Gaussian 09 GINC-KIMIK2032 CBGUSER 000273882 EM64L-G09RevD.01 12-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 245.6228999999999 0 1 AuxInfo=1/0/N:16,10,5,17,13,12,7,6,15,14,18,9,8,11,1,3,2,4/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:36ClNNN2CCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2;s8;s3;s4s9;s8;s9;s11;s4s12;s10;s13;s1s14s17;s5;s5;s6;s6;s7;s7;s2;s3;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26897.inp" -scrdir="/scratch/" chk=000273882.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 000273882 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 35 14 14 14 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 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 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 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 16 16 17 17 18 6 8 25 7 10 26 11 15 6 7 19 20 21 22 23 24 9 12 11 13 16 27 28 14 15 29 17 30 18 31 32 33 34 35 18 36 1.7282 1.4823 1.398 1.0305 1.4961 1.4985 1.026 1.3888 1.3373 1.5406 1.5373 1.1073 1.1099 1.1134 1.1157 1.1129 1.1145 1.452 1.3959 1.4266 1.4267 1.527 1.1137 1.1125 1.4349 1.4158 1.0839 1.3736 1.0929 1.3688 1.0924 1.0986 1.0956 1.0986 1.0963 1.4221 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 7 10 11 6 6 6 7 7 19 2 2 2 5 5 21 3 3 3 5 5 23 2 2 9 8 8 11 3 3 3 16 16 27 4 4 9 8 8 15 9 9 17 11 11 18 4 4 12 10 10 10 33 33 34 13 13 18 1 1 14 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 8 25 25 10 26 26 15 7 19 20 19 20 20 5 21 22 21 22 22 5 23 24 23 24 24 9 12 12 11 13 13 16 27 28 27 28 28 9 14 14 15 29 29 17 30 30 18 31 31 12 32 32 33 34 35 34 35 35 18 36 36 14 17 17 120.878 111.8573 116.5388 111.5633 109.6445 109.7289 117.8182 114.4067 108.5949 109.4875 110.161 108.0584 105.7817 114.0317 109.6455 106.4417 109.8326 109.9527 106.633 111.1605 113.1601 107.5944 108.9793 109.6872 106.0933 118.9729 122.4209 118.4398 117.5477 123.6661 118.7861 109.878 107.36 113.0229 109.9762 109.9042 106.5968 122.7371 117.5208 119.7413 119.4675 121.3785 119.1414 121.2163 119.0576 119.7261 118.6707 118.5581 122.7711 123.9716 116.3048 119.7233 112.2585 111.3278 110.9332 107.3084 107.4469 107.3256 118.8643 121.6063 119.5292 119.6634 117.6164 122.7201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 25 25 25 6 6 25 25 10 10 10 26 26 26 7 7 7 26 26 26 15 15 11 11 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 2 2 12 12 2 2 9 9 8 8 13 13 8 8 11 11 3 3 3 27 27 27 28 28 28 4 4 9 9 8 8 29 29 9 9 30 30 11 11 31 31 13 13 36 36 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 11 11 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 5 21 22 5 21 22 9 12 9 12 5 23 24 5 23 24 16 27 28 16 27 28 9 14 12 32 2 21 22 2 21 22 2 21 22 3 23 24 3 23 24 3 23 24 11 13 11 13 15 29 15 29 4 14 4 14 17 30 17 30 33 34 35 33 34 35 33 34 35 18 31 18 31 4 32 4 32 18 36 18 36 1 17 1 17 1 14 1 14 -70.9777 52.6372 167.6132 72.2268 -164.1584 -49.1824 161.185 -23.5782 19.6019 -165.1614 -175.0699 -52.0525 64.8164 -53.3025 69.7149 -173.4162 169.6761 -70.7437 46.5151 47.9575 167.5377 -75.2035 -0.0849 -179.7595 0.1363 179.9742 -42.8512 -166.3649 76.5923 -166.3549 70.1314 -46.9114 78.5927 -44.9209 -161.9637 -45.4623 -170.8503 73.403 77.1958 -48.1922 -163.9389 -167.6887 66.9233 -48.8234 173.9515 -5.9925 -1.4763 178.5797 -173.7114 4.9852 1.5496 -179.7537 0.7603 -179.5721 -179.2929 0.3747 179.6899 -0.3082 -0.2534 179.7485 -67.8184 52.5067 171.9553 174.2111 -65.4638 53.9848 57.1562 177.4813 -63.0701 179.4969 -0.6013 -0.1878 179.714 -0.905 179.2623 -179.631 0.5363 -0.0547 -179.8923 179.9434 0.1059 -179.9841 -0.1308 0.1185 179.9718 -179.8884 0.2554 -0.0475 -179.9036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 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= 11026 NPrTT= 55046 LenC2= 9759 LenP2D= 31310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.65D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00283 0.00358 0.00394 0.00439 0.00707 0.01446 0.01622 0.01670 0.01692 0.01742 0.01835 0.01921 0.01960 0.01969 0.02007 0.02078 0.02118 0.02133 0.02148 0.02185 0.02236 0.02296 0.03550 0.03996 0.04223 0.04307 0.04887 0.05347 0.05452 0.05552 0.05571 0.05575 0.08247 0.09100 0.09274 0.09523 0.11400 0.12317 0.12688 0.12989 0.13761 0.15100 0.15757 0.15926 0.15988 0.16001 0.16009 0.16020 0.16055 0.16111 0.19614 0.21730 0.21881 0.21971 0.22438 0.22510 0.22641 0.23737 0.24019 0.24478 0.24940 0.25011 0.25538 0.26613 0.27770 0.28641 0.29833 0.32058 0.32140 0.32161 0.32252 0.32329 0.32359 0.32615 0.32712 0.32855 0.33013 0.33840 0.33844 0.34122 0.34324 0.34407 0.34511 0.34567 0.34958 0.35651 0.36457 0.37824 0.38709 0.39381 0.40562 0.41832 0.42611 0.43595 0.44269 0.45424 0.46714 0.47938 0.48658 0.52133 0.56118 RFO step: Lambda=-4.29295128D-08. 1 2 3 0.00197173 0.00000116 0.00000000 0.00000063 0.00000030 0.00000030 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.45312 2.77278 2.61077 1.93860 2.81082 2.80893 1.95094 2.62876 2.55354 2.94331 2.92209 2.09533 2.09054 2.08570 2.08725 2.10995 2.09186 2.75833 2.67562 2.73846 2.70304 2.90562 2.09311 2.11178 2.70951 2.68369 2.06550 2.64409 2.07167 2.62636 2.06483 2.07389 2.09189 2.08730 2.08720 2.68827 2.06619 2.19222 1.94222 2.08660 1.98961 1.93885 1.92475 2.02275 1.96051 1.88977 1.93032 1.93175 1.88515 1.86417 1.97512 1.92454 1.86452 1.92964 1.90357 1.86172 1.95700 1.96655 1.86833 1.90632 1.90289 1.85892 2.09383 2.14775 2.04153 2.05910 2.15302 2.07107 1.93791 1.87908 1.95525 1.91702 1.91348 1.85898 2.16144 2.04051 2.08124 2.09392 2.11714 2.07212 2.12149 2.10897 2.05261 2.08776 2.05503 2.14039 2.18751 2.01879 2.07685 1.94145 1.93123 1.93244 1.88492 1.87847 1.89346 2.07033 2.11442 2.09841 2.08768 2.06112 2.13438 -1.49471 0.67678 2.69334 1.27037 -2.84132 -0.82476 3.00386 -0.15217 0.26708 -2.88895 3.13387 -0.99003 1.04777 -0.96187 1.19741 -3.04797 3.12539 -1.05876 0.97947 0.93049 3.02953 -1.21543 0.00488 -3.13769 0.00934 -3.14146 -0.68261 -2.85132 1.39007 -2.82114 1.29334 -0.74846 1.42508 -0.74363 -2.78542 -0.75567 -2.94830 1.31007 1.35895 -0.83368 -2.85849 -2.88918 1.20137 -0.82344 3.13975 -0.00336 0.01173 -3.13138 -3.12675 0.02102 0.00082 -3.13460 -0.01537 3.12722 3.12767 -0.01293 -3.12830 0.03022 0.01177 -3.11290 -1.08215 1.01308 3.11312 3.12465 -1.06331 1.03673 1.08766 -3.10030 -1.00026 -3.13665 0.00421 0.00401 -3.13831 -0.01237 3.13870 3.12320 -0.00891 -0.00148 -3.13641 3.12371 -0.01121 -3.13889 0.00666 0.00346 -3.13417 3.13746 -0.00803 -0.01073 3.12696 0.00001 0.00001 -0.00005 0.00005 0.00001 0.00000 -0.00001 0.00003 0.00003 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 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0.00005 -0.00009 0.00004 0.00006 -0.00002 -0.00004 0.00005 -0.00004 -0.00003 0.00002 0.00000 -0.00001 0.00006 -0.00007 0.00001 0.00005 0.00004 -0.00010 -0.00137 -0.00134 -0.00126 -0.00124 -0.00121 -0.00113 -0.00022 -0.00031 -0.00026 -0.00035 -0.00053 -0.00050 -0.00052 -0.00046 -0.00044 -0.00046 0.00033 0.00037 0.00034 0.00023 0.00027 0.00025 -0.00020 -0.00003 0.00004 -0.00008 0.00050 0.00039 0.00048 0.00052 0.00041 0.00050 0.00041 0.00030 0.00039 0.00065 0.00062 0.00063 0.00062 0.00059 0.00060 0.00065 0.00063 0.00063 -0.00028 -0.00029 -0.00019 -0.00020 0.00014 0.00000 0.00004 -0.00009 0.00029 0.00011 0.00030 0.00012 -0.00011 -0.00026 -0.00012 -0.00027 -0.00047 -0.00044 -0.00049 -0.00052 -0.00049 -0.00054 -0.00050 -0.00046 -0.00052 -0.00019 -0.00014 -0.00002 0.00002 0.00004 0.00016 0.00017 0.00029 0.00002 -0.00007 0.00017 0.00008 -0.00010 -0.00008 -0.00014 -0.00013 0.00010 0.00008 0.00019 0.00017 3.45307 2.77276 2.61063 1.93873 2.81089 2.80894 1.95093 2.62884 2.55359 2.94350 2.92210 2.09530 2.09052 2.08568 2.08728 2.10993 2.09186 2.75827 2.67567 2.73849 2.70297 2.90563 2.09312 2.11179 2.70945 2.68365 2.06550 2.64411 2.07168 2.62638 2.06484 2.07390 2.09186 2.08731 2.08718 2.68826 2.06621 2.19244 1.94186 2.08678 1.98950 1.93896 1.92480 2.02266 1.96052 1.88974 1.93036 1.93175 1.88505 1.86425 1.97507 1.92466 1.86458 1.92962 1.90347 1.86170 1.95710 1.96653 1.86827 1.90629 1.90286 1.85893 2.09374 2.14790 2.04146 2.05917 2.15298 2.07103 1.93793 1.87911 1.95522 1.91703 1.91348 1.85896 2.16144 2.04049 2.08126 2.09394 2.11715 2.07208 2.12150 2.10908 2.05249 2.08781 2.05493 2.14044 2.18757 2.01877 2.07681 1.94150 1.93119 1.93241 1.88494 1.87847 1.89345 2.07039 2.11435 2.09842 2.08773 2.06116 2.13429 -1.49608 0.67544 2.69208 1.26913 -2.84253 -0.82589 3.00364 -0.15248 0.26682 -2.88930 3.13334 -0.99053 1.04725 -0.96233 1.19698 -3.04843 3.12571 -1.05840 0.97981 0.93073 3.02980 -1.21518 0.00468 -3.13772 0.00937 -3.14153 -0.68211 -2.85093 1.39055 -2.82062 1.29374 -0.74795 1.42549 -0.74333 -2.78503 -0.75502 -2.94768 1.31070 1.35956 -0.83309 -2.85790 -2.88853 1.20200 -0.82280 3.13947 -0.00365 0.01153 -3.13159 -3.12662 0.02102 0.00086 -3.13469 -0.01508 3.12733 3.12797 -0.01280 -3.12841 0.02996 0.01164 -3.11317 -1.08263 1.01264 3.11263 3.12413 -1.06379 1.03619 1.08716 -3.10076 -1.00078 -3.13684 0.00407 0.00399 -3.13829 -0.01233 3.13886 3.12338 -0.00862 -0.00146 -3.13648 3.12388 -0.01114 -3.13899 0.00658 0.00332 -3.13430 3.13756 -0.00795 -0.01055 3.12713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.009219 0.001972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.422197e-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 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 16 16 17 17 18 6 8 25 7 10 26 11 15 6 7 19 20 21 22 23 24 9 12 11 13 16 27 28 14 15 29 17 30 18 31 32 33 34 35 18 36 1.8273 1.4673 1.3816 1.0259 1.4874 1.4864 1.0324 1.3911 1.3513 1.5575 1.5463 1.1088 1.1063 1.1037 1.1045 1.1165 1.107 1.4596 1.4159 1.4491 1.4304 1.5376 1.1076 1.1175 1.4338 1.4202 1.093 1.3992 1.0963 1.3898 1.0927 1.0975 1.107 1.1045 1.1045 1.4226 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 8 7 7 10 11 6 6 6 7 7 19 2 2 2 5 5 21 3 3 3 5 5 23 2 2 9 8 8 11 3 3 3 16 16 27 4 4 9 8 8 15 9 9 17 11 11 18 4 4 12 10 10 10 33 33 34 13 13 18 1 1 14 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 8 25 25 10 26 26 15 7 19 20 19 20 20 5 21 22 21 22 22 5 23 24 23 24 24 9 12 12 11 13 13 16 27 28 27 28 28 9 14 14 15 29 29 17 30 30 18 31 31 12 32 32 33 34 35 34 35 35 18 36 36 14 17 17 125.6052 111.2809 119.5536 113.9965 111.0881 110.2803 115.895 112.3292 108.2757 110.599 110.6813 108.011 106.8089 113.1661 110.2678 106.8289 110.5601 109.0666 106.6689 112.1278 112.6752 107.0472 109.2238 109.0274 106.5081 119.9674 123.0568 116.9709 117.9775 123.3587 118.6637 111.0343 107.6635 112.0279 109.8369 109.6342 106.5116 123.8414 116.9124 119.2461 119.9725 121.3031 118.7235 121.5523 120.8352 117.6057 119.6201 117.7445 122.6354 125.3351 115.6682 118.9947 111.2368 110.6513 110.7207 107.9978 107.6283 108.4875 118.6213 121.1474 120.2302 119.6151 118.0933 122.2912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 8 8 8 25 25 25 6 6 25 25 10 10 10 26 26 26 7 7 7 26 26 26 15 15 11 11 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 2 2 12 12 2 2 9 9 8 8 13 13 8 8 11 11 3 3 3 27 27 27 28 28 28 4 4 9 9 8 8 29 29 9 9 30 30 11 11 31 31 13 13 36 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 11 11 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 5 21 22 5 21 22 9 12 9 12 5 23 24 5 23 24 16 27 28 16 27 28 9 14 12 32 2 21 22 2 21 22 2 21 22 3 23 24 3 23 24 3 23 24 11 13 11 13 15 29 15 29 4 14 4 14 17 30 17 30 33 34 35 33 34 35 33 34 35 18 31 18 31 4 32 4 32 18 36 18 36 1 17 1 17 1 14 1 -85.6407 38.7765 154.3169 72.787 -162.7958 -47.2554 172.1084 -8.7184 15.3024 -165.5244 179.5577 -56.7245 60.033 -55.111 68.6068 -174.6357 179.0714 -60.6626 56.1194 53.3133 173.5792 -69.6388 0.2796 -179.7763 0.5349 -179.9922 -39.1106 -163.3686 79.6453 -161.6394 74.1027 -42.8834 81.6511 -42.6069 -159.593 -43.2968 -168.9252 75.0617 77.8618 -47.7665 -163.7797 -165.538 68.8336 -47.1795 179.8943 -0.1926 0.6718 -179.4151 -179.1496 1.2044 0.0467 -179.5992 -0.8804 179.1767 179.2023 -0.7406 -179.2383 1.7315 0.6742 -178.3559 -62.0027 58.0451 178.3685 179.0293 -60.9229 59.4005 62.3184 -177.6339 -57.3104 -179.717 0.2415 0.2298 -179.8117 -0.7087 179.8345 178.9464 -0.5104 -0.085 -179.7029 178.9753 -0.6426 -179.8453 0.3816 0.1984 -179.5748 179.7635 -0.46 -0.615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 245.6228999999999 AuxInfo=1/0/N:16,10,5,17,13,12,7,6,15,14,18,9,8,11,1,3,2,4/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:36ClNNN2CCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2;s8;s3;s4s9;s8;s9;s11;s4s12;s10;s13;s1s14s17;s5;s5;s6;s6;s7;s7;s2;s3;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.798694 0.000000 8.219304 3.134623 0.000000 5.095752 4.246064 6.751904 0.000000 8.628790 2.535904 2.502394 5.604062 0.000000 8.222326 1.482331 2.921390 5.196836 1.540608 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.6228999999999 AuxInfo=1/0/N:16,10,5,17,13,12,7,6,15,14,18,9,8,11,1,3,2,4/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:36ClNNN2CCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2;s8;s3;s4s9;s8;s9;s11;s4s12;s10;s13;s1s14s17;s5;s5;s6;s6;s7;s7;s2;s3;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.937194 0.000000 8.337586 2.983454 0.000000 5.191349 4.293178 6.806641 0.000000 8.981324 2.525268 2.517177 5.883965 0.000000 8.390447 1.467293 2.892334 5.291845 1.557535 0.000000 8.444819 2.877840 1.487422 6.188718 1.546302 2.578181 0.000000 6.115271 1.381563 4.112392 2.911702 3.374503 2.534181 3.725185 0.000000 4.656366 2.460462 4.739192 2.506059 4.590061 3.847257 4.549028 1.459643 0.000000 8.161824 4.108303 1.486419 7.495158 3.865004 4.313175 2.494023 5.050246 5.316879 0.000000 4.128720 3.760341 6.084736 1.391080 5.679692 5.024330 5.712032 2.493018 1.449132 6.603529 0.000000 6.844776 2.459152 5.121624 2.462217 3.695598 3.013574 4.413829 1.415875 2.451507 6.173626 2.781717 0.000000 4.097437 2.936287 4.509972 3.778612 5.111091 4.392229 4.718245 2.544150 1.430387 4.765887 2.476796 3.791731 0.000000 2.789386 4.946222 6.986005 2.407592 6.926320 6.303204 6.749021 3.805991 2.487179 7.257795 1.433813 4.215389 2.835799 0.000000 6.405305 3.740507 6.355476 1.351274 5.007766 4.431123 5.598237 2.455730 2.788259 7.262665 2.324411 1.420150 4.215099 3.624720 0.000000 8.469468 4.862190 2.492843 8.415361 5.007214 5.131947 3.846093 5.902059 6.039354 1.537587 7.388968 7.153947 5.217790 7.916447 8.262593 0.000000 2.794822 4.334986 5.656493 4.248010 6.446970 5.790215 5.916190 3.821958 2.469476 5.634580 2.858789 4.919057 1.399194 2.463274 5.031499 5.943051 0.000000 1.827315 5.147474 6.785852 3.682418 7.223644 6.593126 6.811645 4.288014 2.829277 6.827127 2.440737 5.059389 2.426599 1.389812 4.764503 7.279309 1.422572 0.000000 10.055044 3.433217 2.935026 6.906514 1.108801 2.176809 2.198077 4.387559 5.648256 4.287198 6.752658 4.617483 6.124610 8.016044 5.946638 5.312965 7.472243 8.298777 0.000000 9.017741 2.976055 3.436347 5.466150 1.106269 2.205034 2.161650 3.394826 4.628091 4.638981 5.486198 3.337691 5.387382 6.778087 4.500953 5.913600 6.675693 7.257821 1.778400 0.000000 8.822175 2.119694 3.983079 5.162633 2.202614 1.103704 3.515769 2.750261 4.182336 5.410950 5.156451 2.736543 4.974742 6.524115 4.114094 6.222669 6.357072 6.999935 2.614877 2.452393 0.000000 8.888980 2.076377 2.793334 6.194717 2.183997 1.104526 2.979616 3.351916 4.520683 4.224354 5.803691 3.988176 4.807442 7.003887 5.397369 4.755825 6.183275 7.138004 2.392194 3.084371 1.771297 0.000000 9.246139 3.975395 2.177049 7.012944 2.185094 3.528032 1.116535 4.739083 5.534005 2.780736 6.606316 5.286700 5.700120 7.606976 6.401392 4.204305 6.819676 7.676298 2.456185 2.550850 4.361837 3.882459 0.000000 7.516377 2.740290 2.098374 5.394548 2.175434 2.939096 1.106964 3.224935 3.815691 2.714318 4.869125 3.956518 4.017385 5.828897 4.966752 4.130724 5.125826 5.913024 3.088748 2.400923 3.811914 3.563875 1.781690 0.000000 6.693218 1.025862 2.366289 4.876723 2.857996 2.073154 2.699083 2.087878 2.658079 3.294724 4.087179 3.366046 2.604080 5.065939 4.537117 3.916197 3.955010 4.991376 3.714835 3.506321 2.968787 2.307079 3.805919 2.565573 0.000000 9.251508 3.511568 1.032392 7.585192 2.713177 3.058879 2.093630 4.779026 5.546080 2.083046 6.920809 5.705788 5.342821 7.877392 7.023853 2.660502 6.521761 7.687197 2.739731 3.757565 4.077660 2.641314 2.550727 2.974066 2.993587 0.000000 7.198638 4.008279 2.106037 6.846212 4.151631 4.532142 2.728986 4.686879 4.700528 1.107624 5.884123 5.846436 4.073689 6.407637 6.778542 2.178728 4.800453 5.930703 4.800279 4.748052 5.599893 4.650811 3.109785 2.478467 3.185341 2.972680 0.000000 8.975224 4.967889 2.168934 8.225001 4.212291 4.981062 2.766329 5.871022 6.199167 1.117508 7.413965 6.871282 5.737197 8.074067 7.944175 2.183510 6.564059 7.686740 4.477172 4.891332 6.044259 4.934360 2.584100 3.080916 4.260625 2.536884 1.783041 0.000000 7.934188 2.746607 5.199538 3.418053 3.321995 2.727548 4.373044 2.192604 3.463286 6.412585 3.872043 1.093015 4.719491 5.305011 2.168750 7.432918 5.927412 6.141920 4.068558 2.861133 2.136042 3.716397 5.157654 4.144630 3.747285 5.629144 6.249211 7.025593 0.000000 4.935037 2.649275 3.726696 4.696131 4.732379 4.002226 4.232641 2.808897 2.203489 3.952083 3.481080 4.203729 1.096280 3.931408 4.914065 4.231616 2.140363 3.410277 5.652417 5.221290 4.746895 4.204252 5.235092 3.723362 1.986555 4.491223 3.404451 4.998874 4.969067 0.000000 2.958585 5.892273 7.997949 2.586611 7.776091 7.189563 7.659634 4.661094 3.464726 8.275688 2.169880 4.813224 3.928211 1.092658 3.931091 8.979956 3.465285 2.182522 8.865611 7.517309 7.311890 7.946138 8.472315 6.710186 6.093881 8.895650 7.401335 9.049129 5.868628 5.023945 0.000000 7.268504 4.628651 7.196881 2.077275 5.568180 5.086396 6.314675 3.442854 3.885688 8.168286 3.308367 2.175361 5.311934 4.482672 1.097458 9.226445 6.092547 5.718630 6.410415 4.913776 4.586512 6.074393 7.029276 5.742217 5.496942 7.810718 7.723920 8.785104 2.477420 6.001609 4.584122 0.000000 9.498690 5.322976 2.785069 9.171643 5.167694 5.322269 4.172677 6.503122 6.819953 2.196052 8.214976 7.688948 6.092292 8.839758 8.894362 1.106981 6.909849 8.257671 5.245036 6.158798 6.374410 4.766941 4.425542 4.704268 4.456618 2.520089 3.107495 2.553094 7.833896 5.066909 9.911267 9.813294 0.000000 7.829772 4.449867 2.744095 7.955985 5.126072 4.917731 4.149682 5.461686 5.492304 2.186812 6.862238 6.792410 4.557332 7.341912 7.871301 1.104550 5.255958 6.645230 5.534189 6.049827 5.968290 4.491938 4.750472 4.329731 3.452205 2.973690 2.531989 3.106788 7.152110 3.504152 8.425669 8.876854 1.789141 0.000000 8.552914 5.787378 3.452275 9.045924 5.958997 6.159724 4.670908 6.713468 6.676586 2.187652 7.949691 7.990096 5.725768 8.318166 9.011408 1.104498 6.234411 7.554013 6.292181 6.797494 7.257502 5.840924 4.898107 4.822155 4.814699 3.691189 2.523190 2.511642 8.342279 4.800468 9.358737 9.998015 1.784899 1.792664 0.000000 2.911113 5.005929 5.888374 5.340595 7.051369 6.422230 6.364680 4.716959 3.464711 5.640293 3.951966 5.909187 2.176199 3.444768 6.107332 5.705104 1.093383 2.187562 8.024933 7.394884 7.087996 6.674372 7.228145 5.639980 4.441914 6.717233 4.813485 6.571565 6.877776 2.473018 4.361433 7.175867 6.696521 4.973783 5.844827 0.000000 0.4853538 0.2109786 0.1546716 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= 219 219 220 220 220 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 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= 11026 NPrTT= 55046 LenC2= 9751 LenP2D= 31261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.16D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1167.23991862949 -1167.32694269727 -0.087024067782 -1167.50973658029 -0.182793883020 -1167.49094515233 0.018791427966 -1167.54924752153 -0.058302369202 -1167.55303543017 -0.003787908642 -1167.55316073732 -0.000125307147 -1167.55321776558 -0.000057028260 -1167.55322114165 -0.000003376068 -1167.55324158994 -0.000020448295 -1167.55324200890 -0.000000418956 -1167.55324195652 0.000000052376 -1167.55324223374 -0.000000277219 -1167.55324224421 -0.000000010471 -1167.55324224502 -0.000000000810 -1167.55324224525 -0.000000000223 -1167.55324224528 -0.000000000036 -1167.55324224525 0.000000000037 -1167.55324225 18 1.163114022544e+03 -5.479338798708e+03 1.777730028948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.93222100e+00 -5.82516817e-02 -3.75610942e-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 17 7 7 7 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 -0.029917892 0.033785621 0.005595385 0.005353782 -0.001299179 0.011632950 -0.003074245 0.004899042 0.015617656 -0.015224680 0.004464684 0.005299926 -0.000219232 -0.006195167 0.009538338 -0.001426560 0.000799449 -0.016084760 -0.006719268 0.002787019 -0.005195583 0.008206584 0.011909975 -0.016012795 0.005050295 -0.001122178 -0.002341891 -0.008690661 -0.002663371 -0.006188396 -0.008725075 -0.006091603 0.007618130 -0.002451626 -0.007584556 0.004434272 0.014480678 -0.013299656 -0.003654541 0.002237942 -0.020027004 0.004222083 0.003459700 -0.003478462 0.000757150 -0.001839692 0.004881560 -0.001951531 -0.006771738 0.009180161 0.000830013 0.020603058 -0.007287470 -0.008280790 0.001246888 -0.000501412 -0.001371938 0.001015535 0.001401487 -0.000440475 0.001795018 0.005559300 -0.000804466 -0.004368236 -0.001458836 0.005477944 0.002174651 0.000759145 0.000806928 0.003563877 -0.001284268 -0.002040416 0.001224503 -0.005317733 -0.001318856 0.005314611 -0.001983355 -0.003337782 0.003237427 -0.001590416 -0.000483960 0.001623086 -0.002022583 0.001740793 0.003008656 -0.004869702 -0.000551041 0.000309136 0.004132091 -0.001745568 0.000393067 -0.000841067 0.000229809 0.000240898 0.000711937 -0.000276910 0.006522778 -0.003635873 -0.000071100 -0.003767617 -0.001140307 -0.002465830 0.001423927 0.005288784 0.001953065 0.000710426 0.003133941 -0.001135810 0.033785621 0.007505523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1167.56298028988 -1167.56299918613 -0.000018896249 -1167.56299886750 0.000000318631 -1167.56299929510 -0.000000427598 -1167.56299934297 -0.000000047874 -1167.56299934923 -0.000000006252 -1167.56299934967 -0.000000000440 -1167.56299934970 -0.000000000030 -1167.56299934969 0.000000000010 -1167.56299935 9 1.162646546902e+03 -5.459824745509e+03 1.768265677130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 O O O O O V V V V V V V V V 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 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 0.74383 1.22403 0.97455 1.01044 1.08710 0.92873 1.79409 1.79110 1.80239 0.22809 0.22827 0.22783 0.81179 0.77446 0.91345 0.80412 0.74374 0.97772 1.15908 0.83117 0.81410 0.75247 0.97027 0.99116 1.16060 0.11132 0.18852 0.40723 1.15941 0.83098 0.83461 0.77549 1.11902 0.90317 1.00755 0.35565 0.09609 0.25239 1.15978 0.83028 0.88697 0.76623 1.09167 0.90989 0.91778 0.27171 -0.07004 0.28857 1.17430 0.81420 0.72441 0.62360 0.89534 0.87476 0.88597 0.16679 0.12303 0.14127 1.17431 0.81426 0.73142 0.63580 0.83766 0.88248 0.91342 0.11203 0.17181 0.15406 1.17434 0.81426 0.73111 0.62021 0.93662 0.84595 0.84060 0.24128 0.05665 0.11101 1.17441 0.81398 0.76930 0.29686 0.84115 0.94238 0.78220 -0.02794 -0.08775 0.12726 1.17427 0.81384 0.74576 0.47490 0.89046 0.89996 0.83679 -0.12417 -0.10183 0.12257 1.17435 0.81433 0.73285 0.60736 0.93886 0.78700 0.89594 0.22152 0.03127 0.11251 1.17440 0.81383 0.76389 0.40789 0.89172 0.88162 0.80009 0.05835 0.03704 0.19598 1.17426 0.81414 0.74131 0.52087 0.90692 0.90555 0.84103 0.09007 0.10055 0.23501 1.17436 0.81402 0.74997 0.54810 0.90587 0.90615 0.80653 0.17514 0.04046 0.22351 1.17437 0.81398 0.75392 0.54047 0.92262 0.89225 0.80578 0.20555 -0.01000 0.19742 1.17444 0.81410 0.76856 0.50394 0.87466 0.91919 0.78279 0.18280 0.14358 0.21885 1.17424 0.81435 0.72499 0.68564 0.92034 0.90457 0.88313 0.21205 0.20124 0.16363 1.17437 0.81407 0.75024 0.53888 0.87264 0.93968 0.80728 0.00000 0.18311 0.19355 1.17451 0.81397 0.75050 0.65501 0.83877 0.83991 0.85246 0.00563 -0.03055 0.18994 0.51291 0.28041 0.51287 0.25543 0.51588 0.26312 0.51569 0.25637 0.51357 0.27738 0.51513 0.25198 0.48682 0.17819 0.50563 0.24445 0.51565 0.26742 0.51335 0.29529 0.51574 0.26678 0.51766 0.27374 0.50741 0.20732 0.51755 0.25146 0.51022 0.28353 0.50911 0.26769 0.50918 0.27010 0.51228 0.23454 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 Cl N N N 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 -0.065713 -0.385914 -0.334360 -0.052827 -0.423664 -0.427247 -0.372028 0.368154 0.267443 -0.315988 -0.024819 -0.329713 -0.344087 -0.296349 -0.382905 -0.684174 -0.273828 -0.090144 0.206684 0.231698 0.221004 0.227943 0.209050 0.232881 0.334994 0.249919 0.216937 0.191361 0.217481 0.208599 0.285270 0.230992 0.206251 0.223200 0.220722 0.253178 0.00000 3.28438788e+00 -2.79507077e-01 -4.77051787e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.3481 -0.7104 -1.2125 8.4655 -112.4092 -110.9002 -118.3206 1.0166 1.3385 -1.4479 1.4675 2.9765 -4.4439 1.0166 1.3385 -1.4479 115.3521 -129.2154 -40.7968 38.2068 -43.5741 -26.6174 8.2797 -31.2818 -18.0771 0.2738 -5567.6491 -2794.0932 -479.5467 416.8322 227.7808 451.9671 39.8798 271.5815 91.6861 -1502.5226 -1043.6019 -569.3501 50.8788 95.2180 115.6704 0 -1167.5629993 4.413E-9 2.251E-5 1.0910205,2.212922,-3.3039425,0.7558517,0.995125,-1.0765088 C01 [X(C14H18Cl1N3)] 3.2843879 -0.2795071 -0.4770518 @ -0.000015801 0.000005164 -0.000010395 -0.000103947 -0.000033469 0.000023181 0.000015610 -0.000002371 -0.000027005 -0.000037711 -0.000010739 0.000030050 0.000033308 -0.000020396 0.000045285 -0.000025215 0.000007542 -0.000031997 0.000000840 0.000010256 0.000008313 0.000064358 0.000028462 -0.000025909 0.000027829 0.000003723 -0.000011375 -0.000013726 -0.000013366 0.000010825 -0.000015796 0.000042661 -0.000023033 -0.000041111 -0.000018307 0.000033586 0.000002130 -0.000064678 0.000009243 0.000003677 0.000006719 -0.000011609 0.000054767 -0.000013329 -0.000033594 0.000019989 0.000009171 -0.000018042 -0.000044268 0.000013950 0.000005138 0.000045283 -0.000026455 -0.000018088 -0.000007699 0.000012108 0.000003401 0.000001631 0.000017579 0.000007954 0.000008720 -0.000005165 0.000010762 0.000015361 -0.000000390 0.000001039 -0.000002155 -0.000003931 0.000001304 -0.000004898 0.000005938 0.000005450 0.000042096 0.000033162 -0.000002310 -0.000008059 0.000008380 0.000009603 -0.000003224 0.000005911 0.000006269 -0.000000750 0.000006619 0.000000351 -0.000004521 0.000004129 -0.000001787 0.000000918 0.000013170 -0.000001887 -0.000000090 -0.000008745 -0.000002018 0.000000120 0.000000576 0.000008474 -0.000011565 0.000006643 0.000009185 -0.000000371 -0.000003690 0.000000517 -0.000005750 -0.000008978 -0.000003075 0.000010020 -0.000007852 -0.000007806 245.6228999999999 AuxInfo=1/0/N:16,10,5,17,13,12,7,6,15,14,18,9,8,11,1,3,2,4/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:36ClNNN2CCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2;s8;s3;s4s9;s8;s9;s11;s4s12;s10;s13;s1s14s17;s5;s5;s6;s6;s7;s7;s2;s3;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000273882 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.6228999999999 0 1 AuxInfo=1/0/N:16,10,5,17,13,12,7,6,15,14,18,9,8,11,1,3,2,4/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:36ClNNN2CCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2;s8;s3;s4s9;s8;s9;s11;s4s12;s10;s13;s1s14s17;s5;s5;s6;s6;s7;s7;s2;s3;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27587.inp" -scrdir="/scratch/" chk=000273882-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 000273882 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 35 14 14 14 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 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 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| 0.000559 0.000095 0.086829 0.028555 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.181661e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1361.3495031819 224 516 224 70 70 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 0 245.6228999999999 AuxInfo=1/0/N:16,10,5,17,13,12,7,6,15,14,18,9,8,11,1,3,2,4/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:36ClNNN2CCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2;s8;s3;s4s9;s8;s9;s11;s4s12;s10;s13;s1s14s17;s5;s5;s6;s6;s7;s7;s2;s3;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.937194 0.000000 8.337586 2.983454 0.000000 5.191349 4.293178 6.806641 0.000000 8.981324 2.525268 2.517177 5.883965 0.000000 8.390448 1.467294 2.892335 5.291845 1.557535 0.000000 8.444819 2.877840 1.487422 6.188717 1.546303 2.578182 0.000000 6.115271 1.381562 4.112392 2.911702 3.374503 2.534182 3.725185 0.000000 4.656366 2.460461 4.739192 2.506059 4.590061 3.847257 4.549028 1.459643 0.000000 8.161824 4.108303 1.486419 7.495157 3.865004 4.313176 2.494023 5.050246 5.316879 0.000000 4.128720 3.760341 6.084737 1.391080 5.679693 5.024331 5.712032 2.493019 1.449132 6.603529 0.000000 6.844776 2.459152 5.121624 2.462218 3.695598 3.013574 4.413829 1.415875 2.451508 6.173626 2.781718 0.000000 4.097437 2.936286 4.509972 3.778612 5.111092 4.392229 4.718245 2.544150 1.430387 4.765887 2.476796 3.791731 0.000000 2.789385 4.946222 6.986005 2.407592 6.926320 6.303205 6.749021 3.805991 2.487179 7.257795 1.433813 4.215389 2.835799 0.000000 6.405305 3.740506 6.355476 1.351274 5.007766 4.431123 5.598236 2.455730 2.788259 7.262664 2.324410 1.420150 4.215099 3.624720 0.000000 8.469469 4.862191 2.492843 8.415361 5.007214 5.131948 3.846093 5.902059 6.039354 1.537587 7.388968 7.153947 5.217790 7.916448 8.262592 0.000000 2.794823 4.334986 5.656493 4.248010 6.446970 5.790216 5.916190 3.821958 2.469476 5.634580 2.858788 4.919057 1.399194 2.463274 5.031499 5.943051 0.000000 1.827315 5.147473 6.785852 3.682417 7.223644 6.593126 6.811644 4.288014 2.829277 6.827127 2.440736 5.059389 2.426599 1.389811 4.764502 7.279309 1.422572 0.000000 10.055044 3.433217 2.935027 6.906514 1.108801 2.176808 2.198077 4.387559 5.648256 4.287198 6.752659 4.617483 6.124610 8.016044 5.946638 5.312965 7.472243 8.298777 0.000000 9.017741 2.976055 3.436346 5.466150 1.106268 2.205034 2.161650 3.394826 4.628090 4.638981 5.486198 3.337691 5.387382 6.778087 4.500953 5.913600 6.675693 7.257821 1.778399 0.000000 8.822175 2.119694 3.983079 5.162633 2.202614 1.103703 3.515769 2.750261 4.182336 5.410950 5.156451 2.736542 4.974742 6.524116 4.114094 6.222669 6.357073 6.999935 2.614876 2.452393 0.000000 8.888980 2.076377 2.793334 6.194718 2.183997 1.104525 2.979616 3.351916 4.520683 4.224353 5.803691 3.988176 4.807442 7.003887 5.397369 4.755824 6.183275 7.138004 2.392194 3.084370 1.771298 0.000000 9.246139 3.975395 2.177049 7.012943 2.185094 3.528032 1.116535 4.739083 5.534004 2.780736 6.606316 5.286700 5.700120 7.606976 6.401391 4.204306 6.819676 7.676298 2.456185 2.550849 4.361836 3.882459 0.000000 7.516377 2.740290 2.098375 5.394547 2.175434 2.939097 1.106963 3.224935 3.815691 2.714318 4.869125 3.956518 4.017385 5.828897 4.966751 4.130724 5.125826 5.913024 3.088748 2.400923 3.811914 3.563874 1.781690 0.000000 6.693219 1.025862 2.366289 4.876723 2.857995 2.073155 2.699083 2.087878 2.658079 3.294724 4.087179 3.366046 2.604081 5.065940 4.537117 3.916197 3.955011 4.991376 3.714835 3.506321 2.968787 2.307079 3.805919 2.565573 0.000000 9.251508 3.511569 1.032393 7.585193 2.713177 3.058880 2.093630 4.779026 5.546080 2.083046 6.920810 5.705788 5.342821 7.877392 7.023852 2.660501 6.521762 7.687198 2.739731 3.757565 4.077660 2.641314 2.550727 2.974066 2.993587 0.000000 7.198638 4.008280 2.106037 6.846212 4.151632 4.532143 2.728987 4.686879 4.700528 1.107624 5.884123 5.846437 4.073689 6.407637 6.778542 2.178729 4.800454 5.930703 4.800279 4.748052 5.599893 4.650811 3.109785 2.478468 3.185341 2.972681 0.000000 8.975224 4.967889 2.168934 8.225001 4.212291 4.981062 2.766329 5.871022 6.199166 1.117509 7.413965 6.871283 5.737197 8.074067 7.944174 2.183511 6.564059 7.686740 4.477172 4.891332 6.044259 4.934360 2.584100 3.080917 4.260625 2.536884 1.783041 0.000000 7.934188 2.746608 5.199539 3.418053 3.321995 2.727549 4.373045 2.192604 3.463286 6.412585 3.872043 1.093015 4.719491 5.305011 2.168749 7.432919 5.927412 6.141919 4.068558 2.861134 2.136042 3.716397 5.157654 4.144630 3.747286 5.629145 6.249211 7.025593 0.000000 4.935037 2.649275 3.726697 4.696132 4.732380 4.002227 4.232641 2.808898 2.203489 3.952083 3.481081 4.203729 1.096280 3.931408 4.914065 4.231616 2.140363 3.410277 5.652418 5.221291 4.746896 4.204252 5.235093 3.723362 1.986556 4.491223 3.404451 4.998874 4.969068 0.000000 2.958585 5.892273 7.997949 2.586611 7.776091 7.189564 7.659634 4.661094 3.464727 8.275688 2.169880 4.813224 3.928212 1.092659 3.931091 8.979957 3.465285 2.182523 8.865611 7.517310 7.311891 7.946139 8.472315 6.710187 6.093882 8.895650 7.401336 9.049130 5.868628 5.023946 0.000000 7.268503 4.628651 7.196880 2.077275 5.568180 5.086396 6.314674 3.442853 3.885688 8.168286 3.308367 2.175360 5.311933 4.482672 1.097458 9.226445 6.092546 5.718629 6.410415 4.913777 4.586512 6.074393 7.029275 5.742216 5.496942 7.810719 7.723920 8.785103 2.477419 6.001609 4.584122 0.000000 9.498691 5.322976 2.785068 9.171643 5.167694 5.322269 4.172677 6.503122 6.819953 2.196052 8.214976 7.688948 6.092292 8.839758 8.894361 1.106981 6.909849 8.257671 5.245035 6.158797 6.374410 4.766941 4.425542 4.704268 4.456618 2.520089 3.107495 2.553094 7.833897 5.066909 9.911268 9.813294 0.000000 7.829772 4.449867 2.744094 7.955984 5.126072 4.917731 4.149682 5.461686 5.492303 2.186811 6.862238 6.792410 4.557332 7.341912 7.871301 1.104550 5.255958 6.645229 5.534189 6.049827 5.968290 4.491938 4.750472 4.329731 3.452205 2.973690 2.531989 3.106788 7.152110 3.504152 8.425669 8.876853 1.789142 0.000000 8.552915 5.787379 3.452275 9.045925 5.958998 6.159725 4.670909 6.713468 6.676587 2.187653 7.949692 7.990097 5.725769 8.318167 9.011408 1.104498 6.234411 7.554014 6.292181 6.797494 7.257502 5.840924 4.898107 4.822156 4.814699 3.691190 2.523190 2.511642 8.342280 4.800468 9.358738 9.998016 1.784899 1.792665 0.000000 2.911113 5.005930 5.888374 5.340595 7.051369 6.422231 6.364680 4.716960 3.464711 5.640293 3.951967 5.909187 2.176199 3.444768 6.107332 5.705105 1.093383 2.187562 8.024933 7.394884 7.087997 6.674373 7.228145 5.639980 4.441915 6.717233 4.813486 6.571565 6.877776 2.473018 4.361433 7.175866 6.696521 4.973783 5.844827 0.000000 C14H18ClN3 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 0 245.6228999999999 AuxInfo=1/0/N:16,10,5,17,13,12,7,6,15,14,18,9,8,11,1,3,2,4/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:36ClNNN2CCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2;s8;s3;s4s9;s8;s9;s11;s4s12;s10;s13;s1s14s17;s5;s5;s6;s6;s7;s7;s2;s3;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4853538 0.2109786 0.1546716 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= 11026 NPrTT= 55046 LenC2= 9751 LenP2D= 31261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.16D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1167.26276337835 -1167.33761825076 -0.074854872410 -1167.50781475699 -0.170196506235 -1167.47655705421 0.031257702782 -1167.55866173638 -0.082104682165 -1167.56254863530 -0.003886898919 -1167.56276608692 -0.000217451623 -1167.56285325245 -0.000087165531 -1167.56286029866 -0.000007046205 -1167.56297117023 -0.000110871576 -1167.56297125133 -0.000000081102 -1167.56297140732 -0.000000155986 -1167.56297160155 -0.000000194234 -1167.56297161104 -0.000000009486 -1167.56297161123 -0.000000000190 -1167.56297161142 -0.000000000189 -1167.56297161145 -0.000000000026 -1167.56297161143 0.000000000014 -1167.56297161 18 1.162646773731e+03 -5.459824869019e+03 1.768265620495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238432. 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= 25200 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= 1.08D-14 1.00D-09 XBig12= 5.55D+02 1.54D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.70D+02 2.23D+00. 108 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 8.90D-01 9.92D-02. 108 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 7.52D-04 4.34D-03. 65 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 1.31D-07 2.84D-05. 8 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 1.09D-11 3.69D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 2.28D-15 8.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 507 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.392 -25.406 219.338 -18.204 -12.091 107.791 449.555 -42.120 432.157 -65.372 -43.104 185.454 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2701.200S 2018-03-12T21:51:28.000+01:00 -100.69546 -14.02019 -14.00217 -13.97720 -9.96296 -9.96250 -9.94407 -9.93987 -9.93506 -9.93470 -9.92703 -9.92240 -9.92036 -9.91820 -9.91358 -9.90843 -9.89992 -9.89943 -9.17449 -7.00019 -6.98659 -6.98620 -0.87261 -0.84845 -0.83659 -0.79844 -0.75269 -0.72929 -0.70343 -0.68183 -0.67044 -0.66494 -0.62144 -0.58314 -0.56438 -0.56192 -0.55301 -0.52850 -0.49955 -0.47062 -0.45736 -0.44760 -0.43972 -0.42678 -0.41575 -0.40748 -0.40009 -0.39641 -0.39176 -0.38722 -0.37184 -0.37133 -0.36343 -0.35072 -0.34450 -0.33428 -0.32612 -0.32415 -0.31985 -0.31655 -0.30837 -0.30411 -0.29216 -0.27357 -0.26180 -0.22916 -0.21571 -0.19648 -0.19276 -0.17683 -0.07146 -0.04555 -0.00889 -0.00859 0.03537 0.04443 0.05964 0.07490 0.08687 0.09278 0.10117 0.11153 0.11472 0.11841 0.12571 0.12951 0.13314 0.13939 0.14279 0.15674 0.15886 0.16118 0.16612 0.16934 0.17653 0.17768 0.18348 0.18659 0.18870 0.19978 0.20926 0.21320 0.22945 0.23871 0.24695 0.25154 0.25580 0.25980 0.26618 0.26853 0.27584 0.27932 0.29498 0.29915 0.30155 0.31044 0.31552 0.32689 0.33287 0.33695 0.34127 0.34787 0.35348 0.35679 0.36332 0.36960 0.37844 0.38583 0.39042 0.39804 0.39948 0.40510 0.41197 0.41948 0.42681 0.42714 0.44821 0.45498 0.46367 0.47235 0.48489 0.49844 0.50650 0.52810 0.54598 0.55170 0.55823 0.57748 0.59752 0.62502 0.62811 0.64960 0.65245 0.65798 0.67318 0.68130 0.68910 0.70604 0.72662 0.75701 0.76399 0.77815 0.78746 0.81316 0.83439 0.85336 0.86768 0.89924 0.90560 0.91334 0.93604 0.95073 0.96231 0.96997 0.98360 0.99787 1.00606 1.01675 1.02458 1.03362 1.04094 1.06894 1.08813 1.09523 1.10230 1.11997 1.13527 1.15023 1.15235 1.17027 1.19406 1.20832 1.25482 1.26535 1.28513 1.30352 1.35060 1.41095 1.44329 1.49695 1.50274 1.60815 5.88236 5.91619 5.91809 8.81354 22.26542 22.47251 22.48473 22.53777 22.55239 22.57840 22.58450 22.61597 22.61838 22.64157 22.68184 22.70586 22.72992 22.78273 31.48373 31.54876 31.57036 217.71485 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 Cl N N N 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 -0.065728 -0.385804 -0.334489 -0.052839 -0.423723 -0.427464 -0.371672 0.368286 0.267391 -0.316011 -0.024843 -0.329713 -0.344174 -0.296347 -0.382863 -0.684152 -0.273780 -0.090070 0.206693 0.231697 0.221052 0.227956 0.209024 0.232778 0.334906 0.249940 0.216942 0.191359 0.217470 0.208623 0.285279 0.230964 0.206254 0.223194 0.220724 0.253139 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 Cl N N N C C C C C C C C C C C C C C -0.065728 -0.050898 -0.084549 -0.052839 0.014668 0.021544 0.070130 0.368286 0.267391 0.092290 -0.024843 -0.112243 -0.135552 -0.011068 -0.151899 -0.033980 -0.020641 -0.090070 0.00000 3.28253454e+00 5.51882700e-01 -1.27908353e-01 2.46391932e+02 -2.54056987e+01 2.19338025e+02 -1.82038061e+01 -1.20909832e+01 1.07790686e+02 -11.6468 -5.4382 -2.9600 -0.0026 -0.0018 -0.0017 15.5384 22.3080 31.7974 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 15.1035 22.2012 30.9339 73.6393 78.4568 95.0416 124.6324 136.3250 167.9744 187.9683 224.3015 244.3074 247.3835 257.4428 287.4327 315.3973 364.4792 401.0361 415.1952 426.6301 461.0488 495.5863 503.2786 559.6006 583.3184 608.7241 631.3111 643.1315 652.5476 706.1157 720.9567 762.6287 778.0638 809.5090 810.6053 820.6148 833.6778 862.6041 865.4040 895.5011 902.9397 935.7992 949.5051 960.0731 980.1186 1024.7946 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1.6945 1.3975 1.5348 1.8839 1.3384 4.3940 1.2799 2.7682 1.1857 2.4375 1.0868 1.2927 1.5820 1.0521 1.1460 1.0813 1.1014 4.5796 3.7822 6.3713 6.9573 1.0711 1.0707 1.0375 1.0626 1.0887 1.0878 1.0637 1.0983 1.0986 1.1035 1.1000 1.0895 1.0886 1.0931 1.0950 1.0932 1.0738 1.0758 0.0007 0.0013 0.0018 0.0119 0.0133 0.0110 0.0399 0.0347 0.0625 0.0490 0.1226 0.0644 0.0709 0.1961 0.2237 0.1817 0.3521 0.3712 0.2948 0.3240 0.5832 0.4766 0.6112 0.7690 0.7764 0.8327 1.1617 0.7920 0.4488 0.4419 0.6773 0.6515 0.6464 0.5341 0.5492 0.6757 1.6968 1.7107 1.3985 0.7100 0.7421 0.6959 0.7478 1.1474 1.2524 1.7580 1.1845 1.2685 1.7865 1.7070 1.4046 1.4588 1.5796 1.9184 1.4820 1.6469 1.2032 1.2613 1.2949 1.0970 1.1233 2.5546 1.4682 1.7802 1.4859 1.6440 2.0834 1.5112 5.0173 1.4693 3.2684 1.4472 2.9790 1.3715 1.6481 2.0226 1.3552 1.4876 1.4103 1.4611 6.3518 5.3751 9.4434 10.6059 5.2503 5.2887 5.4298 5.5693 5.7981 5.8172 5.7029 6.0080 6.1142 6.1506 6.1946 6.2279 6.2562 6.4596 6.4980 6.5239 7.3111 7.6430 0.2039 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