Gaussian 09 GINC-KIMIK2132 CBGUSER 000036835 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.1518999999999 0 1 AuxInfo=1/0/N:8,9,16,14,15,12,13,6,7,4,5,11,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,16.1/rA:34O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s4;s5;s1s2s3;s3;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6388.inp" -scrdir="/scratch/" chk=000036835.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036835 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 16 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 10 4 5 10 10 11 29 6 8 17 7 9 18 7 19 20 21 22 23 24 25 26 27 28 12 13 14 30 15 31 16 32 16 33 34 1.2328 1.4748 1.4694 1.4053 1.3944 1.4169 1.014 1.5321 1.53 1.0953 1.5299 1.5294 1.096 1.524 1.0968 1.094 1.0967 1.094 1.0953 1.0954 1.0929 1.0944 1.095 1.0954 1.3928 1.393 1.3948 1.087 1.3948 1.0799 1.3947 1.0861 1.3948 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 10 10 11 2 2 2 6 6 8 2 2 2 7 7 9 4 4 4 7 7 19 5 5 5 6 6 21 4 4 4 23 23 24 5 5 5 26 26 27 1 1 2 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 2 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 10 10 11 29 29 6 8 17 8 17 17 7 9 18 9 18 18 7 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 3 3 12 13 13 14 30 30 15 31 31 16 32 32 16 33 33 15 34 34 111.0514 127.7487 121.1916 127.8811 118.0576 114.0559 103.9508 111.6979 109.6347 111.1545 110.5748 109.7107 104.3767 111.5592 109.206 111.5686 111.0431 109.02 103.3532 109.8028 113.6002 109.5685 112.7044 107.7432 103.259 109.8543 113.6171 109.6317 112.6808 107.7333 110.3885 111.543 112.4958 107.9393 107.4168 106.8329 111.3573 110.6029 111.6936 107.625 107.2138 108.17 121.2727 124.6872 114.0376 119.8495 119.8613 120.2892 119.8593 120.8593 119.2815 119.8456 124.8894 115.2648 119.9954 120.0139 119.9907 120.0028 120.087 119.9102 120.0078 119.9938 119.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 10 4 4 4 10 10 10 4 4 5 5 11 11 29 29 10 10 29 29 2 2 2 8 8 8 17 17 17 2 2 2 6 6 6 17 17 17 2 2 2 9 9 9 18 18 18 2 2 2 7 7 7 18 18 18 4 4 4 19 19 19 20 20 20 3 3 13 13 3 3 12 12 11 11 30 30 11 11 31 31 12 12 32 32 13 13 33 33 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 8 17 6 8 17 7 9 18 7 9 18 1 3 1 3 1 2 1 2 12 13 12 13 7 19 20 7 19 20 7 19 20 23 24 25 23 24 25 23 24 25 6 21 22 6 21 22 6 21 22 26 27 28 26 27 28 26 27 28 5 21 22 5 21 22 5 21 22 14 30 14 30 15 31 15 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 34 -12.249 107.6886 -130.4842 168.8016 -71.2609 50.5663 -11.2056 109.4129 -130.0097 167.8234 -71.5581 49.0193 -179.9897 -0.5365 1.1564 -179.3904 -2.3841 178.1843 176.7115 -2.7201 -178.2616 1.7092 2.6124 -177.4168 30.7598 -86.0705 153.2133 -89.5454 153.6244 32.9082 148.3454 31.5151 -89.2011 -176.3429 -56.343 63.6874 -60.7358 59.2641 179.2944 61.8737 -178.1264 -58.0961 30.1631 -86.7137 152.5342 -90.4492 152.674 31.922 147.7104 30.8336 -89.9185 64.0969 -176.2774 -55.7406 -179.5913 -59.9656 60.5712 -56.5894 63.0363 -176.4269 -37.6331 79.4008 -160.6281 79.3624 -163.6038 -43.6327 -160.6821 -43.6482 76.3228 179.9808 0.0012 0.0102 -179.9694 -179.9694 0.2085 0.0013 -179.8208 -0.0114 179.9953 179.9685 -0.0247 -0.0115 -179.9528 179.8271 -0.1141 0.0012 179.9915 179.9944 -0.0152 0.0103 -179.98 179.9517 -0.0387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7994 LenP2D= 26370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.05D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00327 0.00535 0.00598 0.00765 0.01458 0.01562 0.01692 0.01925 0.01969 0.02157 0.02157 0.02158 0.02158 0.02163 0.02164 0.02172 0.02178 0.02878 0.03039 0.04121 0.04309 0.04937 0.04949 0.05431 0.05447 0.05549 0.05646 0.05671 0.05694 0.05845 0.06355 0.06554 0.06922 0.06980 0.07062 0.09884 0.13145 0.14082 0.14430 0.15781 0.15903 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16023 0.16077 0.16212 0.18048 0.19407 0.21889 0.21994 0.23024 0.23653 0.24199 0.24966 0.26443 0.27880 0.28568 0.29225 0.29985 0.30178 0.33894 0.34039 0.34061 0.34084 0.34166 0.34185 0.34209 0.34239 0.34282 0.34313 0.34350 0.34388 0.34698 0.34817 0.35191 0.35228 0.35261 0.35472 0.35857 0.38642 0.42170 0.42407 0.43412 0.45389 0.46143 0.46266 0.46506 0.46696 0.49976 0.58188 0.83089 RFO step: Lambda=-1.03132598D-07. 1 2 3 0.00195069 0.00000214 0.00000000 0.00000140 0.00000082 0.00000082 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 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 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 2.40610 2.81910 2.82957 2.63285 2.66445 2.68596 1.92904 2.93435 2.93009 2.09986 2.93136 2.91988 2.08822 2.92986 2.08824 2.08490 2.08899 2.08399 2.08937 2.08697 2.08760 2.08324 2.08971 2.08932 2.69019 2.68683 2.66290 2.07626 2.66775 2.06193 2.67316 2.07108 2.67195 2.07150 2.06961 1.97852 2.21951 2.08397 2.23301 2.04783 2.00214 1.78429 1.96940 1.92288 1.95819 1.91495 1.91090 1.78722 1.95342 1.89364 1.97850 1.95584 1.89286 1.80875 1.92118 1.94968 1.92293 1.97420 1.88666 1.81380 1.92797 1.94877 1.92594 1.96416 1.88342 1.92432 1.92669 1.95772 1.88990 1.88861 1.87450 1.91956 1.91959 1.94233 1.88872 1.90083 1.89174 2.12587 2.15365 2.00361 2.04183 2.15883 2.08253 2.10421 2.09011 2.08886 2.08312 2.07790 2.12217 2.09987 2.08496 2.09836 2.12002 2.07252 2.09064 2.07661 2.10178 2.10480 -0.23740 1.86944 -2.27211 2.95717 -1.21918 0.92247 -0.17410 1.95072 -2.24450 2.91904 -1.23933 0.84864 3.01997 -0.13306 -0.06579 3.06437 -0.03413 3.11910 3.08418 -0.04578 -3.13646 0.00434 0.02790 -3.11448 0.55144 -1.50468 2.68241 -1.56315 2.66391 0.56782 2.59187 0.53574 -1.56035 3.06092 -1.13487 0.95489 -1.21788 0.86952 2.95928 0.91260 3.00000 -1.19343 0.51588 -1.54977 2.63742 -1.59170 2.62584 0.52985 2.54184 0.47619 -1.61980 1.00453 3.08303 -1.10351 3.01536 -1.18933 0.90732 -1.08390 0.99459 3.09125 -0.67494 1.39210 -2.78620 1.37997 -2.83618 -0.73128 -2.78948 -0.72244 1.38245 3.14060 -0.00102 -0.00024 3.14132 -3.13920 0.00446 0.00159 -3.13794 -0.00105 3.14105 3.14057 -0.00051 -0.00168 3.14149 3.13778 -0.00223 0.00098 -3.14155 -3.14113 -0.00047 0.00040 -3.14026 3.14039 -0.00026 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00004 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00005 -0.00003 -0.00001 -0.00003 0.00004 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00100 -0.00069 -0.00085 0.00286 0.00317 0.00302 0.00128 0.00144 0.00136 -0.00225 -0.00209 -0.00217 -0.00280 -0.00347 0.00126 0.00059 -0.00092 -0.00024 -0.00239 -0.00171 -0.00049 -0.00061 0.00095 0.00083 0.00026 0.00034 0.00043 0.00004 0.00012 0.00021 0.00038 0.00047 0.00055 -0.00085 -0.00084 -0.00072 -0.00070 -0.00069 -0.00057 -0.00097 -0.00096 -0.00084 -0.00104 -0.00122 -0.00105 -0.00101 -0.00119 -0.00102 -0.00102 -0.00120 -0.00103 0.00022 0.00037 0.00043 0.00030 0.00045 0.00051 0.00027 0.00041 0.00047 0.00046 0.00056 0.00047 0.00027 0.00037 0.00028 0.00039 0.00049 0.00040 -0.00018 -0.00018 -0.00006 -0.00006 0.00020 0.00039 0.00008 0.00027 0.00000 -0.00005 0.00000 -0.00005 -0.00003 -0.00002 -0.00023 -0.00021 0.00005 0.00003 0.00010 0.00009 -0.00003 -0.00002 -0.00004 -0.00003 2.40608 2.81910 2.82962 2.63295 2.66445 2.68599 1.92907 2.93431 2.93001 2.09994 2.93147 2.91981 2.08829 2.93001 2.08827 2.08494 2.08901 2.08402 2.08943 2.08699 2.08760 2.08328 2.08973 2.08935 2.69020 2.68685 2.66295 2.07628 2.66779 2.06195 2.67317 2.07110 2.67200 2.07152 2.06962 1.97865 2.21940 2.08378 2.23289 2.04771 2.00235 1.78422 1.96951 1.92309 1.95843 1.91477 1.91060 1.78726 1.95331 1.89367 1.97866 1.95574 1.89284 1.80880 1.92100 1.94965 1.92290 1.97433 1.88669 1.81398 1.92793 1.94870 1.92603 1.96409 1.88334 1.92425 1.92684 1.95733 1.88987 1.88874 1.87472 1.91948 1.91970 1.94224 1.88882 1.90076 1.89178 2.12597 2.15374 2.00341 2.04187 2.15876 2.08255 2.10419 2.09015 2.08884 2.08311 2.07787 2.12221 2.09989 2.08492 2.09837 2.12003 2.07251 2.09064 2.07659 2.10179 2.10481 -0.23840 1.86875 -2.27295 2.96004 -1.21600 0.92548 -0.17281 1.95215 -2.24313 2.91679 -1.24142 0.84647 3.01717 -0.13653 -0.06453 3.06496 -0.03505 3.11886 3.08179 -0.04749 -3.13695 0.00373 0.02885 -3.11365 0.55170 -1.50434 2.68284 -1.56311 2.66404 0.56803 2.59225 0.53621 -1.55980 3.06007 -1.13570 0.95418 -1.21858 0.86883 2.95871 0.91163 2.99904 -1.19427 0.51484 -1.55099 2.63638 -1.59271 2.62465 0.52883 2.54082 0.47499 -1.62083 1.00475 3.08339 -1.10308 3.01566 -1.18888 0.90783 -1.08363 0.99501 3.09172 -0.67448 1.39266 -2.78572 1.38024 -2.83581 -0.73100 -2.78909 -0.72196 1.38285 3.14043 -0.00120 -0.00030 3.14126 -3.13900 0.00485 0.00166 -3.13767 -0.00106 3.14099 3.14057 -0.00057 -0.00172 3.14147 3.13756 -0.00244 0.00102 -3.14152 -3.14103 -0.00039 0.00037 -3.14027 3.14035 -0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000013 0.009435 0.001951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.516421e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 10 4 5 10 10 11 29 6 8 17 7 9 18 7 19 20 21 22 23 24 25 26 27 28 12 13 14 30 15 31 16 32 16 33 34 1.2733 1.4918 1.4973 1.3932 1.41 1.4213 1.0208 1.5528 1.5505 1.1112 1.5512 1.5451 1.105 1.5504 1.1051 1.1033 1.1054 1.1028 1.1056 1.1044 1.1047 1.1024 1.1058 1.1056 1.4236 1.4218 1.4091 1.0987 1.4117 1.0911 1.4146 1.096 1.4139 1.0962 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 10 10 11 2 2 2 6 6 8 2 2 2 7 7 9 4 4 4 7 7 19 5 5 5 6 6 21 4 4 4 23 23 24 5 5 5 26 26 27 1 1 2 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 2 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 10 10 11 29 29 6 8 17 8 17 17 7 9 18 9 18 18 7 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 3 3 12 13 13 14 30 30 15 31 31 16 32 32 16 33 33 15 34 34 113.3611 127.1688 119.4026 127.9422 117.3319 114.714 102.2325 112.8382 110.173 112.1958 109.7185 109.4865 102.4 111.923 108.4976 113.3599 112.0615 108.4526 103.6336 110.0756 111.7082 110.1756 113.1134 108.0974 103.9232 110.4644 111.6563 110.3484 112.5382 107.9121 110.2553 110.3913 112.1688 108.2836 108.2093 107.4009 109.9828 109.9846 111.2873 108.2155 108.9096 108.3889 121.8033 123.3948 114.7985 116.9881 123.6918 119.3201 120.5626 119.7543 119.6831 119.3539 119.0548 121.5911 120.3137 119.4591 120.2271 121.4685 118.7467 119.7848 118.9811 120.4229 120.596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 10 10 10 4 4 4 10 10 10 4 4 5 5 11 11 29 29 10 10 29 29 2 2 2 8 8 8 17 17 17 2 2 2 6 6 6 17 17 17 2 2 2 9 9 9 18 18 18 2 2 2 7 7 7 18 18 18 4 4 4 19 19 19 20 20 20 3 3 13 13 3 3 12 12 11 11 30 30 11 11 31 31 12 12 32 32 13 13 33 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 8 17 6 8 17 7 9 18 7 9 18 1 3 1 3 1 2 1 2 12 13 12 13 7 19 20 7 19 20 7 19 20 23 24 25 23 24 25 23 24 25 6 21 22 6 21 22 6 21 22 26 27 28 26 27 28 26 27 28 5 21 22 5 21 22 5 21 22 14 30 14 30 15 31 15 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 -13.602 107.1108 -130.1822 169.4336 -69.8536 52.8534 -9.975 111.7679 -128.6003 167.2486 -71.0085 48.6233 173.0315 -7.6236 -3.7695 175.5754 -1.9555 178.7114 176.7103 -2.6228 -179.7062 0.2488 1.5986 -178.4465 31.5954 -86.2118 153.6907 -89.5617 152.631 32.5336 148.503 30.6957 -89.4017 175.3777 -65.023 54.7114 -69.7794 49.8199 169.5543 52.2881 171.8874 -68.3782 29.5576 -88.7952 151.1132 -91.1976 150.4496 30.3581 145.6367 27.2839 -92.8076 57.5553 176.6443 -63.2264 172.7673 -68.1437 51.9855 -62.103 56.9861 177.1153 -38.6713 79.7613 -159.6372 79.0664 -162.501 -41.8995 -159.8256 -41.393 79.2085 179.9432 -0.0586 -0.0138 179.9844 -179.8631 0.2555 0.0908 -179.7905 -0.0604 179.9688 179.9414 -0.0294 -0.0965 179.9942 179.7817 -0.1275 0.0559 -179.9976 -179.9735 -0.0271 0.0229 -179.9234 179.9313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:8,9,16,14,15,12,13,6,7,4,5,11,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,16.1/rA:34O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s4;s5;s1s2s3;s3;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300770 0.000000 2.328215 2.348545 0.000000 3.690467 1.474829 2.878234 0.000000 2.813762 1.469395 3.725506 2.427162 0.000000 4.629582 2.368989 4.323079 1.532137 2.394307 0.000000 4.261150 2.369807 4.681007 2.397639 1.529879 1.524029 0.000000 4.370444 2.486898 3.227414 1.530032 3.417965 2.525950 3.183830 0.000000 3.156352 2.479846 4.399301 3.431979 1.529367 3.196565 2.529771 4.715684 0.000000 1.232802 1.405347 1.394366 2.586090 2.504609 3.741944 3.710247 3.264315 3.162241 0.000000 2.968142 3.716840 1.416907 4.274910 5.012347 5.735904 6.065719 4.448097 5.561387 2.525495 0.000000 4.346290 4.758278 2.431464 4.966927 6.156104 6.478646 7.035707 4.916803 6.757385 3.758637 1.392804 0.000000 2.809264 4.353932 2.431773 5.244328 5.403710 6.601784 6.670415 5.514538 5.776831 2.968805 1.392994 2.416079 0.000000 5.299445 6.055394 3.707386 6.353057 7.404307 7.862528 8.367013 6.265215 7.931936 4.934469 2.412449 1.394830 2.789835 0.000000 4.133501 5.743064 3.707501 6.572139 6.791609 7.964248 8.062225 6.744354 7.115175 4.362919 2.412433 2.789634 1.394815 2.415934 0.000000 5.213542 6.468169 4.202443 7.044222 7.677006 8.517373 8.817835 7.064486 8.086773 5.177043 2.785536 2.415776 2.415943 1.394733 1.394838 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H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13241 0.85929 0.96469 0.84739 1.29855 1.04639 1.07695 0.42755 0.23186 0.39524 1.15915 0.83107 0.81411 0.71169 0.94613 0.95517 1.19309 0.11262 0.09557 0.42405 1.15905 0.83117 0.81520 0.75516 0.96843 1.00106 1.17822 0.14191 0.18528 0.46967 1.17435 0.81414 0.73520 0.54913 0.89648 0.79340 0.91219 0.07673 0.01224 0.11899 1.17434 0.81414 0.73750 0.52675 0.79396 0.87468 0.93387 0.00705 0.00041 0.15160 1.17424 0.81416 0.72461 0.63783 0.85809 0.90961 0.91781 0.09355 0.20133 0.17829 1.17424 0.81418 0.72458 0.63454 0.90497 0.87177 0.91095 0.18451 0.11154 0.17793 1.17422 0.81428 0.72722 0.67321 0.92784 0.90320 0.89776 0.23586 0.18714 0.16786 1.17422 0.81428 0.72735 0.67857 0.93570 0.90568 0.88732 0.24437 0.19871 0.16786 1.17438 0.81440 0.78834 0.11345 0.86006 0.86870 0.80589 0.09771 0.05956 0.14880 1.17435 0.81405 0.76941 0.25880 0.81726 0.95883 0.82094 -0.10228 -0.16475 0.17360 1.17428 0.81410 0.74591 0.52428 0.92869 0.91450 0.81586 0.11943 0.16383 0.26157 1.17429 0.81406 0.75213 0.52865 0.94261 0.93423 0.78012 0.02000 0.15803 0.22882 1.17438 0.81413 0.75676 0.49808 0.92373 0.92944 0.77075 0.01758 0.09193 0.23222 1.17439 0.81407 0.75577 0.52406 0.93122 0.93029 0.75991 -0.00073 0.11707 0.23974 1.17436 0.81416 0.75350 0.50855 0.94218 0.90792 0.78287 0.15640 -0.01529 0.23362 0.52581 0.24121 0.52093 0.21762 0.51868 0.24597 0.51762 0.24647 0.51947 0.25073 0.51738 0.24194 0.51409 0.26518 0.51313 0.24851 0.51742 0.26268 0.51120 0.21552 0.51515 0.27351 0.51522 0.27304 0.50408 0.18536 0.52067 0.25675 0.51048 0.17503 0.52075 0.25088 0.52090 0.24900 0.52088 0.25013 2.7556 3.6665 0.8042 4.6565 -83.4462 -93.8904 -98.9866 1.6730 -0.1789 1.5764 8.6615 -1.7827 -6.8789 1.6730 -0.1789 1.5764 -27.8438 7.0126 -2.6709 -19.2654 -4.5526 -3.2860 5.3139 -1.6698 3.7114 -6.4323 -4703.4406 -1039.9066 -256.9290 -1.4757 -9.3220 12.4585 20.9935 -6.9886 10.1963 -945.7252 -937.3394 -226.9279 34.8244 -4.9840 3.1846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:8,9,16,14,15,12,13,6,7,4,5,11,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,16.1/rA:34O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s4;s5;s1s2s3;s3;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330678 0.000000 2.363345 2.361569 0.000000 3.732589 1.491803 2.892014 0.000000 2.809270 1.497344 3.750501 2.497795 0.000000 4.664067 2.370286 4.334871 1.552791 2.442835 0.000000 4.263568 2.376095 4.709991 2.439239 1.551211 1.550416 0.000000 4.396656 2.534798 3.306709 1.550536 3.508445 2.575736 3.250873 0.000000 3.179864 2.521326 4.392265 3.534476 1.545134 3.286630 2.587355 4.830072 0.000000 1.273252 1.393244 1.409968 2.584194 2.496306 3.733251 3.698395 3.286045 3.162814 0.000000 2.985504 3.730656 1.421349 4.292923 5.028689 5.753328 6.094144 4.523884 5.536027 2.544149 0.000000 4.387681 4.761421 2.425554 4.953691 6.175543 6.465699 7.060298 4.991788 6.718771 3.778494 1.423588 0.000000 2.901394 4.450538 2.506761 5.335876 5.493352 6.699126 6.768445 5.614979 5.842687 3.077828 1.421810 2.455703 0.000000 5.383000 6.090041 3.729215 6.358086 7.456434 7.870068 8.418703 6.338304 7.927723 4.993461 2.460154 1.409146 2.836476 0.000000 4.262703 5.847990 3.774416 6.654457 6.903381 8.059147 8.175076 6.832412 7.203539 4.484813 2.445882 2.810972 1.411713 2.436886 0.000000 5.343556 6.559227 4.266404 7.105553 7.781546 8.587340 8.921817 7.158459 8.149748 5.290172 2.846999 2.449270 2.464986 1.414573 1.413933 0.000000 4.109230 2.145593 2.765141 1.111200 3.304889 2.193231 3.363153 2.188249 4.004084 2.881449 4.060683 4.497907 5.248302 5.897811 6.480433 6.771322 0.000000 2.622273 2.124396 4.053140 3.273460 1.105038 3.366053 2.216989 3.935872 2.165508 2.701962 5.184006 6.432417 5.427869 7.629342 6.807213 7.801990 4.165924 0.000000 4.991053 2.838529 4.663898 2.193241 2.839453 1.105051 2.192429 3.482022 3.148260 4.100957 6.043866 6.725011 6.983636 8.112195 8.324224 8.836258 2.372063 3.902037 0.000000 5.636871 3.322659 5.104487 2.212629 3.423313 1.103282 2.227999 2.667534 4.337968 4.652620 6.500436 7.070338 7.535736 8.477310 8.864197 9.295656 2.752895 4.225463 1.787682 0.000000 4.616130 2.872584 5.057814 2.844152 2.197117 2.194935 1.105444 3.109059 3.484973 4.088825 6.399698 7.345551 7.054531 8.683542 8.438288 9.179456 3.904161 2.402416 3.092624 2.476471 0.000000 5.018458 3.318305 5.671488 3.415882 2.210213 2.220516 1.102802 4.301625 2.676338 4.594801 7.044259 8.039896 7.654441 9.392761 9.065818 9.861716 4.212316 2.799015 2.466394 2.733126 1.785513 0.000000 5.436487 3.481503 4.090121 2.194001 4.415103 2.908963 3.896235 1.105646 5.652019 4.267416 5.231689 5.450533 6.441403 6.773589 7.584477 7.745411 2.480396 4.942455 3.712703 2.621203 3.755801 4.841900 0.000000 4.593696 2.842855 4.007660 2.194787 3.409302 2.752876 2.961262 1.104375 4.886307 3.685526 5.210314 5.821251 6.131672 7.126661 7.376992 7.826550 3.103822 3.614488 3.819186 2.737458 2.461355 3.983001 1.791154 0.000000 4.127043 2.792111 2.754112 2.217482 3.989441 3.539704 4.086584 1.104713 5.283775 3.051918 3.754928 4.141009 4.849519 5.423649 5.973223 6.232181 2.611655 4.253931 4.362750 3.754193 3.929605 5.177690 1.790588 1.780377 0.000000 2.579513 2.759288 4.088245 4.011894 2.183331 4.122040 3.530524 5.270399 1.102402 2.880983 5.023800 6.278652 5.123296 7.375334 6.425129 7.449356 4.350119 2.513209 3.986728 5.211928 4.333839 3.750571 6.164372 5.416266 5.516425 0.000000 3.968340 3.471688 5.431576 4.428435 2.185912 3.916166 2.906576 5.630712 1.105826 4.134969 6.548687 7.774622 6.745439 8.961389 8.089723 9.111375 4.994773 2.481435 3.784488 4.861966 3.695452 2.620131 6.442826 5.517437 6.151369 1.788932 0.000000 3.877135 2.824792 4.594403 3.463744 2.202326 3.038488 2.800710 4.929186 1.105621 3.594718 5.776935 6.811790 6.254693 8.054706 7.590872 8.408101 3.693741 3.096774 2.542131 4.064233 3.861844 2.777035 5.588302 5.149718 5.477985 1.796575 1.793500 0.000000 3.245133 2.489382 1.020802 2.443529 3.981578 3.948757 4.639813 2.782513 4.703461 2.086082 2.067727 2.517587 3.377206 3.924237 4.513493 4.748171 2.063459 4.466530 4.265782 4.580286 4.992948 5.620537 3.360519 3.687157 2.300215 4.592677 5.769677 4.717357 0.000000 4.899346 4.743389 2.632513 4.599416 6.225997 6.091221 6.896460 4.553926 6.845069 4.040087 2.187750 1.098712 3.451718 2.173994 3.909678 3.442050 4.006359 6.616942 6.337571 6.569778 7.181057 7.882960 4.812587 5.494926 3.771477 6.560517 7.927842 6.809208 2.273198 0.000000 2.176775 4.161739 2.749709 5.291508 4.954330 6.511802 6.346303 5.686473 5.218952 2.779683 2.172312 3.440124 1.091126 3.927522 2.190282 3.459204 5.374333 4.751297 6.803848 7.419612 6.634229 7.160672 6.626663 6.054372 5.041181 4.426748 6.020754 5.773589 3.748889 4.347251 0.000000 6.417801 6.927085 4.594256 7.016974 8.344467 8.526211 9.205182 6.907165 8.840537 5.929346 3.448534 2.169307 3.932403 1.095967 3.434972 2.182457 6.463433 8.575353 8.749377 9.046426 9.459687 10.190063 7.194042 7.750920 5.992509 8.337068 9.897547 8.889800 4.602194 2.492230 5.023405 0.000000 4.687355 6.550371 4.664158 7.496495 7.453867 8.841435 8.811158 7.706784 7.662018 5.159136 3.433579 3.907145 2.164043 3.432329 1.096192 2.177313 7.396645 7.243092 9.103334 9.690962 9.061536 9.653948 8.520607 8.163444 6.866235 6.797087 8.459366 8.135217 5.485736 5.005856 2.510705 4.345127 0.000000 6.356827 7.650682 5.361456 8.194243 8.855683 9.679817 10.012195 8.210527 9.191172 6.369583 3.942183 3.442950 3.455975 2.183905 2.185174 1.095189 7.840555 8.845818 9.918948 10.378968 10.258355 10.949179 8.767995 8.871359 7.258558 8.451412 10.136459 9.452925 5.822248 4.347232 4.365151 2.520896 2.515906 0.000000 1.2376227 0.2656723 0.2306001 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7974 LenP2D= 26234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.73D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -689.621595504928 -689.585507006851 0.036088498077 -689.878490897458 -0.292983890607 -689.863347593761 0.015143303697 -689.967718608078 -0.104371014316 -690.009549640462 -0.041831032384 -690.010232538664 -0.000682898202 -690.010372490161 -0.000139951498 -690.010375336809 -0.000002846647 -690.010494117594 -0.000118780785 -690.010494249470 -0.000000131876 -690.010494377143 -0.000000127673 -690.010494540487 -0.000000163345 -690.010494557253 -0.000000016766 -690.010494558165 -0.000000000911 -690.010494558266 -0.000000000101 -690.010494558236 0.000000000030 -690.010494558 17 6.874088219135e+02 -3.805328485169e+03 1.328281693157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329669. IVT= 136610 IEndB= 136610 NGot= 4160749568 MDV= 3974242488 LenX= 3974242488 LenY= 3974203631 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08412516e+00 1.44249276e+00 3.16400714e-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 8 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 -0.008654948 -0.048481134 -0.014013601 -0.005581555 0.003725058 0.000955265 -0.007703643 0.013426862 0.005095579 -0.006048734 0.007438512 -0.003965115 0.002659450 -0.017618529 -0.000424606 0.003707394 0.000610841 0.009214788 0.002481160 0.003468938 -0.008037297 -0.001277891 0.007472761 -0.002886087 -0.001560180 -0.007723081 0.003214876 0.025766749 0.038219131 0.010359993 0.027876740 -0.012029526 -0.002357973 -0.001990516 0.015142118 0.003853109 -0.015038559 -0.025220129 -0.006234931 -0.003937453 0.007153354 0.001828018 -0.004017886 -0.000062656 -0.000218506 -0.018076488 -0.001977020 -0.000674215 -0.003249210 0.004644762 0.008390281 -0.001511024 -0.004699132 -0.004587859 0.001328222 -0.000605612 0.005787940 0.000175230 0.006137104 -0.000802410 0.001825260 0.001627847 -0.005931064 0.003015142 -0.004485723 0.001326138 0.002178582 0.006580025 0.001582451 0.003356074 -0.002810493 -0.003877877 -0.007450719 0.000728429 -0.002510446 -0.005320896 -0.002392468 -0.001279220 0.005977642 -0.003794463 -0.001546167 0.001893092 0.004421515 0.005286769 0.003443091 0.004462823 0.000819300 0.004206816 0.006144024 0.001551307 0.013129360 0.001075814 0.000257093 -0.003264658 0.005414653 0.001334656 -0.001447869 -0.005837363 -0.001448472 -0.006887774 -0.000157242 -0.000061718 0.048481134 0.009587700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.022983007868 -690.023000626285 -0.000017618418 -690.023000173114 0.000000453171 -690.023000742123 -0.000000569009 -690.023000770303 -0.000000028180 -690.023000773039 -0.000000002736 -690.023000773692 -0.000000000653 -690.023000773669 0.000000000023 -690.023000774 8 6.864715533472e+02 -3.778578082362e+03 1.315487448471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329669. IVT= 136610 IEndB= 136610 NGot= 4160749568 MDV= 3974242488 LenX= 3974242488 LenY= 3974203631 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 H 1S|2S|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 1.13249 0.85923 0.96700 0.86608 1.29384 1.02254 1.07362 0.44165 0.25220 0.40361 1.15920 0.83105 0.81583 0.72015 0.94483 0.94157 1.19088 0.11052 0.09544 0.42917 1.15908 0.83117 0.81516 0.76333 0.96200 1.00385 1.16635 0.14191 0.20436 0.45825 1.17441 0.81416 0.73406 0.56875 0.89011 0.77818 0.90306 0.07890 0.02321 0.11031 1.17442 0.81413 0.73760 0.54753 0.77907 0.86096 0.93027 0.01023 0.00868 0.14080 1.17430 0.81418 0.72386 0.65301 0.84734 0.89937 0.91239 0.09106 0.18769 0.18422 1.17429 0.81421 0.72338 0.65164 0.89745 0.85847 0.90684 0.17672 0.10579 0.18497 1.17425 0.81431 0.72583 0.68629 0.92656 0.89559 0.88596 0.24550 0.18449 0.15900 1.17425 0.81431 0.72627 0.68920 0.93494 0.89581 0.87970 0.24976 0.18812 0.16520 1.17444 0.81439 0.78880 0.13809 0.85293 0.85569 0.79816 0.09885 0.05622 0.15386 1.17441 0.81411 0.76749 0.30251 0.80830 0.94029 0.81576 -0.10280 -0.15661 0.16082 1.17434 0.81413 0.74586 0.54556 0.91979 0.89590 0.81322 0.12183 0.16124 0.26272 1.17435 0.81410 0.75179 0.54789 0.93022 0.91225 0.78363 0.03312 0.16421 0.23123 1.17442 0.81416 0.75643 0.51193 0.91541 0.91385 0.77329 0.01604 0.09622 0.22906 1.17443 0.81412 0.75577 0.53244 0.91889 0.91560 0.76581 -0.00805 0.11074 0.23532 1.17440 0.81420 0.75246 0.52619 0.93403 0.89075 0.78571 0.15042 0.00698 0.22762 0.51941 0.26274 0.51568 0.22391 0.51478 0.25569 0.51374 0.25711 0.51514 0.26050 0.51369 0.25337 0.50960 0.27235 0.51001 0.25703 0.51045 0.26010 0.50720 0.22221 0.51023 0.27932 0.51118 0.28171 0.50044 0.18961 0.51645 0.27252 0.50519 0.18468 0.51653 0.26183 0.51614 0.26133 0.51605 0.25865 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 O 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 -0.312264 -0.238648 -0.505455 -0.075154 -0.003691 -0.487428 -0.493754 -0.697792 -0.717561 0.268575 0.475721 -0.454583 -0.342774 -0.200819 -0.215058 -0.262750 0.217858 0.260411 0.229536 0.229145 0.224365 0.232933 0.218050 0.232962 0.229442 0.270587 0.210458 0.207112 0.309953 0.211033 0.310124 0.221635 0.222527 0.225302 0.00000 1.20073796e+00 1.50501620e+00 4.03038528e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0520 3.8254 1.0244 4.9997 -83.1898 -94.2356 -99.3160 1.5803 -0.1747 1.7313 9.0573 -1.9884 -7.0689 1.5803 -0.1747 1.7313 -28.5116 9.2766 -1.0977 -15.7756 -5.2833 -2.4722 5.3585 0.0786 5.1789 -8.9433 -4768.2204 -1060.7559 -288.6661 -16.0625 -6.5043 0.0162 19.1796 1.3977 7.0783 -965.3050 -951.3192 -233.6074 42.5713 -2.9800 -0.5277 0 -690.0230008 9.325E-9 2.445E-5 6.7339095,-1.4783555,-5.255554,1.1748901,-0.1298707,1.2871533 C01 [X(C13H18N2O1)] 1.200738 1.5050162 0.4030385 @ 0.000000263 -0.000001658 0.000037484 -0.000002267 0.000014720 0.000128456 -0.000000651 0.000033231 0.000000792 -0.000008509 0.000001708 -0.000062317 0.000009237 -0.000027476 -0.000021763 0.000004051 0.000029791 0.000010953 0.000002491 -0.000000031 -0.000016565 -0.000016352 -0.000003764 -0.000016754 0.000018880 -0.000032918 -0.000005205 -0.000007515 -0.000006922 -0.000138810 0.000023513 -0.000029424 -0.000009088 -0.000019647 0.000010302 0.000002576 -0.000039986 -0.000023279 -0.000013474 0.000005068 -0.000017354 -0.000014233 0.000004414 0.000036262 0.000009493 0.000005288 -0.000015387 -0.000005766 0.000012675 0.000030911 0.000008275 0.000009816 -0.000000820 -0.000003095 -0.000018099 -0.000001716 -0.000000193 -0.000007390 0.000006337 0.000005272 -0.000001259 -0.000009906 0.000007956 -0.000009338 0.000007131 0.000012455 0.000000650 0.000004684 0.000015874 -0.000005671 0.000002336 0.000018821 0.000005204 -0.000015786 0.000033684 -0.000006318 0.000014221 0.000002135 -0.000007440 0.000018675 0.000004498 -0.000002986 0.000000638 -0.000002091 0.000023761 -0.000014091 0.000024226 -0.000006160 -0.000008458 -0.000003156 0.000016626 0.000013278 0.000004283 0.000002746 -0.000003943 -0.000000889 0.000005665 -0.000004629 -0.000006231 0.000009245 -0.000006664 -0.000007599 200.1518999999999 AuxInfo=1/0/N:8,9,16,14,15,12,13,6,7,4,5,11,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,16.1/rA:34O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s4;s5;s1s2s3;s3;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000036835 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:8,9,16,14,15,12,13,6,7,4,5,11,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,16.1/rA:34O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s4;s5;s1s2s3;s3;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7358.inp" -scrdir="/scratch/" chk=000036835-Freq.chk nprocshared=8 mem=31GB #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 000036835 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 16 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000150 0.000025 0.018091 0.004892 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.586006e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1086.5960873083 196 456 196 59 59 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 34 34 34 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 0 200.1518999999999 AuxInfo=1/0/N:8,9,16,14,15,12,13,6,7,4,5,11,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,16.1/rA:34O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s4;s5;s1s2s3;s3;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330678 0.000000 2.363346 2.361569 0.000000 3.732589 1.491803 2.892014 0.000000 2.809271 1.497344 3.750501 2.497795 0.000000 4.664067 2.370285 4.334871 1.552791 2.442835 0.000000 4.263568 2.376094 4.709991 2.439239 1.551211 1.550416 0.000000 4.396656 2.534798 3.306709 1.550536 3.508445 2.575736 3.250873 0.000000 3.179865 2.521326 4.392265 3.534476 1.545133 3.286630 2.587354 4.830072 0.000000 1.273252 1.393244 1.409968 2.584194 2.496306 3.733251 3.698395 3.286046 3.162814 0.000000 2.985504 3.730656 1.421349 4.292923 5.028689 5.753328 6.094144 4.523884 5.536028 2.544149 0.000000 4.387680 4.761421 2.425553 4.953691 6.175543 6.465699 7.060298 4.991788 6.718771 3.778494 1.423587 0.000000 2.901393 4.450538 2.506762 5.335875 5.493353 6.699126 6.768445 5.614979 5.842687 3.077827 1.421811 2.455703 0.000000 5.382999 6.090040 3.729215 6.358085 7.456434 7.870067 8.418703 6.338304 7.927723 4.993461 2.460153 1.409145 2.836475 0.000000 4.262703 5.847991 3.774417 6.654458 6.903382 8.059146 8.175077 6.832412 7.203540 4.484813 2.445882 2.810972 1.411714 2.436886 0.000000 5.343556 6.559228 4.266404 7.105553 7.781547 8.587340 8.921817 7.158460 8.149748 5.290172 2.846999 2.449270 2.464986 1.414573 1.413933 0.000000 4.109230 2.145593 2.765141 1.111200 3.304888 2.193231 3.363153 2.188249 4.004083 2.881449 4.060683 4.497908 5.248302 5.897811 6.480434 6.771322 0.000000 2.622273 2.124396 4.053140 3.273460 1.105039 3.366052 2.216989 3.935872 2.165507 2.701962 5.184006 6.432417 5.427869 7.629342 6.807213 7.801990 4.165924 0.000000 4.991054 2.838529 4.663898 2.193242 2.839452 1.105051 2.192429 3.482022 3.148259 4.100957 6.043866 6.725012 6.983637 8.112195 8.324225 8.836258 2.372062 3.902037 0.000000 5.636871 3.322659 5.104487 2.212629 3.423313 1.103282 2.227999 2.667534 4.337968 4.652620 6.500436 7.070338 7.535736 8.477310 8.864197 9.295656 2.752895 4.225463 1.787682 0.000000 4.616131 2.872585 5.057814 2.844152 2.197117 2.194934 1.105444 3.109059 3.484972 4.088825 6.399698 7.345551 7.054531 8.683541 8.438289 9.179456 3.904161 2.402417 3.092623 2.476471 0.000000 5.018458 3.318305 5.671488 3.415881 2.210212 2.220516 1.102802 4.301625 2.676338 4.594801 7.044259 8.039896 7.654441 9.392760 9.065819 9.861716 4.212316 2.799015 2.466394 2.733127 1.785512 0.000000 5.436488 3.481503 4.090120 2.194001 4.415103 2.908963 3.896236 1.105647 5.652019 4.267417 5.231690 5.450533 6.441403 6.773589 7.584478 7.745412 2.480396 4.942455 3.712703 2.621203 3.755801 4.841900 0.000000 4.593696 2.842855 4.007659 2.194786 3.409302 2.752875 2.961263 1.104374 4.886306 3.685526 5.210314 5.821250 6.131671 7.126661 7.376991 7.826550 3.103822 3.614489 3.819186 2.737458 2.461355 3.983001 1.791154 0.000000 4.127044 2.792112 2.754112 2.217482 3.989442 3.539704 4.086584 1.104713 5.283776 3.051919 3.754928 4.141009 4.849519 5.423649 5.973223 6.232181 2.611656 4.253932 4.362751 3.754194 3.929605 5.177691 1.790588 1.780376 0.000000 2.579513 2.759288 4.088246 4.011895 2.183330 4.122040 3.530523 5.270400 1.102402 2.880983 5.023801 6.278652 5.123297 7.375334 6.425130 7.449357 4.350119 2.513208 3.986729 5.211928 4.333839 3.750571 6.164372 5.416266 5.516426 0.000000 3.968340 3.471687 5.431576 4.428435 2.185912 3.916166 2.906575 5.630712 1.105826 4.134969 6.548687 7.774621 6.745439 8.961388 8.089723 9.111375 4.994773 2.481435 3.784488 4.861966 3.695452 2.620131 6.442827 5.517437 6.151369 1.788932 0.000000 3.877135 2.824792 4.594403 3.463744 2.202326 3.038488 2.800710 4.929187 1.105621 3.594718 5.776936 6.811790 6.254693 8.054705 7.590872 8.408101 3.693740 3.096774 2.542131 4.064233 3.861844 2.777036 5.588302 5.149718 5.477986 1.796575 1.793500 0.000000 3.245134 2.489382 1.020803 2.443528 3.981578 3.948756 4.639813 2.782512 4.703461 2.086082 2.067727 2.517587 3.377207 3.924237 4.513494 4.748172 2.063458 4.466530 4.265781 4.580286 4.992947 5.620537 3.360519 3.687156 2.300215 4.592677 5.769677 4.717357 0.000000 4.899345 4.743389 2.632513 4.599415 6.225997 6.091220 6.896460 4.553925 6.845069 4.040087 2.187750 1.098712 3.451718 2.173994 3.909678 3.442050 4.006359 6.616942 6.337571 6.569778 7.181056 7.882959 4.812587 5.494925 3.771477 6.560518 7.927842 6.809207 2.273197 0.000000 2.176775 4.161739 2.749710 5.291508 4.954331 6.511802 6.346303 5.686473 5.218953 2.779683 2.172312 3.440123 1.091125 3.927521 2.190282 3.459204 5.374333 4.751297 6.803848 7.419612 6.634229 7.160672 6.626664 6.054372 5.041182 4.426748 6.020754 5.773590 3.748889 4.347251 0.000000 6.417800 6.927084 4.594255 7.016973 8.344466 8.526210 9.205181 6.907165 8.840537 5.929346 3.448534 2.169307 3.932403 1.095967 3.434972 2.182457 6.463432 8.575353 8.749377 9.046425 9.459686 10.190063 7.194041 7.750919 5.992508 8.337068 9.897547 8.889799 4.602194 2.492230 5.023405 0.000000 4.687354 6.550371 4.664158 7.496495 7.453868 8.841434 8.811158 7.706784 7.662019 5.159136 3.433579 3.907145 2.164043 3.432329 1.096192 2.177313 7.396645 7.243092 9.103335 9.690962 9.061536 9.653948 8.520607 8.163443 6.866236 6.797088 8.459366 8.135218 5.485737 5.005856 2.510704 4.345127 0.000000 6.356827 7.650682 5.361456 8.194243 8.855684 9.679817 10.012196 8.210528 9.191172 6.369583 3.942183 3.442950 3.455975 2.183906 2.185174 1.095189 7.840556 8.845818 9.918949 10.378969 10.258356 10.949180 8.767996 8.871359 7.258559 8.451413 10.136460 9.452926 5.822249 4.347233 4.365151 2.520897 2.515905 0.000000 C13H18N2O 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 0 200.1518999999999 AuxInfo=1/0/N:8,9,16,14,15,12,13,6,7,4,5,11,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,16.1/rA:34O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s4;s5;s1s2s3;s3;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2376228 0.2656723 0.2306001 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= 8778 NPrTT= 44346 LenC2= 7974 LenP2D= 26234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.73D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -689.651054461343 -689.548977089971 0.102077371371 -689.877505566510 -0.328528476539 -689.902956958195 -0.025451391685 -689.999613743284 -0.096656785089 -690.021573542656 -0.021959799372 -690.022782018277 -0.001208475621 -690.022911989744 -0.000129971468 -690.022915017690 -0.000003027945 -690.022997644636 -0.000082626946 -690.022997556199 0.000000088437 -690.022998000225 -0.000000444026 -690.022998084852 -0.000000084627 -690.022998125404 -0.000000040552 -690.022998126905 -0.000000001501 -690.022998127006 -0.000000000102 -690.022998127034 -0.000000000028 -690.022998127 17 6.864715632350e+02 -3.778578079721e+03 1.315487431051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329997. IVT= 136938 IEndB= 136938 NGot= 4160749568 MDV= 3974242160 LenX= 3974242160 LenY= 3974203303 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160749028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203067. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 3.64D+02 1.13D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 8.08D+01 2.08D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 3.23D-01 7.78D-02. 102 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 6.39D-05 9.17D-04. 55 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 1.36D-08 1.58D-05. 6 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 1.26D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 6.39D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 471 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.288 -0.581 153.177 0.540 12.656 96.208 357.285 2.956 295.837 0.719 47.986 161.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1477S Thu May 4 20:13:51 2017 -18.71880 -14.03160 -14.02001 -10.01767 -9.95723 -9.94750 -9.93817 -9.91134 -9.90542 -9.90155 -9.90093 -9.89972 -9.89601 -9.89293 -9.88727 -9.87842 -0.95037 -0.86300 -0.85000 -0.76128 -0.72674 -0.71181 -0.66800 -0.66358 -0.64390 -0.59729 -0.58555 -0.55410 -0.54516 -0.52256 -0.49963 -0.48652 -0.46758 -0.44408 -0.42945 -0.41427 -0.39433 -0.38404 -0.37992 -0.37870 -0.37105 -0.36698 -0.35899 -0.35303 -0.34841 -0.34340 -0.33892 -0.31790 -0.31485 -0.31052 -0.30561 -0.29421 -0.29214 -0.28938 -0.25995 -0.21737 -0.20121 -0.19896 -0.18020 -0.02986 -0.02799 0.02154 0.04168 0.07772 0.08446 0.08750 0.09291 0.10140 0.10709 0.11368 0.11663 0.12141 0.12947 0.13987 0.14005 0.14478 0.14944 0.15090 0.16506 0.16767 0.17566 0.17938 0.18508 0.19076 0.19365 0.20729 0.21163 0.21824 0.22759 0.23665 0.23802 0.24657 0.25769 0.26593 0.27255 0.27861 0.28065 0.29132 0.30119 0.30300 0.30751 0.31780 0.32843 0.33200 0.34059 0.34796 0.35390 0.36260 0.37111 0.37806 0.38220 0.39092 0.39268 0.40287 0.40859 0.41356 0.41735 0.42350 0.43321 0.43918 0.44493 0.45052 0.46622 0.47500 0.48370 0.48792 0.49762 0.51552 0.53090 0.54797 0.55575 0.60218 0.61251 0.63186 0.63336 0.64629 0.65634 0.66922 0.69852 0.71690 0.74340 0.78499 0.80475 0.82509 0.84325 0.88574 0.89232 0.91682 0.92477 0.93748 0.94238 0.96305 0.97913 0.98810 1.00353 1.01363 1.02844 1.04050 1.06265 1.08157 1.09103 1.09515 1.10670 1.11952 1.13808 1.16296 1.18757 1.19093 1.20191 1.22849 1.25287 1.27921 1.31782 1.32610 1.36530 1.40343 1.45250 1.49596 1.57751 1.75227 22.30069 22.41297 22.48522 22.53592 22.55826 22.56729 22.61338 22.62641 22.64266 22.65547 22.66047 22.68675 22.77990 31.51147 31.55368 41.58600 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 O 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 -0.312264 -0.238630 -0.505455 -0.075160 -0.003715 -0.487424 -0.493745 -0.697792 -0.717557 0.268570 0.475732 -0.454587 -0.342781 -0.200819 -0.215056 -0.262751 0.217857 0.260416 0.229533 0.229144 0.224363 0.232932 0.218051 0.232963 0.229442 0.270585 0.210458 0.207112 0.309954 0.211033 0.310126 0.221636 0.222525 0.225302 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 O N N C C C C C C C C C C C C C -0.312264 -0.238630 -0.195500 0.142697 0.256700 -0.028746 -0.036449 -0.017336 -0.029402 0.268570 0.475732 -0.243554 -0.032655 0.020816 0.007469 -0.037449 0.00000 1.20859483e+00 1.49594072e+00 4.13169474e-01 2.29287627e+02 -5.80622046e-01 1.53177442e+02 5.40406862e-01 1.26556649e+01 9.62083117e+01 -14.3624 -0.0008 -0.0007 -0.0003 3.6437 6.5862 33.2983 45.1269 87.0541 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0059 45.1067 87.0262 92.7512 103.6302 134.6725 177.3500 204.3187 220.8714 240.5634 244.6564 264.8857 317.8414 342.6433 369.6684 398.8672 408.1244 464.4641 503.7099 510.5126 564.7139 582.9133 615.6627 636.6550 695.6973 702.8132 708.7395 763.5385 781.4868 801.9052 836.2563 837.7783 865.4915 911.0862 915.9647 929.1524 960.6004 961.9456 967.4282 983.0157 998.6385 1022.4366 1029.8390 1037.8199 1059.7087 1084.8099 1091.8097 1115.9069 1146.8391 1166.5572 1170.2267 1186.5814 1191.3132 1210.3222 1259.8217 1287.4324 1291.0570 1306.1368 1311.0119 1323.4060 1329.0866 1336.4770 1348.2868 1379.0782 1386.2085 1389.4998 1428.6231 1459.5578 1464.8263 1473.8378 1476.4411 1483.5889 1486.9293 1488.0438 1510.3045 1594.2642 1611.4701 1618.6095 2943.7564 2982.2642 2984.8640 3008.2438 3014.9543 3028.0037 3073.3241 3077.6484 3080.9883 3086.1302 3089.7397 3100.8061 3102.9587 3128.0826 3139.8884 3162.5338 3194.8577 3542.8024 3.7026 3.9388 3.0776 3.8581 5.6333 4.1891 2.7608 1.3700 2.1109 1.0984 3.7707 3.0982 2.8663 6.7731 2.4316 2.2376 2.9514 3.5286 2.3410 3.8888 1.3734 5.0246 6.2076 2.2400 1.9863 6.2498 3.4727 1.7005 4.7947 2.1573 4.7615 1.3124 2.7009 1.4271 1.9162 1.4488 1.7814 2.6350 1.3418 6.0494 1.2984 2.4227 1.3492 1.5632 2.2634 1.6069 1.7196 1.4362 2.1314 3.5666 1.0533 1.1160 1.8004 1.6113 1.9760 1.5045 1.5569 1.5035 1.6984 1.3622 1.4724 2.3877 1.2764 1.2470 4.0629 1.3299 2.5497 1.0629 1.0620 1.0754 1.0831 1.0732 1.8866 1.1794 2.2861 7.8024 3.6708 6.2429 1.0845 1.0362 1.0359 1.0657 1.0632 1.0835 1.1007 1.0994 1.0997 1.1022 1.1015 1.0885 1.0994 1.0864 1.0932 1.0998 1.0948 1.0753 0.0024 0.0047 0.0137 0.0196 0.0356 0.0448 0.0512 0.0337 0.0607 0.0375 0.1330 0.1281 0.1706 0.4685 0.1958 0.2097 0.2896 0.4485 0.3500 0.5971 0.2581 1.0059 1.3863 0.5349 0.5664 1.8188 1.0277 0.5841 1.7252 0.8174 1.9619 0.5427 1.1920 0.6980 0.9472 0.7370 0.9685 1.4366 0.7399 3.4442 0.7629 1.4922 0.8431 0.9920 1.4976 1.1142 1.2077 1.0537 1.6517 2.8597 0.8499 0.9258 1.5054 1.3907 1.8478 1.4693 1.5290 1.5112 1.7199 1.4056 1.5324 2.5127 1.3671 1.3973 4.5998 1.5128 3.0660 1.3340 1.3426 1.3763 1.3911 1.3918 2.4576 1.5387 3.0724 11.6842 5.6164 9.6365 5.5371 5.4299 5.4377 5.6820 5.6939 5.8532 6.1254 6.1356 6.1505 6.1848 6.1954 6.1661 6.2367 6.2632 6.3499 6.4810 6.5837 7.9522 0.1755 0.5091 0.4161 1.9016 4.5921 0.0630 0.0767 1.9276 4.8264 0.4239 1.9886 5.3401 0.3118 4.2639 4.3481 1.1250 0.0128 1.5729 41.1794 1.9121 25.6958 12.9058 1.8415 6.0525 38.5246 22.0277 7.6110 91.4955 0.8653 1.7803 0.9359 0.0857 1.6855 11.6467 1.4011 2.9060 0.7943 1.6526 0.1590 1.2335 3.4301 0.4051 3.5550 68.4988 3.1051 12.6314 5.2572 5.1133 4.2441 29.3815 0.2972 2.8718 5.7871 23.6094 91.3370 79.0555 5.8976 9.1751 0.8742 41.7232 26.2501 306.7324 24.9044 44.6828 143.9674 44.3749 143.2577 4.0237 3.6547 3.7190 4.6265 20.8052 49.0775 29.1405 491.1091 85.3713 133.8789 198.7077 35.6144 31.0174 19.5713 17.2517 39.1641 20.7116 8.8454 51.5206 48.1768 36.9506 37.3051 20.4914 14.8490 0.4991 35.2246 28.3485 10.1279 6.9227 8 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 0.00 0.02 -0.07 0.00 0.02 -0.06 0.00 0.04 -0.12 0.00 -0.01 0.04 0.00 0.01 -0.04 -0.02 -0.04 0.12 0.02 0.00 0.07 0.09 0.06 0.08 -0.07 -0.04 -0.08 0.00 0.03 -0.08 0.00 0.01 -0.06 -0.01 0.05 -0.18 0.00 -0.06 0.15 0.00 0.02 -0.10 0.00 -0.09 0.23 0.00 -0.05 0.11 -0.05 -0.05 0.03 0.05 0.06 -0.07 -0.08 -0.10 0.11 0.01 -0.04 0.20 0.07 0.06 0.10 -0.01 -0.03 0.10 0.07 0.05 0.15 0.14 0.11 0.10 0.11 0.09 0.00 -0.08 -0.04 -0.15 -0.06 -0.04 -0.07 -0.11 -0.09 -0.04 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