Gaussian 09 GINC-KIMIK2031 CBGUSER 000283592 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:5,6,11,12,7,8,13,14,9,10,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:38O1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;;s11;s11;s12;s1s3s13;s2s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25624.inp" -scrdir="/scratch/" chk=000283592.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283592 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 16 9 15 37 10 16 38 6 7 17 18 8 19 20 9 21 22 10 23 24 25 26 27 28 12 13 29 30 14 31 32 15 33 34 16 35 36 1.2248 1.2263 1.4835 1.3933 1.0272 1.484 1.3957 1.0134 1.5339 1.5336 1.1131 1.1054 1.5342 1.1079 1.1081 1.538 1.1069 1.1088 1.5375 1.1074 1.1092 1.1118 1.118 1.113 1.1191 1.5355 1.527 1.1152 1.1077 1.5356 1.1094 1.1075 1.5201 1.1117 1.1123 1.5173 1.1062 1.1122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 9 9 15 10 10 16 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 3 3 3 7 7 25 4 4 4 8 8 27 12 12 12 13 13 29 11 11 11 14 14 31 11 11 11 15 15 33 12 12 12 16 16 35 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 15 37 37 16 38 38 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 3 13 13 4 14 14 119.9366 116.062 120.9723 120.4458 116.0056 121.3597 111.5161 109.4577 110.2913 109.8997 110.1199 105.3745 113.1633 109.5031 109.6596 109.5632 109.0441 105.6311 112.5781 110.0124 110.7207 109.1646 108.9535 105.1314 114.2806 108.9513 109.5477 109.9645 108.1673 105.5671 112.4132 108.0019 108.6487 110.9424 109.4535 107.217 112.9177 108.1349 108.7126 110.0231 110.0906 106.7517 112.5597 109.8653 109.8032 109.9486 109.2723 105.1241 111.914 110.3365 109.8399 109.6475 109.4406 105.4576 115.8808 109.8596 110.4204 107.6912 107.4128 104.9761 110.626 109.7133 110.1872 112.6547 108.1843 105.3273 121.1447 121.1097 117.5811 120.5191 123.4776 115.9227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 15 15 15 37 37 37 9 9 37 37 16 16 16 38 38 38 10 10 38 38 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 13 13 13 29 29 29 30 30 30 12 12 12 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 11 11 33 33 34 34 12 12 35 35 36 36 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 25 26 7 25 26 1 13 1 13 8 27 28 8 27 28 2 14 2 14 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 1 3 1 3 1 3 2 4 2 4 2 4 -93.9492 143.3288 27.3435 66.5647 -56.1573 -172.1426 -7.2449 177.3657 -166.7887 17.8219 -107.6726 130.3459 14.8047 55.7423 -66.2392 178.2197 -8.6546 174.4966 -171.1715 11.9798 -174.6935 -52.1523 63.3197 -52.8696 69.6716 -174.8564 62.6242 -174.8345 -59.3625 154.8655 -83.141 32.6313 33.2976 155.2911 -88.9366 -82.3541 39.6393 155.4117 57.6028 -178.9657 -63.9404 -64.9051 58.5264 173.5517 179.9334 -56.6351 58.3902 -74.4248 46.6257 164.7439 163.1032 -75.8463 42.2719 48.8014 169.8518 -72.03 54.0635 174.977 -67.6399 -68.8201 52.0934 169.4765 176.3635 -62.723 54.6601 160.1771 37.7919 -78.0512 37.2943 -85.091 159.0659 -77.8537 159.761 43.918 -63.2953 174.4043 59.0855 59.5408 -62.7596 -178.0784 174.4354 52.135 -63.1838 -73.346 161.7609 46.2356 49.4315 -75.4616 169.0131 164.6532 39.7601 -75.7652 146.9849 -37.6239 -89.5738 85.8173 23.027 -161.5819 51.6782 -131.5765 174.8841 -8.3706 -69.1019 107.6435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 9260 LenP2D= 30501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.97D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00290 0.00320 0.00367 0.00463 0.00530 0.00648 0.00799 0.00964 0.01074 0.01207 0.01821 0.02060 0.02141 0.03022 0.03195 0.03400 0.03412 0.03556 0.03726 0.03742 0.04246 0.04375 0.04545 0.04693 0.04725 0.04777 0.04807 0.04974 0.05119 0.05220 0.05422 0.05943 0.06001 0.07739 0.07783 0.08411 0.08421 0.08447 0.08479 0.08634 0.08648 0.09085 0.09173 0.09497 0.09557 0.09994 0.10165 0.12296 0.12352 0.12400 0.12651 0.12849 0.13209 0.13384 0.14802 0.15343 0.15526 0.16203 0.20532 0.21584 0.21929 0.22080 0.22121 0.22490 0.24010 0.24379 0.25382 0.25949 0.27943 0.28135 0.28701 0.28848 0.28919 0.29145 0.29509 0.29604 0.30913 0.31321 0.31652 0.31792 0.32224 0.32308 0.32334 0.32379 0.32422 0.32512 0.32641 0.32685 0.32734 0.32802 0.32815 0.32827 0.32871 0.32913 0.32958 0.33040 0.33086 0.33773 0.34114 0.34702 0.35758 0.43431 0.44834 0.46052 0.46641 0.75664 0.93469 RFO step: Lambda=-1.27278202D-06. 1 2 3 0.00211552 0.00000415 0.00000000 0.00000347 0.00000110 0.00000110 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.40763 2.41613 2.79049 2.61753 1.94178 2.78890 2.61138 1.93131 2.92331 2.93565 2.08806 2.09665 2.92646 2.09688 2.09551 2.92998 2.09424 2.09385 2.93554 2.09740 2.09607 2.09314 2.08501 2.09212 2.08308 2.93259 2.91947 2.08743 2.09475 2.94369 2.09342 2.09218 2.91317 2.09510 2.08974 2.89424 2.09161 2.09255 2.10999 2.06664 2.10291 2.15175 2.06408 2.06495 1.97654 1.89288 1.91377 1.90261 1.91818 1.85574 1.99830 1.89021 1.91640 1.90449 1.89711 1.85170 1.97731 1.92639 1.92440 1.89754 1.87813 1.85543 2.00165 1.90696 1.91758 1.90954 1.86727 1.85500 1.97161 1.89979 1.85587 1.91930 1.92130 1.89355 1.98188 1.90351 1.85097 1.91032 1.93424 1.87952 1.97233 1.91106 1.90123 1.92916 1.89694 1.84875 1.97901 1.91387 1.90882 1.90160 1.90022 1.85626 2.05481 1.91495 1.93380 1.85611 1.84336 1.84830 1.93602 1.92743 1.90558 1.92922 1.89305 1.87091 2.13302 2.09718 2.05204 2.12559 2.13096 2.02618 -1.79515 2.35087 0.31409 1.25523 -0.88194 -2.91872 -0.01719 -3.11222 -3.06567 0.12248 -1.91229 2.23557 0.21590 1.15346 -0.98187 -3.00154 -0.04978 3.06022 -3.11549 -0.00549 -3.07560 -0.94645 1.06821 -0.96133 1.16782 -3.10070 1.05821 -3.09582 -1.08116 2.53176 -1.61892 0.42580 0.42298 2.55548 -1.68298 -1.60448 0.52801 2.57274 1.00342 -3.12897 -1.10024 -1.11792 1.03287 3.06161 -3.12996 -0.97917 1.04956 -1.25079 0.87545 2.96079 2.88391 -1.27304 0.81231 0.88118 3.00741 -1.19043 0.94752 3.07908 -1.13368 -1.20189 0.92967 3.00009 3.07874 -1.07289 0.99753 2.77651 0.64679 -1.38242 0.61789 -1.51183 2.74214 -1.39647 2.75700 0.72778 -1.15795 3.00029 0.96558 0.99067 -1.13428 3.11420 3.01260 0.88765 -1.14706 -1.34283 2.79526 0.74238 0.79371 -1.35138 2.87892 2.81130 0.66621 -1.38668 2.75314 -0.43402 -1.37515 1.72088 0.58375 -2.60341 0.94036 -2.16953 3.08442 -0.02547 -1.15233 2.02096 -0.00006 0.00014 0.00004 -0.00019 0.00009 0.00002 -0.00007 -0.00008 -0.00003 -0.00003 -0.00001 -0.00007 -0.00004 -0.00003 -0.00003 0.00000 -0.00004 -0.00002 0.00007 -0.00005 -0.00001 0.00005 0.00012 0.00002 0.00010 0.00004 0.00005 0.00001 -0.00001 -0.00012 -0.00006 0.00000 -0.00012 0.00001 -0.00003 -0.00012 0.00005 -0.00003 0.00007 -0.00002 -0.00005 -0.00002 0.00000 0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00005 0.00002 0.00001 0.00001 0.00003 -0.00001 0.00006 -0.00001 -0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00004 -0.00001 -0.00004 0.00001 0.00004 0.00001 -0.00001 -0.00004 -0.00002 0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00003 0.00003 0.00001 0.00011 -0.00008 0.00006 -0.00001 -0.00009 0.00001 -0.00003 -0.00013 0.00015 -0.00003 -0.00012 0.00014 -0.00003 -0.00002 -0.00004 0.00001 0.00002 0.00000 -0.00002 0.00007 -0.00006 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00008 -0.00010 0.00008 -0.00011 0.00001 0.00002 0.00001 0.00000 0.00000 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0.00005 -0.00031 -0.00070 -0.00058 0.00098 0.00136 0.00058 0.00078 0.00116 0.00038 0.00128 0.00165 0.00088 0.00039 0.00117 0.00093 0.00068 0.00146 0.00121 0.00078 0.00155 0.00131 0.00597 0.00405 0.00607 0.00415 0.00617 0.00425 -0.00675 -0.00231 -0.00739 -0.00296 -0.00762 -0.00319 0.00031 0.00039 0.00000 -0.00037 0.00018 -0.00003 -0.00025 -0.00003 -0.00003 0.00015 0.00001 -0.00012 -0.00018 0.00002 -0.00004 -0.00010 -0.00010 0.00002 0.00016 -0.00008 -0.00002 0.00008 0.00017 -0.00006 0.00017 0.00012 -0.00014 -0.00003 -0.00002 -0.00039 -0.00007 -0.00001 -0.00006 -0.00003 0.00001 0.00002 0.00005 -0.00003 0.00018 0.00024 -0.00025 -0.00004 0.00037 -0.00035 -0.00032 -0.00016 0.00003 0.00003 0.00014 0.00031 -0.00002 0.00008 0.00003 0.00002 -0.00001 -0.00009 0.00011 0.00002 -0.00011 -0.00018 0.00006 0.00011 0.00020 0.00002 -0.00013 -0.00007 -0.00011 0.00008 -0.00016 0.00027 -0.00012 -0.00006 -0.00008 0.00017 0.00022 -0.00034 0.00012 -0.00021 -0.00006 0.00028 -0.00036 0.00009 0.00007 0.00009 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0.00206 0.00532 0.00210 -0.00786 -0.00157 -0.00817 -0.00188 -0.00838 -0.00209 2.40794 2.41652 2.79048 2.61716 1.94196 2.78886 2.61113 1.93129 2.92328 2.93579 2.08808 2.09652 2.92627 2.09690 2.09547 2.92988 2.09414 2.09387 2.93570 2.09732 2.09605 2.09322 2.08518 2.09207 2.08325 2.93271 2.91934 2.08740 2.09473 2.94331 2.09335 2.09217 2.91311 2.09507 2.08976 2.89426 2.09166 2.09252 2.11017 2.06688 2.10266 2.15171 2.06444 2.06461 1.97622 1.89272 1.91380 1.90265 1.91832 1.85605 1.99828 1.89029 1.91643 1.90451 1.89709 1.85161 1.97741 1.92641 1.92429 1.89736 1.87819 1.85554 2.00185 1.90698 1.91745 1.90947 1.86716 1.85508 1.97145 1.90007 1.85575 1.91924 1.92123 1.89371 1.98210 1.90317 1.85109 1.91011 1.93418 1.87980 1.97197 1.91115 1.90131 1.92925 1.89679 1.84905 1.97920 1.91389 1.90857 1.90172 1.90008 1.85632 2.05459 1.91535 1.93385 1.85587 1.84319 1.84849 1.93642 1.92717 1.90591 1.92885 1.89285 1.87100 2.13307 2.09659 2.05245 2.12541 2.13067 2.02645 -1.79937 2.34663 0.30959 1.25321 -0.88397 -2.92101 -0.01804 -3.10976 -3.06880 0.12266 -1.91112 2.23710 0.21721 1.15437 -0.98060 -3.00049 -0.04638 3.05735 -3.11187 -0.00814 -3.07513 -0.94592 1.06869 -0.96113 1.16808 -3.10049 1.05870 -3.09527 -1.08066 2.52784 -1.62300 0.42180 0.41945 2.55180 -1.68659 -1.60850 0.52386 2.56866 1.00515 -3.12718 -1.09841 -1.11629 1.03457 3.06333 -3.12823 -0.97737 1.05140 -1.25051 0.87591 2.96138 2.88421 -1.27254 0.81292 0.88142 3.00784 -1.18987 0.94890 3.08002 -1.13256 -1.20063 0.93050 3.00110 3.08000 -1.07207 0.99853 2.77695 0.64694 -1.38221 0.61840 -1.51161 2.74243 -1.39641 2.75676 0.72762 -1.15719 3.00120 0.96598 0.99135 -1.13345 3.11452 3.01360 0.88880 -1.14641 -1.34189 2.79658 0.74353 0.79489 -1.34983 2.88031 2.81253 0.66781 -1.38524 2.75823 -0.43214 -1.36987 1.72294 0.58906 -2.60131 0.93250 -2.17110 3.07625 -0.02735 -1.16071 2.01887 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000047 0.009557 0.002115 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.951597e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 16 9 15 37 10 16 38 6 7 17 18 8 19 20 9 21 22 10 23 24 25 26 27 28 12 13 29 30 14 31 32 15 33 34 16 35 36 1.2741 1.2786 1.4767 1.3851 1.0275 1.4758 1.3819 1.022 1.5469 1.5535 1.105 1.1095 1.5486 1.1096 1.1089 1.5505 1.1082 1.108 1.5534 1.1099 1.1092 1.1076 1.1033 1.1071 1.1023 1.5519 1.5449 1.1046 1.1085 1.5577 1.1078 1.1071 1.5416 1.1087 1.1058 1.5316 1.1068 1.1073 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 9 9 15 10 10 16 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 3 3 3 7 7 25 4 4 4 8 8 27 12 12 12 13 13 29 11 11 11 14 14 31 11 11 11 15 15 33 12 12 12 16 16 35 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 15 37 37 16 38 38 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 3 13 13 4 14 14 120.8937 118.4096 120.4878 123.2861 118.2628 118.3132 113.2471 108.4541 109.6512 109.0117 109.9035 106.3261 114.4943 108.3011 109.8019 109.1193 108.6962 106.0947 113.2914 110.3737 110.2602 108.7208 107.6089 106.3085 114.6863 109.2606 109.8691 109.4083 106.9867 106.2838 112.9649 108.8501 106.3336 109.9678 110.0827 108.4921 113.5533 109.0632 106.0528 109.4533 110.824 107.6885 113.0059 109.4958 108.9327 110.5329 108.6866 105.9255 113.3891 109.6568 109.3673 108.9535 108.8743 106.3561 117.7318 109.7187 110.7984 106.3474 105.6166 105.8997 110.9259 110.4335 109.1816 110.5359 108.4637 107.1954 122.2132 120.1598 117.5732 121.7876 122.0952 116.0914 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 15 15 15 37 37 37 9 9 37 37 16 16 16 38 38 38 10 10 38 38 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 13 13 13 29 29 29 30 30 30 12 12 12 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 11 11 33 33 34 34 12 12 35 35 36 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 7 25 26 7 25 26 1 13 1 13 8 27 28 8 27 28 2 14 2 14 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 1 3 1 3 1 3 2 4 2 4 2 -102.8543 134.6947 17.9962 71.9193 -50.5316 -167.2301 -0.985 -178.317 -175.6502 7.0178 -109.566 128.0885 12.3701 66.0885 -56.257 -171.9753 -2.852 175.3378 -178.5045 -0.3147 -176.219 -54.2277 61.2038 -55.0799 66.9114 -177.6571 60.6311 -177.3776 -61.946 145.0594 -92.7576 24.3966 24.2352 146.4183 -96.4275 -91.9301 30.253 147.4072 57.4918 -179.2768 -63.039 -64.052 59.1794 175.4172 -179.3336 -56.1022 60.1355 -71.6648 50.1593 169.641 165.2359 -72.94 46.5417 50.4878 172.3119 -68.2065 54.2891 176.4185 -64.9552 -68.863 53.2663 171.8926 176.3985 -61.4721 57.1542 159.0824 37.0586 -79.2069 35.4025 -86.6212 157.1133 -80.0119 157.9643 41.6988 -66.3457 171.9038 55.3239 56.7611 -64.9894 178.4307 172.609 50.8585 -65.7215 -76.9385 160.1567 42.535 45.4762 -77.4286 164.9497 161.0757 38.1709 -79.4509 157.7434 -24.8673 -78.7901 98.5992 33.4462 -149.1644 53.8788 -124.3049 176.7244 -1.4593 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:5,6,11,12,7,8,13,14,9,10,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:38O1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;;s11;s11;s12;s1s3s13;s2s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.109792 0.000000 2.281850 3.156305 0.000000 6.433184 2.278185 4.828824 0.000000 4.807721 3.252242 3.176850 3.566108 0.000000 5.634452 3.715430 4.298747 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0.000000 4.673074 4.087700 4.297587 4.368620 5.776944 5.636217 5.669468 6.217175 5.548819 5.709542 2.184844 1.107134 2.986873 2.183596 3.857342 3.470606 5.284960 6.853989 4.670945 6.409577 6.701173 5.047132 6.436313 7.253120 6.304814 6.017178 6.482489 5.913997 3.067996 2.397345 1.773052 0.000000 2.847520 4.708243 3.042022 6.477492 6.135649 6.924955 5.483493 7.838442 4.352839 7.335219 2.184435 3.529826 1.108678 4.764317 2.137228 5.189274 5.536097 6.965504 6.362816 7.685090 6.349854 5.324969 8.520619 8.570180 4.823736 4.405839 8.282788 6.938702 2.562427 2.445407 3.745314 3.903772 0.000000 2.556802 4.970420 3.322641 6.178030 6.041953 6.493262 5.304170 7.505641 4.575965 7.192946 2.196118 2.810913 1.105845 4.331242 2.125373 5.048956 5.633827 7.027077 5.716499 7.143319 6.177056 4.796355 7.998891 8.372237 5.365096 4.585526 8.163326 7.053083 3.111670 2.556420 2.857023 2.809430 1.767430 0.000000 6.285857 3.353346 5.100175 2.536023 5.311548 4.785763 5.840326 4.774463 6.111007 4.007983 3.526800 2.203517 4.773001 1.106831 5.292641 2.181763 4.753641 6.271674 3.955623 5.670294 6.881638 5.398594 4.826452 5.822154 6.663492 6.895608 4.514299 4.475995 3.753012 3.840226 2.647393 2.401122 5.666625 4.970030 0.000000 6.208223 2.813110 4.838191 3.158793 5.702879 5.623371 6.205155 5.601816 6.060249 4.500336 2.714162 2.187741 4.232089 1.107328 5.040868 2.155480 4.866004 6.583813 4.968343 6.644774 7.307133 5.981865 5.932247 6.516203 6.425426 6.863956 4.989797 4.572522 2.666801 2.745661 3.084246 2.643330 4.856531 4.670958 1.782110 0.000000 3.245770 2.169226 1.027544 4.012326 3.090960 4.054072 2.943025 4.867226 2.163374 4.448767 2.557139 3.000160 2.667228 3.538330 2.102066 2.977784 2.353249 3.872523 3.810721 4.926858 3.963551 3.176537 5.716729 5.464568 2.471731 2.997314 5.463671 3.934287 2.044141 3.590644 2.689440 4.027190 3.203839 3.610140 4.477509 4.040380 0.000000 7.076440 3.224569 5.460463 1.022007 4.345546 3.483667 5.357847 2.908262 6.027327 2.156607 4.967194 3.772842 6.078986 2.584375 6.112156 2.072143 3.941431 5.086589 3.011092 4.351971 6.261478 5.130289 2.844876 3.899762 6.407173 6.972328 2.499496 2.991535 4.821779 5.556468 3.702634 4.315494 6.989050 6.469329 2.193087 3.297429 4.787379 0.000000 0.6605805 0.4067497 0.2818711 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 9239 LenP2D= 30284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.20D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -729.087664398959 -729.052164041909 0.035500357050 -729.366575243335 -0.314411201426 -729.385149262888 -0.018574019552 -729.500252334702 -0.115103071814 -729.503623568932 -0.003371234230 -729.503957162037 -0.000333593105 -729.503974530679 -0.000017368642 -729.503978606115 -0.000004075436 -729.503950138083 0.000028468032 -729.503950218217 -0.000000080134 -729.503950306872 -0.000000088654 -729.503950422345 -0.000000115473 -729.503950428582 -0.000000006237 -729.503950428895 -0.000000000313 -729.503950428971 -0.000000000075 -729.503950428994 -0.000000000023 -729.503950429 17 7.263129151302e+02 -4.133677710123e+03 1.461388355704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.38480876e+00 -1.48463130e-01 -4.85182913e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.051586321 0.026521465 -0.035955789 -0.033196226 0.013752989 0.057263739 0.004659421 0.004808954 -0.001345590 -0.007943861 0.010699985 0.011687579 0.001325977 -0.005565540 0.002588037 0.001461317 0.002742726 -0.001095563 -0.004244534 0.004426876 -0.001232836 0.005665723 0.006892756 -0.004582600 -0.012925548 -0.000474450 0.003358842 0.006624355 -0.004571930 0.009881855 0.002593265 -0.002428445 0.012269353 -0.003675674 -0.001903782 -0.004612405 -0.007056002 -0.012790584 0.000473623 0.005080900 -0.007980814 -0.006710612 0.039039658 -0.014785913 0.031827148 0.045601717 -0.012124198 -0.051412749 -0.001706158 0.003926034 -0.004549419 0.000537574 0.003008695 0.000577991 -0.001031528 -0.001240341 0.000546549 0.000050771 0.000595438 -0.000342280 -0.000464419 0.001744749 0.000460405 -0.000368254 -0.001786317 0.001775618 0.002041719 -0.000655223 -0.001236661 0.000259610 -0.000947349 0.001015491 0.000996424 0.000097932 -0.002830539 0.007450140 -0.006775727 0.002289494 -0.002977142 0.001477519 -0.000608089 0.003602019 -0.004989862 -0.010617373 -0.002638462 -0.002839863 -0.006418001 0.000305730 -0.000959492 -0.001514162 0.000600806 -0.000237119 0.001339839 -0.000269815 -0.000569829 0.000448242 0.001163410 0.001601085 -0.000177646 0.001548268 0.004502007 0.001983203 0.002630479 0.003760654 0.000765018 -0.002386845 0.002069664 0.000074535 -0.002184295 -0.002926555 0.001079725 0.001415800 -0.006076196 -0.006463972 0.057263739 0.012863065 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -729.516477743127 -729.516569508504 -0.000091765377 -729.516568413395 0.000001095109 -729.516626120027 -0.000057706632 -729.516625141782 0.000000978245 -729.516626592598 -0.000001450816 -729.516626628186 -0.000000035587 -729.516626639825 -0.000000011639 -729.516626640203 -0.000000000378 -729.516626640274 -0.000000000071 -729.516626640294 -0.000000000020 -729.516626640299 -0.000000000004 -729.516626640 12 7.258007323365e+02 -4.101912791506e+03 1.445832664368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -18.743060 -18.704586 -14.041597 -13.999877 -10.012762 -9.976150 -9.940996 -9.919517 -9.912796 -9.906709 -9.905138 -9.894232 -9.892962 -9.892585 -9.884233 -9.881705 -0.954564 -0.916968 -0.854805 -0.816113 -0.738738 -0.723900 -0.701791 -0.671151 -0.648810 -0.599001 -0.592387 -0.547223 -0.538993 -0.535202 -0.515971 -0.498266 -0.459506 -0.446320 -0.434905 -0.428192 -0.409383 -0.404464 -0.396126 -0.393549 -0.374091 -0.368570 -0.364142 -0.361321 -0.351613 -0.347036 -0.332638 -0.329481 -0.320022 -0.316113 -0.305662 -0.301527 -0.295565 -0.291533 -0.281954 -0.277498 -0.274418 -0.267917 -0.229637 -0.212328 -0.192209 -0.176177 -0.036940 0.000655 0.037661 0.075816 0.081134 0.086586 0.096076 0.099302 0.104155 0.108909 0.123050 0.125873 0.131961 0.138019 0.139496 0.144212 0.146802 0.147592 0.152455 0.156529 0.162114 0.164685 0.173031 0.178482 0.187325 0.192304 0.195779 0.200500 0.206141 0.208562 0.220241 0.223149 0.233391 0.236186 0.240959 0.245532 0.253596 0.271055 0.277377 0.285667 0.289241 0.294677 0.307078 0.309364 0.313828 0.320339 0.328429 0.341784 0.346480 0.353378 0.359755 0.378356 0.382569 0.393874 0.398833 0.401520 0.403219 0.421082 0.430893 0.439582 0.447150 0.451069 0.454120 0.470615 0.474302 0.480234 0.499730 0.508049 0.527132 0.533759 0.545242 0.549567 0.557435 0.586574 0.603554 0.620806 0.669877 0.679039 0.691968 0.718664 0.741579 0.758047 0.777066 0.794793 0.816019 0.835459 0.841721 0.872555 0.891525 0.896643 0.906427 0.920843 0.939212 0.951038 0.965775 0.980861 0.994965 1.016605 1.022763 1.042921 1.045379 1.063262 1.079607 1.098509 1.105726 1.115753 1.127584 1.133911 1.147492 1.153215 1.163775 1.206192 1.219131 1.227092 1.272646 1.286334 1.312192 1.338707 1.361845 1.403098 1.424642 1.444987 1.484540 1.524978 1.717398 1.757025 22.408042 22.447145 22.490964 22.542826 22.557135 22.593649 22.617841 22.639133 22.659409 22.672111 22.677830 22.691473 31.475661 31.519253 41.576041 41.591481 29.117321 29.117879 22.045679 22.045670 15.958504 15.958679 15.958867 15.956487 15.958805 15.958213 15.958440 15.958443 15.957984 15.956283 15.957941 15.957661 2.433980 2.436979 2.113390 2.094298 1.381183 1.387869 1.447002 1.470288 1.521705 1.510876 1.524057 1.559824 1.493752 1.354177 1.289209 1.462339 1.252932 1.158693 1.192021 1.199499 1.111095 1.023964 1.163653 1.211428 1.357372 1.233520 1.642509 1.293503 1.382418 1.423004 1.330401 1.318907 1.492458 1.632468 1.372470 1.207133 1.423835 1.338350 1.314363 1.235445 1.225309 1.450217 1.981493 2.297786 1.992776 2.337559 2.089064 2.078430 1.256471 1.116941 1.349575 1.120412 1.088772 1.224928 1.315522 1.192687 1.137654 1.298768 1.126591 1.090947 1.152715 1.169182 1.247620 1.214431 1.434952 1.242017 1.281567 1.350708 1.384043 1.420338 1.319845 1.422650 1.359324 1.301834 1.463710 1.424546 1.465979 1.490619 1.358516 1.235924 1.312984 1.507031 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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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13251 0.85922 0.97003 0.85844 1.05546 1.26413 1.06120 0.29673 0.42057 0.37546 1.13247 0.85924 0.96332 0.87525 1.13316 1.21983 1.03828 0.39264 0.43131 0.27873 1.15918 0.83114 0.82390 0.71845 1.03126 0.96079 1.11441 0.24062 0.12556 0.37884 1.15920 0.83112 0.82831 0.70931 1.05374 1.01846 1.02870 0.26005 0.23018 0.24322 1.17428 0.81424 0.72161 0.63264 0.85553 0.93226 0.87611 0.04829 0.20189 0.13906 1.17431 0.81425 0.72415 0.62461 0.85080 0.91717 0.88213 0.06170 0.17959 0.14688 1.17432 0.81421 0.72544 0.62284 0.85606 0.90518 0.89026 0.05772 0.17365 0.15059 1.17432 0.81421 0.72464 0.62875 0.88083 0.87042 0.89656 0.10826 0.13228 0.16055 1.17431 0.81426 0.73109 0.63928 0.95867 0.75398 0.92100 0.17943 0.06015 0.17516 1.17431 0.81428 0.73039 0.64503 0.93455 0.78153 0.91896 0.19080 0.04734 0.16316 1.17428 0.81425 0.72100 0.63961 0.85983 0.90900 0.89423 0.05874 0.19832 0.14778 1.17431 0.81424 0.72435 0.63093 0.83170 0.92781 0.88866 0.02357 0.20711 0.15488 1.17427 0.81417 0.72504 0.64917 0.88481 0.85623 0.93473 0.12064 0.11139 0.21547 1.17426 0.81419 0.72365 0.67047 0.88812 0.88950 0.89911 0.12904 0.16975 0.17797 1.17459 0.81414 0.79066 0.27431 0.81317 0.90006 0.75139 0.07258 0.08098 0.14123 1.17460 0.81411 0.79391 0.24583 0.78861 0.84786 0.82434 0.06154 0.09019 0.06565 0.51445 0.24209 0.51481 0.28492 0.51358 0.29582 0.51392 0.28212 0.51403 0.28291 0.51226 0.27796 0.51430 0.28663 0.51142 0.28083 0.51477 0.27373 0.50811 0.23819 0.51449 0.26585 0.50847 0.23252 0.51114 0.24674 0.51405 0.27847 0.51271 0.26867 0.51471 0.26606 0.50814 0.25705 0.50838 0.26718 0.51456 0.28073 0.50763 0.25764 0.48264 0.15866 0.49686 0.20881 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.293756 -0.324235 -0.384150 -0.362274 -0.395903 -0.375583 -0.370268 -0.390814 -0.407342 -0.400350 -0.417032 -0.377566 -0.485916 -0.536057 0.186903 0.293359 0.243463 0.200267 0.190600 0.203952 0.203058 0.209786 0.199066 0.207744 0.211502 0.253694 0.219668 0.259008 0.242119 0.207480 0.218617 0.219231 0.234809 0.224440 0.204713 0.234730 0.358698 0.294336 0.00000 2.67301811e+00 -2.76806276e-01 -5.37035195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7941 -0.7036 -1.3650 6.9655 -110.4598 -88.1325 -99.5135 3.2610 -9.8368 4.1708 -11.0912 11.2361 -0.1449 3.2610 -9.8368 4.1708 166.1717 -35.3622 -16.9429 2.5115 -14.4932 5.9334 11.1050 -9.1595 -2.6671 4.2457 -3205.0161 -2041.6221 -416.2051 -185.1317 -38.3867 -222.2447 -22.3132 56.6199 -17.3265 -782.0133 -536.4189 -414.8801 5.8588 19.1772 -72.5216 0 -729.5166266 2.383E-9 1.142E-4 -8.2460254,8.3537412,-0.1077158,2.4244395,-7.3134486,3.1008529 C01 [X(C12H22N2O2)] 2.6730181 -0.2768063 -0.5370352 @ -0.000009425 -0.000073171 0.000102818 -0.000234814 0.000134096 -0.000011314 -0.000246266 0.000016564 -0.000196587 -0.000118910 0.000051869 -0.000146268 0.000041562 0.000091496 0.000050432 -0.000000335 -0.000010439 0.000011076 0.000006167 0.000005308 -0.000054389 -0.000056741 0.000050079 -0.000032499 0.000095632 -0.000015926 0.000109321 -0.000008986 -0.000089719 -0.000046726 0.000064360 -0.000010078 -0.000000825 0.000184527 0.000068886 -0.000031725 -0.000293075 0.000055848 -0.000023249 -0.000426694 0.000171045 0.000094676 0.000405900 -0.000011180 -0.000036515 0.000627087 -0.000452121 0.000025023 -0.000011688 0.000007311 0.000000629 -0.000023926 -0.000056959 -0.000035476 0.000008957 0.000038757 -0.000000966 -0.000001790 -0.000032924 0.000007945 0.000016041 -0.000038473 0.000010680 0.000002601 0.000019408 0.000016179 -0.000018742 0.000001009 0.000045640 -0.000002315 -0.000001093 -0.000011311 0.000011855 0.000023109 0.000044867 -0.000100782 0.000035385 -0.000050814 0.000024607 -0.000017313 -0.000036923 -0.000032150 0.000043773 0.000092905 -0.000025170 0.000008968 0.000022724 -0.000026575 0.000005371 -0.000034710 0.000001951 -0.000063756 -0.000021042 -0.000018613 -0.000003833 0.000011488 0.000022384 0.000011674 0.000044639 0.000022471 0.000012874 0.000022072 -0.000014247 0.000015625 -0.000071594 0.000085433 0.000052538 -0.000003550 0.000053459 -0.000059661 0.000054781 -0.000003751 0.000015651 0.000078588 204.1405999999999 AuxInfo=1/0/N:5,6,11,12,7,8,13,14,9,10,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:38O1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;;s11;s11;s12;s1s3s13;s2s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000283592 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:5,6,11,12,7,8,13,14,9,10,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:38O1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;;s11;s11;s12;s1s3s13;s2s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26307.inp" -scrdir="/scratch/" chk=000283592-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283592 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000692 0.000148 0.075120 0.028050 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.603779e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1200.7627419088 204 472 204 62 62 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:5,6,11,12,7,8,13,14,9,10,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:38O1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;;s11;s11;s12;s1s3s13;s2s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.278847 0.000000 2.328803 3.150797 0.000000 6.592153 2.325025 4.757452 0.000000 4.956303 3.348701 3.190051 3.625151 0.000000 5.751965 3.797016 4.225910 3.061317 1.546949 0.000000 3.726250 4.100340 2.524108 4.727684 1.553478 2.589089 0.000000 7.073807 3.886713 5.298746 2.534443 2.603407 1.548614 3.986180 0.000000 2.828897 3.952330 1.476662 5.285927 2.592695 3.883226 1.550480 5.107891 0.000000 7.155288 2.869697 5.144374 1.475821 3.145927 2.611658 4.565703 1.553421 5.298408 0.000000 3.779576 3.122705 2.958099 4.555493 5.247737 5.683725 5.072010 6.322255 4.418569 5.631437 0.000000 4.258177 3.014946 3.407499 3.599911 4.840569 4.855590 4.836856 5.427396 4.669471 4.851801 1.551859 0.000000 2.444028 4.120662 2.504371 5.635754 5.398473 6.026385 4.776936 6.969619 3.885415 6.550568 1.544918 2.582450 0.000000 5.601950 2.461972 4.247128 2.473245 4.851016 4.651167 5.322941 4.764156 5.363448 3.873931 2.598861 1.557735 3.944605 0.000000 1.274063 4.086439 1.385138 5.568192 4.369760 5.184857 3.464910 6.339689 2.489885 6.200520 2.641921 3.250868 1.541583 4.499075 0.000000 5.674418 1.278561 3.825272 1.381883 3.692543 3.610910 4.495733 3.551744 4.660010 2.515193 3.249150 2.544885 4.418875 1.531566 4.537289 0.000000 4.879621 2.313038 2.772661 3.067208 1.104956 2.167055 2.180041 2.799801 2.605652 2.744364 4.515348 4.254679 4.863923 4.139294 4.048636 2.878601 0.000000 5.754256 4.034436 3.969862 4.323804 1.109498 2.185960 2.194954 2.863200 3.112844 3.499002 6.194335 5.887309 6.323002 5.800498 5.228444 4.511853 1.772330 0.000000 5.268077 3.621550 3.961520 2.774407 2.168486 1.109622 2.771626 2.180625 3.931093 2.890380 5.007683 4.000722 5.377291 3.916170 4.689215 3.183434 2.526481 3.089815 0.000000 6.159411 4.890521 4.923468 4.072465 2.187453 1.108895 2.849785 2.174577 4.344361 3.546476 6.585782 5.721245 6.770719 5.631482 5.796390 4.688801 3.088054 2.534807 1.772889 0.000000 4.288599 5.138167 3.445580 5.658590 2.200042 3.121458 1.108226 4.507618 2.176039 5.314923 6.130525 5.912493 5.704515 6.411394 4.286838 5.549098 3.043941 2.379868 3.495964 3.012686 0.000000 3.391715 4.327536 2.682784 4.677224 2.198432 2.626916 1.108018 4.138474 2.161277 4.776450 4.819568 4.368899 4.476785 5.012344 3.248284 4.453366 2.773397 3.058550 2.397964 2.798944 1.773555 0.000000 7.717256 4.673336 6.118953 2.866140 3.544415 2.182662 4.769097 1.109893 5.988564 2.188797 6.886367 5.795371 7.581456 5.064446 7.031103 4.075385 3.813310 3.858424 2.502284 2.475334 5.244341 4.718628 0.000000 7.719774 4.536478 5.871735 3.450692 2.885764 2.190005 4.337534 1.109193 5.465600 2.156433 7.177265 6.409972 7.767281 5.744810 7.024842 4.418676 3.185632 2.701373 3.099582 2.510673 4.656618 4.699131 1.775543 0.000000 3.712603 4.016997 2.112891 5.552452 2.771863 4.266231 2.191756 5.282455 1.107640 5.360472 4.935090 5.337933 4.533434 5.840555 3.277951 4.942556 2.634091 2.945717 4.535775 4.771703 2.600558 3.082799 6.274454 5.458538 0.000000 2.350717 4.966853 2.077085 6.290853 3.533937 4.727304 2.190018 6.062510 1.103341 6.355539 4.916332 5.263814 4.047886 6.169207 2.526012 5.630969 3.688185 3.985535 4.709084 5.019003 2.429120 2.550428 6.884526 6.411579 1.794289 0.000000 8.244994 3.685902 6.210036 2.114478 4.170748 3.549773 5.635490 2.187309 6.373397 1.107105 6.490640 5.687211 7.522568 4.513975 7.262071 3.264804 3.788857 4.368695 3.860488 4.350652 6.328622 5.857365 2.475243 2.490508 6.365998 7.439674 0.000000 6.874471 2.381467 4.690455 2.071923 2.877478 2.921102 4.311192 2.201298 4.804782 1.102320 5.414575 4.933565 6.276941 4.069453 5.873524 2.552008 2.227651 3.081505 3.341172 3.908656 5.065041 4.740601 3.106129 2.480156 4.673745 5.900128 1.783926 0.000000 4.154336 2.364866 2.741975 4.222928 4.854660 5.459918 4.878836 5.963600 4.140973 5.130213 1.104619 2.184639 2.191822 2.673463 2.899230 2.853110 3.969430 5.686081 4.969259 6.440380 5.942298 4.863563 6.651369 6.713381 4.427161 4.794731 5.958827 4.736486 0.000000 4.595640 3.887682 4.007670 5.237890 6.318965 6.699545 6.180212 7.229886 5.480959 6.412114 1.108495 2.180208 2.170920 3.003982 3.557700 3.926613 5.540247 7.251723 5.989581 7.620578 7.235976 5.908854 7.740275 8.104822 5.947720 5.927966 7.173874 6.215638 1.766606 0.000000 3.668560 3.084620 2.876726 3.496704 4.054799 4.036065 3.906903 4.845104 3.935101 4.570608 2.189074 1.107791 2.671155 2.185113 2.800056 2.667638 3.670568 5.145539 3.136537 4.804192 4.946668 3.323540 5.221479 5.820862 4.732911 4.500014 5.519149 4.694836 2.702431 3.071325 0.000000 4.673075 4.087700 4.297587 4.368619 5.776944 5.636217 5.669469 6.217175 5.548819 5.709542 2.184844 1.107134 2.986873 2.183596 3.857342 3.470606 5.284960 6.853989 4.670945 6.409577 6.701174 5.047132 6.436313 7.253120 6.304814 6.017178 6.482489 5.913997 3.067996 2.397346 1.773052 0.000000 2.847520 4.708243 3.042023 6.477492 6.135650 6.924955 5.483494 7.838443 4.352839 7.335219 2.184435 3.529826 1.108679 4.764317 2.137229 5.189275 5.536097 6.965504 6.362817 7.685090 6.349855 5.324970 8.520619 8.570181 4.823736 4.405839 8.282789 6.938703 2.562428 2.445408 3.745315 3.903772 0.000000 2.556802 4.970420 3.322641 6.178030 6.041953 6.493261 5.304170 7.505641 4.575965 7.192946 2.196118 2.810914 1.105845 4.331241 2.125372 5.048956 5.633826 7.027077 5.716499 7.143318 6.177056 4.796355 7.998890 8.372237 5.365096 4.585525 8.163326 7.053083 3.111670 2.556421 2.857023 2.809430 1.767431 0.000000 6.285858 3.353346 5.100175 2.536022 5.311547 4.785762 5.840326 4.774463 6.111007 4.007982 3.526800 2.203517 4.773001 1.106832 5.292641 2.181762 4.753640 6.271674 3.955622 5.670293 6.881638 5.398594 4.826451 5.822153 6.663492 6.895607 4.514299 4.475995 3.753012 3.840227 2.647393 2.401122 5.666626 4.970030 0.000000 6.208224 2.813111 4.838192 3.158792 5.702879 5.623371 6.205156 5.601816 6.060250 4.500336 2.714163 2.187741 4.232089 1.107329 5.040868 2.155480 4.866004 6.583813 4.968343 6.644774 7.307134 5.981866 5.932248 6.516203 6.425426 6.863957 4.989797 4.572522 2.666801 2.745661 3.084247 2.643331 4.856532 4.670959 1.782111 0.000000 3.245770 2.169226 1.027544 4.012326 3.090960 4.054073 2.943025 4.867226 2.163375 4.448768 2.557138 3.000160 2.667228 3.538330 2.102066 2.977785 2.353249 3.872524 3.810721 4.926858 3.963552 3.176538 5.716729 5.464568 2.471732 2.997314 5.463672 3.934287 2.044141 3.590644 2.689439 4.027190 3.203840 3.610140 4.477509 4.040380 0.000000 7.076441 3.224568 5.460462 1.022006 4.345545 3.483666 5.357847 2.908262 6.027327 2.156607 4.967193 3.772841 6.078985 2.584375 6.112156 2.072142 3.941430 5.086588 3.011091 4.351971 6.261478 5.130289 2.844877 3.899762 6.407173 6.972328 2.499496 2.991535 4.821778 5.556467 3.702634 4.315494 6.989049 6.469328 2.193086 3.297429 4.787379 0.000000 C12H22N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:5,6,11,12,7,8,13,14,9,10,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:38O1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;;s11;s11;s12;s1s3s13;s2s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6605805 0.4067497 0.2818711 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 9239 LenP2D= 30284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.20D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -729.100608477242 -729.222414037463 -0.121805560221 -729.310308061054 -0.087894023591 -728.727083023766 0.583225037287 -729.471916936160 -0.744833912393 -729.513773928869 -0.041856992710 -729.516279207910 -0.002505279041 -729.516364501511 -0.000085293600 -729.516392145142 -0.000027643631 -729.516397440002 -0.000005294860 -729.516636338162 -0.000238898160 -729.516636739615 -0.000000401453 -729.516636699919 0.000000039696 -729.516636769309 -0.000000069390 -729.516636775986 -0.000000006677 -729.516636776589 -0.000000000603 -729.516636776591 -0.000000000002 -729.516636776613 -0.000000000022 -729.516636776627 -0.000000000014 -729.516636777 19 7.258005388026e+02 -4.101912352451e+03 1.445832434963e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 939524096 MDV= 720753326 LenX= 720753326 LenY= 720711269 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942999. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.80D-15 1.00D-09 XBig12= 1.92D+02 6.25D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.80D-15 1.00D-09 XBig12= 6.47D+01 2.11D+00. 114 vectors produced by pass 2 Test12= 8.80D-15 1.00D-09 XBig12= 8.24D-02 2.11D-02. 114 vectors produced by pass 3 Test12= 8.80D-15 1.00D-09 XBig12= 3.24D-05 5.63D-04. 51 vectors produced by pass 4 Test12= 8.80D-15 1.00D-09 XBig12= 1.39D-09 3.57D-06. 3 vectors produced by pass 5 Test12= 8.80D-15 1.00D-09 XBig12= 8.48D-14 2.67D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 510 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.931 5.933 148.651 0.566 3.250 116.289 269.027 0.596 227.408 3.524 5.818 226.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2864.600S 2018-03-27T06:01:41.000+02:00 -18.74304 -18.70459 -14.04159 -13.99990 -10.01275 -9.97617 -9.94099 -9.91952 -9.91280 -9.90672 -9.90514 -9.89425 -9.89296 -9.89259 -9.88424 -9.88172 -0.95455 -0.91697 -0.85480 -0.81612 -0.73874 -0.72390 -0.70179 -0.67115 -0.64881 -0.59900 -0.59239 -0.54722 -0.53900 -0.53520 -0.51598 -0.49827 -0.45950 -0.44632 -0.43491 -0.42820 -0.40939 -0.40447 -0.39613 -0.39355 -0.37409 -0.36857 -0.36414 -0.36132 -0.35161 -0.34704 -0.33264 -0.32948 -0.32002 -0.31611 -0.30566 -0.30153 -0.29556 -0.29153 -0.28196 -0.27750 -0.27442 -0.26792 -0.22963 -0.21232 -0.19221 -0.17618 -0.03693 0.00065 0.03766 0.07582 0.08113 0.08657 0.09607 0.09930 0.10414 0.10890 0.12305 0.12587 0.13196 0.13801 0.13949 0.14421 0.14680 0.14758 0.15245 0.15652 0.16211 0.16469 0.17303 0.17848 0.18732 0.19230 0.19577 0.20050 0.20614 0.20856 0.22024 0.22314 0.23338 0.23619 0.24095 0.24553 0.25359 0.27105 0.27739 0.28567 0.28922 0.29466 0.30706 0.30933 0.31380 0.32033 0.32845 0.34178 0.34649 0.35336 0.35976 0.37835 0.38255 0.39388 0.39883 0.40153 0.40322 0.42108 0.43089 0.43957 0.44714 0.45105 0.45411 0.47062 0.47428 0.48022 0.49971 0.50804 0.52712 0.53376 0.54524 0.54958 0.55743 0.58655 0.60355 0.62079 0.66985 0.67906 0.69196 0.71865 0.74158 0.75802 0.77705 0.79476 0.81601 0.83545 0.84171 0.87255 0.89152 0.89664 0.90642 0.92083 0.93921 0.95104 0.96577 0.98086 0.99494 1.01661 1.02276 1.04293 1.04538 1.06326 1.07961 1.09851 1.10572 1.11574 1.12758 1.13391 1.14749 1.15321 1.16376 1.20618 1.21913 1.22708 1.27265 1.28632 1.31218 1.33870 1.36185 1.40309 1.42464 1.44499 1.48453 1.52497 1.71740 1.75705 22.40805 22.44714 22.49096 22.54282 22.55713 22.59364 22.61784 22.63913 22.65941 22.67210 22.67782 22.69146 31.47567 31.51923 41.57606 41.59148 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.293723 -0.324285 -0.384179 -0.362205 -0.396210 -0.375441 -0.370201 -0.390754 -0.407325 -0.400470 -0.417017 -0.377462 -0.485827 -0.536307 0.186766 0.293490 0.243493 0.200322 0.190581 0.203954 0.203062 0.209796 0.199054 0.207756 0.211520 0.253689 0.219660 0.259052 0.242115 0.207480 0.218611 0.219213 0.234787 0.224427 0.204743 0.234792 0.358725 0.294322 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 O N N C C C C C C C C C C C C -0.293723 -0.324285 -0.025454 -0.067883 0.047605 0.019093 0.042657 0.016055 0.057884 0.078242 0.032577 0.060361 -0.026614 -0.096772 0.186766 0.293490 0.00000 2.35979164e+00 -1.34602022e+00 -3.59252358e-01 1.73931228e+02 5.93313914e+00 1.48650599e+02 5.65511045e-01 3.25022116e+00 1.16288734e+02 -0.0005 -0.0003 0.0004 6.2545 9.3545 11.9781 43.4774 51.9816 81.5221 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.2655 51.9050 81.4942 91.0852 100.0727 126.5860 145.3444 172.9236 201.0157 220.4357 227.1758 262.0455 270.2562 283.5052 293.3416 328.0301 361.1135 393.6972 429.0163 462.4114 509.5189 533.5554 570.0108 573.6898 596.3540 610.7001 698.5401 710.7987 733.0833 764.3294 774.3356 807.1292 814.7119 840.2468 850.9814 881.8231 912.3327 923.0115 954.5616 967.5838 1015.3952 1018.2404 1039.4136 1045.3760 1068.3061 1081.8751 1093.5657 1103.1347 1108.3560 1116.0704 1152.4460 1160.0938 1162.0991 1205.0349 1226.0221 1233.8566 1255.8194 1257.6078 1266.1641 1280.5982 1284.0929 1287.8624 1309.8836 1314.8011 1324.6652 1329.6317 1335.6214 1346.9480 1357.7881 1360.9073 1365.4117 1373.7357 1445.5250 1453.6373 1457.2615 1458.1706 1459.6735 1465.6634 1469.1621 1474.0603 1489.4749 1495.1771 1497.9944 1530.1559 1591.5157 1599.4051 2958.3935 2965.8954 2972.8554 2976.9368 2979.8323 2982.4125 2988.3456 2990.7504 2995.3374 3000.7553 3009.6164 3023.2468 3030.5755 3031.4886 3047.0276 3049.0676 3052.7150 3063.3576 3076.9438 3083.3628 3452.7112 3543.9455 4.0798 4.4068 4.8628 3.9340 3.8049 4.2157 3.3262 2.2057 2.4832 2.5798 2.6054 2.7071 2.9988 2.6972 2.7945 2.9507 2.3606 3.0511 2.5413 2.7302 2.1753 3.5102 3.0558 2.9694 2.6632 1.2297 2.0058 1.3345 1.2822 1.6196 1.7008 2.1613 2.1561 2.6160 2.5081 1.9802 1.8196 2.7042 1.9856 2.3063 1.9473 1.9100 2.5135 2.4264 2.4366 2.0568 2.6171 2.5164 2.6863 2.6499 1.4563 1.3883 1.2443 1.2755 1.4006 1.2884 1.5580 1.3024 1.7937 1.2156 1.2749 1.2236 1.2469 1.1841 1.3753 1.3615 1.4375 1.3663 1.3241 1.3023 1.4575 1.3804 1.0817 1.1024 1.1224 1.1052 1.0795 1.0898 1.1065 1.0893 1.1815 1.1265 1.8364 1.4605 4.9973 5.4443 1.0598 1.0635 1.0645 1.0610 1.0611 1.0635 1.0612 1.0663 1.0648 1.0666 1.0968 1.0985 1.0968 1.0981 1.1009 1.1015 1.1019 1.0981 1.0984 1.0975 1.0805 1.0774 0.0045 0.0070 0.0190 0.0192 0.0225 0.0398 0.0414 0.0389 0.0591 0.0739 0.0792 0.1095 0.1290 0.1277 0.1417 0.1871 0.1814 0.2786 0.2756 0.3440 0.3327 0.5888 0.5850 0.5758 0.5580 0.2702 0.5767 0.3972 0.4060 0.5575 0.6009 0.8296 0.8432 1.0882 1.0701 0.9072 0.8924 1.3574 1.0660 1.2722 1.1829 1.1668 1.5999 1.5623 1.6385 1.4184 1.8440 1.8042 1.9443 1.9448 1.1396 1.1008 0.9901 1.0912 1.2404 1.1557 1.4477 1.2136 1.6943 1.1745 1.2386 1.1957 1.2605 1.2060 1.4218 1.4182 1.5109 1.4605 1.4383 1.4211 1.6010 1.5348 1.3317 1.3724 1.4044 1.3845 1.3551 1.3793 1.4071 1.3945 1.5444 1.4837 2.4280 2.0148 7.4577 8.2055 5.4648 5.5119 5.5432 5.5400 5.5512 5.5734 5.5838 5.6194 5.6285 5.6586 5.8532 5.9158 5.9352 5.9459 6.0222 6.0335 6.0499 6.0712 6.1269 6.1478 7.5891 7.9725 2.8041 12.6471 5.4885 2.2155 1.4431 5.2378 3.4233 4.2933 0.6733 4.9377 1.1053 5.2655 2.7936 1.9771 1.6130 13.8504 2.1118 2.1195 8.7183 0.5929 14.0771 1.5345 4.4442 7.6299 7.8601 101.7243 30.1925 32.6563 96.3919 4.0838 11.2736 9.3507 3.7292 1.9405 5.4180 0.8082 10.6794 5.0670 1.3120 4.2838 6.1551 4.1586 7.2119 1.3083 4.0472 9.2524 2.3235 9.2812 8.1133 8.2596 18.2432 8.8728 8.9287 11.6007 8.7826 22.8098 50.7624 13.0965 22.0951 1.1235 15.9024 26.4694 3.2643 5.1494 8.1204 5.7604 20.8611 3.9865 0.7745 1.8215 2.1858 8.5790 32.0077 27.3637 32.0282 27.5183 3.6822 5.4446 35.2770 9.5685 46.1459 20.0019 159.0760 141.3232 210.5622 136.8856 17.3172 25.4831 36.6357 45.5730 6.9319 39.9142 24.2068 33.2051 43.4929 59.9383 27.5617 67.1748 21.6840 21.2789 8.7388 44.3734 68.4142 40.5680 8.8836 9.4363 154.6709 17.7273 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 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