0.000000 1.402216 1.251681 6.489965 5.074401 3.910347 2.521076 1.524349 6.933769 7.577907 6.886936 2.498371 0.000000 4.106027 3.239943 6.093450 5.001969 3.843379 3.198740 2.571245 5.829244 7.267445 6.851299 1.419093 3.062048 0.000000 4.040587 4.502394 5.967378 5.201727 3.712696 3.628200 2.560579 5.681456 7.428518 6.192658 1.416430 3.615757 2.443197 0.000000 5.283621 4.539043 6.839797 5.965578 4.862253 4.496891 3.869387 6.269599 8.024378 7.627089 2.456624 4.388316 1.412124 2.820141 0.000000 5.236320 5.514683 6.728204 6.135145 4.761230 4.814189 3.865457 6.132456 8.170900 7.041820 2.459011 4.794441 2.825272 1.413815 2.444011 0.000000 5.768388 5.534128 7.133520 6.476316 5.256931 5.171936 4.380983 6.413866 8.449872 7.716179 2.844250 5.111682 2.452257 2.449470 1.414877 1.413471 0.000000 6.380340 5.288177 2.181045 1.110867 2.170922 2.766946 4.227366 2.801076 2.697436 3.510896 4.667505 5.189269 4.802574 5.498718 5.713456 6.310990 6.408120 0.000000 6.067748 5.443343 2.181260 1.111169 2.175245 2.764857 4.220193 3.511468 2.707419 2.791838 5.119340 5.135931 5.659336 5.857633 6.761385 6.929498 7.332715 1.777256 0.000000 5.222154 4.809369 2.901056 2.188122 1.106296 2.174722 2.813479 2.808750 4.294884 3.542013 2.761129 4.236379 3.334846 3.155390 4.107999 3.965116 4.382716 2.529434 3.096253 0.000000 4.836923 4.984730 2.897411 2.188704 1.108868 2.175033 2.802423 3.511658 4.300925 2.822837 3.467955 4.173898 4.481328 3.738938 5.470793 4.882835 5.644504 3.094487 2.538583 1.778116 0.000000 3.609571 3.084030 4.257944 2.781394 2.180204 1.108892 2.183692 5.133763 5.145536 4.674757 3.516697 2.692777 4.177843 4.536164 5.528660 5.806468 6.226075 3.093221 2.526613 3.090832 2.529024 0.000000 4.092917 2.772415 4.278345 2.798778 2.189443 1.106577 2.184502 4.698853 5.160038 5.155346 2.812031 2.769482 2.905484 4.061301 4.178948 5.053578 5.104979 2.548978 3.101469 2.538282 3.097566 1.774274 0.000000 2.406796 3.303723 5.348253 4.239263 2.806227 2.187127 1.104496 5.768965 6.671929 5.375969 2.157760 2.132255 3.457816 2.606952 4.613793 4.018824 4.842090 4.758348 4.410166 3.131533 2.568169 2.534662 3.093363 0.000000 7.424681 7.062627 2.214863 2.876186 2.873312 4.313975 5.051184 1.105217 3.507437 2.781039 4.826438 6.504419 5.253866 4.785925 5.607524 5.171708 5.570557 3.254162 3.884351 2.274846 3.100941 5.031679 4.583810 5.172490 0.000000 8.980046 8.466883 2.199692 3.527786 4.184183 5.633060 6.618420 1.106481 2.741533 2.805856 6.529754 8.012215 6.852671 6.568291 7.187897 6.916967 7.219278 3.783114 4.353232 3.853335 4.407930 6.166963 5.801379 6.748755 1.784601 0.000000 8.068077 7.191557 2.205623 2.782394 3.423510 4.605035 5.667398 1.106788 2.805486 3.510359 5.496028 6.931630 5.537444 5.825907 5.897271 6.168980 6.203584 2.564572 3.787374 2.975810 4.073947 5.262644 4.485888 6.069999 1.788550 1.789157 0.000000 8.771338 7.730129 2.207169 2.768041 4.230702 5.165275 6.617141 2.778377 1.106742 3.503040 6.990005 7.636702 7.105837 7.610970 7.809434 8.272077 8.365650 2.477914 3.066741 4.464091 4.817438 5.316935 5.019727 6.994208 3.817790 3.080504 2.600922 0.000000 8.545237 7.832921 2.207577 2.762117 4.234404 5.161521 6.613876 3.504039 1.106921 2.784332 7.305643 7.598702 7.716715 7.884174 8.615022 8.765915 9.105728 3.041972 2.481738 4.814850 4.483370 5.000479 5.317922 6.764311 4.380710 3.771507 3.820928 1.789280 0.000000 9.550638 8.880729 2.206460 3.499925 4.820693 6.053639 7.387686 2.779335 1.106510 2.772056 7.767629 8.571694 8.121425 8.123613 8.774429 8.776502 9.085959 3.727060 3.731397 5.043982 5.045418 6.170835 6.189116 7.522818 3.786228 2.532054 3.174436 1.789328 1.789388 0.000000 7.039788 7.228754 2.214701 2.870869 2.884276 4.311951 5.049020 2.786259 3.507291 1.105497 5.460358 6.444798 6.376840 5.386049 7.106590 6.233392 7.045694 3.884692 3.231792 3.141067 2.271279 4.546205 5.048748 4.715839 2.572960 3.156873 3.802484 4.380088 3.820054 3.784246 0.000000 8.662944 8.614823 2.199854 3.528826 4.193623 5.636376 6.619204 2.799846 2.747301 1.106527 7.018949 7.967770 7.762428 7.021053 8.427828 7.750437 8.424526 4.353007 3.780888 4.427882 3.858953 5.778055 6.187599 6.400437 3.139167 2.614252 3.825287 3.772242 3.099958 2.530685 1.784104 0.000000 7.485938 7.494137 2.206050 2.789856 3.460275 4.627122 5.689467 3.511046 2.798483 1.106991 6.447838 6.863490 7.292061 6.676112 8.214569 7.673715 8.389988 3.786884 2.560403 4.119036 3.024843 4.476021 5.290343 5.425807 3.802484 3.827004 4.375633 3.818765 2.599969 3.154289 1.789611 1.788915 0.000000 4.121740 2.650911 6.203114 4.957654 4.014125 3.093192 2.772539 6.089714 7.207946 7.100889 2.179816 2.891033 1.096278 3.436825 2.178387 3.921432 3.444797 4.584372 5.502549 3.707020 4.798692 3.937434 2.483485 3.825645 5.693688 7.152971 5.683574 6.934283 7.575329 8.139428 6.770952 8.054449 7.447314 0.000000 4.012928 4.943798 5.969394 5.300654 3.779989 3.839935 2.755193 5.823384 7.482579 5.916753 2.177309 3.868566 3.437459 1.096739 3.916867 2.178020 3.441679 5.801530 5.851155 3.405880 3.480266 4.584915 4.521648 2.337950 4.892695 6.648610 6.162988 7.818246 7.865129 8.130985 5.000661 6.724681 6.327030 4.343354 0.000000 6.054154 4.996904 7.447205 6.573834 5.636913 5.219581 4.744613 6.811092 8.503607 8.379380 3.446886 5.089739 2.174839 3.916037 1.095917 3.438062 2.179683 6.155542 7.379031 4.886408 6.358528 6.222313 4.703051 5.584608 6.253889 7.703680 6.281162 8.155860 9.123392 9.253298 7.949263 9.155788 8.983781 2.504217 5.012754 0.000000 5.980081 6.511734 7.260123 6.842073 5.477972 5.698054 4.737071 6.581359 8.744169 7.408334 3.448698 5.703191 3.921144 2.177494 3.439204 1.095885 2.179886 7.114770 7.647704 4.668369 5.437429 6.654422 6.037449 4.694103 5.541942 7.245168 6.725673 8.926404 9.371463 9.252619 6.513134 8.016848 8.084480 5.017286 2.504379 4.346628 0.000000 6.794771 6.540271 7.917809 7.379390 6.231567 6.229969 5.476741 7.041755 9.202908 8.519090 3.940036 6.173176 3.445332 3.443485 2.182625 2.181081 1.095786 7.266709 8.288679 5.290355 6.619646 7.297247 6.113037 5.916400 6.190999 7.751525 6.781442 9.079376 9.930246 9.768776 7.848498 9.146223 9.263469 4.349978 4.347715 2.513682 2.514133 0.000000 0.996558 2.389688 8.272828 6.873069 5.712794 4.372786 3.286927 8.804064 9.349017 8.482892 4.104648 1.968022 4.670692 4.890705 5.809771 5.991439 6.393668 7.064808 6.774580 6.095133 5.759161 4.259027 4.683920 3.390647 8.330267 9.861259 8.869558 9.471044 9.253705 10.341461 7.976053 9.563750 8.325585 4.533062 4.936831 6.464672 6.752957 7.379384 0.000000 C15H22O2 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 0 212.15929999999992 AuxInfo=1/0/N:8,9,10,17,15,16,5,13,14,6,4,11,7,12,3,1,2/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3,14.3,17.1/rA:39OO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s3;s7;s1s2s7;s11;s11;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5779605 0.2433908 0.1978487 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= 10731 NPrTT= 53724 LenC2= 9640 LenP2D= 30952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.63D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.848475773020 -733.879722986043 -0.031247213023 -734.132786434897 -0.253063448854 -732.909903087321 1.222883347576 -734.147586737496 -1.237683650176 -734.279813495071 -0.132226757574 -734.280951535104 -0.001138040034 -734.281646187810 -0.000694652706 -734.281697421056 -0.000051233245 -734.281703951200 -0.000006530144 -734.281778539825 -0.000074588626 -734.281778664411 -0.000000124586 -734.281778768760 -0.000000104349 -734.281778875994 -0.000000107234 -734.281778910148 -0.000000034154 -734.281778911165 -0.000000001017 -734.281778911243 -0.000000000078 -734.281778911244 -0.000000000002 -734.281778911 18 7.304196408246e+02 -4.084058187861e+03 1.431768607777e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606947. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 2.51D+02 6.91D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 9.50D+01 3.21D+00. 117 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 2.33D-01 5.56D-02. 117 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 1.13D-04 9.01D-04. 59 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 8.38D-09 5.95D-06. 3 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 5.33D-13 5.59D-08. 2 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 4.12D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 532 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.298 -9.080 176.355 3.649 1.454 153.999 210.748 -23.712 304.809 13.283 8.436 322.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2816.400S Mon Dec 4 14:51:32 2017 -18.81252 -18.76789 -10.03761 -9.92707 -9.92171 -9.90894 -9.90810 -9.90801 -9.90779 -9.90733 -9.90439 -9.89930 -9.88751 -9.88516 -9.87590 -9.87550 -9.87446 -1.01766 -0.93714 -0.78438 -0.74606 -0.73309 -0.68366 -0.67589 -0.65357 -0.60870 -0.60792 -0.60080 -0.55796 -0.55015 -0.53623 -0.50779 -0.46824 -0.46310 -0.44839 -0.42413 -0.41386 -0.40965 -0.40271 -0.39536 -0.39162 -0.38435 -0.37965 -0.37380 -0.36014 -0.35217 -0.34206 -0.33670 -0.33307 -0.31973 -0.31648 -0.31157 -0.30988 -0.30447 -0.29813 -0.29458 -0.28325 -0.27725 -0.26897 -0.26625 -0.26236 -0.23694 -0.22757 -0.21975 -0.05904 -0.04059 -0.03169 0.03759 0.07474 0.08765 0.09177 0.09613 0.10472 0.11305 0.11586 0.12058 0.12263 0.12884 0.13250 0.13486 0.13842 0.14021 0.15308 0.15801 0.16400 0.16524 0.17262 0.17732 0.18245 0.18563 0.19027 0.19586 0.19780 0.20454 0.21476 0.21673 0.22813 0.23187 0.24247 0.24446 0.25444 0.25852 0.26481 0.27229 0.27705 0.28406 0.28826 0.29352 0.30395 0.30462 0.30974 0.31869 0.33215 0.33902 0.34440 0.34883 0.35969 0.36235 0.36425 0.37387 0.37863 0.38464 0.39059 0.39545 0.40326 0.40819 0.41092 0.42628 0.43347 0.43702 0.45479 0.45973 0.47229 0.47667 0.48514 0.49702 0.51101 0.51966 0.52107 0.53690 0.54718 0.55765 0.56547 0.57622 0.60013 0.61331 0.62367 0.63412 0.64023 0.65390 0.68917 0.69971 0.71365 0.75056 0.77367 0.79620 0.80364 0.83528 0.85436 0.87516 0.90012 0.91750 0.91970 0.93072 0.95309 0.95964 0.96151 0.98595 1.01322 1.02056 1.02825 1.04321 1.05286 1.06093 1.07309 1.08053 1.09292 1.10401 1.13170 1.13746 1.15011 1.17990 1.18212 1.20188 1.20323 1.24081 1.27833 1.28565 1.30364 1.31034 1.34045 1.35566 1.37493 1.48885 1.54708 1.61021 1.72178 22.30978 22.44982 22.50801 22.54500 22.55689 22.58547 22.64058 22.64537 22.65084 22.66252 22.68279 22.68755 22.69244 22.70762 22.77887 41.45074 41.54421 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.409025 -0.236443 0.331260 -0.405577 -0.394077 -0.427761 -0.313449 -0.732479 -0.725204 -0.733739 0.478180 0.143157 -0.383113 -0.431118 -0.235727 -0.225827 -0.243038 0.195399 0.191024 0.232809 0.195741 0.206322 0.229483 0.245609 0.218130 0.206680 0.210066 0.210199 0.208977 0.209339 0.214543 0.208663 0.208485 0.261201 0.234263 0.226019 0.226370 0.228951 0.375706 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 O O C C C C C C C C C C C C C C C -0.033319 -0.236443 0.331260 -0.019154 0.034473 0.008044 -0.067840 -0.097603 -0.096688 -0.102048 0.478180 0.143157 -0.121912 -0.196854 -0.009709 0.000543 -0.014087 0.00000 1.79790178e-01 2.40380499e-01 4.63046548e-01 1.57297981e+02 -9.07966058e+00 1.76354925e+02 3.64943656e+00 1.45416030e+00 1.53998521e+02 -9.8767 -3.7371 -0.0006 -0.0003 0.0005 1.2451 17.0111 27.5012 32.0601 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3130 27.3218 31.9703 36.8002 65.2610 85.5886 106.9225 117.4617 150.2422 184.1217 204.1210 210.3640 250.1130 253.3037 263.2030 298.5253 320.2282 328.0798 367.3601 400.5532 403.1965 403.4024 465.5644 485.2385 492.3782 571.2312 608.7090 619.7212 632.0438 704.2686 711.8213 727.7533 738.7415 762.8293 788.9638 854.7464 858.2990 891.4595 908.2056 924.6983 925.8224 934.4081 938.7022 978.3213 983.6497 990.2868 996.6257 1003.4744 1015.7252 1028.8266 1040.8190 1066.2616 1071.1382 1074.1231 1086.2007 1137.4325 1172.2930 1187.4155 1190.9770 1202.3030 1226.0398 1231.9399 1250.8020 1266.9865 1274.1722 1298.6499 1314.0355 1322.8524 1338.1405 1351.7261 1356.1849 1373.9231 1375.8555 1384.3817 1401.1851 1442.5223 1453.3118 1459.9277 1460.9069 1464.9021 1467.1688 1479.7489 1481.4181 1484.6461 1486.3376 1495.2395 1593.3502 1609.3982 1654.5817 2944.6262 2962.9479 2965.8303 2971.4994 2974.2029 2980.9916 2996.3282 3026.1674 3039.1359 3056.8523 3057.6185 3060.0636 3062.6917 3065.2179 3068.0431 3071.7843 3119.9208 3125.8311 3137.4788 3147.6128 3163.6123 3501.6221 2.9162 4.3130 4.2656 5.7542 4.0630 3.7688 1.6281 4.0314 4.3229 2.3378 1.6590 1.9657 1.1467 1.0770 3.1861 3.0720 2.0928 5.1912 2.6125 3.0228 2.0519 2.8486 3.1385 2.6987 3.4334 2.9188 3.5401 2.7441 2.1142 1.9723 3.4798 1.5179 2.3155 1.7159 2.4569 1.2600 1.7252 3.2656 2.0987 1.6225 1.6621 1.8527 1.2132 1.3955 1.6291 4.4485 1.3411 1.9336 2.2141 2.2141 1.7651 3.0147 2.3308 1.8053 1.5593 1.4501 1.0660 1.9283 1.1897 1.9395 1.5150 1.9052 2.3912 1.7402 1.4762 1.2461 1.3038 1.4964 1.2863 1.6442 1.5913 1.2198 1.2121 6.0727 1.2135 2.1372 1.0748 1.0510 1.0820 1.0482 1.0492 1.2026 1.8886 1.0612 1.0580 1.0617 6.0656 5.9956 8.2277 1.0585 1.0349 1.0355 1.0439 1.0531 1.0630 1.0972 1.0935 1.0912 1.1007 1.1001 1.0998 1.0998 1.0989 1.0984 1.0982 1.0857 1.0871 1.0919 1.0963 1.1016 1.0638 0.0005 0.0019 0.0026 0.0046 0.0102 0.0163 0.0110 0.0328 0.0575 0.0467 0.0407 0.0513 0.0423 0.0407 0.1300 0.1613 0.1264 0.3292 0.2077 0.2857 0.1965 0.2731 0.4008 0.3744 0.4904 0.5611 0.7728 0.6209 0.4976 0.5764 1.0388 0.4736 0.7445 0.5883 0.9011 0.5424 0.7488 1.5291 1.0199 0.8174 0.8394 0.9531 0.6299 0.7870 0.9287 2.5703 0.7849 1.1472 1.3459 1.3808 1.1266 2.0194 1.5756 1.2272 1.0839 1.1053 0.8632 1.6019 0.9943 1.6518 1.3417 1.7036 2.2042 1.6458 1.4120 1.2382 1.3264 1.5428 1.3571 1.7700 1.7244 1.3566 1.3518 6.8572 1.4037 2.6203 1.3375 1.3198 1.3606 1.3253 1.3307 1.5515 2.4421 1.3781 1.3771 1.3985 9.0729 9.1497 13.2710 5.4075 5.3531 5.3667 5.4306 5.4884 5.5654 5.8041 5.8999 5.9382 6.0599 6.0596 6.0678 6.0781 6.0830 6.0917 6.1054 6.2266 6.2584 6.3328 6.3996 6.4958 7.6848 0.0283 1.0451 0.0675 1.5921 0.4258 0.0708 0.0214 0.5568 1.1812 0.2228 0.2287 0.1796 0.1210 0.0219 0.3695 0.5911 0.0167 1.6482 2.0325 4.7003 0.0287 0.7061 2.5469 6.2933 1.5524 50.5618 28.1199 52.3022 64.1432 54.8692 30.1998 11.0639 10.8890 23.3106 12.5143 0.0852 1.1523 4.2181 1.7149 3.0344 2.2261 2.2312 0.0455 0.1215 0.6907 2.7082 1.2347 13.6899 24.0948 49.3119 142.7012 58.9128 14.2821 11.1922 10.3604 8.4223 0.1452 2.2188 0.2513 4.9273 8.7401 3.5714 36.5351 6.2070 6.8300 1.8198 2.3366 20.8020 3.7264 34.1775 14.5016 21.4574 25.1236 3.2641 10.1070 11.0774 0.7148 0.0938 2.6408 0.7031 0.9908 2.0635 21.0867 10.0959 12.2236 28.7131 2.2150 9.6939 179.1430 29.5483 38.2583 40.2682 10.4719 13.3081 46.3606 15.1376 3.4578 4.2669 23.6898 5.1184 2.3935 90.6808 36.3279 101.4687 82.8995 4.8852 0.3724 15.6202 29.7746 22.8463 20.4071 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 0.00 0.06 -0.01 -0.02 0.05 0.02 -0.02 0.02 -0.01 0.05 -0.05 0.01 0.02 -0.01 0.00 0.03 -0.01 0.01 0.03 0.00 0.02 0.01 0.23 -0.02 0.08 -0.08 0.07 -0.22 -0.02 -0.01 0.02 -0.02 0.01 0.00 0.04 -0.06 -0.02 -0.02 0.01 0.05 -0.04 -0.07 -0.03 -0.05 0.00 0.04 -0.07 -0.05 0.00 -0.07 -0.01 0.15 -0.03 -0.03 0.03 -0.15 0.00 0.02 0.03 0.03 -0.02 -0.02 0.00 0.03 -0.03 -0.01 0.04 -0.01 0.02 0.05 0.00 0.07 -0.05 0.33 0.05 -0.03 0.25 -0.04 0.15 0.27 -0.04 0.25 -0.05 -0.04 0.06 -0.25 0.00 0.02 -0.02 0.08 -0.34 0.05 0.06 -0.24 0.03 0.10 -0.25 -0.18 -0.08 -0.05 0.00 0.05 0.08 -0.04 -0.11 -0.06 -0.05 0.02 0.06 -0.08 -0.06 -0.01 -0.09 0.05 -0.02 0.08 -0.19 0.19 -0.02 0.09 -0.09 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 0.01 -0.03 0.04 0.02 -0.05 0.06 0.01 -0.02 0.04 -0.06 0.02 0.04 -0.04 0.08 -0.12 0.08 -0.03 -0.06 0.03 -0.02 0.02 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