Gaussian 09 GINC-KIMIK2068 CBGUSER 000208786 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.15859999999992 0 1 AuxInfo=1/0/N:9,13,12,7,8,15,11,5,6,14,10,17,16,3,4,2,1/E:(4,5)(8,9)/CRV:10.3,11.3,12.3,13.3,15.2,17.1/rA:36O1NNN2CCCCCC3CCCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s3;s10;s11;s12;s10;s13s14;s2s3s4;s1s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24445.inp" -scrdir="/scratch/" chk=000208786.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208786 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 16 14 14 14 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 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 5 6 16 10 16 36 16 17 7 18 19 8 20 21 9 22 23 9 24 25 26 27 11 14 12 28 29 13 30 31 15 32 33 15 17 34 35 1.2113 1.5012 1.5004 1.4441 1.4157 1.4268 1.0174 1.3133 1.4379 1.5353 1.1126 1.1129 1.5367 1.1089 1.1142 1.5327 1.1047 1.1142 1.5345 1.1094 1.105 1.1068 1.1064 1.504 1.3617 1.5373 1.1086 1.1124 1.5335 1.1082 1.1058 1.5342 1.1074 1.106 1.4985 1.4829 1.1126 1.1116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 10 10 16 16 2 2 2 7 7 18 2 2 2 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 3 3 11 10 10 10 12 12 28 11 11 11 13 13 30 12 12 12 15 15 32 10 10 15 13 13 13 14 14 34 2 2 3 1 1 4 2 2 2 3 3 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 6 16 16 16 36 36 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 14 14 12 28 29 28 29 29 13 30 31 30 31 31 15 32 33 32 33 33 15 17 17 14 34 35 34 35 35 3 4 4 4 14 14 111.6971 114.3454 113.5203 118.9516 120.3096 120.5048 121.9765 113.8946 105.7553 108.7456 110.7884 110.0441 107.331 113.1491 109.8227 106.0912 110.4343 110.2749 106.7943 111.4307 109.8676 109.1257 110.6049 109.8798 105.7666 110.7712 109.889 109.981 109.4326 110.4382 106.2257 110.666 109.7877 110.2116 109.8318 110.131 106.1124 115.7933 119.9048 124.291 111.325 111.2828 108.8392 109.4948 109.554 106.202 110.9353 109.6896 109.7363 109.6592 110.4018 106.3106 110.9089 109.9797 110.1693 109.767 109.8809 106.0191 122.1185 121.1892 116.6887 112.607 110.2998 110.4161 109.4219 108.6568 105.1578 112.3968 125.2709 122.2183 119.3349 124.9521 115.7106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 16 16 16 5 5 5 16 16 16 5 5 6 6 16 16 36 36 10 10 36 36 17 17 16 16 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 3 3 3 14 14 14 3 3 11 11 10 10 10 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 10 10 10 17 17 17 10 10 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 16 16 16 16 10 10 10 10 16 16 16 16 16 16 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 7 18 19 7 18 19 8 20 21 8 20 21 3 4 3 4 11 14 11 14 2 4 2 4 2 3 1 14 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 12 28 29 12 28 29 15 17 15 17 13 30 31 13 30 31 13 30 31 15 32 33 15 32 33 15 32 33 14 34 35 14 34 35 14 34 35 13 34 35 13 34 35 1 4 1 4 51.1676 -70.7252 174.2757 -79.484 158.6232 43.6241 -52.5711 -176.4707 68.4645 78.5038 -45.3958 -160.4606 -155.1582 21.014 75.0885 -108.7393 -178.9192 -0.0662 -4.4481 174.4049 175.7863 -0.52 1.3262 -174.98 -173.8309 1.9853 177.86 -2.6811 -52.334 -175.2783 69.1838 66.7342 -56.2101 -171.748 -174.7315 62.3242 -53.2136 55.1826 -65.8559 177.5467 178.7465 57.708 -58.8893 -63.4565 175.5051 58.9077 53.7131 175.1158 -68.3491 176.2346 -62.3627 54.1724 -67.3654 54.0373 170.5724 -55.111 -176.4877 66.9984 66.197 -55.1797 -171.6936 -177.2082 61.4151 -55.0988 -164.0883 -41.6398 75.0592 17.1152 139.5637 -103.7373 178.493 -0.7931 -2.757 177.9568 -45.305 75.9919 -167.5666 -168.7784 -47.4815 68.9599 75.1274 -163.5758 -47.1343 60.994 -60.6151 -177.1254 -60.3207 178.0702 61.5599 -177.1324 61.2585 -55.2518 -45.4389 -167.9921 76.212 76.2948 -46.2584 -162.0543 -167.488 69.9588 -45.8371 16.9868 140.0321 -105.6575 -163.6966 -40.6514 73.659 -178.4926 2.083 2.1841 -177.2403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8973 LenP2D= 29486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.12D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00262 0.00496 0.00529 0.00551 0.00590 0.00889 0.01079 0.01175 0.01247 0.01291 0.01591 0.02004 0.02177 0.02565 0.02746 0.02962 0.03166 0.03973 0.04166 0.04258 0.04271 0.04414 0.04849 0.04885 0.04912 0.05241 0.05292 0.05540 0.05731 0.05770 0.05984 0.06188 0.06808 0.07357 0.07942 0.07960 0.07997 0.08029 0.08045 0.08228 0.08907 0.09125 0.09242 0.09281 0.09566 0.09655 0.11556 0.11939 0.12173 0.12365 0.15457 0.16074 0.16633 0.18554 0.19377 0.23208 0.23343 0.23886 0.24480 0.24499 0.25208 0.25356 0.27409 0.27912 0.28073 0.28180 0.28427 0.28925 0.29379 0.30067 0.31390 0.31570 0.32150 0.32190 0.32282 0.32314 0.32344 0.32365 0.32470 0.32553 0.32635 0.32671 0.32743 0.32801 0.32894 0.32947 0.32996 0.33028 0.33051 0.33190 0.33198 0.34157 0.38105 0.39726 0.40028 0.42554 0.44624 0.49457 0.55066 0.60667 0.90272 RFO step: Lambda=-8.62062734D-08. 1 2 0.00113191 0.00000088 0.00000097 0.00000080 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 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 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 2.40426 2.80407 2.78840 2.62678 2.66447 2.64746 1.92636 2.51827 2.67552 2.91826 2.10036 2.08034 2.92859 2.08556 2.10095 2.92266 2.09081 2.09215 2.92288 2.09277 2.09235 2.08991 2.09780 2.86688 2.59915 2.92361 2.09723 2.09834 2.92288 2.09318 2.09028 2.91995 2.09523 2.09039 2.86236 2.81426 2.08931 2.09625 1.99583 2.08253 2.20475 2.10369 2.06162 2.11783 2.11243 1.93404 1.89334 1.86548 1.91551 1.95620 1.89746 1.93803 1.95078 1.89871 1.90708 1.90533 1.86191 1.93733 1.90223 1.90109 1.92962 1.91920 1.87298 1.93201 1.90184 1.90391 1.91384 1.93245 1.87876 1.92882 1.93181 1.90792 1.92276 1.90637 1.86488 2.02868 2.08459 2.16990 1.94109 1.91965 1.90783 1.92092 1.91230 1.86027 1.93091 1.90940 1.91131 1.90611 1.93352 1.87152 1.93646 1.90443 1.92145 1.91447 1.91944 1.86621 2.12947 2.08604 2.06766 1.96441 1.94519 1.92672 1.89173 1.89871 1.83172 2.06563 2.08990 2.12765 2.11507 2.11618 2.05193 0.97829 -1.12562 3.11438 -2.15119 2.02810 -0.01509 -0.97990 -3.11444 1.11732 2.14857 0.01403 -2.03739 -3.10697 0.03411 0.04833 -3.09378 -3.14135 -0.00587 -0.00997 3.12552 3.14120 0.00014 0.01015 -3.13091 -3.13995 0.00111 -3.13767 0.00299 -0.94777 -3.07707 1.16777 1.14291 -0.98639 -3.02473 -3.03010 1.12378 -0.91456 0.94924 -1.15679 3.07975 3.10895 1.00292 -1.04373 -1.14405 3.03310 0.98646 0.95089 3.08586 -1.14780 3.06415 -1.08408 0.96546 -1.15397 0.98100 3.03053 -0.94733 -3.08759 1.15229 1.15155 -0.98870 -3.03201 -3.06104 1.08189 -0.96142 -2.86837 -0.73575 1.30103 0.27967 2.41229 -1.83412 -3.13535 0.00992 -0.00039 -3.13831 -0.80085 1.29978 -2.93692 -2.93274 -0.83210 1.21438 1.31031 -2.87224 -0.82575 1.08077 -1.03052 -3.07354 -1.02183 -3.13312 1.10705 -3.07938 1.09251 -0.95051 -0.78353 -2.91312 1.34168 1.32183 -0.80777 -2.83615 -2.91358 1.24001 -0.78837 0.25563 2.41521 -1.88539 -2.88960 -0.73002 1.25256 3.13208 -0.00858 -0.00597 3.13655 0.00000 0.00002 -0.00007 0.00004 -0.00004 -0.00002 0.00002 -0.00007 0.00002 0.00002 0.00000 0.00000 0.00006 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00003 0.00003 -0.00006 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 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0.00031 0.00024 0.00030 -0.00024 -0.00006 -0.00018 -0.00029 -0.00012 -0.00024 -0.00024 -0.00007 -0.00019 -0.00023 -0.00030 -0.00030 -0.00020 -0.00027 -0.00026 0.00016 0.00006 0.00012 0.00002 0.00008 0.00008 0.00013 0.00019 0.00019 0.00023 0.00012 0.00011 0.00016 0.00009 0.00009 0.00001 0.00009 0.00009 0.00001 0.00005 0.00004 -0.00004 -0.00016 -0.00006 -0.00017 -0.00019 -0.00008 -0.00019 -0.00010 0.00000 -0.00011 0.00007 0.00000 0.00011 0.00017 0.00009 0.00021 0.00050 0.00030 0.00041 0.00020 -0.00006 0.00008 -0.00016 0.00017 -0.00007 -0.00001 0.00003 -0.00013 0.00006 0.00002 0.00000 0.00001 0.00023 0.00000 -0.00002 -0.00001 0.00003 -0.00005 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00007 0.00007 0.00000 0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00006 0.00010 -0.00002 -0.00002 0.00031 -0.00003 -0.00027 0.00008 -0.00002 -0.00005 0.00011 0.00018 0.00004 -0.00015 -0.00015 0.00017 -0.00009 0.00018 -0.00003 0.00021 -0.00035 -0.00018 0.00016 0.00002 -0.00032 0.00021 -0.00002 -0.00007 0.00019 0.00011 -0.00002 -0.00010 -0.00015 0.00004 0.00012 -0.00022 -0.00008 0.00015 0.00011 0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00004 -0.00010 -0.00003 -0.00004 0.00005 0.00008 0.00000 0.00001 -0.00004 0.00000 -0.00002 0.00006 -0.00003 -0.00001 -0.00001 0.00002 -0.00006 0.00009 -0.00001 -0.00003 0.00004 -0.00005 -0.00002 -0.00004 -0.00006 0.00005 0.00013 -0.00003 0.00010 -0.00007 0.00007 0.00000 -0.00007 -0.00084 -0.00079 -0.00063 -0.00176 -0.00171 -0.00155 0.00103 0.00137 0.00105 0.00203 0.00237 0.00206 0.00111 0.00108 0.00006 0.00003 -0.00035 -0.00045 0.00051 0.00041 0.00048 0.00051 -0.00040 -0.00037 -0.00024 -0.00027 -0.00025 -0.00001 0.00009 0.00032 0.00016 0.00016 0.00038 0.00022 0.00005 0.00028 0.00012 -0.00035 -0.00022 -0.00029 -0.00051 -0.00038 -0.00045 -0.00061 -0.00049 -0.00056 0.00042 0.00035 0.00045 0.00001 -0.00005 0.00004 0.00019 0.00013 0.00022 -0.00029 -0.00011 -0.00023 -0.00034 -0.00016 -0.00028 -0.00026 -0.00009 -0.00021 -0.00034 -0.00043 -0.00041 -0.00023 -0.00032 -0.00030 0.00021 0.00017 0.00010 0.00006 0.00014 0.00014 0.00019 0.00026 0.00027 0.00032 0.00016 0.00017 0.00022 0.00008 0.00008 -0.00001 0.00007 0.00007 -0.00003 0.00001 0.00001 -0.00008 -0.00021 -0.00009 -0.00021 -0.00023 -0.00011 -0.00023 -0.00014 -0.00002 -0.00014 0.00013 0.00004 0.00018 0.00017 0.00007 0.00022 0.00030 0.00006 0.00026 0.00002 2.40421 2.80416 2.78824 2.62696 2.66440 2.64745 1.92639 2.51815 2.67558 2.91827 2.10036 2.08034 2.92882 2.08556 2.10092 2.92265 2.09084 2.09209 2.92286 2.09276 2.09234 2.08990 2.09780 2.86695 2.59921 2.92361 2.09724 2.09832 2.92292 2.09317 2.09028 2.91999 2.09522 2.09039 2.86242 2.81436 2.08929 2.09624 1.99614 2.08250 2.20449 2.10377 2.06160 2.11778 2.11254 1.93421 1.89338 1.86533 1.91537 1.95637 1.89737 1.93821 1.95075 1.89892 1.90674 1.90515 1.86207 1.93734 1.90192 1.90130 1.92960 1.91914 1.87316 1.93212 1.90182 1.90381 1.91369 1.93249 1.87888 1.92860 1.93173 1.90807 1.92287 1.90638 1.86492 2.02870 2.08458 2.16989 1.94113 1.91955 1.90780 1.92088 1.91236 1.86034 1.93091 1.90942 1.91127 1.90611 1.93349 1.87157 1.93643 1.90441 1.92144 1.91449 1.91938 1.86630 2.12946 2.08601 2.06771 1.96436 1.94517 1.92668 1.89167 1.89876 1.83185 2.06561 2.09000 2.12758 2.11514 2.11618 2.05186 0.97745 -1.12641 3.11375 -2.15295 2.02638 -0.01664 -0.97888 -3.11308 1.11838 2.15060 0.01640 -2.03533 -3.10586 0.03519 0.04839 -3.09375 3.14148 -0.00632 -0.00946 3.12592 -3.14150 0.00065 0.00975 -3.13129 -3.14020 0.00083 -3.13792 0.00298 -0.94768 -3.07675 1.16793 1.14307 -0.98600 -3.02451 -3.03005 1.12406 -0.91445 0.94889 -1.15701 3.07945 3.10844 1.00254 -1.04418 -1.14467 3.03262 0.98590 0.95131 3.08621 -1.14735 3.06416 -1.08413 0.96550 -1.15378 0.98112 3.03075 -0.94762 -3.08770 1.15206 1.15121 -0.98887 -3.03229 -3.06130 1.08180 -0.96163 -2.86870 -0.73617 1.30062 0.27944 2.41197 -1.83442 -3.13514 0.01009 -0.00029 -3.13825 -0.80071 1.29993 -2.93672 -2.93248 -0.83184 1.21470 1.31047 -2.87207 -0.82554 1.08085 -1.03044 -3.07356 -1.02176 -3.13305 1.10702 -3.07936 1.09253 -0.95059 -0.78374 -2.91321 1.34147 1.32160 -0.80788 -2.83638 -2.91372 1.23999 -0.78851 0.25577 2.41524 -1.88521 -2.88943 -0.72995 1.25278 3.13238 -0.00853 -0.00570 3.13658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000014 0.006552 0.001132 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.495262e-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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 5 6 16 10 16 36 16 17 7 18 19 8 20 21 9 22 23 9 24 25 26 27 11 14 12 28 29 13 30 31 15 32 33 15 17 34 35 1.2723 1.4839 1.4756 1.39 1.41 1.401 1.0194 1.3326 1.4158 1.5443 1.1115 1.1009 1.5497 1.1036 1.1118 1.5466 1.1064 1.1071 1.5467 1.1074 1.1072 1.1059 1.1101 1.5171 1.3754 1.5471 1.1098 1.1104 1.5467 1.1077 1.1061 1.5452 1.1087 1.1062 1.5147 1.4892 1.1056 1.1093 -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 = -0.0001|-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 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 5 5 6 10 10 16 16 2 2 2 7 7 18 2 2 2 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 3 3 11 10 10 10 12 12 28 11 11 11 13 13 30 12 12 12 15 15 32 10 10 15 13 13 13 14 14 34 2 2 3 1 1 4 2 2 2 3 3 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 6 16 16 16 36 36 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 14 14 12 28 29 28 29 29 13 30 31 30 31 31 15 32 33 32 33 33 15 17 17 14 34 35 34 35 35 3 4 4 4 14 14 114.3525 119.3202 126.3231 120.5324 118.1223 121.3426 121.0332 110.8121 108.4805 106.8843 109.7507 112.0821 108.7166 111.0409 111.7716 108.788 109.2678 109.1672 106.6796 111.0005 108.99 108.9244 110.5591 109.9623 107.3136 110.6958 108.9675 109.0862 109.6548 110.721 107.6452 110.5132 110.6847 109.3159 110.1663 109.2267 106.85 116.2349 119.4381 124.3259 111.2161 109.9878 109.3105 110.0605 109.5669 106.5854 110.6332 109.4008 109.5098 109.212 110.7824 107.2302 110.951 109.1156 110.091 109.6912 109.9757 106.9262 122.0098 119.5215 118.4684 112.5522 111.4511 110.3931 108.3882 108.7882 104.95 118.3521 119.7425 121.9055 121.1846 121.2483 117.567 -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 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 6 6 6 16 16 16 5 5 5 16 16 16 5 5 6 6 16 16 36 36 10 10 36 36 17 17 16 16 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 3 3 3 14 14 14 3 3 11 11 10 10 10 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 10 10 10 17 17 17 10 10 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 16 16 16 16 10 10 10 10 16 16 16 16 16 16 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 7 18 19 7 18 19 8 20 21 8 20 21 3 4 3 4 11 14 11 14 2 4 2 4 2 3 1 14 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 12 28 29 12 28 29 15 17 15 17 13 30 31 13 30 31 13 30 31 15 32 33 15 32 33 15 32 33 14 34 35 14 34 35 14 34 35 13 34 35 13 34 35 1 4 1 56.0516 -64.4932 178.4407 -123.2539 116.2013 -0.8648 -56.1442 -178.4444 64.0178 123.1042 0.804 -116.7337 -178.0162 1.9542 2.7691 -177.2605 180.0137 -0.3363 -0.5711 179.0789 -180.0224 0.0079 0.5815 -179.3882 -179.906 0.0633 -179.7755 0.1715 -54.3034 -176.3031 66.9082 65.484 -56.5157 -173.3044 -173.6122 64.3881 -52.4006 54.3873 -66.2792 176.4566 178.1295 57.4629 -59.8012 -65.5493 173.7841 56.5199 54.4821 176.8065 -65.7639 175.5627 -62.113 55.3166 -66.1174 56.207 173.6366 -54.278 -176.9056 66.0215 65.9791 -56.6486 -173.7214 -175.3846 61.9877 -55.0852 -164.3454 -42.1551 74.5436 16.0237 138.214 -105.0874 -179.6424 0.5681 -0.0225 -179.812 -45.8852 74.4722 -168.2729 -168.0334 -47.676 69.579 75.0755 -164.5671 -47.3122 61.9236 -59.0446 -176.1009 -58.5464 -179.5147 63.4291 -176.4355 62.5963 -54.4599 -44.8928 -166.9097 76.8725 75.7353 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.15859999999992 AuxInfo=1/0/N:9,13,12,7,8,15,11,5,6,14,10,17,16,3,4,2,1/E:(4,5)(8,9)/CRV:10.3,11.3,12.3,13.3,15.2,17.1/rA:36O1NNN2CCCCCC3CCCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s3;s10;s11;s12;s10;s13s14;s2s3s4;s1s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.735376 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2.877353 4.799067 6.522295 5.330287 7.578894 6.562934 7.745850 2.156075 1.110395 2.185680 2.912264 3.175364 3.612830 4.177866 4.455618 6.913391 6.601402 4.525831 5.761520 8.560795 7.523186 6.439319 6.972067 8.618356 8.135028 1.779935 0.000000 5.196611 6.345916 4.086307 5.310151 7.559562 6.811911 8.314129 7.629531 8.727541 2.893467 2.181500 1.107664 2.178715 3.130485 2.769671 5.141949 4.493609 8.307427 7.387583 6.122161 7.611713 9.279852 7.844500 7.073460 8.207886 9.385132 9.434979 2.445803 3.086040 0.000000 6.204042 7.041029 4.645434 6.214114 8.359682 7.333115 9.275212 8.345353 9.550514 3.471825 2.181767 1.106129 2.197718 3.952639 3.512716 5.889332 5.440441 8.935016 8.279009 6.511394 7.949805 10.265539 8.976162 7.956960 8.788768 10.300964 10.113580 2.586978 2.437067 1.782214 0.000000 4.709647 6.584282 4.417790 5.225130 7.663281 7.252281 8.865698 8.510443 9.435672 3.126875 2.767734 2.178266 1.108746 2.928372 2.184351 5.295986 4.211191 8.096333 7.351431 6.697802 7.701767 9.703444 8.702526 8.320560 9.139114 10.333790 9.868716 3.823544 2.699517 3.091190 2.543657 0.000000 5.013357 7.533073 5.334757 5.955938 8.575057 8.263906 9.615044 9.337344 10.262516 3.925605 3.505302 2.188941 1.106187 3.484391 2.186099 6.177218 4.749343 9.176709 8.174344 7.702478 8.883309 10.455200 9.256990 8.952413 10.012095 11.054889 10.844374 4.349189 3.870329 2.539845 2.505667 1.779640 0.000000 2.621915 6.119698 4.477231 4.080181 6.826943 7.202899 7.984314 8.320112 8.911878 3.318383 3.946657 3.507666 2.204418 2.138517 1.105617 4.753230 2.718418 7.378968 6.202389 6.972819 7.750424 8.652436 7.703055 8.068303 9.177003 9.761697 9.427445 4.940013 4.334087 3.829942 4.367118 2.461829 2.619468 0.000000 3.011632 6.143554 4.373602 4.231526 6.946844 7.137058 7.840896 8.018074 8.706928 3.160130 3.642192 2.942694 2.193767 2.146424 1.109290 4.777624 2.936389 7.706151 6.391408 6.826300 7.892192 8.591240 7.345509 7.543671 8.865745 9.419943 9.396427 4.374904 4.415574 2.736460 3.903109 3.091219 2.443780 1.756617 0.000000 5.094680 2.615235 1.019386 3.309614 4.091953 2.587148 4.928854 3.750479 4.946769 2.093360 2.602423 4.088812 4.814596 3.314106 4.618366 2.118392 3.822417 4.581164 4.462618 1.836161 3.251622 5.970594 4.934965 3.684458 4.253149 5.802179 5.397850 2.439949 2.820283 4.400254 4.751450 4.903355 5.874731 5.341990 5.183794 0.000000 1.0238044 0.2525024 0.2102862 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= 203 203 203 204 204 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8872 LenP2D= 29058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.15D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -744.876074559672 -744.230485382091 0.645589177581 -744.901605085394 -0.671119703303 -745.265177752162 -0.363572666768 -745.261455080623 0.003722671539 -745.275917236907 -0.014462156284 -745.283033821228 -0.007116584321 -745.283079579459 -0.000045758231 -745.283108299615 -0.000028720156 -745.283109966036 -0.000001666421 -745.283285386680 -0.000175420644 -745.283285479340 -0.000000092660 -745.283285284463 0.000000194877 -745.283285831941 -0.000000547478 -745.283285860129 -0.000000028188 -745.283285861059 -0.000000000930 -745.283285861128 -0.000000000070 -745.283285861179 -0.000000000051 -745.283285861147 0.000000000033 -745.283285861 19 7.418658533996e+02 -4.218693018884e+03 1.489716388436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.90468905e-02 2.28080174e+00 1.41109970e+00 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 8 7 7 7 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 0.019905508 -0.058302414 -0.050671799 0.011906766 -0.008332847 -0.017967540 0.001193950 -0.017024150 -0.016607197 -0.009442662 -0.002218385 0.004647551 0.003563499 -0.004558393 0.007649999 -0.002388887 0.008001559 0.012050469 0.003468898 -0.008376920 -0.008606984 0.001045297 0.002250586 -0.005970891 -0.006091069 -0.001109878 -0.006015482 -0.018666302 0.014491819 0.012837722 0.004150919 0.004470349 0.005521921 0.005113228 0.006227938 0.000024140 0.006719472 -0.002129640 -0.001428051 0.000182844 -0.012762615 -0.010906128 0.008793479 -0.006854182 -0.004680229 0.005559525 0.016906634 0.020030988 -0.021420410 0.056766550 0.049650734 0.000454839 0.000077496 -0.002227799 -0.001382198 0.006558320 -0.001718106 0.000196635 -0.002658361 0.000745538 0.000806515 0.000168214 -0.003685619 -0.002162672 -0.000776261 0.002561210 -0.001575603 0.003153265 0.005367373 0.000448607 -0.000732683 0.001753249 -0.000652033 0.002383965 0.001377192 -0.000231892 0.000083881 -0.000062858 -0.001128847 0.001465360 0.002713005 -0.002001857 -0.000818848 -0.000201904 -0.000125676 0.000346496 -0.001046902 -0.000718990 -0.000964535 -0.000346447 -0.000120910 0.000392880 0.000794047 -0.001079822 0.000337751 0.001500511 0.000228353 0.000416578 -0.000487221 -0.002518822 0.003589799 -0.000680391 0.000592342 -0.000755162 0.000759317 -0.002622023 0.000285833 0.003326582 0.058302414 0.012383435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -745.297695460194 -745.297745739048 -0.000050278855 -745.297745363109 0.000000375940 -745.298066391883 -0.000321028774 -745.298066503300 -0.000000111417 -745.298066327878 0.000000175421 -745.298067028116 -0.000000700237 -745.298067091902 -0.000000063787 -745.298067092616 -0.000000000714 -745.298067093062 -0.000000000446 -745.298067093045 0.000000000017 -745.298067093053 -0.000000000008 -745.298067093 12 7.415830265697e+02 -4.180211084154e+03 1.470519019126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -18.696047 -14.054323 -14.033711 -13.965521 -10.013536 -9.965544 -9.956737 -9.956472 -9.923578 -9.919828 -9.912696 -9.904932 -9.902736 -9.899880 -9.898509 -9.892606 -9.886417 -0.934487 -0.897270 -0.864132 -0.803951 -0.760223 -0.733499 -0.700473 -0.686908 -0.678411 -0.627709 -0.590201 -0.580081 -0.563517 -0.557119 -0.524673 -0.511177 -0.499351 -0.475631 -0.459626 -0.425052 -0.424799 -0.415089 -0.410332 -0.392211 -0.391167 -0.384096 -0.380730 -0.372693 -0.360664 -0.354695 -0.349756 -0.337104 -0.321089 -0.316357 -0.311222 -0.305968 -0.294482 -0.293459 -0.288420 -0.284035 -0.281114 -0.262068 -0.199175 -0.185868 -0.184360 -0.165144 -0.039116 -0.019249 0.022044 0.078122 0.080779 0.083052 0.090305 0.094077 0.097209 0.102341 0.105591 0.112290 0.116329 0.127107 0.136011 0.141477 0.146546 0.155488 0.158477 0.158880 0.167663 0.170929 0.173628 0.184236 0.186641 0.187237 0.191595 0.194383 0.200050 0.208300 0.213253 0.219381 0.223847 0.228995 0.237715 0.242891 0.260040 0.266339 0.273704 0.276238 0.281573 0.285690 0.288064 0.289007 0.294291 0.308758 0.316930 0.319121 0.328869 0.335269 0.343608 0.347931 0.359993 0.364512 0.371942 0.384719 0.395548 0.401580 0.408145 0.422333 0.426195 0.429604 0.443442 0.446542 0.456124 0.461020 0.467913 0.479447 0.489107 0.500691 0.513211 0.518646 0.529269 0.546929 0.562901 0.578142 0.606337 0.626344 0.640427 0.655180 0.669013 0.698758 0.709638 0.758031 0.777377 0.801608 0.817787 0.828837 0.833208 0.849244 0.864199 0.869207 0.885489 0.905171 0.930008 0.937722 0.952754 0.966406 0.971796 0.992231 1.001844 1.023873 1.050364 1.063184 1.074098 1.087731 1.095378 1.111955 1.113772 1.119764 1.129024 1.146366 1.154671 1.168720 1.185351 1.210326 1.215347 1.238037 1.263960 1.283859 1.330551 1.379070 1.421864 1.429231 1.449518 1.496085 1.521386 1.746527 22.368233 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0.12531 0.29774 1.17430 0.81420 0.73133 0.64734 0.87094 0.84805 0.91944 0.08647 0.12996 0.16660 1.17432 0.81423 0.73120 0.64078 0.89485 0.81814 0.92021 0.11755 0.10080 0.18519 1.17429 0.81427 0.72459 0.61595 0.88378 0.88474 0.89297 0.10586 0.12315 0.15831 1.17430 0.81426 0.72525 0.61579 0.87136 0.89362 0.89164 0.07454 0.14745 0.15587 1.17430 0.81429 0.72350 0.62295 0.88266 0.85558 0.91679 0.14988 0.06027 0.20358 1.17440 0.81392 0.75658 0.34681 0.79883 0.94466 0.81200 -0.12136 -0.02743 0.19004 1.17425 0.81419 0.72168 0.64795 0.88637 0.87619 0.91750 0.11915 0.16002 0.20545 1.17430 0.81427 0.72315 0.62913 0.85405 0.89149 0.90876 0.09272 0.12349 0.18702 1.17429 0.81427 0.72144 0.63444 0.89940 0.84892 0.90851 0.17994 0.04175 0.19429 1.17432 0.81391 0.74530 0.46664 0.90574 0.89202 0.80793 0.01641 -0.06009 0.21052 1.17424 0.81421 0.72237 0.64645 0.85024 0.91302 0.91957 0.10119 0.14711 0.20305 1.17437 0.81443 0.77833 0.16478 0.85307 0.87107 0.82256 0.00616 0.13008 0.16762 1.17450 0.81399 0.78497 0.29473 0.86307 0.87865 0.75867 0.17516 0.13280 0.18660 0.51335 0.28675 0.50323 0.19566 0.52263 0.29603 0.51186 0.26659 0.51290 0.28053 0.51174 0.27271 0.51204 0.27941 0.51306 0.28503 0.51479 0.26003 0.51268 0.29571 0.51180 0.27009 0.51011 0.25370 0.51292 0.27350 0.51487 0.27603 0.51329 0.28214 0.51463 0.27422 0.50834 0.23843 0.51006 0.26145 0.49663 0.20766 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 O N N N 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 -0.258209 -0.152141 -0.470737 -0.074010 -0.388641 -0.397275 -0.377905 -0.364099 -0.403793 0.311546 -0.522757 -0.398375 -0.417253 0.027302 -0.491440 0.217524 -0.063141 0.199899 0.301103 0.181347 0.221552 0.206575 0.215549 0.208545 0.201904 0.225184 0.191619 0.218113 0.236192 0.213583 0.209096 0.204570 0.211146 0.253235 0.228485 0.295705 0.00000 -1.21550514e+00 3.21423599e+00 8.79936224e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0895 8.1698 2.2366 9.0162 -85.3125 -111.7319 -102.0098 7.3442 0.7294 -2.7012 14.3722 -12.0472 -2.3251 7.3442 0.7294 -2.7012 -3.1957 27.2075 23.8725 -19.4174 3.9900 10.2933 1.6928 -5.2417 26.6826 -6.9743 -5209.5095 -1360.9249 -285.6676 -28.2382 6.0188 10.7589 -126.1715 12.6813 -95.8828 -1115.5940 -940.7021 -267.2823 -36.4038 27.7179 -15.7534 0 -745.2980671 5.05E-9 3.153E-5 10.6853876,-8.9567618,-1.7286259,5.4602304,0.5423116,-2.0082913 C01 [X(C13H19N3O1)] -1.2155051 3.214236 0.8799362 @ 0.000011898 0.000001748 0.000000486 -0.000085501 0.000055088 0.000046533 0.000050031 -0.000072839 0.000031506 -0.000021838 0.000091075 0.000025004 -0.000007846 -0.000046722 -0.000018063 0.000129182 -0.000071285 0.000069962 0.000022009 0.000030503 -0.000074949 -0.000039488 0.000037689 -0.000027719 -0.000038255 0.000015440 0.000004692 -0.000077339 0.000048278 0.000003832 0.000037947 0.000022777 0.000026571 -0.000002822 0.000019064 -0.000018206 0.000027515 -0.000008324 0.000018978 0.000022169 -0.000025614 0.000002172 0.000026488 -0.000036411 -0.000036917 0.000049343 -0.000044085 -0.000022309 -0.000034388 -0.000038653 -0.000055884 -0.000002877 -0.000005398 -0.000009701 0.000001812 0.000006582 0.000004538 0.000002607 0.000006064 -0.000020256 -0.000012059 0.000007229 -0.000015863 -0.000001323 -0.000007737 0.000032065 -0.000012198 0.000021980 0.000018776 -0.000003038 -0.000011654 0.000007371 0.000007800 -0.000001800 0.000027637 -0.000000068 -0.000007386 0.000004135 -0.000000262 0.000014682 0.000007767 -0.000002263 -0.000008093 -0.000007831 -0.000004134 -0.000013517 -0.000003776 -0.000001902 -0.000003259 0.000004843 -0.000000515 -0.000007739 0.000010309 -0.000007569 -0.000004019 -0.000005981 -0.000005834 -0.000006656 -0.000015532 -0.000011149 0.000006702 -0.000005551 -0.000000438 0.000016652 -0.000003052 -0.000015696 0.000019637 -0.000005586 214.15859999999992 AuxInfo=1/0/N:9,13,12,7,8,15,11,5,6,14,10,17,16,3,4,2,1/E:(4,5)(8,9)/CRV:10.3,11.3,12.3,13.3,15.2,17.1/rA:36O1NNN2CCCCCC3CCCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s3;s10;s11;s12;s10;s13s14;s2s3s4;s1s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000208786 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.15859999999992 0 1 AuxInfo=1/0/N:9,13,12,7,8,15,11,5,6,14,10,17,16,3,4,2,1/E:(4,5)(8,9)/CRV:10.3,11.3,12.3,13.3,15.2,17.1/rA:36O1NNN2CCCCCC3CCCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s3;s10;s11;s12;s10;s13s14;s2s3s4;s1s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25319.inp" -scrdir="/scratch/" chk=000208786-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208786 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 16 14 14 14 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 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000408 0.000114 0.092949 0.028572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.736475e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1222.8109776140 208 484 208 63 63 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 36 36 36 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 0 214.15859999999992 AuxInfo=1/0/N:9,13,12,7,8,15,11,5,6,14,10,17,16,3,4,2,1/E:(4,5)(8,9)/CRV:10.3,11.3,12.3,13.3,15.2,17.1/rA:36O1NNN2CCCCCC3CCCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s3;s10;s11;s12;s10;s13s14;s2s3s4;s1s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.697755 0.000000 4.075327 2.396775 0.000000 2.342800 2.354992 2.389988 0.000000 4.929834 1.483852 3.757873 2.781449 0.000000 6.071039 1.475559 2.930287 3.749235 2.486922 0.000000 5.964074 2.492980 4.733178 3.921453 1.544275 2.949288 0.000000 6.961571 2.494196 4.098073 4.678051 2.954793 1.549743 2.541825 0.000000 7.164107 2.926795 5.069180 4.945613 2.547283 2.547215 1.546604 1.546722 0.000000 3.634667 3.695488 1.409979 2.822821 4.921377 4.339848 5.934526 5.456529 6.409195 0.000000 4.963888 4.879274 2.486111 4.334523 6.233116 5.174543 7.169662 6.255183 7.422058 1.517086 0.000000 5.141439 6.174694 3.805757 5.180953 7.432306 6.617919 8.349335 7.621750 8.736473 2.528608 1.547109 0.000000 4.384852 6.482990 4.268603 5.016140 7.562177 7.193143 8.636090 8.312749 9.244084 2.867245 2.544082 1.546719 0.000000 2.408802 4.186966 2.405422 2.484751 5.110038 5.172157 6.180739 6.238501 6.948499 1.375409 2.558630 2.891063 2.545014 0.000000 2.881597 5.700997 3.815230 3.861001 6.576995 6.662963 7.633431 7.714222 8.442369 2.528765 3.033945 2.547358 1.545169 1.514697 0.000000 3.549764 1.390034 1.400978 1.332613 2.480743 2.557211 3.582296 3.642634 4.224145 2.440868 3.793336 4.954654 5.142689 2.797726 4.311283 0.000000 1.272281 3.664834 2.803067 1.415825 4.194741 4.948947 5.286583 5.920658 6.309909 2.475524 3.909704 4.370535 3.912188 1.489245 2.581215 2.392862 0.000000 5.578205 2.117246 4.346777 3.504453 1.111462 2.770199 2.186361 3.374630 2.836710 5.534131 6.789836 8.059287 8.134893 5.764556 7.218622 3.169039 4.875555 0.000000 4.071090 2.088685 3.887206 2.221094 1.100867 3.400845 2.207919 3.935419 3.516403 4.811164 6.248089 7.284778 7.217786 4.698900 6.074519 2.489387 3.547583 1.797919 0.000000 6.227877 2.145531 2.511880 4.031649 3.446986 1.103631 3.951958 2.179101 3.499491 3.848838 4.409445 5.897011 6.640139 4.907199 6.322825 2.709982 5.009828 3.774318 4.226294 0.000000 6.653222 2.114240 3.631466 4.348223 2.769299 1.111774 3.364084 2.183834 2.827887 5.010115 5.799000 7.291181 7.787553 5.829690 7.308322 3.237628 5.569772 2.587886 3.743990 1.777184 0.000000 6.447447 3.439020 5.717710 4.600354 2.172763 3.943939 1.106410 3.507205 2.194989 6.871981 8.168612 9.312501 9.493865 6.987677 8.403021 4.476434 5.941032 2.485792 2.566386 4.991475 4.172378 0.000000 5.648129 2.790842 4.658537 3.785479 2.172433 3.374269 1.107116 2.836339 2.187883 5.730803 6.963727 8.017585 8.339375 5.899488 7.285338 3.570017 5.020653 3.092037 2.490606 4.199468 4.057791 1.782955 0.000000 6.743107 2.789996 3.973280 4.601222 3.374871 2.178032 2.830799 1.107448 2.184279 5.205847 5.963162 7.213809 7.985609 5.962529 7.373976 3.632370 5.716746 4.063055 4.167317 2.485777 3.092049 3.850474 2.676442 0.000000 7.978755 3.439369 4.801475 5.683940 3.949876 2.179408 3.509103 1.107222 2.197763 6.153135 6.755837 8.170670 8.983039 7.073325 8.526716 4.557655 6.889311 4.183949 4.978191 2.502729 2.483796 4.359902 3.858311 1.787667 0.000000 7.948092 3.930930 5.950875 5.816138 3.511568 3.509144 2.196225 2.189716 1.105931 7.254056 8.223646 9.491851 10.067764 7.784662 9.250000 5.150117 7.142086 3.851430 4.370057 4.341969 3.839872 2.559356 2.513146 2.503427 2.553730 0.000000 7.709238 3.341246 5.573735 5.459940 2.832533 2.831398 2.181772 2.180720 1.110105 6.952946 7.949276 9.334353 9.791345 7.516580 9.028491 4.723561 6.860625 2.670014 3.860139 3.830094 2.658872 2.497266 3.098293 3.095133 2.497436 1.779650 0.000000 5.697135 4.906413 2.660942 4.779811 6.331659 4.942301 7.076422 5.841487 7.140317 2.164313 1.109807 2.191601 3.499898 3.359227 3.954547 4.023341 4.577076 6.934801 6.494942 4.051640 5.645174 8.133213 6.827959 5.460235 6.226191 7.852115 7.719180 0.000000 5.508095 5.155449 2.877354 4.799067 6.522296 5.330287 7.578895 6.562935 7.745850 2.156075 1.110396 2.185680 2.912264 3.175364 3.612831 4.177867 4.455618 6.913391 6.601403 4.525831 5.761521 8.560795 7.523186 6.439320 6.972067 8.618357 8.135028 1.779936 0.000000 5.196610 6.345915 4.086308 5.310150 7.559562 6.811910 8.314129 7.629531 8.727541 2.893467 2.181500 1.107664 2.178715 3.130484 2.769671 5.141949 4.493609 8.307427 7.387583 6.122161 7.611713 9.279851 7.844500 7.073460 8.207885 9.385132 9.434978 2.445802 3.086041 0.000000 6.204041 7.041029 4.645434 6.214114 8.359682 7.333114 9.275211 8.345352 9.550513 3.471824 2.181767 1.106128 2.197718 3.952639 3.512716 5.889332 5.440441 8.935015 8.279009 6.511394 7.949804 10.265538 8.976161 7.956960 8.788767 10.300964 10.113579 2.586977 2.437067 1.782214 0.000000 4.709647 6.584282 4.417790 5.225130 7.663282 7.252281 8.865699 8.510443 9.435672 3.126875 2.767734 2.178266 1.108746 2.928372 2.184351 5.295986 4.211192 8.096333 7.351431 6.697802 7.701768 9.703444 8.702527 8.320560 9.139114 10.333790 9.868717 3.823544 2.699517 3.091190 2.543657 0.000000 5.013356 7.533073 5.334758 5.955938 8.575057 8.263906 9.615045 9.337345 10.262516 3.925605 3.505302 2.188941 1.106187 3.484392 2.186099 6.177219 4.749344 9.176709 8.174345 7.702478 8.883309 10.455200 9.256990 8.952413 10.012095 11.054889 10.844374 4.349189 3.870329 2.539845 2.505667 1.779640 0.000000 2.621914 6.119697 4.477231 4.080181 6.826943 7.202900 7.984314 8.320112 8.911878 3.318384 3.946657 3.507667 2.204418 2.138517 1.105617 4.753230 2.718418 7.378968 6.202390 6.972819 7.750424 8.652435 7.703056 8.068303 9.177002 9.761697 9.427445 4.940013 4.334088 3.829942 4.367118 2.461830 2.619469 0.000000 3.011631 6.143554 4.373602 4.231526 6.946844 7.137057 7.840896 8.018074 8.706928 3.160130 3.642191 2.942694 2.193767 2.146424 1.109289 4.777625 2.936389 7.706151 6.391408 6.826300 7.892192 8.591240 7.345509 7.543670 8.865744 9.419943 9.396426 4.374904 4.415574 2.736460 3.903109 3.091219 2.443781 1.756617 0.000000 5.094679 2.615234 1.019385 3.309613 4.091953 2.587147 4.928854 3.750479 4.946768 2.093360 2.602424 4.088813 4.814596 3.314106 4.618367 2.118392 3.822417 4.581163 4.462617 1.836160 3.251622 5.970593 4.934965 3.684458 4.253148 5.802179 5.397850 2.439950 2.820284 4.400255 4.751450 4.903355 5.874731 5.341990 5.183794 0.000000 C13H19N3O 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 0 214.15859999999992 AuxInfo=1/0/N:9,13,12,7,8,15,11,5,6,14,10,17,16,3,4,2,1/E:(4,5)(8,9)/CRV:10.3,11.3,12.3,13.3,15.2,17.1/rA:36O1NNN2CCCCCC3CCCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s3;s10;s11;s12;s10;s13s14;s2s3s4;s1s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0238045 0.2525024 0.2102862 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= 9870 NPrTT= 49869 LenC2= 8872 LenP2D= 29058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.15D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -744.887249845932 -743.906247462752 0.981002383180 -744.888177631447 -0.981930168695 -745.288789122952 -0.400611491505 -745.292460638389 -0.003671515437 -745.296800735616 -0.004340097228 -745.297282657932 -0.000481922316 -745.297727762939 -0.000445105007 -745.297892234594 -0.000164471654 -745.297959708131 -0.000067473537 -745.297964367911 -0.000004659781 -745.297859287097 0.000105080814 -745.297859564034 -0.000000276937 -745.297859917685 -0.000000353651 -745.297860167650 -0.000000249964 -745.297860195809 -0.000000028160 -745.297860200875 -0.000000005066 -745.297860201036 -0.000000000161 -745.297860201057 -0.000000000022 -745.297860201042 0.000000000015 -745.297860201 20 7.415840080517e+02 -4.180212798838e+03 1.470519952972e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812855. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.14D-15 1.00D-09 XBig12= 3.23D+02 1.13D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 1.05D+02 2.22D+00. 108 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 2.77D-01 3.84D-02. 108 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 9.44D-05 6.81D-04. 59 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 1.22D-08 1.06D-05. 8 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 1.68D-12 1.44D-07. 2 vectors produced by pass 6 Test12= 9.14D-15 1.00D-09 XBig12= 6.93D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 501 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.955 11.742 169.346 5.606 3.935 105.944 322.220 56.395 364.366 20.404 20.235 182.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2291.300S Thu Nov 9 16:45:28 2017 -18.69603 -14.05430 -14.03366 -13.96550 -10.01351 -9.96553 -9.95672 -9.95645 -9.92356 -9.91983 -9.91268 -9.90493 -9.90274 -9.89986 -9.89850 -9.89260 -9.88641 -0.93447 -0.89726 -0.86411 -0.80394 -0.76021 -0.73349 -0.70047 -0.68691 -0.67841 -0.62770 -0.59020 -0.58008 -0.56351 -0.55711 -0.52466 -0.51117 -0.49934 -0.47561 -0.45960 -0.42504 -0.42479 -0.41509 -0.41032 -0.39221 -0.39116 -0.38410 -0.38073 -0.37269 -0.36066 -0.35469 -0.34976 -0.33710 -0.32109 -0.31635 -0.31121 -0.30597 -0.29448 -0.29346 -0.28842 -0.28403 -0.28111 -0.26206 -0.19916 -0.18586 -0.18435 -0.16513 -0.03911 -0.01924 0.02206 0.07814 0.08080 0.08308 0.09034 0.09409 0.09722 0.10235 0.10560 0.11231 0.11634 0.12711 0.13603 0.14149 0.14656 0.15551 0.15849 0.15889 0.16768 0.17095 0.17366 0.18425 0.18665 0.18725 0.19161 0.19438 0.20005 0.20832 0.21329 0.21942 0.22386 0.22901 0.23775 0.24293 0.26007 0.26637 0.27376 0.27627 0.28160 0.28579 0.28809 0.28906 0.29431 0.30880 0.31699 0.31917 0.32890 0.33533 0.34370 0.34796 0.36001 0.36452 0.37197 0.38475 0.39560 0.40160 0.40818 0.42237 0.42625 0.42963 0.44349 0.44656 0.45613 0.46108 0.46793 0.47946 0.48913 0.50069 0.51321 0.51865 0.52931 0.54695 0.56293 0.57816 0.60634 0.62635 0.64043 0.65523 0.66900 0.69880 0.70967 0.75807 0.77742 0.80166 0.81789 0.82886 0.83325 0.84924 0.86420 0.86923 0.88551 0.90518 0.93002 0.93774 0.95276 0.96639 0.97181 0.99223 1.00188 1.02390 1.05038 1.06321 1.07414 1.08774 1.09543 1.11197 1.11380 1.11977 1.12903 1.14639 1.15468 1.16873 1.18536 1.21033 1.21538 1.23805 1.26397 1.28385 1.33058 1.37913 1.42187 1.42925 1.44952 1.49614 1.52147 1.74654 22.36825 22.44560 22.47523 22.54963 22.56530 22.58701 22.59447 22.61203 22.64810 22.65905 22.66449 22.68379 22.76190 31.47491 31.53219 31.57944 41.60798 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 O N N N 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 -0.258223 -0.152124 -0.470940 -0.074226 -0.388686 -0.397075 -0.377928 -0.364197 -0.403847 0.311842 -0.522856 -0.398697 -0.416946 0.027165 -0.491590 0.218193 -0.063025 0.199820 0.301052 0.181282 0.221455 0.206605 0.215557 0.208505 0.201890 0.225215 0.191638 0.218126 0.236190 0.213641 0.209149 0.204490 0.211107 0.253238 0.228509 0.295690 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 N N N C C C C C C C C C C C C C -0.258223 -0.152124 -0.175250 -0.074226 0.112187 0.005661 0.044234 0.046198 0.013006 0.311842 -0.068540 0.024093 -0.001349 0.027165 -0.009843 0.218193 -0.063025 0.00000 -1.13693178e+00 -3.35295077e+00 -2.22266555e-01 2.21955121e+02 1.17419913e+01 1.69345895e+02 5.60610374e+00 3.93519837e+00 1.05944381e+02 -33.3958 -9.5845 -5.6225 -0.0007 0.0004 0.0005 7.6439 16.4267 59.1039 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.5242 10.6666 59.1020 98.8741 117.3408 159.0648 168.6343 207.1620 242.5556 272.7187 279.2426 291.8288 320.9792 376.2608 385.8186 435.4760 441.3230 457.5020 493.1257 511.1346 515.1722 529.8569 560.6973 602.7543 651.8099 683.3492 709.5403 747.5576 799.3710 810.4116 824.8003 839.4709 844.6060 863.9628 898.6656 904.0619 917.0451 944.2719 954.9857 978.4844 1006.0458 1037.7607 1073.9533 1082.4280 1092.1065 1100.3233 1123.8025 1126.3560 1133.4238 1151.1525 1162.7573 1174.4739 1201.9059 1233.2223 1239.9855 1246.1145 1255.5168 1271.4134 1277.2117 1284.6586 1328.9876 1334.5464 1336.6505 1341.6704 1342.6412 1347.6215 1351.1794 1358.8346 1362.2997 1424.7263 1432.4515 1453.4244 1455.0008 1459.8729 1463.8169 1466.9306 1469.2733 1470.2052 1474.6739 1481.1994 1547.7912 1595.1592 1668.7310 2946.0298 2950.0360 2952.3749 2969.1897 2974.3553 2979.9502 2984.7355 2985.0740 2992.2862 3003.4394 3038.3245 3039.3961 3044.8287 3047.4794 3054.1902 3055.4383 3059.7881 3089.2241 3553.7572 3.2531 3.4897 3.7024 2.9919 3.5108 4.9747 3.2254 2.4901 2.3259 4.1458 2.2834 4.0901 2.1517 2.9437 1.9040 2.9433 3.2933 3.6885 2.2526 1.3668 3.4717 3.5461 3.5808 3.2125 3.5403 10.5845 4.1223 5.4655 1.6333 3.0163 1.5999 2.6147 1.5828 2.7118 2.5511 1.5128 2.6250 1.3357 3.4380 2.3834 2.6011 2.2653 2.2928 1.8422 1.8521 1.9837 2.2233 2.6921 1.1658 1.2548 1.4545 2.2162 2.8280 1.5537 1.4925 1.5168 1.3676 1.4642 1.5689 1.3870 1.2658 1.3956 1.3577 1.4539 1.5013 1.4473 1.6865 1.6611 1.3985 3.4830 4.7355 1.1123 1.1035 1.0845 1.0864 1.0843 1.0916 1.1028 1.0939 1.1193 5.7102 5.3606 6.9086 1.0694 1.0696 1.0590 1.0641 1.0683 1.0623 1.0607 1.0694 1.0613 1.0916 1.0922 1.0962 1.0992 1.0997 1.1039 1.0962 1.1013 1.0937 1.0764 0.0011 0.0002 0.0076 0.0172 0.0285 0.0742 0.0540 0.0630 0.0806 0.1817 0.1049 0.2052 0.1306 0.2455 0.1670 0.3289 0.3779 0.4549 0.3227 0.2104 0.5429 0.5866 0.6633 0.6877 0.8862 2.9121 1.2228 1.7996 0.6149 1.1672 0.6413 1.0856 0.6652 1.1926 1.2139 0.7285 1.3006 0.7017 1.8474 1.3445 1.5511 1.4373 1.5581 1.2717 1.3015 1.4151 1.6544 2.0123 0.8824 0.9797 1.1586 1.8011 2.4070 1.3922 1.3521 1.3877 1.2702 1.3945 1.5079 1.3487 1.3172 1.4645 1.4292 1.5419 1.5945 1.5487 1.8142 1.8071 1.5291 4.1655 5.7250 1.3843 1.3764 1.3618 1.3715 1.3747 1.3884 1.4044 1.4016 1.4468 8.0598 8.0366 11.3348 5.4683 5.4843 5.4387 5.5275 5.5684 5.5581 5.5673 5.6143 5.5990 5.8016 5.9406 5.9665 6.0041 6.0175 6.0670 6.0295 6.0748 6.1494 8.0097 1.8030 1.1626 0.1453 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