Gaussian 09 GINC-KIMIK2131 CBGUSER 000052759 EM64L-G09RevD.01 18-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 224.17329999999987 0 1 AuxInfo=1/0/N:14,15,12,13,18,16,9,11,17,7,8,5,6,10,4,3,2,1/E:(1,2)(3,4)(10,11)(12,13)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:36O1NN2C3C3C3C3C3C3C3CCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s10;s5;s6;s7;s8;s2;s2s3;s3s16;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27796.inp" -scrdir="/scratch/" chk=000052759.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 000052759 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 10 11 16 17 17 18 5 6 10 7 12 8 13 9 14 9 15 19 11 20 21 22 23 24 25 26 27 28 29 30 31 32 33 18 34 35 36 1.245 1.4638 1.3539 1.3547 1.3146 1.3724 1.3949 1.3948 1.46 1.3949 1.4967 1.3948 1.4966 1.3948 1.4937 1.3949 1.4939 1.0876 1.5325 1.0949 1.0952 1.0937 1.095 1.095 1.0939 1.0946 1.0948 1.095 1.0958 1.0948 1.095 1.0948 1.0959 1.3751 1.0811 1.0814 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 16 17 5 5 6 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 1 1 4 2 2 2 10 10 20 5 5 5 22 22 23 6 6 6 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 2 2 18 2 2 3 3 3 16 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 16 17 17 18 6 10 10 7 12 12 8 13 13 9 14 14 9 15 15 8 19 19 4 11 11 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 18 34 34 3 35 35 16 36 36 125.5757 125.5143 108.9101 104.7651 119.9986 119.9944 120.007 119.9973 120.2844 119.7182 120.0009 120.2589 119.7402 120.0016 121.0358 118.9626 120.0041 121.0609 118.935 119.9975 120.0016 120.0006 120.4889 119.9578 119.5533 113.4928 107.7218 107.1474 109.1414 110.256 108.9613 113.2945 109.9101 111.557 108.0474 104.9242 108.8911 112.8954 111.9507 109.9281 104.7442 108.3102 108.7933 111.0342 111.5888 110.5055 106.6015 109.5983 107.3674 111.0357 110.5158 111.5615 109.6493 106.5715 107.3619 104.1023 123.4447 132.4529 111.0602 123.3219 125.6178 111.1623 121.2961 127.5416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 17 17 17 11 11 17 17 11 11 16 16 18 18 17 17 6 6 10 10 5 5 10 10 5 5 6 6 4 4 12 12 4 4 4 7 7 7 4 4 13 13 4 4 4 8 8 8 5 5 14 14 5 5 5 9 9 9 6 6 15 15 6 6 6 9 9 9 1 1 1 4 4 4 2 2 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 16 16 16 16 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 18 18 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 12 12 12 12 12 12 8 8 8 8 13 13 13 13 13 13 9 9 9 9 14 14 14 14 14 14 9 9 9 9 15 15 15 15 15 15 11 11 11 11 11 11 18 18 18 18 10 20 21 10 20 21 18 34 18 34 3 35 3 35 2 35 16 36 7 12 7 12 8 13 8 13 1 11 1 11 9 14 9 14 22 23 24 22 23 24 9 15 9 15 25 26 27 25 26 27 8 19 8 19 28 29 30 28 29 30 7 19 7 19 31 32 33 31 32 33 2 20 21 2 20 21 3 36 3 36 89.9981 -149.0545 -31.952 -90.006 30.9414 148.0439 179.982 -0.0676 -0.0145 179.936 179.9921 0.0877 -0.0115 -179.9159 0.0321 179.9339 -0.042 -179.9793 -0.0104 -179.9262 179.9965 0.0807 0.0111 -179.9202 -179.9959 0.0729 90.0846 -90.008 -89.9085 89.9989 0.0003 179.9717 179.9166 -0.112 -22.0463 98.9302 -140.1833 158.0377 -80.9858 39.9007 -0.0015 -179.9292 179.9301 0.0024 25.9205 143.8295 -95.1347 -154.011 -36.102 84.9339 0.0092 179.8166 -179.9628 -0.1555 51.891 170.6661 -69.9457 -128.1372 -9.3622 110.026 -0.0086 -179.8159 179.9206 0.1132 -51.6724 70.2371 -170.3927 128.3992 -109.6913 9.6789 29.7736 -90.372 149.9775 -150.1342 89.7201 -29.9304 0.0351 179.9675 -179.9089 0.0236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 216 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= 10440 NPrTT= 53082 LenC2= 9429 LenP2D= 30768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.85D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00096 0.00273 0.00566 0.00830 0.00849 0.01114 0.01571 0.01596 0.01621 0.01631 0.01768 0.01908 0.02137 0.02152 0.02161 0.02215 0.02251 0.02302 0.02455 0.03239 0.04520 0.05004 0.05864 0.06243 0.06978 0.07007 0.07139 0.07165 0.07190 0.07205 0.07264 0.07329 0.10185 0.13231 0.14846 0.15907 0.15981 0.15994 0.15998 0.15999 0.16000 0.16001 0.16002 0.16008 0.16010 0.16015 0.16035 0.16106 0.16222 0.16450 0.21400 0.21906 0.22972 0.23597 0.23956 0.24767 0.24985 0.24997 0.25003 0.25037 0.25149 0.25833 0.26675 0.28883 0.29275 0.32798 0.32896 0.33038 0.33766 0.33996 0.34148 0.34169 0.34218 0.34221 0.34239 0.34247 0.34263 0.34266 0.34267 0.34312 0.34351 0.34400 0.34851 0.35227 0.35475 0.35840 0.35986 0.36272 0.37041 0.42598 0.42984 0.44636 0.46375 0.46570 0.47094 0.47358 0.48870 0.50375 0.53782 0.63659 0.84929 RFO step: Lambda=-2.00205841D-08. 1 2 0.00114222 0.00000089 0.00000071 0.00000013 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 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 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 2.37004 2.75340 2.65092 2.63845 2.54295 2.65722 2.69360 2.69325 2.86137 2.69409 2.87394 2.69090 2.87722 2.67120 2.86829 2.67230 2.86956 2.07333 2.93080 2.09372 2.08935 2.08075 2.09266 2.09071 2.08443 2.08874 2.09438 2.09197 2.08441 2.09203 2.09115 2.09283 2.08438 2.63765 2.05429 2.05614 2.05482 2.20809 2.20971 1.86347 1.83559 2.13179 2.07387 2.07738 2.06824 2.12860 2.08630 2.07284 2.12079 2.08922 2.07831 2.10947 2.09540 2.07490 2.11227 2.09597 2.14005 2.07185 2.07123 2.16407 2.12604 1.99194 2.00374 1.90805 1.93283 1.86268 1.90075 1.84819 1.97018 1.94174 1.93364 1.89031 1.86329 1.85954 1.96442 1.93357 1.95095 1.86153 1.88955 1.85845 1.95148 1.93920 1.94854 1.88061 1.86020 1.87985 1.95301 1.94826 1.93795 1.86211 1.88112 1.87743 1.84672 2.13253 2.30392 1.95067 2.13964 2.19287 1.92821 2.11388 2.24110 1.37844 -2.81265 -0.78278 -1.68781 0.40427 2.43414 -3.09179 0.04359 -0.01334 3.12204 3.09344 -0.05334 0.01506 -3.13172 -0.01005 3.13692 0.00121 -3.13875 -0.02270 3.13029 3.10002 -0.03017 0.01870 -3.09489 -3.10399 0.06561 1.31800 -1.77316 -1.84187 1.35016 0.00854 -3.13674 3.13902 -0.00626 -0.05137 2.07801 -2.14001 3.10174 -1.05206 1.01310 -0.00056 -3.13189 3.11355 -0.01779 0.20336 2.28584 -1.92765 -2.90996 -0.82749 1.24221 0.00934 3.13990 -3.12860 0.00196 1.03391 3.13583 -1.04840 -2.11140 -0.00949 2.08947 -0.01342 3.13921 3.11801 -0.01255 -0.97245 1.11316 -3.07520 2.17953 -2.01805 0.07678 0.12896 -1.98811 2.30713 -3.06184 1.10427 -0.88367 0.00774 -3.13564 -3.12678 0.01302 0.00001 -0.00001 -0.00002 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00008 -0.00001 -0.00011 0.00019 0.00003 -0.00005 0.00008 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00008 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00004 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00032 -0.00032 -0.00001 0.00001 0.00005 -0.00007 0.00002 -0.00006 0.00005 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00004 -0.00001 -0.00009 -0.00006 0.00014 -0.00002 -0.00008 0.00011 -0.00008 0.00011 -0.00006 -0.00001 -0.00001 -0.00006 0.00000 0.00008 0.00001 -0.00005 -0.00008 0.00005 0.00015 -0.00004 -0.00003 0.00000 -0.00002 -0.00004 0.00007 -0.00004 0.00003 0.00002 -0.00005 -0.00001 -0.00004 0.00009 0.00000 0.00003 0.00020 -0.00023 -0.00005 -0.00007 0.00012 0.00003 0.00010 -0.00012 -0.00072 -0.00089 -0.00095 -0.00063 -0.00079 -0.00085 0.00016 -0.00035 0.00007 -0.00044 -0.00019 -0.00015 -0.00012 -0.00008 0.00012 0.00008 -0.00007 -0.00021 0.00004 0.00008 0.00006 0.00010 -0.00003 0.00004 -0.00004 0.00002 -0.00074 -0.00053 -0.00073 -0.00052 -0.00005 -0.00003 -0.00009 -0.00006 -0.00021 -0.00023 -0.00027 -0.00017 -0.00019 -0.00023 0.00001 0.00016 -0.00005 0.00010 0.00073 0.00084 0.00079 0.00080 0.00091 0.00085 0.00004 0.00005 0.00001 0.00003 -0.00033 -0.00025 -0.00025 -0.00031 -0.00023 -0.00023 -0.00002 -0.00003 -0.00017 -0.00018 0.00127 0.00120 0.00116 0.00143 0.00135 0.00131 0.00024 0.00041 0.00046 0.00004 0.00020 0.00026 0.00000 0.00016 0.00058 0.00074 -0.00002 -0.00003 -0.00001 0.00003 -0.00005 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00005 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00006 -0.00006 0.00004 -0.00007 0.00003 -0.00002 0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00004 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-0.00112 -0.00092 -0.00106 -0.00086 0.00009 0.00005 -0.00004 -0.00007 -0.00043 -0.00043 -0.00051 -0.00030 -0.00030 -0.00038 0.00006 0.00020 -0.00011 0.00003 0.00069 0.00080 0.00074 0.00087 0.00098 0.00092 0.00002 0.00002 0.00005 0.00005 -0.00076 -0.00066 -0.00068 -0.00080 -0.00069 -0.00071 -0.00009 -0.00009 -0.00024 -0.00023 0.00204 0.00197 0.00188 0.00218 0.00212 0.00203 0.00030 0.00055 0.00065 0.00010 0.00035 0.00045 -0.00003 0.00020 0.00058 0.00081 2.37010 2.75335 2.65080 2.63867 2.54294 2.65718 2.69366 2.69325 2.86142 2.69411 2.87394 2.69092 2.87725 2.67120 2.86831 2.67228 2.86957 2.07335 2.93077 2.09376 2.08935 2.08072 2.09268 2.09071 2.08441 2.08873 2.09441 2.09197 2.08440 2.09205 2.09113 2.09288 2.08438 2.63768 2.05429 2.05614 2.05483 2.20840 2.20942 1.86345 1.83558 2.13183 2.07382 2.07739 2.06817 2.12867 2.08629 2.07283 2.12082 2.08920 2.07832 2.10948 2.09538 2.07488 2.11227 2.09599 2.14009 2.07183 2.07122 2.16401 2.12600 1.99204 2.00379 1.90791 1.93298 1.86254 1.90089 1.84811 1.97018 1.94172 1.93361 1.89033 1.86338 1.85950 1.96440 1.93353 1.95095 1.86166 1.88952 1.85842 1.95150 1.93920 1.94850 1.88068 1.86015 1.87986 1.95308 1.94817 1.93795 1.86207 1.88121 1.87741 1.84673 2.13273 2.30370 1.95064 2.13953 2.19300 1.92826 2.11395 2.24098 1.37738 -2.81397 -0.78420 -1.68879 0.40304 2.43281 -3.09168 0.04317 -0.01331 3.12154 3.09335 -0.05349 0.01503 -3.13181 -0.01004 3.13700 0.00122 -3.13894 -0.02282 3.13030 3.09996 -0.03010 0.01874 -3.09466 -3.10400 0.06578 1.31688 -1.77407 -1.84293 1.34930 0.00863 -3.13668 3.13898 -0.00633 -0.05180 2.07758 -2.14052 3.10144 -1.05236 1.01272 -0.00049 -3.13168 3.11343 -0.01776 0.20405 2.28664 -1.92691 -2.90909 -0.82650 1.24313 0.00935 3.13991 -3.12855 0.00201 1.03315 3.13517 -1.04908 -2.11220 -0.01018 2.08875 -0.01351 3.13911 3.11778 -0.01278 -0.97041 1.11513 -3.07332 2.18171 -2.01593 0.07881 0.12926 -1.98756 2.30778 -3.06175 1.10462 -0.88322 0.00771 -3.13544 -3.12620 0.01383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000006 0.006655 0.001142 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.065142e-08 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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 10 11 16 17 17 18 5 6 10 7 12 8 13 9 14 9 15 19 11 20 21 22 23 24 25 26 27 28 29 30 31 32 33 18 34 35 36 1.2542 1.457 1.4028 1.3962 1.3457 1.4061 1.4254 1.4252 1.5142 1.4257 1.5208 1.424 1.5226 1.4135 1.5178 1.4141 1.5185 1.0972 1.5509 1.1079 1.1056 1.1011 1.1074 1.1064 1.103 1.1053 1.1083 1.107 1.103 1.1071 1.1066 1.1075 1.103 1.3958 1.0871 1.0881 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 16 17 5 5 6 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 1 1 4 2 2 2 10 10 20 5 5 5 22 22 23 6 6 6 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 2 2 18 2 2 3 3 3 16 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 16 17 17 18 6 10 10 7 12 12 8 13 13 9 14 14 9 15 15 8 19 19 4 11 11 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 18 34 34 3 35 35 16 36 36 126.5142 126.6071 106.7692 105.1718 122.1424 118.8237 119.0252 118.5012 121.9595 119.5361 118.7649 121.5123 119.7035 119.0782 120.864 120.0574 118.8831 121.0243 120.09 122.616 118.7085 118.6725 123.9923 121.8132 114.1296 114.8061 109.3231 110.7431 106.7239 108.9049 105.8938 112.8832 111.2537 110.7894 108.3069 106.7589 106.5436 112.5532 110.7856 111.7812 106.658 108.2631 106.4813 111.8115 111.1082 111.6431 107.7507 106.5818 107.7078 111.8991 111.6273 111.0364 106.6913 107.7803 107.5687 105.8091 122.185 132.0047 111.7649 122.5921 125.6423 110.4782 121.1163 128.4055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 17 17 17 11 11 17 17 11 11 16 16 18 18 17 17 6 6 10 10 5 5 10 10 5 5 6 6 4 4 12 12 4 4 4 7 7 7 4 4 13 13 4 4 4 8 8 8 5 5 14 14 5 5 5 9 9 9 6 6 15 15 6 6 6 9 9 9 1 1 1 4 4 4 2 2 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 16 16 16 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 18 18 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 12 12 12 12 12 12 8 8 8 8 13 13 13 13 13 13 9 9 9 9 14 14 14 14 14 14 9 9 9 9 15 15 15 15 15 15 11 11 11 11 11 11 18 18 18 10 20 21 10 20 21 18 34 18 34 3 35 3 35 2 35 16 36 7 12 7 12 8 13 8 13 1 11 1 11 9 14 9 14 22 23 24 22 23 24 9 15 9 15 25 26 27 25 26 27 8 19 8 19 28 29 30 28 29 30 7 19 7 19 31 32 33 31 32 33 2 20 21 2 20 21 3 36 3 78.979 -161.1532 -44.8502 -96.7047 23.1631 139.4662 -177.1466 2.4976 -0.7644 178.8799 177.2408 -3.0564 0.863 -179.4343 -0.5756 179.7326 0.0691 -179.8371 -1.3008 179.3524 177.618 -1.7287 1.0711 -177.324 -177.8456 3.7593 75.5156 -101.5945 -105.5313 77.3586 0.4895 -179.7218 179.8525 -0.3588 -2.9432 119.0614 -122.6137 177.7167 -60.2788 58.0461 -0.0318 -179.4439 178.393 -1.0191 11.6518 130.9689 -110.4464 -166.7286 -47.4114 71.1733 0.535 179.9029 -179.2555 0.1124 59.2389 179.6696 -60.0691 -120.9744 -0.5437 119.7176 -0.7686 179.8633 178.6491 -0.719 -55.7173 63.7791 -176.1958 124.8777 -115.6259 4.3992 7.3888 -113.9101 132.189 -175.4307 63.2703 -50.6306 0.4435 -179.659 -179.1513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:14,15,12,13,18,16,9,11,17,7,8,5,6,10,4,3,2,1/E:(1,2)(3,4)(10,11)(12,13)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:36O1NN2C3C3C3C3C3C3C3CCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s10;s5;s6;s7;s8;s2;s2s3;s3s16;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.819026 0.000000 4.241548 2.200716 0.000000 2.350753 3.796803 5.842053 0.000000 3.223813 4.783471 6.801908 1.394943 0.000000 3.222646 4.433046 6.460425 1.394805 2.415975 0.000000 4.485491 6.048357 8.124575 2.416023 1.394879 2.789698 0.000000 4.484548 5.775092 7.840801 2.415846 2.789646 1.394761 2.415897 0.000000 4.997908 6.466657 8.579913 2.789716 2.415933 2.415963 1.394778 1.394895 0.000000 1.245013 2.505923 4.435081 1.459968 2.472569 2.472608 3.752047 3.751964 4.249684 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7.135887 3.466205 2.860207 6.349067 3.902409 8.437416 6.820402 1.087083 3.283239 2.271725 8.169570 3.873895 2.773779 5.660315 6.930932 7.157696 2.936892 4.593078 3.960589 8.606187 9.228503 8.766175 6.537323 6.853019 7.890233 0.000000 3.871293 2.184006 2.168210 4.933493 5.303648 6.007263 6.623797 7.197553 7.429541 3.730800 2.862889 4.733138 6.238064 7.423621 8.450002 3.287069 1.088063 3.245838 8.460284 2.582836 3.768715 3.829142 4.783809 5.571605 5.601311 7.246702 6.418548 7.092502 8.436473 7.633844 8.396198 8.886765 9.270405 4.277243 0.000000 5.146680 3.296586 2.177125 6.856908 7.895998 7.339977 9.217496 8.748610 9.561548 5.419482 4.684249 7.859342 6.650536 10.419127 9.557677 2.239703 3.217921 1.087365 10.636318 5.376600 5.008251 6.916066 8.330111 8.596302 5.641862 7.333402 6.736200 10.425050 11.341888 10.614772 9.301834 9.604980 10.610168 2.799118 4.238636 0.000000 0.8051970 0.2288997 0.1892455 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 209 210 210 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 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= 10440 NPrTT= 53082 LenC2= 9359 LenP2D= 30417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.27D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -765.695918835026 -765.820509009793 -0.124590174767 -765.925563544857 -0.105054535064 -765.243206470823 0.682357074034 -766.008450398583 -0.765243927760 -766.064151286538 -0.055700887955 -766.067154438517 -0.003003151980 -766.067275463023 -0.000121024506 -766.067305807945 -0.000030344922 -766.067365443256 -0.000059635311 -766.067364942320 0.000000500936 -766.067365776272 -0.000000833951 -766.067365807765 -0.000000031493 -766.067365859136 -0.000000051371 -766.067365860464 -0.000000001329 -766.067365860673 -0.000000000208 -766.067365860643 0.000000000030 -766.067365860675 -0.000000000033 -766.067365861 18 7.636740256824e+02 -4.348321588905e+03 1.535436786220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 4160749568 MDV= 3885953189 LenX= 3885953189 LenY= 3885906092 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.41380681e+00 -2.60386749e-01 -1.37626933e+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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011801477 0.004248694 0.019569694 -0.051974939 0.025349575 -0.010620382 0.035263223 0.003972138 0.010023556 -0.014313450 -0.000919663 -0.010304746 0.006338608 0.014711046 0.003580897 0.010995705 -0.011918686 0.004879789 -0.016169887 0.000682935 -0.003447876 -0.014273161 -0.007207242 -0.002756229 0.000663919 0.000242288 -0.000826877 0.015131143 0.001499509 0.003434838 0.008334069 -0.009960941 -0.003297558 0.002752469 0.007713074 0.003267521 0.005966310 -0.004978754 0.005546620 -0.006017148 0.002882708 -0.003552733 -0.004432019 -0.005319617 -0.003267950 0.000238950 -0.031658700 -0.004681909 -0.004501957 0.035424379 0.006599029 0.024954078 -0.029339353 0.001528111 -0.005104459 -0.001081930 -0.001112796 -0.004327065 0.007021939 -0.003638389 -0.006060867 0.000449491 -0.005626021 0.006645706 -0.001299251 0.001734044 -0.000176526 0.007251817 -0.006457905 -0.004945805 0.004547304 -0.000845322 0.006012878 0.003726637 0.001059959 -0.003086327 -0.005889918 -0.000748289 0.003608287 -0.007221603 -0.006003634 0.001139478 0.007996905 -0.001946449 -0.004369935 -0.002805376 -0.000260690 -0.001469900 0.007961333 0.004175129 0.004149892 -0.007060674 -0.000858603 0.001530338 -0.007350018 0.005194249 -0.005107421 0.000876877 -0.000477413 -0.001515984 -0.002639815 -0.001119438 -0.001693940 0.003816561 0.001000765 0.004014259 -0.003723668 0.000257009 0.051974939 0.010663192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.087941766727 -766.087953800853 -0.000012034125 -766.087953590642 0.000000210210 -766.087953874481 -0.000000283839 -766.087953888816 -0.000000014335 -766.087953893895 -0.000000005080 -766.087953893986 -0.000000000091 -766.087953893991 -0.000000000005 -766.087953893985 0.000000000006 -766.087953894 9 7.622960778677e+02 -4.297111637216e+03 1.510711161307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 4160749568 MDV= 3885953189 LenX= 3885953189 LenY= 3885906092 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778159 -14.060165 -13.978946 -10.010700 -9.967326 -9.944785 -9.928567 -9.927649 -9.927464 -9.924754 -9.922386 -9.921685 -9.908777 -9.908754 -9.908722 -9.902590 -9.900901 -9.900835 -0.975630 -0.933148 -0.814201 -0.800208 -0.737370 -0.725658 -0.692960 -0.670934 -0.666313 -0.656428 -0.623391 -0.590345 -0.580000 -0.540236 -0.525369 -0.510107 -0.502891 -0.474994 -0.460743 -0.448300 -0.426110 -0.418730 -0.403548 -0.391920 -0.390794 -0.385979 -0.383750 -0.377475 -0.369324 -0.367924 -0.362238 -0.362000 -0.361509 -0.356328 -0.353918 -0.349982 -0.335634 -0.328807 -0.311889 -0.303857 -0.302474 -0.244291 -0.226768 -0.216028 -0.213682 -0.205566 -0.200495 -0.089809 -0.043551 -0.042280 -0.015696 0.023843 0.047543 0.066917 0.076418 0.082556 0.086996 0.093735 0.098645 0.101674 0.110383 0.114453 0.122983 0.128344 0.129616 0.137359 0.137791 0.143641 0.144377 0.148316 0.160978 0.161587 0.169137 0.176762 0.179255 0.183681 0.190473 0.204392 0.208556 0.215609 0.219881 0.234333 0.240176 0.244869 0.253113 0.267480 0.269761 0.274733 0.279292 0.284510 0.289192 0.291562 0.298604 0.304579 0.313082 0.323227 0.331973 0.340356 0.345439 0.349257 0.358038 0.360002 0.376252 0.381876 0.382654 0.387788 0.392888 0.402276 0.409153 0.420407 0.424360 0.429215 0.432047 0.439457 0.439778 0.447074 0.453172 0.463858 0.485061 0.493869 0.508480 0.510555 0.532553 0.548027 0.553568 0.571707 0.587391 0.600819 0.602683 0.613098 0.631150 0.641722 0.644219 0.663628 0.712347 0.729487 0.752994 0.755802 0.766332 0.783624 0.802048 0.812146 0.828684 0.853793 0.867626 0.873338 0.884693 0.915245 0.927773 0.951649 0.970711 0.982571 0.995898 1.015015 1.022697 1.034378 1.049599 1.060893 1.076073 1.113990 1.130379 1.136065 1.142099 1.157446 1.159619 1.172492 1.179911 1.191498 1.215678 1.233934 1.245659 1.252744 1.267714 1.284577 1.367585 1.376329 1.414366 1.440956 1.470654 1.718332 22.299548 22.411125 22.465947 22.549955 22.558964 22.584032 22.597541 22.621399 22.630145 22.639565 22.645176 22.652163 22.712458 22.718416 22.846504 31.445043 31.516425 41.541433 29.116339 22.045680 22.047971 15.954289 15.955745 15.955782 15.954785 15.954875 15.956254 15.952269 15.954965 15.954956 15.953498 15.955576 15.956015 15.955788 15.955523 15.955737 2.611604 1.857022 1.953815 1.497904 1.464797 1.592530 1.700196 1.420226 1.670235 1.377797 1.538325 1.519967 1.564559 1.546268 1.608282 1.476172 1.402677 1.427534 1.117140 1.293960 1.247801 1.234385 1.003324 1.644417 0.993649 1.379373 1.590465 1.197992 1.378003 1.080199 1.287003 1.069788 1.368519 1.391742 1.242411 1.116392 1.233189 1.725263 1.497950 1.103723 1.515883 1.711512 1.346477 2.118243 1.267351 1.919000 1.306924 2.053906 1.523697 1.476285 1.734222 1.702780 1.103117 1.073547 1.514546 1.210802 1.327044 1.112497 1.170795 1.468130 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1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13257 0.85906 0.98113 0.87837 1.30810 0.94044 1.10705 0.38294 0.31815 0.24570 1.15923 0.83108 0.83839 0.65364 0.97509 1.00299 1.10787 0.06587 0.08587 0.36556 1.15987 0.83030 0.89429 0.76394 1.04304 0.98432 0.86543 0.17401 0.12297 0.25791 1.17431 0.81376 0.74623 0.46186 0.87754 0.92265 0.81544 -0.05893 -0.05134 0.21457 1.17439 0.81381 0.75008 0.45470 0.90391 0.89435 0.77854 -0.08401 -0.04647 0.21170 1.17438 0.81382 0.74858 0.45207 0.90511 0.89242 0.78358 -0.07458 -0.04723 0.21306 1.17439 0.81390 0.75425 0.39871 0.90040 0.90969 0.77131 -0.22050 -0.09194 0.18654 1.17439 0.81391 0.75374 0.40052 0.90719 0.90338 0.77177 -0.22392 -0.08163 0.18487 1.17438 0.81393 0.75078 0.57066 0.92552 0.91641 0.77556 0.25991 0.25591 0.25931 1.17466 0.81358 0.78818 0.45812 0.92790 0.65760 0.85668 0.09531 0.21807 0.01995 1.17427 0.81412 0.73119 0.69749 0.77716 0.96814 0.91973 0.04689 0.23678 0.14421 1.17417 0.81427 0.72022 0.74077 0.93361 0.88041 0.92290 0.24192 0.17394 0.21220 1.17418 0.81427 0.71996 0.74559 0.91227 0.90002 0.92184 0.22156 0.19340 0.22447 1.17419 0.81429 0.72212 0.73777 0.90702 0.90360 0.92207 0.21435 0.19605 0.22975 1.17419 0.81429 0.72200 0.73787 0.92299 0.88827 0.92124 0.23869 0.17612 0.23133 1.17435 0.81432 0.76166 0.41842 0.87469 0.88485 0.84605 0.01926 0.13646 0.23224 1.17438 0.81436 0.77749 0.40072 0.84315 0.87989 0.85980 0.11639 0.10433 0.22054 1.17439 0.81429 0.76327 0.48943 0.93688 0.83229 0.83092 0.15512 0.09006 0.23322 0.51768 0.24386 0.50529 0.23219 0.50833 0.21457 0.51238 0.23300 0.50829 0.26709 0.50723 0.25359 0.51341 0.24357 0.50826 0.25211 0.50792 0.25952 0.50807 0.26689 0.51217 0.25392 0.50763 0.26208 0.50866 0.26638 0.50762 0.26110 0.51207 0.25242 0.51179 0.23375 0.51286 0.23451 0.51396 0.23558 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.153524 -0.085582 -0.096071 0.083906 0.148993 0.138800 0.403255 0.395780 -0.702370 -0.010048 -0.509980 -0.814409 -0.827562 -0.821214 -0.826968 -0.162314 -0.191053 -0.319872 0.238461 0.262518 0.277100 0.254622 0.224618 0.239176 0.243027 0.239634 0.232562 0.225036 0.233909 0.230282 0.224958 0.231278 0.235509 0.254460 0.252629 0.250456 0.00000 -2.47375773e+00 -8.83483532e-01 -1.01948676e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2877 -2.2456 -2.5913 7.1619 -126.6912 -95.2280 -113.7695 -11.5178 0.4324 -3.0767 -14.7950 16.6683 -1.8732 -11.5178 0.4324 -3.0767 -178.2106 -9.3379 5.9192 -17.9169 -64.1161 18.5219 -0.1467 -2.1601 3.5791 -7.5026 -6381.8894 -1638.2856 -345.7096 -473.5748 199.1833 -111.7251 -11.2716 2.6001 -6.1737 -1249.4172 -1082.7194 -320.3601 -8.9907 -3.1648 -37.9206 0 -766.0879539 4.132E-9 1.285E-5 -10.9997361,12.3924422,-1.3927061,-8.5631758,0.3215043,-2.2874267 C01 [X(C15H18N2O1)] -2.4737577 -0.8834835 -1.0194868 @ 0.000004682 0.000008846 0.000005824 -0.000033848 -0.000069902 0.000015247 -0.000006251 -0.000000445 0.000004183 -0.000026096 -0.000008074 -0.000004771 0.000009504 0.000014939 0.000002738 0.000018529 0.000001594 -0.000010874 -0.000004003 -0.000001638 -0.000002317 -0.000017854 0.000005145 -0.000001254 0.000009044 -0.000001021 0.000016764 0.000005381 0.000003026 -0.000005184 0.000028529 -0.000025538 0.000011815 0.000009768 0.000001964 0.000001163 0.000001999 0.000002366 0.000014550 -0.000003135 0.000000777 -0.000017611 -0.000003857 0.000004812 -0.000012162 -0.000011207 0.000005530 -0.000020902 0.000048632 0.000036786 -0.000011861 -0.000008396 0.000005534 0.000008309 -0.000002873 0.000003969 -0.000003425 -0.000003808 0.000007272 0.000000258 -0.000003560 0.000005065 -0.000008599 0.000000413 -0.000002271 -0.000005725 0.000002996 0.000003179 -0.000008014 -0.000002652 0.000003855 -0.000009186 -0.000003052 0.000002277 -0.000002885 -0.000008918 0.000001180 0.000004872 -0.000004522 -0.000004117 0.000002810 0.000007766 0.000006395 0.000000640 0.000003584 0.000002671 -0.000006050 0.000001075 0.000006577 0.000000197 0.000001686 -0.000003955 0.000014795 -0.000006223 0.000003744 0.000013764 -0.000001473 0.000004812 0.000000131 0.000003987 -0.000006046 0.000018668 -0.000003803 -0.000007612 -0.000003406 -0.000002044 -0.000011695 -0.000002502 224.17329999999987 AuxInfo=1/0/N:14,15,12,13,18,16,9,11,17,7,8,5,6,10,4,3,2,1/E:(1,2)(3,4)(10,11)(12,13)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:36O1NN2C3C3C3C3C3C3C3CCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s10;s5;s6;s7;s8;s2;s2s3;s3s16;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000052759 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:14,15,12,13,18,16,9,11,17,7,8,5,6,10,4,3,2,1/E:(1,2)(3,4)(10,11)(12,13)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:36O1NN2C3C3C3C3C3C3C3CCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s10;s5;s6;s7;s8;s2;s2s3;s3s16;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-555.inp" -scrdir="/scratch/" chk=000052759-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 000052759 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000124 0.000037 0.103482 0.028756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.727811e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1258.0164545082 216 504 216 65 65 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 0 224.17329999999987 AuxInfo=1/0/N:14,15,12,13,18,16,9,11,17,7,8,5,6,10,4,3,2,1/E:(1,2)(3,4)(10,11)(12,13)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:36O1NN2C3C3C3C3C3C3C3CCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s10;s5;s6;s7;s8;s2;s2s3;s3s16;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.839135 0.000000 4.385476 2.270147 0.000000 2.447263 3.877841 5.989709 0.000000 3.227393 4.795500 6.732615 1.425391 0.000000 3.431929 4.583758 6.809229 1.425206 2.494904 0.000000 4.561691 6.089338 8.100822 2.450221 1.425653 2.864433 0.000000 4.706949 5.926053 8.164715 2.451956 2.869176 1.423964 2.480460 0.000000 5.132184 6.533962 8.699748 2.792875 2.447320 2.443911 1.413538 1.414121 0.000000 1.254172 2.534645 4.544595 1.514173 2.530920 2.533385 3.832992 3.835205 4.306525 0.000000 2.455407 1.457034 3.672861 2.572563 3.508962 3.293660 4.717729 4.562643 5.114664 1.550915 0.000000 3.311856 4.838221 6.396204 2.576731 1.520826 3.894497 2.546191 4.389939 3.839183 2.960888 3.820527 0.000000 3.691127 4.399064 6.562593 2.572508 3.892035 1.522559 4.386533 2.548423 3.839782 2.957053 3.412104 5.147496 0.000000 5.699122 7.251102 9.109395 3.853684 2.560564 4.381943 1.517835 3.859275 2.539911 5.091021 5.932455 2.954112 5.903826 0.000000 5.933988 6.971889 9.228100 3.856386 4.387244 2.561727 3.860004 1.518507 2.541415 5.094855 5.682579 5.907819 2.961218 5.076486 0.000000 3.413982 1.402806 2.301893 4.711843 5.828978 5.144180 7.087622 6.539848 7.358376 3.362151 2.554053 6.015996 4.547308 8.355586 7.387262 0.000000 3.566590 1.396207 1.345672 4.860110 5.505008 5.775597 6.852977 7.071860 7.502873 3.500286 2.549230 5.167949 5.749707 7.826868 8.218953 2.246651 0.000000 4.288740 2.232249 1.406137 5.902759 6.891156 6.473948 8.218768 7.874499 8.615488 4.460676 3.652268 6.833825 5.930597 9.392671 8.770426 1.395784 2.185975 0.000000 6.213399 7.603764 9.776666 3.890033 3.436765 3.433645 2.166055 2.166182 1.097161 5.403602 6.172299 4.710380 4.712338 2.723567 2.724632 8.423654 8.566578 9.693323 0.000000 3.095766 2.102104 3.988103 2.812517 3.333290 3.709166 4.486461 4.773343 5.061867 2.149842 1.107950 3.419719 4.158285 5.515109 5.992901 3.415008 2.692621 4.301747 6.069380 0.000000 3.214592 2.118138 4.338819 2.749804 3.860554 2.977208 4.845839 4.183244 4.946455 2.176907 1.105637 4.508110 2.824189 6.169269 5.086303 2.808479 3.357937 4.067491 5.947102 1.766614 0.000000 2.597454 4.047391 5.412182 2.711088 2.197182 4.133668 3.480542 4.930258 4.643077 2.484350 3.281447 1.101083 5.143435 4.048537 6.430124 5.213850 4.241535 5.906542 5.604147 2.973231 4.164316 0.000000 4.206391 5.218173 6.683189 3.302291 2.181793 4.539392 2.867977 4.898779 4.197881 3.700269 4.201134 1.107388 5.829474 2.920811 6.390559 6.512729 5.397088 7.269054 4.952008 3.522084 4.850175 1.790165 0.000000 3.829787 5.739553 7.168097 3.316456 2.175167 4.541702 2.845262 4.888755 4.180887 3.753526 4.804405 1.106359 5.824222 2.879451 6.372976 6.844558 6.012650 7.611252 4.929132 4.488705 5.509470 1.771703 1.774276 0.000000 3.004088 3.638233 5.678358 2.707139 4.124067 2.196161 4.915373 3.471171 4.630185 2.496990 2.931246 5.140693 1.103031 6.412900 4.041352 3.608969 4.992355 4.963629 5.590405 3.877681 2.520904 4.904310 5.890790 5.823586 0.000000 4.362657 5.364525 7.447507 3.356303 4.565786 2.175852 4.873539 2.781050 4.131315 3.837797 4.464458 5.878214 1.105311 6.356822 2.758439 5.355347 6.716709 6.710881 4.860227 5.237766 3.910989 5.932353 6.635620 6.415801 1.771263 0.000000 4.478856 4.541972 6.704236 3.253427 4.517384 2.190620 4.922722 2.955311 4.269299 3.588879 3.587521 5.776454 1.108300 6.415993 3.077789 4.646549 5.911049 6.037172 5.049200 4.255955 2.708948 5.785004 6.305990 6.564600 1.791986 1.773450 0.000000 5.975838 7.194594 8.941470 4.226428 2.888891 4.912595 2.185854 4.527807 3.286639 5.302532 5.917550 2.914307 6.417268 1.107025 5.782066 8.408632 7.623742 9.365413 3.505677 5.309663 6.209735 3.982816 2.466659 2.994721 6.868756 7.010142 6.823257 0.000000 6.634570 8.163398 10.099373 4.624216 3.475418 4.873542 2.174015 4.043981 2.630279 5.978024 6.792960 4.046393 6.365567 1.103021 5.001770 9.226347 8.812247 10.323310 2.345721 6.399970 6.900846 5.134827 3.981466 3.945145 7.012259 6.703318 6.812128 1.785136 0.000000 5.702022 7.563043 9.290396 4.229744 2.891739 4.904209 2.183775 4.513950 3.277581 5.326134 6.344922 2.928472 6.395142 1.107053 5.757183 8.646034 8.054952 9.611033 3.493578 5.984294 6.720865 3.977012 3.060777 2.440345 6.791200 6.784699 7.045315 1.774983 1.784670 0.000000 6.229323 6.819555 9.069259 4.219608 4.924958 2.869635 4.548152 2.187205 3.310403 5.287777 5.587554 6.424471 2.886277 5.808808 1.106589 7.155543 8.105810 8.547479 3.540500 5.917801 4.813523 6.856980 6.830198 7.030627 3.980985 2.799614 2.596742 6.375169 5.772405 6.580664 0.000000 6.010800 7.268935 9.473181 4.244774 4.902436 2.918494 4.493359 2.184495 3.254739 5.353672 6.088877 6.397502 2.977373 5.727459 1.107478 7.520033 8.559754 8.897181 3.457094 6.556656 5.525159 6.838507 7.022134 6.767383 3.970629 2.374538 3.278902 6.537340 5.677702 6.254276 1.776237 0.000000 6.828798 7.922805 10.186755 4.625246 4.878288 3.474144 4.045061 2.173697 2.632006 5.979209 6.578211 6.367626 4.051943 5.002805 1.103006 8.419223 9.122541 9.795228 2.348213 6.765500 6.010434 7.029488 6.751734 6.746999 5.127107 3.837230 4.124526 5.730548 4.689884 5.725547 1.785107 1.783418 0.000000 3.585554 2.184989 3.369708 4.637450 5.913093 4.777382 7.065301 6.152366 7.135887 3.466206 2.860206 6.349066 3.902409 8.437416 6.820402 1.087083 3.283238 2.271725 8.169570 3.873895 2.773779 5.660315 6.930932 7.157696 2.936891 4.593078 3.960589 8.606186 9.228503 8.766175 6.537323 6.853019 7.890233 0.000000 3.871293 2.184006 2.168210 4.933493 5.303648 6.007264 6.623797 7.197553 7.429541 3.730801 2.862890 4.733138 6.238064 7.423621 8.450003 3.287070 1.088064 3.245839 8.460285 2.582836 3.768715 3.829142 4.783809 5.571605 5.601311 7.246702 6.418548 7.092503 8.436473 7.633845 8.396199 8.886766 9.270406 4.277243 0.000000 5.146680 3.296586 2.177124 6.856907 7.895998 7.339976 9.217495 8.748609 9.561548 5.419482 4.684249 7.859342 6.650536 10.419127 9.557677 2.239703 3.217920 1.087365 10.636318 5.376600 5.008250 6.916065 8.330111 8.596302 5.641861 7.333401 6.736199 10.425050 11.341888 10.614772 9.301834 9.604979 10.610168 2.799118 4.238636 0.000000 C15H18N2O 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 0 224.17329999999987 AuxInfo=1/0/N:14,15,12,13,18,16,9,11,17,7,8,5,6,10,4,3,2,1/E:(1,2)(3,4)(10,11)(12,13)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:36O1NN2C3C3C3C3C3C3C3CCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s10;s5;s6;s7;s8;s2;s2s3;s3s16;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8051971 0.2288997 0.1892455 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= 10440 NPrTT= 53082 LenC2= 9359 LenP2D= 30417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.27D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -765.739394494422 -765.852164560801 -0.112770066379 -765.947893451395 -0.095728890593 -765.370751238493 0.577142212901 -766.041663538856 -0.670912300363 -766.085080333909 -0.043416795053 -766.087885986285 -0.002805652376 -766.087975225955 -0.000089239670 -766.087996830551 -0.000021604597 -766.087968764649 0.000028065902 -766.087968546379 0.000000218270 -766.087969281915 -0.000000735536 -766.087969393204 -0.000000111289 -766.087969459554 -0.000000066350 -766.087969461412 -0.000000001858 -766.087969461677 -0.000000000265 -766.087969461678 -0.000000000002 -766.087969461687 -0.000000000008 -766.087969462 18 7.622959735958e+02 -4.297111390081e+03 1.510710992516e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905788. IVT= 161974 IEndB= 161974 NGot= 4160749568 MDV= 3885952829 LenX= 3885952829 LenY= 3885905732 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= 23436 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= 4160748988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754437. 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= 23436 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= 9.82D-15 1.00D-09 XBig12= 3.37D+02 8.77D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 1.01D+02 2.52D+00. 108 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 5.23D-01 6.70D-02. 108 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 3.28D-04 1.75D-03. 67 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 3.15D-08 1.78D-05. 8 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 2.43D-12 9.35D-08. 2 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 1.38D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 509 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.744 0.494 192.553 -15.585 4.326 106.758 370.260 9.119 360.759 -45.478 7.733 197.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1880.600S 2017-05-18T07:15:03.000+02:00 -18.77816 -14.06017 -13.97895 -10.01070 -9.96733 -9.94479 -9.92857 -9.92766 -9.92747 -9.92476 -9.92239 -9.92169 -9.90878 -9.90876 -9.90872 -9.90259 -9.90090 -9.90083 -0.97563 -0.93315 -0.81420 -0.80021 -0.73737 -0.72566 -0.69296 -0.67094 -0.66631 -0.65643 -0.62339 -0.59035 -0.58000 -0.54024 -0.52537 -0.51011 -0.50289 -0.47499 -0.46075 -0.44830 -0.42611 -0.41873 -0.40355 -0.39192 -0.39079 -0.38598 -0.38375 -0.37748 -0.36933 -0.36793 -0.36224 -0.36200 -0.36151 -0.35633 -0.35392 -0.34998 -0.33563 -0.32881 -0.31189 -0.30386 -0.30248 -0.24429 -0.22677 -0.21603 -0.21369 -0.20557 -0.20050 -0.08981 -0.04355 -0.04228 -0.01570 0.02384 0.04754 0.06691 0.07642 0.08255 0.08699 0.09373 0.09864 0.10167 0.11037 0.11445 0.12298 0.12834 0.12961 0.13736 0.13779 0.14363 0.14437 0.14831 0.16097 0.16159 0.16913 0.17676 0.17925 0.18368 0.19047 0.20438 0.20855 0.21560 0.21987 0.23434 0.24017 0.24485 0.25309 0.26748 0.26977 0.27473 0.27928 0.28452 0.28917 0.29156 0.29859 0.30456 0.31306 0.32320 0.33195 0.34036 0.34543 0.34926 0.35804 0.35998 0.37625 0.38187 0.38264 0.38779 0.39289 0.40228 0.40914 0.42039 0.42435 0.42919 0.43204 0.43945 0.43978 0.44707 0.45316 0.46385 0.48505 0.49387 0.50848 0.51055 0.53256 0.54803 0.55356 0.57172 0.58740 0.60082 0.60268 0.61309 0.63115 0.64172 0.64420 0.66363 0.71236 0.72949 0.75298 0.75581 0.76632 0.78363 0.80207 0.81216 0.82869 0.85379 0.86763 0.87333 0.88469 0.91524 0.92778 0.95163 0.97071 0.98256 0.99589 1.01501 1.02269 1.03438 1.04959 1.06089 1.07607 1.11399 1.13038 1.13607 1.14207 1.15744 1.15962 1.17249 1.17991 1.19149 1.21567 1.23393 1.24565 1.25274 1.26772 1.28456 1.36758 1.37632 1.41437 1.44095 1.47065 1.71834 22.29955 22.41112 22.46595 22.54995 22.55896 22.58403 22.59754 22.62140 22.63014 22.63956 22.64517 22.65216 22.71246 22.71841 22.84650 31.44503 31.51642 41.54144 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.153512 -0.085581 -0.096045 0.083983 0.149070 0.138623 0.403167 0.395883 -0.702381 -0.010041 -0.510002 -0.814346 -0.827637 -0.821224 -0.826999 -0.162408 -0.191048 -0.319869 0.238473 0.262530 0.277096 0.254624 0.224595 0.239173 0.243040 0.239652 0.232585 0.225043 0.233912 0.230289 0.224967 0.231282 0.235520 0.254514 0.252612 0.250461 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C C C C C C C C C -0.153512 -0.085581 -0.096045 0.083983 0.149070 0.138623 0.403167 0.395883 -0.463909 -0.010041 0.029624 -0.095954 -0.112361 -0.131979 -0.135230 0.092106 0.061564 -0.069408 0.00000 2.51232339e+00 7.59317575e-01 -1.02528123e+00 2.24744101e+02 4.94024140e-01 1.92553306e+02 -1.55853558e+01 4.32640606e+00 1.06757568e+02 -0.0003 -0.0003 0.0004 2.0185 6.5168 9.1506 18.9302 26.9280 47.1798 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 18.1557 26.5689 47.0905 55.4090 96.5302 104.4943 112.5894 121.7763 135.0265 155.9926 166.4727 180.7718 205.2332 260.5012 285.8025 296.4259 320.2069 331.7837 340.1268 346.3577 387.4762 431.4299 481.7936 499.4638 570.5089 585.8455 588.1812 615.1887 650.8828 658.9540 678.1574 718.2918 754.5387 768.6389 794.0474 819.6640 840.5031 846.4175 878.5065 885.8720 940.1600 967.7978 993.8655 1011.5728 1013.6798 1020.9648 1025.2253 1040.5067 1051.4984 1052.6603 1055.7996 1088.1163 1102.2011 1107.8289 1160.7400 1223.3792 1230.4591 1246.5405 1269.3989 1302.7140 1319.3728 1343.7240 1354.1999 1358.2936 1391.9668 1395.7883 1397.5623 1408.0002 1411.6479 1426.1147 1451.4049 1456.0785 1461.0293 1463.0099 1472.8373 1475.3472 1479.3997 1480.0820 1481.5813 1487.4369 1492.4317 1579.3780 1609.7306 1630.9680 2968.2078 2970.2361 2970.6904 2975.9796 2995.3679 3041.5461 3042.1469 3046.4014 3047.9669 3050.0159 3082.0773 3084.3524 3085.4483 3102.5416 3117.0871 3222.5058 3227.1313 3250.9658 5.3740 3.9108 4.6319 3.8738 4.9326 1.6471 1.3090 1.3567 1.6725 2.7519 1.1384 1.7778 2.3317 3.6179 6.5157 2.6673 2.4515 2.3517 2.9343 2.7588 4.4285 4.5494 3.1708 4.6693 4.1348 3.1670 2.8942 3.2148 3.3818 3.9167 4.3350 1.2851 3.1587 1.5925 4.6532 3.0676 1.6210 3.3813 6.2910 1.3088 2.3637 2.1691 1.3332 3.0616 1.5985 1.4141 1.4635 2.4162 1.6108 1.6734 1.6923 2.5287 2.8266 1.8341 1.4162 1.5460 5.7908 1.3998 1.8762 2.0643 2.8792 4.5358 6.1560 3.6545 3.0752 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