Gaussian 09 GINC-KIMIK2034 CBGUSER 000292076 EM64L-G09RevD.01 10-Apr-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 226.1692999999999 0 1 AuxInfo=1/0/N:17,16,5,6,7,8,9,13,18,14,11,10,15,12,4,2,3,1/E:(4,5)(6,7)/CRV:8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,16.2,18.1/rA:35O1N2NN1CCCCCC3C3C3C3C3C3CCC2HHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7;s2s8s9;s3;s1s3;s11;s13;s12s14;s11;s14;s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15405.inp" -scrdir="/scratch/" chk=000292076.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 000292076 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 16 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 13 13 14 14 15 16 16 16 17 17 17 12 3 10 11 12 18 6 7 19 20 8 21 22 9 23 24 10 25 26 10 27 28 13 16 15 14 29 15 17 18 30 31 32 33 34 35 1.2118 1.4016 1.3046 1.3937 1.481 1.1578 1.5346 1.5334 1.1064 1.1071 1.537 1.1059 1.1098 1.5376 1.1138 1.1052 1.5152 1.1085 1.1108 1.5057 1.1085 1.1089 1.3874 1.4898 1.4471 1.4125 1.088 1.3931 1.4885 1.4201 1.1071 1.0987 1.1015 1.104 1.1034 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 11 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 10 10 27 2 2 8 3 3 13 1 1 3 11 11 14 13 13 15 12 12 14 11 11 11 30 30 31 14 14 14 33 33 34 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 11 12 12 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 8 9 9 13 16 16 3 15 15 14 29 29 15 17 17 14 18 18 30 31 32 31 32 32 33 34 35 34 35 35 122.3693 116.1373 120.137 122.4619 111.1365 110.0605 109.7272 110.0824 109.7101 105.9941 111.6827 110.2781 109.6464 109.5987 109.3215 106.157 111.3598 110.3502 110.5201 108.5803 109.874 105.9988 109.4477 110.602 109.8989 109.1715 111.5858 106.0961 109.3799 109.2476 110.4266 112.2441 109.4003 106.1042 114.8974 130.331 114.7705 119.2347 119.2999 121.4504 116.9672 128.6736 114.3402 121.7676 119.1193 119.1098 119.5462 119.8734 120.5803 122.5333 116.3897 121.0746 111.164 112.5894 111.9193 107.2904 106.0157 107.5111 111.2148 111.5534 113.4826 105.9662 107.0694 107.139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 4 4 18 18 15 15 20 20 -1 -2 181.0785 estimate D2E/DX2|estimate D2E/DX2 179.5936 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 10 10 3 3 2 2 12 12 2 2 11 11 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 25 25 26 26 7 7 27 27 28 28 3 3 16 16 3 3 3 13 13 13 1 1 3 3 11 11 29 29 13 13 17 17 13 13 13 15 15 15 2 2 2 2 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 3 3 10 10 11 11 11 11 12 12 12 12 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 10 10 10 13 13 13 13 16 16 16 16 16 16 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 11 12 8 9 13 16 13 16 1 15 1 15 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 10 27 28 10 27 28 10 27 28 2 9 2 9 2 9 2 8 2 8 2 8 14 29 14 29 30 31 32 30 31 32 14 18 14 18 15 17 15 17 12 18 12 18 33 34 35 33 34 35 -131.781 60.745 -176.7845 2.817 -171.3333 10.0559 -4.1775 177.2116 -11.2897 170.1547 -177.9477 3.4966 -55.2337 -177.3558 66.0994 66.9807 -55.1415 -171.6862 -176.7514 61.1264 -55.4183 55.7351 -64.9266 178.156 -66.4665 172.8718 55.9544 177.2629 56.6011 -60.3162 53.6585 -66.6591 176.5287 176.1702 55.8527 -60.9596 -67.8627 171.8197 55.0074 -54.9345 -178.1557 65.513 66.761 -56.4602 -172.7915 -177.7269 59.0519 -57.2794 124.0178 -55.6477 -114.7949 65.5396 2.1557 -177.5098 -123.3276 56.2744 -1.9004 177.7016 115.6003 -64.7978 2.7426 -177.9215 -178.6774 0.6584 -56.2557 -176.6712 62.0838 125.1652 4.7497 -116.4953 -179.8529 0.6989 -1.5018 179.05 -0.8041 179.0892 179.86 -0.2468 0.2522 179.675 -179.6403 -0.2175 -118.6569 123.2716 2.1364 61.2353 -56.8362 -177.9715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9180 LenP2D= 30022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.07D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00449 0.00542 0.00561 0.00859 0.00901 0.00927 0.01261 0.01396 0.01546 0.01598 0.01818 0.01908 0.02061 0.02116 0.02225 0.02509 0.03101 0.03946 0.04050 0.04284 0.04563 0.04831 0.04899 0.05041 0.05567 0.05955 0.06137 0.06864 0.07208 0.07253 0.07324 0.07400 0.07443 0.08049 0.08083 0.08177 0.08288 0.08421 0.08900 0.09142 0.09375 0.12008 0.12500 0.14858 0.15521 0.15994 0.16002 0.16012 0.16017 0.16090 0.16308 0.16396 0.16805 0.22371 0.23413 0.23652 0.24658 0.24972 0.25121 0.25202 0.25482 0.25832 0.27483 0.27954 0.28220 0.28434 0.29807 0.30724 0.31302 0.32182 0.32571 0.32665 0.32741 0.32789 0.32852 0.32892 0.32920 0.33028 0.33044 0.33126 0.33261 0.33326 0.33446 0.33530 0.33783 0.33905 0.34388 0.35089 0.37169 0.38303 0.42433 0.42939 0.44020 0.46403 0.47148 0.56093 0.74027 0.89316 1.36262 RFO step: Lambda=-1.12873011D-07. 1 2 3 0.00217327 0.00000212 0.00000000 0.00000114 0.00000008 0.00000008 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 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 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 2.39294 2.73395 2.49336 2.61834 2.76245 2.26276 2.92247 2.92192 2.09849 2.09108 2.94393 2.09043 2.09174 2.94415 2.08648 2.09017 2.86442 2.09704 2.08387 2.86279 2.08134 2.10026 2.64364 2.84625 2.76091 2.68909 2.06386 2.66953 2.86046 2.70820 2.08767 2.08094 2.08939 2.08970 2.08906 2.08286 2.04288 2.03954 2.05351 2.16251 1.94250 1.90805 1.91750 1.91669 1.91362 1.86382 1.93879 1.93284 1.91315 1.90234 1.90111 1.87420 1.94594 1.92523 1.92839 1.88111 1.90154 1.87975 1.91339 1.89432 1.94632 1.90277 1.91525 1.89109 1.92896 1.93119 1.89546 1.95456 1.86784 1.88323 2.01807 2.25238 2.01271 2.08171 2.05499 2.14647 2.09759 2.19971 1.98589 2.12034 2.06626 2.09657 2.07056 2.10542 2.10716 2.14343 2.03847 2.10128 1.92660 1.92297 1.94653 1.91181 1.85821 1.89632 1.93560 1.93818 1.94497 1.85659 1.89167 1.89386 3.17634 3.12961 -2.22872 1.15318 -3.02766 0.12228 -2.95718 0.19048 -0.07238 3.07528 -0.19954 2.94307 -3.08243 0.06017 -0.98235 -3.09891 1.11949 1.13800 -0.97856 -3.04334 -3.10522 1.06140 -1.00338 0.95612 -1.13328 3.07345 -1.15919 3.03460 0.95814 3.08124 0.99185 -1.08461 0.95727 -1.11936 3.08193 3.09162 1.01499 -1.06690 -1.15168 3.05488 0.97298 -0.91038 -3.08560 1.13361 1.20491 -0.97031 -3.03428 -3.04326 1.06470 -0.99927 2.18856 -0.96021 -2.02322 1.11120 0.04537 -3.10340 -2.21114 0.93878 -0.04932 3.10061 2.01108 -1.12219 0.03800 -3.11074 -3.11000 0.02445 -0.97939 -3.09316 1.08261 2.16851 0.05474 -2.05267 3.12642 -0.01705 -0.01625 3.12346 0.00334 3.13486 -3.13099 0.00054 -0.01315 3.13039 3.13852 -0.00113 -2.06633 2.15640 0.04275 1.06499 -0.99547 -3.10912 0.00008 -0.00002 0.00004 -0.00007 0.00008 -0.00011 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00003 -0.00009 -0.00004 0.00000 0.00006 0.00004 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00009 -0.00009 -0.00016 0.00001 -0.00009 0.00011 0.00011 0.00003 -0.00010 -0.00010 -0.00002 0.00007 0.00005 0.00011 -0.00007 -0.00015 0.00184 0.00099 0.00050 0.00067 -0.00031 0.00000 0.00054 0.00085 0.00001 0.00018 -0.00098 -0.00082 -0.00039 -0.00026 -0.00032 -0.00042 -0.00028 -0.00035 -0.00040 -0.00026 -0.00033 0.00016 0.00024 0.00015 0.00015 0.00022 0.00014 0.00007 0.00014 0.00006 -0.00004 -0.00005 -0.00004 -0.00012 -0.00013 -0.00012 -0.00005 -0.00006 -0.00005 0.00020 0.00012 0.00014 0.00004 -0.00003 -0.00001 0.00029 0.00021 0.00023 0.00067 0.00053 0.00059 0.00045 0.00066 0.00051 -0.00060 -0.00044 -0.00042 -0.00026 -0.00048 -0.00032 0.00003 0.00013 -0.00031 -0.00020 -0.00031 -0.00035 -0.00034 0.00002 -0.00002 -0.00001 0.00078 0.00055 0.00060 0.00038 -0.00022 -0.00003 -0.00033 -0.00014 -0.00012 0.00011 -0.00031 -0.00008 0.00093 0.00097 0.00091 0.00113 0.00116 0.00111 2.39299 2.73389 2.49346 2.61804 2.76285 2.26275 2.92250 2.92192 2.09848 2.09107 2.94407 2.09040 2.09172 2.94419 2.08646 2.09015 2.86434 2.09703 2.08388 2.86285 2.08134 2.10027 2.64378 2.84640 2.76065 2.68898 2.06385 2.66969 2.86060 2.70820 2.08769 2.08089 2.08937 2.08968 2.08902 2.08282 2.04240 2.04016 2.05309 2.16252 1.94246 1.90810 1.91740 1.91666 1.91370 1.86386 1.93885 1.93281 1.91310 1.90222 1.90116 1.87430 1.94574 1.92516 1.92836 1.88119 1.90165 1.87987 1.91333 1.89425 1.94637 1.90284 1.91526 1.89110 1.92923 1.93125 1.89527 1.95444 1.86776 1.88328 2.01848 2.25180 2.01288 2.08174 2.05492 2.14651 2.09748 2.19983 1.98588 2.12031 2.06616 2.09669 2.07059 2.10551 2.10704 2.14343 2.03856 2.10120 1.92644 1.92299 1.94644 1.91192 1.85832 1.89634 1.93550 1.93809 1.94495 1.85666 1.89171 1.89397 3.17627 3.12946 -2.22688 1.15416 -3.02716 0.12295 -2.95749 0.19049 -0.07184 3.07613 -0.19952 2.94324 -3.08342 0.05935 -0.98275 -3.09917 1.11917 1.13758 -0.97884 -3.04370 -3.10562 1.06114 -1.00371 0.95628 -1.13304 3.07360 -1.15905 3.03482 0.95828 3.08131 0.99199 -1.08455 0.95723 -1.11941 3.08189 3.09150 1.01486 -1.06703 -1.15173 3.05481 0.97293 -0.91019 -3.08548 1.13376 1.20495 -0.97034 -3.03429 -3.04298 1.06491 -0.99904 2.18923 -0.95968 -2.02262 1.11165 0.04602 -3.10289 -2.21174 0.93834 -0.04974 3.10035 2.01059 -1.12251 0.03802 -3.11061 -3.11031 0.02425 -0.97970 -3.09351 1.08227 2.16853 0.05472 -2.05268 3.12720 -0.01650 -0.01565 3.12384 0.00311 3.13483 -3.13132 0.00040 -0.01327 3.13051 3.13821 -0.00120 -2.06540 2.15737 0.04366 1.06612 -0.99431 -3.10802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000018 0.007348 0.002174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.674067e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 13 13 14 14 15 16 16 16 17 17 17 12 3 10 11 12 18 6 7 19 20 8 21 22 9 23 24 10 25 26 10 27 28 13 16 15 14 29 15 17 18 30 31 32 33 34 35 1.2663 1.4467 1.3194 1.3856 1.4618 1.1974 1.5465 1.5462 1.1105 1.1066 1.5579 1.1062 1.1069 1.558 1.1041 1.1061 1.5158 1.1097 1.1027 1.5149 1.1014 1.1114 1.399 1.5062 1.461 1.423 1.0921 1.4127 1.5137 1.4331 1.1047 1.1012 1.1057 1.1058 1.1055 1.1022 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 3 2 2 11 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 10 10 27 2 2 8 3 3 13 1 1 3 11 11 14 13 13 15 12 12 14 11 11 11 30 30 31 14 14 14 33 33 34 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 11 12 12 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 8 9 9 13 16 16 3 15 15 14 29 29 15 17 17 14 18 18 30 31 32 31 32 32 33 34 35 34 35 35 117.0487 116.8573 117.6575 123.9029 111.2972 109.3234 109.8647 109.8184 109.6423 106.7888 111.0846 110.7434 109.6152 108.9963 108.9257 107.384 111.4939 110.3076 110.4888 107.7799 108.9503 107.7018 109.6292 108.5364 111.5161 109.0207 109.7357 108.3514 110.5212 110.6492 108.6018 111.9881 107.0195 107.9011 115.6271 129.0517 115.3196 119.2729 117.7424 122.9837 120.1828 126.034 113.7831 121.4863 118.3879 120.1245 118.6342 120.6317 120.7315 122.8095 116.7958 120.3946 110.3858 110.1783 111.5281 109.5384 106.4676 108.651 110.9015 111.0498 111.4383 106.3745 108.3845 108.5103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 4 18 15 20 -1 181.9908 -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 10 10 3 3 2 2 12 12 2 2 11 11 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 25 25 26 26 7 7 27 27 28 28 3 3 16 16 3 3 3 13 13 13 1 1 3 3 11 11 29 29 13 13 17 17 13 13 13 15 15 2 2 2 2 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 3 3 10 10 11 11 11 11 12 12 12 12 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 10 10 10 13 13 13 13 16 16 16 16 16 16 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 11 12 8 9 13 16 13 16 1 15 1 15 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 10 27 28 10 27 28 10 27 28 2 9 2 9 2 9 2 8 2 8 2 8 14 29 14 29 30 31 32 30 31 32 14 18 14 18 15 17 15 17 12 18 12 18 33 34 35 33 34 -127.6962 66.0721 -173.4723 7.0062 -169.4338 10.9139 -4.1471 176.2005 -11.4325 168.6254 -176.6105 3.4474 -56.2847 -177.5546 64.142 65.2025 -56.0673 -174.3708 -177.9162 60.8139 -57.4895 54.7814 -64.9319 176.0957 -66.4169 173.8698 54.8974 176.5422 56.8289 -62.1435 54.8476 -64.1346 176.5818 177.1367 58.1544 -61.1291 -65.9862 175.0315 55.7479 -52.161 -176.7919 64.9513 69.0363 -55.5946 -173.8513 -174.3662 61.0029 -57.2538 125.395 -55.0161 -115.9219 63.6671 2.5993 -177.8118 -126.689 53.7883 -2.8256 177.6517 115.2262 -64.2966 2.177 -178.2323 -178.1898 1.4009 -56.1149 -177.2248 62.0289 124.2466 3.1366 -117.6096 179.1306 -0.977 -0.9312 178.9612 0.1911 179.6145 -179.3926 0.0308 -0.7532 179.3581 179.824 -0.0647 -118.392 123.5526 2.4492 61.0193 -57.0362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.1692999999999 AuxInfo=1/0/N:17,16,5,6,7,8,9,13,18,14,11,10,15,12,4,2,3,1/E:(4,5)(6,7)/CRV:8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,16.2,18.1/rA:35O1N2NN1CCCCCC3C3C3C3C3C3CCC2HHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7;s2s8s9;s3;s1s3;s11;s13;s12s14;s11;s14;s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.746675 0.000000 2.299911 1.401578 0.000000 3.631868 5.971189 4.868414 0.000000 4.311307 4.120283 5.048375 7.696872 0.000000 4.319610 3.472148 4.662828 7.909383 1.534609 0.000000 3.141288 3.585878 4.134619 6.335479 1.533446 2.530533 0.000000 4.144089 2.379484 3.713525 7.751290 2.541677 1.536956 2.967661 0.000000 2.900686 2.551742 3.030149 6.139369 2.536357 2.965981 1.537571 2.544509 0.000000 2.911724 1.304553 2.371512 6.412377 2.909285 2.491731 2.483460 1.515183 1.505666 0.000000 3.578887 2.372320 1.393715 5.407878 6.294057 5.829490 5.423311 4.669929 4.157162 3.461543 0.000000 1.211771 2.498459 1.481044 3.480547 5.146480 5.014551 3.982534 4.475694 3.283623 3.092124 2.520269 0.000000 4.074514 3.645599 2.399209 4.843101 7.398333 7.049202 6.356974 5.986976 5.158287 4.688438 1.387436 2.867922 0.000000 3.635965 4.201134 2.812376 3.498413 7.519146 7.335818 6.311885 6.515340 5.340011 5.114097 2.446123 2.490652 1.412467 0.000000 2.398757 3.753895 2.460544 2.577814 6.531789 6.460781 5.269969 5.883666 4.548018 4.469742 2.830147 1.447103 2.424175 1.393143 0.000000 4.787004 2.749673 2.488809 6.897433 6.662842 6.019574 6.057695 4.629284 4.684047 3.764998 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1.17415 0.81431 0.72515 0.71038 0.93563 0.87855 0.93888 0.19795 0.17500 0.23219 1.17414 0.81429 0.72302 0.73193 0.87441 0.94577 0.93537 0.14134 0.24058 0.22987 1.17451 0.81353 0.77912 0.31081 0.83760 0.92947 0.80685 0.21234 0.17505 0.20451 0.51478 0.29650 0.51404 0.26752 0.51514 0.27482 0.51120 0.26554 0.50513 0.23138 0.51512 0.27564 0.50978 0.27989 0.50858 0.25000 0.51078 0.23020 0.50863 0.27213 0.51654 0.23593 0.50080 0.23318 0.51110 0.25127 0.50679 0.24868 0.50488 0.24143 0.50540 0.24216 0.51295 0.25492 3.1806 -6.5549 1.0586 7.3623 -96.4692 -111.7111 -105.7256 16.7800 3.0850 -2.0721 8.1661 -7.0758 -1.0903 16.7800 3.0850 -2.0721 4.8629 -41.0100 -74.6109 27.4434 -46.1068 -25.4819 -2.2353 12.4593 -32.5980 7.4413 -4706.8086 -1740.5300 -404.7320 13.4554 17.0217 -27.7830 -132.6595 23.5515 -113.9463 -1213.4610 -872.7505 -365.0201 -78.4941 32.9072 -75.0176 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 0 226.1692999999999 AuxInfo=1/0/N:17,16,5,6,7,8,9,13,18,14,11,10,15,12,4,2,3,1/E:(4,5)(6,7)/CRV:8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,16.2,18.1/rA:35O1N2NN1CCCCCC3C3C3C3C3C3CCC2HHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7;s2s8s9;s3;s1s3;s11;s13;s12s14;s11;s14;s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.786321 0.000000 2.366797 1.446744 0.000000 3.669886 6.030708 4.915214 0.000000 4.249029 4.175653 5.025620 7.583432 0.000000 4.158629 3.521563 4.670648 7.760034 1.546505 0.000000 3.179021 3.651172 4.086902 6.266379 1.546212 2.553325 0.000000 4.056237 2.401773 3.736229 7.701093 2.559696 1.557863 2.997441 0.000000 2.998869 2.560175 2.937761 6.152484 2.565804 2.990680 1.557975 2.560603 0.000000 2.925161 1.319428 2.360099 6.427192 2.937775 2.512184 2.525280 1.515783 1.514923 0.000000 3.643942 2.413308 1.385566 5.461067 6.249891 5.869363 5.315964 4.728457 3.992172 3.439277 0.000000 1.266288 2.488653 1.461824 3.553858 5.055820 4.898679 3.912644 4.399210 3.221442 3.041456 2.513218 0.000000 4.150718 3.696964 2.402591 4.899119 7.327262 7.066854 6.218631 6.040615 4.990701 4.673493 1.398952 2.886351 0.000000 3.703871 4.250670 2.820061 3.544796 7.420252 7.296421 6.167712 6.530641 5.202679 5.098397 2.462011 2.523253 1.423006 0.000000 2.432016 3.768422 2.448280 2.630081 6.411016 6.349328 5.142471 5.833374 4.448356 4.430384 2.831030 1.461013 2.438688 1.412656 0.000000 4.837692 2.751938 2.476135 6.965621 6.625575 6.094480 5.945319 4.702183 4.489864 3.719661 1.506173 3.859883 2.553389 3.861064 4.335913 0.000000 4.975625 5.762526 4.333554 3.616926 8.814591 8.761110 7.491198 8.039197 6.596726 6.597044 3.844783 3.906866 2.551703 1.513688 2.544068 5.104215 0.000000 2.863457 4.944626 3.757565 1.197400 6.931746 7.011870 5.612902 6.772318 5.268806 5.437539 4.264018 2.464996 3.758480 2.469417 1.433116 5.768399 2.911990 0.000000 5.128354 4.662966 5.561304 8.433234 1.110473 2.182056 2.188196 2.838291 2.863362 3.353908 6.656929 5.784823 7.784497 8.009144 7.118261 6.847873 9.410863 7.733714 0.000000 4.744552 5.110144 5.894397 7.861872 1.106552 2.186121 2.183002 3.519151 3.521184 3.941939 7.179253 5.718810 8.189161 8.144796 7.023891 7.650655 9.486255 7.355362 1.779738 0.000000 5.221471 4.409399 5.661295 8.813824 2.197093 1.106208 3.517527 2.184614 3.996541 3.465008 6.798612 5.962432 8.046686 8.341145 7.418577 6.870683 9.817209 8.083125 2.504906 2.541512 0.000000 3.645644 3.518801 4.546520 7.162500 2.183172 1.106903 2.828630 2.184208 3.385785 2.793529 5.828990 4.536208 6.931539 7.010629 5.956608 6.240104 8.434626 6.489481 3.095760 2.503343 1.783425 0.000000 2.418584 3.665639 3.925996 5.429860 2.189715 2.844240 1.104118 3.418711 2.167238 2.817338 5.253968 3.402526 6.030792 5.776081 4.590538 6.096194 7.048105 4.872014 3.103548 2.504746 3.857744 2.672315 0.000000 3.878616 4.579677 4.823844 6.483732 2.193491 3.514814 1.106071 3.988659 2.184013 3.472073 5.962660 4.552662 6.739350 6.602712 5.601157 6.631838 7.817722 5.937901 2.501097 2.542649 4.362985 3.847291 1.784694 0.000000 4.954636 3.098436 4.375449 8.534289 2.819672 2.181181 3.394575 1.109703 2.842288 2.150684 5.189406 5.190017 6.532934 7.153355 6.574664 4.925510 8.653693 7.577165 2.645222 3.828327 2.489156 3.090260 4.083573 4.199450 0.000000 4.425973 2.464016 3.903598 8.030022 3.526134 2.214295 3.992735 1.102737 3.496397 2.154647 4.769828 4.675586 6.110166 6.689662 6.076292 4.593448 8.196561 7.071195 3.854233 4.371267 2.550246 2.515584 4.236016 5.030156 1.793886 0.000000 2.680152 2.759033 2.551291 5.345354 3.522450 3.986750 2.202410 3.514283 1.101400 2.181173 3.500440 2.638850 4.264626 4.341111 3.633891 4.260726 5.657835 4.444531 3.869727 4.359058 5.035704 4.201559 2.481448 2.535140 3.847699 4.324495 0.000000 4.093803 3.200684 3.665887 7.109942 2.835798 3.392521 2.183395 2.817131 1.111412 2.125054 4.474077 4.184556 5.513416 5.898980 5.321529 4.682254 7.263543 6.209463 2.683821 3.845948 4.220523 4.060608 3.078654 2.484435 2.645658 3.806895 1.789089 0.000000 5.242201 4.553777 3.382757 5.726360 8.279859 7.996710 7.196550 6.866655 5.888324 5.553176 2.145380 3.978353 1.092146 2.185796 3.432846 2.754963 2.765631 4.649367 8.663961 9.181325 8.941365 7.915440 7.075204 7.685261 7.265474 6.880758 5.171149 6.286304 0.000000 4.961462 2.575813 2.755240 7.384632 6.550997 5.777256 6.086276 4.351424 4.737584 3.650578 2.155983 4.141833 3.294448 4.497476 4.803848 1.104750 5.785526 6.202116 6.813937 7.556941 6.446923 5.874918 6.201320 6.905458 4.642024 3.999089 4.719284 4.986159 3.560646 0.000000 5.742307 3.836542 3.392651 7.447417 7.705935 7.192789 6.980583 5.783886 5.501585 4.813429 2.150672 4.658142 2.651986 4.071005 4.852177 1.101185 5.067802 6.266180 7.896101 8.735075 7.953399 7.332941 7.123163 7.611248 5.951793 5.634680 5.175299 5.634651 2.393740 1.801885 0.000000 5.076049 2.830448 2.813565 7.449637 6.184898 5.788470 5.562875 4.349197 4.035000 3.436079 2.170996 4.225465 3.271264 4.503091 4.855149 1.105656 5.771732 6.263153 6.244362 7.257497 6.527803 6.122792 5.907611 6.168048 4.346583 4.409314 3.908844 3.984125 3.495381 1.770722 1.792714 0.000000 5.207012 6.219925 4.849994 3.396462 9.279397 9.136484 8.002155 8.499586 7.228506 7.119410 4.481534 4.259180 3.271603 2.169893 2.871148 5.759015 1.105820 2.906210 9.968533 9.882794 10.175462 8.686318 7.432893 8.389059 9.212761 8.573431 6.345377 7.994176 3.515000 6.289836 5.742633 6.532814 0.000000 5.185902 6.284913 4.842115 3.334193 8.912823 9.045381 7.493999 8.432233 6.706334 6.946897 4.508562 4.241602 3.302657 2.171498 2.847175 5.810069 1.105481 2.856167 9.490150 9.526520 10.131759 8.744727 7.052891 7.669573 9.014705 8.717318 5.684492 7.347392 3.564974 6.572391 5.828924 6.331503 1.770364 0.000000 5.854280 6.233117 4.835857 4.713161 9.523918 9.426733 8.229845 8.562603 7.191322 7.133691 4.046697 4.696241 2.649470 2.173864 3.461010 5.067679 1.102200 4.000272 10.043447 10.267737 10.460118 9.172649 7.884265 8.559573 9.095013 8.672418 6.265808 7.747476 2.402879 5.809613 4.795349 5.755660 1.790671 1.791813 0.000000 0.7218118 0.2793212 0.2173217 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9193 LenP2D= 30052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.09D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -781.662882530287 -781.364502551898 0.298379978389 -781.932895378060 -0.568392826162 -782.054947074149 -0.122051696089 -782.076950902228 -0.022003828078 -782.090574336140 -0.013623433913 -782.091373977631 -0.000799641491 -782.091540718895 -0.000166741263 -782.091559241270 -0.000018522375 -782.091563002989 -0.000003761719 -782.092012072308 -0.000449069319 -782.092014510190 -0.000002437881 -782.092013638674 0.000000871516 -782.092014818983 -0.000001180309 -782.092014833608 -0.000000014625 -782.092014840851 -0.000000007243 -782.092014841520 -0.000000000669 -782.092014841600 -0.000000000080 -782.092014841587 0.000000000013 -782.092014842 19 7.788687943786e+02 -4.407255599363e+03 1.552680132317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25135231e+00 -2.57887703e+00 4.16469035e-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 8 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 0.038329895 0.067494102 -0.005487389 0.005451242 -0.010549104 -0.014944039 -0.022633763 -0.010026082 0.008275562 -0.042173039 0.076283150 0.009211675 0.004662742 0.006712334 0.000304614 0.007479577 0.005749438 -0.005294339 -0.001522421 0.013190355 -0.000445331 0.000005494 -0.008719455 -0.007489256 -0.015261844 -0.001325882 0.009307448 0.006476476 -0.000884476 0.002025143 0.002825009 0.004672170 0.000299502 -0.020690607 -0.057769432 0.004474593 -0.004661945 -0.001309386 -0.000337505 -0.002094591 -0.007928428 0.001110427 0.005140373 0.003234092 -0.002895713 0.010774717 -0.007850637 -0.006143056 -0.016099937 0.002841181 0.002173825 0.036912330 -0.066636737 -0.007788792 0.000923907 -0.002369743 0.001239198 -0.000186805 0.000195029 -0.000189915 0.000763233 -0.000800149 -0.000109384 -0.000713098 -0.001041224 0.001617843 0.002746467 -0.004518395 0.002552759 0.000389734 -0.000999068 0.001605883 0.001214223 0.002381265 0.002892855 -0.004601609 0.001669854 0.004583004 0.002851287 -0.001818522 -0.002954771 0.003752474 -0.000586572 -0.001866627 0.000085078 -0.003048005 -0.000248776 0.000723761 0.002333021 0.001053449 -0.004745172 0.001485424 0.001511763 0.002655591 0.000406745 0.002020851 -0.000445970 0.001728316 -0.001085562 -0.000014694 0.001837786 0.001298846 0.001681883 -0.004032964 -0.000278785 0.076283150 0.015790594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -782.104640274765 -782.104657757202 -0.000017482437 -782.104657462876 0.000000294326 -782.104657828306 -0.000000365430 -782.104657881128 -0.000000052822 -782.104657885016 -0.000000003888 -782.104657885619 -0.000000000603 -782.104657885675 -0.000000000055 -782.104657885685 -0.000000000010 -782.104657886 9 7.781470949496e+02 -4.396734473249e+03 1.547859103264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 1.13250 0.85918 0.96985 0.86972 1.21054 1.11343 1.05894 0.35176 0.29286 0.38463 1.16002 0.82997 0.90444 0.83621 0.79651 0.98841 1.05074 -0.04456 0.26012 0.27143 1.15936 0.83079 0.83816 0.76363 0.93366 0.99588 1.09598 0.16845 0.09305 0.38684 1.16044 0.82963 0.95108 0.77129 0.86782 1.00372 0.83267 0.21364 0.17316 0.23338 1.17430 0.81428 0.72308 0.62858 0.87550 0.91444 0.86531 0.11789 0.18976 0.09022 1.17431 0.81427 0.72462 0.62990 0.91866 0.84545 0.88736 0.18765 0.08502 0.11991 1.17429 0.81426 0.72374 0.63989 0.87712 0.85019 0.92902 0.07756 0.10989 0.19428 1.17426 0.81417 0.72470 0.66529 0.86349 0.88768 0.92919 0.11257 0.12573 0.22454 1.17425 0.81417 0.72504 0.65551 0.94181 0.87743 0.86159 0.22129 0.11596 0.12911 1.17461 0.81390 0.78608 0.36516 0.89698 0.72304 0.86753 -0.10360 0.14906 0.07399 1.17445 0.81402 0.77456 0.29199 0.92160 0.84994 0.76872 -0.02401 -0.10730 0.15892 1.17448 0.81383 0.78363 0.25326 0.90338 0.81135 0.78745 0.10551 0.12003 0.17598 1.17426 0.81405 0.74051 0.56116 0.89630 0.92755 0.83392 0.11653 0.18155 0.27282 1.17447 0.81385 0.76488 0.39313 0.91148 0.91836 0.72092 -0.10954 -0.14892 0.17764 1.17421 0.81396 0.74010 0.46983 0.88971 0.88273 0.88483 -0.06050 -0.09844 0.23624 1.17417 0.81431 0.72542 0.71486 0.93127 0.87110 0.94077 0.19414 0.17206 0.22996 1.17417 0.81430 0.72297 0.73642 0.86206 0.94410 0.93364 0.14214 0.23425 0.22817 1.17458 0.81360 0.78249 0.34577 0.81992 0.91759 0.79072 0.21133 0.15997 0.21154 0.51330 0.30292 0.51364 0.26642 0.51456 0.27636 0.51159 0.25873 0.50803 0.22271 0.51461 0.28072 0.50901 0.28385 0.51100 0.24498 0.51406 0.22931 0.50782 0.27903 0.51424 0.24051 0.50144 0.22944 0.51017 0.25712 0.50522 0.25139 0.50393 0.24175 0.50436 0.24339 0.51115 0.26151 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 O 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 -0.243410 -0.053270 -0.265813 -0.036798 -0.393363 -0.387152 -0.390238 -0.521618 -0.516159 0.253250 0.377101 0.071096 -0.518658 0.383733 0.067348 -0.768058 -0.792229 -0.227500 0.183782 0.219938 0.209075 0.229681 0.269265 0.204670 0.207137 0.244019 0.256636 0.213153 0.245245 0.269123 0.232712 0.243390 0.254326 0.252251 0.227337 0.00000 1.25703023e+00 -2.69264564e+00 7.46875280e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1951 -6.8440 1.8984 7.7880 -95.0964 -112.4736 -106.4456 16.6960 1.6993 -1.0661 9.5755 -7.8017 -1.7737 16.6960 1.6993 -1.0661 2.9457 -43.3300 -60.5464 26.6615 -42.9242 -15.7249 -4.9150 13.0277 -21.2785 4.2582 -4571.8665 -1781.6377 -420.6956 23.6544 -12.1068 0.9149 -94.1587 16.0632 -77.4859 -1198.6382 -853.0860 -371.4737 -56.5887 15.9807 -70.4108 0 -782.1046579 9.642E-9 4.021E-5 7.1191178,-5.8003812,-1.3187366,12.4130545,1.2633678,-0.7926474 C01 [X(C14H17N3O1)] 1.2570302 -2.6926456 0.7468753 @ 0.000045167 0.000062403 0.000003609 -0.000063846 -0.000015303 0.000003747 0.000045223 -0.000145444 -0.000022043 0.000048495 -0.000106272 0.000006527 0.000001777 0.000005098 0.000019692 0.000000625 0.000030539 -0.000011111 -0.000021078 0.000023877 0.000044257 -0.000014324 -0.000028282 0.000025060 -0.000018108 -0.000022431 -0.000018851 0.000063389 0.000032096 -0.000002478 0.000048471 0.000103722 -0.000033402 -0.000172498 -0.000018702 0.000022760 -0.000071835 0.000031814 0.000005018 0.000022579 -0.000091700 -0.000016668 0.000129836 0.000084702 -0.000005447 0.000016415 -0.000069034 0.000000327 -0.000060579 -0.000004808 0.000007117 -0.000068050 0.000080482 -0.000006787 -0.000007917 0.000003853 0.000012023 -0.000000075 0.000002878 0.000014192 -0.000004714 0.000009994 0.000019365 0.000002053 0.000010893 0.000021459 0.000002945 -0.000002962 0.000008964 0.000004130 -0.000002509 0.000006084 0.000008953 0.000009723 -0.000006043 0.000008565 0.000007295 0.000000832 -0.000007302 -0.000002256 -0.000006819 -0.000002234 0.000000107 0.000003739 0.000018978 -0.000009316 -0.000016239 0.000005449 0.000021623 -0.000017071 0.000016658 0.000014470 -0.000012197 -0.000003697 0.000004313 -0.000009287 0.000010996 -0.000014543 -0.000010584 0.000007648 -0.000010678 -0.000017711 0.000007906 0.000004355 -0.000012034 226.1692999999999 AuxInfo=1/0/N:17,16,5,6,7,8,9,13,18,14,11,10,15,12,4,2,3,1/E:(4,5)(6,7)/CRV:8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,16.2,18.1/rA:35O1N2NN1CCCCCC3C3C3C3C3C3CCC2HHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7;s2s8s9;s3;s1s3;s11;s13;s12s14;s11;s14;s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000292076 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H17N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:17,16,5,6,7,8,9,13,18,14,11,10,15,12,4,2,3,1/E:(4,5)(6,7)/CRV:8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,16.2,18.1/rA:35O1N2NN1CCCCCC3C3C3C3C3C3CCC2HHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7;s2s8s9;s3;s1s3;s11;s13;s12s14;s11;s14;s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16190.inp" -scrdir="/scratch/" chk=000292076-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 000292076 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 16 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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| 0.000335 0.000081 0.137551 0.029210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.618301e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1288.6236053041 214 500 214 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 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 0 226.1692999999999 AuxInfo=1/0/N:17,16,5,6,7,8,9,13,18,14,11,10,15,12,4,2,3,1/E:(4,5)(6,7)/CRV:8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,16.2,18.1/rA:35O1N2NN1CCCCCC3C3C3C3C3C3CCC2HHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7;s2s8s9;s3;s1s3;s11;s13;s12s14;s11;s14;s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.786322 0.000000 2.366796 1.446744 0.000000 3.669887 6.030708 4.915214 0.000000 4.249029 4.175653 5.025620 7.583432 0.000000 4.158629 3.521563 4.670647 7.760035 1.546506 0.000000 3.179021 3.651172 4.086902 6.266380 1.546212 2.553325 0.000000 4.056236 2.401772 3.736229 7.701093 2.559697 1.557863 2.997440 0.000000 2.998869 2.560175 2.937761 6.152484 2.565805 2.990680 1.557975 2.560603 0.000000 2.925161 1.319428 2.360099 6.427192 2.937776 2.512184 2.525280 1.515783 1.514923 0.000000 3.643942 2.413308 1.385566 5.461067 6.249891 5.869363 5.315964 4.728457 3.992172 3.439277 0.000000 1.266288 2.488653 1.461823 3.553858 5.055820 4.898679 3.912644 4.399210 3.221441 3.041456 2.513218 0.000000 4.150718 3.696964 2.402591 4.899119 7.327262 7.066854 6.218631 6.040615 4.990701 4.673493 1.398952 2.886351 0.000000 3.703872 4.250671 2.820062 3.544796 7.420253 7.296421 6.167712 6.530641 5.202679 5.098397 2.462010 2.523253 1.423006 0.000000 2.432016 3.768422 2.448280 2.630081 6.411015 6.349327 5.142470 5.833373 4.448355 4.430383 2.831029 1.461013 2.438688 1.412657 0.000000 4.837692 2.751939 2.476135 6.965621 6.625576 6.094480 5.945319 4.702183 4.489864 3.719661 1.506173 3.859883 2.553389 3.861064 4.335913 0.000000 4.975626 5.762526 4.333555 3.616926 8.814591 8.761111 7.491198 8.039197 6.596727 6.597044 3.844783 3.906867 2.551703 1.513688 2.544069 5.104215 0.000000 2.863457 4.944626 3.757565 1.197400 6.931746 7.011870 5.612902 6.772318 5.268806 5.437539 4.264018 2.464996 3.758480 2.469418 1.433116 5.768399 2.911990 0.000000 5.128354 4.662967 5.561304 8.433235 1.110473 2.182057 2.188197 2.838292 2.863362 3.353909 6.656929 5.784823 7.784498 8.009145 7.118260 6.847874 9.410864 7.733714 0.000000 4.744552 5.110144 5.894397 7.861873 1.106552 2.186121 2.183003 3.519151 3.521184 3.941939 7.179253 5.718810 8.189162 8.144797 7.023891 7.650656 9.486256 7.355362 1.779738 0.000000 5.221471 4.409398 5.661294 8.813824 2.197093 1.106207 3.517527 2.184614 3.996541 3.465008 6.798612 5.962432 8.046686 8.341145 7.418576 6.870683 9.817209 8.083125 2.504906 2.541512 0.000000 3.645644 3.518801 4.546520 7.162500 2.183172 1.106903 2.828630 2.184207 3.385785 2.793530 5.828991 4.536208 6.931540 7.010629 5.956607 6.240105 8.434626 6.489481 3.095760 2.503343 1.783424 0.000000 2.418583 3.665639 3.925995 5.429860 2.189715 2.844240 1.104118 3.418710 2.167238 2.817338 5.253968 3.402526 6.030792 5.776081 4.590537 6.096194 7.048105 4.872014 3.103548 2.504747 3.857744 2.672316 0.000000 3.878615 4.579677 4.823844 6.483732 2.193491 3.514814 1.106071 3.988659 2.184013 3.472073 5.962660 4.552662 6.739350 6.602712 5.601156 6.631838 7.817722 5.937900 2.501097 2.542649 4.362986 3.847291 1.784694 0.000000 4.954636 3.098435 4.375449 8.534290 2.819672 2.181181 3.394575 1.109704 2.842288 2.150685 5.189406 5.190017 6.532933 7.153355 6.574663 4.925511 8.653693 7.577165 2.645223 3.828327 2.489157 3.090260 4.083573 4.199450 0.000000 4.425973 2.464016 3.903597 8.030022 3.526135 2.214294 3.992735 1.102737 3.496397 2.154647 4.769829 4.675586 6.110166 6.689662 6.076292 4.593449 8.196561 7.071195 3.854233 4.371267 2.550245 2.515584 4.236016 5.030156 1.793885 0.000000 2.680152 2.759034 2.551291 5.345354 3.522450 3.986750 2.202410 3.514283 1.101399 2.181173 3.500440 2.638850 4.264626 4.341111 3.633891 4.260726 5.657835 4.444531 3.869727 4.359058 5.035704 4.201559 2.481447 2.535139 3.847699 4.324495 0.000000 4.093803 3.200684 3.665887 7.109943 2.835798 3.392520 2.183395 2.817130 1.111412 2.125054 4.474078 4.184555 5.513416 5.898981 5.321529 4.682254 7.263543 6.209463 2.683821 3.845948 4.220523 4.060608 3.078654 2.484435 2.645658 3.806895 1.789089 0.000000 5.242201 4.553777 3.382758 5.726360 8.279859 7.996710 7.196550 6.866655 5.888324 5.553176 2.145381 3.978353 1.092146 2.185796 3.432847 2.754963 2.765631 4.649367 8.663962 9.181325 8.941365 7.915440 7.075204 7.685262 7.265474 6.880759 5.171149 6.286304 0.000000 4.961463 2.575813 2.755241 7.384632 6.550997 5.777256 6.086276 4.351424 4.737584 3.650577 2.155983 4.141833 3.294448 4.497476 4.803848 1.104751 5.785527 6.202117 6.813937 7.556941 6.446922 5.874918 6.201320 6.905458 4.642024 3.999089 4.719285 4.986159 3.560646 0.000000 5.742307 3.836542 3.392651 7.447417 7.705935 7.192789 6.980583 5.783886 5.501584 4.813428 2.150672 4.658141 2.651986 4.071004 4.852176 1.101184 5.067802 6.266179 7.896101 8.735075 7.953398 7.332941 7.123162 7.611248 5.951793 5.634680 5.175299 5.634650 2.393740 1.801886 0.000000 5.076049 2.830448 2.813565 7.449637 6.184897 5.788470 5.562874 4.349196 4.035000 3.436078 2.170997 4.225465 3.271264 4.503091 4.855149 1.105656 5.771732 6.263154 6.244362 7.257496 6.527803 6.122792 5.907610 6.168048 4.346583 4.409313 3.908844 3.984125 3.495381 1.770723 1.792714 0.000000 5.207012 6.219926 4.849994 3.396462 9.279397 9.136484 8.002155 8.499586 7.228506 7.119410 4.481534 4.259180 3.271603 2.169893 2.871149 5.759015 1.105821 2.906210 9.968533 9.882794 10.175462 8.686318 7.432893 8.389059 9.212761 8.573431 6.345377 7.994176 3.515000 6.289836 5.742633 6.532814 0.000000 5.185902 6.284913 4.842115 3.334193 8.912823 9.045380 7.493999 8.432232 6.706334 6.946897 4.508561 4.241602 3.302657 2.171498 2.847176 5.810069 1.105481 2.856168 9.490149 9.526520 10.131759 8.744727 7.052890 7.669572 9.014705 8.717317 5.684492 7.347392 3.564973 6.572391 5.828923 6.331503 1.770364 0.000000 5.854280 6.233117 4.835857 4.713160 9.523918 9.426733 8.229844 8.562602 7.191322 7.133691 4.046697 4.696240 2.649470 2.173864 3.461010 5.067678 1.102199 4.000272 10.043447 10.267738 10.460118 9.172649 7.884264 8.559573 9.095013 8.672418 6.265808 7.747476 2.402879 5.809613 4.795348 5.755659 1.790671 1.791813 0.000000 C14H17N3O 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 0 226.1692999999999 AuxInfo=1/0/N:17,16,5,6,7,8,9,13,18,14,11,10,15,12,4,2,3,1/E:(4,5)(6,7)/CRV:8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,16.2,18.1/rA:35O1N2NN1CCCCCC3C3C3C3C3C3CCC2HHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7;s2s8s9;s3;s1s3;s11;s13;s12s14;s11;s14;s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7218117 0.2793212 0.2173217 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= 10153 NPrTT= 51789 LenC2= 9193 LenP2D= 30052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.09D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 210 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -781.683903782568 -781.752351272657 -0.068447490089 -781.848076031914 -0.095724759257 -779.271419265552 2.576656766362 -781.766660188903 -2.495240923351 -781.953391894230 -0.186731705328 -782.059507124140 -0.106115229909 -782.099229549830 -0.039722425690 -782.103523494537 -0.004293944707 -782.104512379404 -0.000988884867 -782.104596375339 -0.000083995935 -782.104607302186 -0.000010926848 -782.104858153047 -0.000250850861 -782.104857443783 0.000000709264 -782.104858675459 -0.000001231676 -782.104858733570 -0.000000058111 -782.104858840721 -0.000000107150 -782.104858846022 -0.000000005301 -782.104858846282 -0.000000000260 -782.104858846374 -0.000000000092 -782.104858846400 -0.000000000026 -782.104858846410 -0.000000000010 -782.104858846 22 7.781463197835e+02 -4.396734099786e+03 1.547859315852e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605930. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.69D-15 1.00D-09 XBig12= 5.16D+02 1.28D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.69D-15 1.00D-09 XBig12= 2.92D+02 3.56D+00. 105 vectors produced by pass 2 Test12= 9.69D-15 1.00D-09 XBig12= 1.63D+00 1.29D-01. 105 vectors produced by pass 3 Test12= 9.69D-15 1.00D-09 XBig12= 1.03D-03 4.15D-03. 64 vectors produced by pass 4 Test12= 9.69D-15 1.00D-09 XBig12= 1.33D-07 2.69D-05. 9 vectors produced by pass 5 Test12= 9.69D-15 1.00D-09 XBig12= 1.12D-11 3.19D-07. 2 vectors produced by pass 6 Test12= 9.69D-15 1.00D-09 XBig12= 1.52D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 495 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.160 -8.982 199.154 4.842 4.250 110.272 408.339 -19.236 432.490 13.152 21.145 192.913 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2675.500S 2018-04-10T11:21:26.000+02:00 -18.73781 -14.09472 -14.04600 -14.00348 -10.01281 -9.98374 -9.97411 -9.95354 -9.94457 -9.93888 -9.92176 -9.91808 -9.91504 -9.91340 -9.90765 -9.90389 -9.89840 -9.89667 -0.97410 -0.92199 -0.83748 -0.82383 -0.77498 -0.74820 -0.72519 -0.68731 -0.67720 -0.66602 -0.64599 -0.59628 -0.57552 -0.56077 -0.54167 -0.51806 -0.49406 -0.47316 -0.46012 -0.43335 -0.41994 -0.41249 -0.40337 -0.39401 -0.38952 -0.38596 -0.37913 -0.37512 -0.37343 -0.36980 -0.35981 -0.34780 -0.34644 -0.34063 -0.32270 -0.31119 -0.30479 -0.29900 -0.29165 -0.28809 -0.28508 -0.28347 -0.27651 -0.26543 -0.23162 -0.21487 -0.19522 -0.09529 -0.06249 -0.04220 -0.00523 0.01372 0.05333 0.07142 0.08691 0.09087 0.09842 0.10006 0.10145 0.10744 0.10854 0.11805 0.12121 0.13029 0.13203 0.14062 0.14421 0.15349 0.15531 0.15748 0.16716 0.16979 0.17157 0.18398 0.18551 0.18874 0.19873 0.19916 0.20892 0.21463 0.21786 0.22148 0.22830 0.23421 0.24136 0.24742 0.24835 0.25957 0.27175 0.27773 0.28077 0.29208 0.29387 0.30304 0.30892 0.32139 0.32589 0.33193 0.33501 0.33968 0.34887 0.36413 0.37049 0.37572 0.39283 0.39925 0.40024 0.40915 0.42341 0.42566 0.43170 0.44390 0.44787 0.45348 0.45630 0.46684 0.47838 0.48627 0.49771 0.50477 0.52463 0.52817 0.54277 0.54833 0.56117 0.57506 0.59141 0.61229 0.62451 0.64099 0.64479 0.67463 0.69100 0.69488 0.72342 0.72571 0.74255 0.79109 0.81850 0.83263 0.85825 0.86666 0.87452 0.88469 0.89100 0.94061 0.95161 0.96216 0.98126 0.98473 0.99555 1.02837 1.03940 1.05071 1.05560 1.05676 1.06519 1.08271 1.08795 1.10947 1.12011 1.13608 1.14736 1.16972 1.18495 1.19558 1.22059 1.23007 1.27270 1.28136 1.31988 1.32865 1.34536 1.40749 1.42127 1.45664 1.47494 1.75437 22.30159 22.40970 22.48524 22.55616 22.59178 22.59547 22.60893 22.62943 22.63348 22.63601 22.66244 22.66839 22.68676 22.75138 31.47419 31.50383 31.51336 41.58747 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 O 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 -0.243454 -0.053390 -0.265960 -0.036792 -0.393451 -0.387089 -0.390449 -0.521627 -0.515699 0.252597 0.377347 0.071171 -0.518777 0.383877 0.067281 -0.768094 -0.792255 -0.227474 0.183883 0.219963 0.209095 0.229722 0.269376 0.204728 0.207266 0.244055 0.256561 0.213229 0.245264 0.269132 0.232693 0.243382 0.254308 0.252243 0.227337 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N C C C C C C C C C C C C C C -0.243454 -0.053390 -0.265960 -0.036792 0.010396 0.051728 0.083656 -0.070307 -0.045909 0.252597 0.377347 0.071171 -0.273514 0.383877 0.067281 -0.022887 -0.058367 -0.227474 0.00000 -8.92416742e-01 2.70889751e+00 1.11937536e+00 2.44160249e+02 -8.98185162e+00 1.99154137e+02 4.84164342e+00 4.25022469e+00 1.10271847e+02 -8.5907 -0.0001 0.0006 0.0008 3.3262 13.5425 32.5716 48.7916 54.3863 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8884 48.7867 53.6946 59.0910 86.2341 117.5176 136.9587 154.4464 161.2025 179.1856 216.9639 241.6899 257.5807 281.6286 307.1633 342.5642 355.3804 391.6933 405.0417 421.2914 447.7032 451.9708 475.1735 483.8134 567.4283 583.8029 591.4425 609.5416 639.6161 659.0441 680.6255 749.2737 773.1433 782.9824 832.4643 836.9974 856.2581 865.1418 907.1042 918.5460 949.8993 980.7712 1012.4658 1030.5756 1039.0758 1042.6541 1042.7486 1047.4563 1081.1718 1096.3754 1107.1435 1119.6929 1130.6556 1217.5747 1223.9892 1231.9994 1243.3210 1251.5297 1277.9618 1302.0505 1312.6152 1339.7710 1345.4659 1346.3203 1367.5942 1400.9354 1402.2500 1410.0222 1447.3890 1447.7812 1458.4645 1461.4287 1465.1233 1465.9732 1468.0139 1473.8227 1479.7204 1534.7381 1569.1211 1591.1386 1622.5053 2168.7226 2961.3727 2964.7884 2974.7544 2987.1310 2990.7202 2993.0968 3006.0294 3036.9008 3055.4113 3065.9168 3068.6509 3076.3535 3077.6042 3084.4915 3101.2494 3113.7532 3175.7260 1.0256 4.4927 4.1707 4.4538 4.3350 4.3930 5.1511 1.4860 2.0765 3.2348 2.8294 5.0280 2.8617 2.7445 2.5937 3.3308 3.4494 4.0965 6.5959 2.9927 4.3991 6.8789 1.9446 4.8824 4.9637 6.1872 4.7301 3.5885 4.6715 3.2348 6.2146 7.9448 2.2450 1.9973 1.3462 2.8742 1.4675 3.7718 2.5312 1.4647 2.1206 2.6270 2.4240 2.1933 1.5905 2.2552 2.1784 1.6774 1.1970 1.5365 2.1050 3.1205 2.0303 1.4509 1.6852 4.5408 1.4290 1.3616 1.4658 1.4175 1.3962 1.4822 1.5241 1.5305 4.5336 1.1960 1.2715 2.8492 1.0593 1.1042 1.1048 1.0477 1.1739 1.1040 1.0915 1.2587 1.0883 5.2817 6.5853 7.8517 8.6388 12.6201 1.0669 1.0644 1.0653 1.0375 1.0375 1.0611 1.0631 1.0955 1.1030 1.0967 1.0961 1.0991 1.0968 1.0959 1.0998 1.0999 1.0925 0.0006 0.0063 0.0071 0.0092 0.0190 0.0357 0.0569 0.0209 0.0318 0.0612 0.0785 0.1730 0.1119 0.1283 0.1442 0.2303 0.2567 0.3703 0.6376 0.3130 0.5195 0.8279 0.2587 0.6733 0.9416 1.2425 0.9749 0.7855 1.1260 0.8278 1.6962 2.6279 0.7907 0.7214 0.5496 1.1863 0.6339 1.6633 1.2271 0.7281 1.1274 1.4888 1.4640 1.3725 1.0118 1.4445 1.3955 1.0843 0.8244 1.0882 1.5202 2.3050 1.5292 1.2673 1.4875 4.0607 1.3015 1.2565 1.4104 1.4159 1.4173 1.5675 1.6256 1.6344 4.9959 1.3830 1.4730 3.3376 1.3074 1.3637 1.3846 1.3184 1.4847 1.3978 1.3860 1.6109 1.4040 7.3298 9.5530 11.7120 13.3991 34.9720 5.5126 5.5123 5.5540 5.4544 5.4677 5.6008 5.6597 5.9530 6.0668 6.0736 6.0813 6.1283 6.1207 6.1429 6.2323 6.2830 6.4916 0.7343 0.5632 4.3891 3.4927 0.5002 1.6150 1.9738 2.4673 0.2167 0.7304 1.0603 2.1386 1.4678 0.9620 0.5102 1.9867 1.3888 1.6229 1.2116 0.0458 0.1072 1.4620 0.1676 1.3926 0.8670 5.6917 5.1303 4.1956 0.0860 3.3816 0.1097 2.2485 4.0418 2.4739 18.5790 4.1047 13.5013 2.7532 5.9570 5.7186 2.3565 17.7848 9.3473 7.2511 16.8796 1.7327 5.5031 1.7637 3.7142 1.3110 0.1358 8.7172 7.7625 0.8737 10.2881 11.2450 7.8481 9.7186 2.2742 6.5675 4.6901 0.1109 2.1260 5.7373 23.5570 35.0666 17.1845 86.7173 13.9368 16.2632 7.1965 18.0117 21.8965 19.3614 10.3187 16.2498 13.8839 26.6837 217.3018 47.9593 312.4897 48.0462 9.1820 46.7244 30.7050 10.8662 10.9382 32.9652 35.9284 54.0266 44.7806 7.5443 9.2620 15.2451 22.6503 20.7329 19.8876 19.3658 5.1627 8 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 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 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