Gaussian 09 GINC-KIMIK2063 CBGUSER 000117182 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.1332999999999 0 1 AuxInfo=1/0/N:11,16,15,9,10,6,13,8,7,14,12,5,4,2,3,1/CRV:2.3,10.3,11.3,15.1/rA:39OOO1NCCCCCCCC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s13;s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s4;s13;s13;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13794.inp" -scrdir="/scratch/" chk=000117182.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000117182 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 15 16 16 7 12 8 31 12 12 13 32 6 7 8 9 10 17 18 19 20 21 22 23 24 25 11 26 27 28 29 30 14 33 34 15 16 35 36 37 38 39 1.4208 1.3715 1.421 0.9723 1.2267 1.379 1.4447 1.0157 1.5576 1.5477 1.5523 1.5416 1.5334 1.0985 1.0981 1.0977 1.0966 1.0961 1.0958 1.095 1.0957 1.0957 1.5225 1.0943 1.0945 1.0946 1.0947 1.0946 1.5021 1.0951 1.0957 1.5023 1.3421 1.0946 1.095 1.0953 1.0849 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 7 8 12 12 13 6 6 6 7 7 8 5 5 5 10 10 17 1 1 1 5 5 19 2 2 2 5 5 21 5 5 5 23 23 24 6 6 6 11 11 26 10 10 10 28 28 29 1 1 3 4 4 4 14 14 33 13 13 15 14 14 14 35 35 36 14 14 38 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 12 31 13 32 32 7 8 9 8 9 9 10 17 18 17 18 18 5 19 20 19 20 20 5 21 22 21 22 22 23 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 3 4 4 14 33 34 33 34 34 15 16 16 35 36 37 36 37 37 38 39 39 116.2713 107.0977 123.7166 118.0008 118.2797 111.7317 108.6223 110.6926 110.045 108.2722 107.3853 115.586 108.8552 108.9564 108.451 108.6467 105.9153 111.7074 108.6877 109.1469 109.9138 110.3405 106.9107 111.9007 107.9492 107.9292 110.5116 110.6081 107.7945 111.6029 111.1084 111.7769 107.7438 106.6685 107.7077 111.1755 110.6822 110.5082 108.1339 108.6096 107.6176 110.2418 111.0185 110.9936 108.0562 108.0728 108.3516 124.1614 110.1009 125.7377 109.7935 107.7694 108.9294 110.3048 111.9876 107.9414 117.0812 121.4669 121.4291 110.7718 110.2797 112.0155 108.5755 107.5313 107.5286 121.3701 121.3953 117.2345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 31 31 31 13 13 32 32 12 12 12 32 32 32 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 17 17 17 18 18 18 6 6 6 26 26 26 27 27 27 4 4 33 33 34 34 13 13 13 16 16 16 13 13 15 15 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 7 7 7 12 12 8 8 8 12 12 12 12 13 13 13 13 13 13 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 5 19 20 3 4 5 21 22 1 3 1 3 14 33 34 14 33 34 10 17 18 10 17 18 10 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 11 26 27 11 26 27 11 26 27 28 29 30 28 29 30 28 29 30 15 16 15 16 15 16 35 36 37 35 36 37 38 39 38 39 -179.9973 -58.5536 57.7092 -0.0147 179.9984 179.9701 58.1537 -58.1064 179.9949 0.0083 -0.6339 179.3795 90.0012 -149.8255 -32.9614 -89.3684 30.8048 147.669 -58.696 179.0062 63.939 179.7245 57.4267 -57.6405 62.0578 -60.24 -175.3072 -57.5171 -178.2486 64.0896 63.237 -57.4945 -175.1563 -179.6709 59.5976 -58.0642 179.8319 -59.8351 59.4581 57.226 177.559 -63.1478 -60.4172 59.9159 179.209 -64.375 55.905 176.2574 58.4125 178.6926 -60.955 177.2036 -62.5164 57.836 177.7787 57.5794 -61.5386 -59.7084 -179.9078 60.9742 54.9796 -65.2198 175.6622 179.8465 -60.445 60.1332 -58.4568 61.2518 -178.17 58.0517 177.7603 -61.6615 62.4043 -119.3073 -56.216 122.0724 -176.4556 1.8328 -64.7792 55.4439 175.1629 116.9317 -122.8452 -3.1262 0.978 -179.165 179.192 -0.9511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 234 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 39 39 39 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= 50491 LenC2= 9022 LenP2D= 28648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.41D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00137 0.00194 0.00257 0.00352 0.00399 0.00423 0.00470 0.00523 0.00769 0.01301 0.01326 0.01444 0.01995 0.02066 0.02864 0.02909 0.03426 0.03654 0.04580 0.04704 0.04835 0.04887 0.05029 0.05081 0.05378 0.05396 0.05534 0.05589 0.05598 0.05723 0.05916 0.06032 0.06637 0.06860 0.07107 0.07219 0.08269 0.08951 0.10243 0.11165 0.11858 0.12114 0.12594 0.13360 0.13681 0.13726 0.14966 0.14997 0.15504 0.15962 0.15992 0.15994 0.16000 0.16001 0.16002 0.16010 0.16011 0.16040 0.16091 0.16296 0.16333 0.20257 0.21859 0.21969 0.22140 0.22426 0.22784 0.23668 0.24967 0.25007 0.25088 0.25999 0.27521 0.28309 0.28819 0.29139 0.30228 0.30880 0.32088 0.32384 0.32790 0.33883 0.33984 0.34030 0.34136 0.34147 0.34177 0.34182 0.34203 0.34212 0.34244 0.34259 0.34267 0.34280 0.34286 0.34342 0.34395 0.34514 0.34774 0.35314 0.35400 0.38192 0.39097 0.43429 0.45098 0.49683 0.50869 0.53273 0.57452 0.87958 RFO step: Lambda=-1.19882011D-08. 1 2 3 0.00186394 0.00000141 0.00000000 0.00000076 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.81516 2.66179 2.78421 1.86759 2.37611 2.60843 2.78540 1.92710 2.94834 2.91481 2.92640 2.93247 2.92177 2.09934 2.09512 2.08484 2.08697 2.10086 2.09691 2.08794 2.09044 2.08458 2.91921 2.09236 2.09250 2.08907 2.09100 2.09127 2.89123 2.09605 2.08343 2.86767 2.56570 2.09375 2.09513 2.08431 2.07122 2.07230 2.00911 1.91257 2.12201 2.05390 2.10610 1.95572 1.87270 1.94447 1.90757 1.87466 1.90843 2.02920 1.88489 1.89629 1.89497 1.88873 1.86315 1.88839 1.89562 1.89627 1.92848 1.95256 1.90143 1.89200 1.92574 1.93285 1.90280 1.90385 1.90620 1.94770 1.92329 1.92882 1.88261 1.89522 1.88440 1.94986 1.91590 1.92388 1.90297 1.90590 1.86317 1.94503 1.93531 1.93895 1.88158 1.88195 1.87832 2.17458 1.90593 2.20255 1.98742 1.88510 1.86765 1.91319 1.92044 1.88698 2.03076 2.10716 2.14519 1.93681 1.94084 1.94833 1.86854 1.87931 1.88678 2.12129 2.12333 2.03849 3.10680 -1.08248 0.98349 -0.00997 -3.13514 -2.96059 1.24009 -0.87258 -3.09658 0.06176 -0.00672 -3.13156 1.72438 -2.42951 -0.40161 -1.36395 0.76535 2.79324 -1.00253 -3.13637 1.13213 -3.09645 1.05289 -0.96180 1.09836 -1.03548 -3.05017 -0.94545 -3.01862 1.14280 1.12800 -0.94517 -3.06694 -3.08646 1.12356 -0.99821 -3.10629 -1.00943 1.07080 1.05254 -3.13379 -1.05356 -0.99502 1.10184 -3.10111 -1.16280 0.92833 3.00960 0.98515 3.07628 -1.12564 3.05332 -1.13873 0.94253 -3.13083 1.03914 -1.00842 -1.00230 -3.11552 1.12011 1.01374 -1.09948 3.13615 -3.13383 -1.03770 1.05029 -1.01312 1.08301 -3.11219 1.01659 3.11273 -1.08247 1.05754 -2.09751 -1.05618 2.07196 -3.12914 -0.00101 -1.09458 0.98335 3.09212 2.06080 -2.14446 -0.03569 0.03786 -3.11784 -3.11810 0.00938 -0.00001 0.00002 0.00001 0.00001 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 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-0.00001 -0.00006 -0.00003 0.00000 -0.00005 -0.00004 -0.00001 -0.00006 -0.00027 -0.00047 -0.00027 -0.00047 -0.00027 -0.00047 0.00107 0.00098 0.00103 0.00128 0.00119 0.00124 0.00013 0.00023 -0.00008 0.00002 2.81512 2.66182 2.78422 1.86760 2.37619 2.60840 2.78539 1.92709 2.94836 2.91485 2.92645 2.93246 2.92178 2.09935 2.09512 2.08483 2.08698 2.10086 2.09690 2.08793 2.09045 2.08458 2.91919 2.09237 2.09251 2.08906 2.09101 2.09128 2.89127 2.09606 2.08343 2.86763 2.56568 2.09375 2.09514 2.08430 2.07122 2.07231 2.00907 1.91257 2.12194 2.05388 2.10622 1.95570 1.87269 1.94454 1.90750 1.87464 1.90848 2.02919 1.88489 1.89629 1.89495 1.88872 1.86318 1.88837 1.89567 1.89626 1.92848 1.95248 1.90148 1.89202 1.92569 1.93285 1.90281 1.90384 1.90624 1.94767 1.92330 1.92876 1.88260 1.89528 1.88442 1.94986 1.91589 1.92387 1.90301 1.90592 1.86314 1.94506 1.93529 1.93892 1.88160 1.88196 1.87830 2.17453 1.90595 2.20257 1.98747 1.88509 1.86764 1.91316 1.92040 1.88702 2.03076 2.10707 2.14527 1.93673 1.94086 1.94835 1.86850 1.87937 1.88681 2.12128 2.12335 2.03848 3.10911 -1.08015 0.98591 -0.01006 -3.13527 -2.96000 1.24069 -0.87200 -3.09678 0.06153 -0.00650 -3.13138 1.72401 -2.42989 -0.40195 -1.36474 0.76454 2.79248 -1.00333 -3.13714 1.13131 -3.09715 1.05222 -0.96251 1.09757 -1.03624 -3.05097 -0.94564 -3.01886 1.14254 1.12774 -0.94548 -3.06726 -3.08671 1.12326 -0.99852 -3.10631 -1.00949 1.07078 1.05259 -3.13377 -1.05351 -0.99493 1.10189 -3.10103 -1.16336 0.92775 3.00901 0.98459 3.07570 -1.12623 3.05270 -1.13938 0.94188 -3.13106 1.03888 -1.00863 -1.00254 -3.11579 1.11988 1.01351 -1.09974 3.13594 -3.13387 -1.03771 1.05023 -1.01316 1.08301 -3.11224 1.01655 3.11272 -1.08253 1.05727 -2.09798 -1.05644 2.07149 -3.12941 -0.00148 -1.09351 0.98433 3.09316 2.06208 -2.14327 -0.03445 0.03800 -3.11761 -3.11818 0.00940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000006 0.007629 0.001864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.613540e-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 R38 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 15 16 16 7 12 8 31 12 12 13 32 6 7 8 9 10 17 18 19 20 21 22 23 24 25 11 26 27 28 29 30 14 33 34 15 16 35 36 37 38 39 1.4897 1.4086 1.4733 0.9883 1.2574 1.3803 1.474 1.0198 1.5602 1.5424 1.5486 1.5518 1.5461 1.1109 1.1087 1.1033 1.1044 1.1117 1.1096 1.1049 1.1062 1.1031 1.5448 1.1072 1.1073 1.1055 1.1065 1.1067 1.53 1.1092 1.1025 1.5175 1.3577 1.108 1.1087 1.103 1.096 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 7 8 12 12 13 6 6 6 7 7 8 5 5 5 10 10 17 1 1 1 5 5 19 2 2 2 5 5 21 5 5 5 23 23 24 6 6 6 11 11 26 10 10 10 28 28 29 1 1 3 4 4 4 14 14 33 13 13 15 14 14 14 35 35 36 14 14 38 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 12 31 13 32 32 7 8 9 8 9 9 10 17 18 17 18 18 5 19 20 19 20 20 5 21 22 21 22 22 23 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 3 4 4 14 33 34 33 34 34 15 16 16 35 36 37 36 37 37 38 39 39 115.1133 109.5822 121.5822 117.68 120.6706 112.0548 107.2978 111.41 109.2957 107.4101 109.3451 116.2643 107.996 108.6493 108.5737 108.2164 106.7507 108.1967 108.6111 108.6484 110.4938 111.8733 108.944 108.4037 110.3365 110.7441 109.0224 109.0828 109.2175 111.5951 110.1962 110.5133 107.8658 108.5878 107.9683 111.7189 109.773 110.23 109.0324 109.2 106.7519 111.4418 110.885 111.0936 107.8068 107.8278 107.6199 124.5942 109.2015 126.1968 113.8707 108.0084 107.0082 109.6176 110.0333 108.1159 116.354 120.7311 122.9102 110.9711 111.2022 111.631 107.0597 107.6764 108.1047 121.5408 121.6577 116.7968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 31 31 31 13 13 32 32 12 12 12 32 32 32 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 17 17 17 18 18 18 6 6 6 26 26 26 27 27 27 4 4 33 33 34 34 13 13 13 16 16 16 13 13 15 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 7 12 12 8 8 8 12 12 12 12 13 13 13 13 13 13 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 5 19 20 3 4 5 21 22 1 3 1 3 14 33 34 14 33 34 10 17 18 10 17 18 10 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 11 26 27 11 26 27 11 26 27 28 29 30 28 29 30 28 29 30 15 16 15 16 15 16 35 36 37 35 36 37 38 39 38 178.0067 -62.0218 56.3496 -0.5714 -179.6304 -169.6296 71.0521 -49.9953 -177.4212 3.5387 -0.385 -179.4251 98.7998 -139.2005 -23.0105 -78.1487 43.8511 160.0411 -57.4408 -179.7007 64.866 -177.4138 60.3263 -55.107 62.9313 -59.3286 -174.7618 -54.1704 -172.9541 65.4777 64.6295 -54.1543 -175.7225 -176.8411 64.3751 -57.1931 -177.9773 -57.836 61.3524 60.306 -179.5527 -60.3643 -57.0104 63.1309 -177.6807 -66.6234 53.1895 172.4372 56.4451 176.258 -64.4943 174.9426 -65.2445 54.0032 -179.3832 59.5384 -57.7779 -57.4275 -178.5059 64.1777 58.0828 -62.9956 179.688 -179.5552 -59.4556 60.1772 -58.0477 62.0519 -178.3153 58.2466 178.3462 -62.021 60.5925 -120.1787 -60.5144 118.7143 -179.2864 -0.0577 -62.7148 56.3418 177.1656 118.0749 -122.8685 -2.0447 2.1695 -178.6394 -178.6538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 206.1332999999999 AuxInfo=1/0/N:11,16,15,9,10,6,13,8,7,14,12,5,4,2,3,1/CRV:2.3,10.3,11.3,15.1/rA:39OOO1NCCCCCCCC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s13;s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s4;s13;s13;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.505935 0.000000 2.296796 4.936262 0.000000 2.254458 5.340105 2.319987 0.000000 2.457822 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2.451425 4.287245 4.721267 0.000000 2.902448 3.804527 4.947018 4.896874 1.560194 0.000000 1.489721 2.902595 2.772549 3.641329 1.542449 2.573056 0.000000 2.951916 1.473341 4.955120 4.992553 1.548583 2.503818 2.521083 0.000000 3.806659 2.873817 5.158732 6.066339 1.551797 2.570968 2.493908 2.529479 0.000000 3.517263 5.081933 5.057849 5.250899 2.638116 1.546133 3.131317 3.939606 3.176066 0.000000 4.627325 6.353626 6.221660 5.999537 3.989814 2.558235 4.557778 5.053516 4.572971 1.544779 0.000000 1.408561 4.582901 1.257383 1.380321 3.756341 4.212681 2.446312 4.257360 4.935592 4.526834 5.563639 0.000000 3.677541 6.721030 2.905679 1.473971 6.132796 6.335399 4.928387 6.404933 7.406505 6.554519 7.235576 2.491777 0.000000 4.527312 6.978487 3.753896 2.517655 6.910254 7.308272 5.735429 6.891470 8.179752 7.752189 8.507848 3.431249 1.529971 0.000000 4.964701 7.075336 4.846480 3.115515 7.213818 7.516642 6.286789 6.913666 8.598100 8.167671 8.801247 4.210058 2.589393 1.517507 0.000000 5.347665 7.512376 4.069803 3.565695 7.644491 8.228533 6.345670 7.652300 8.768068 8.634834 9.515877 4.138696 2.511411 1.357709 2.526867 0.000000 3.914298 4.054487 6.020457 5.897788 2.177000 1.110921 3.513429 2.709899 2.783258 2.172301 2.765912 5.269165 7.353377 8.265710 8.352274 9.212554 0.000000 2.574753 4.056337 4.805581 4.245821 2.183960 1.108692 2.844481 2.674714 3.517045 2.165978 2.764717 3.849825 5.689106 6.637307 6.706051 7.672790 1.781375 0.000000 2.117895 2.496177 2.762319 3.977068 2.188120 3.528181 1.103252 2.718610 2.768290 4.179538 5.637601 2.724046 5.121744 5.688098 6.281450 6.104948 4.343707 3.805059 0.000000 2.119212 3.884672 2.679004 3.948939 2.206365 2.891608 1.104376 3.500484 2.728758 2.868994 4.327029 2.683170 5.098817 6.089679 6.832917 6.629884 3.879873 3.309464 1.796637 0.000000 3.939698 2.131938 6.027025 5.956213 2.180899 2.701223 3.484753 1.111728 2.781726 4.182705 5.102680 5.295033 7.393374 7.890229 7.802219 8.702030 2.430805 2.965918 3.749323 4.352730 0.000000 2.575024 2.135451 4.737694 4.292992 2.180135 2.731804 2.751500 1.109636 3.492055 4.178922 5.123753 3.828982 5.699119 6.124836 5.994445 6.998326 3.074521 2.429412 3.037354 3.788623 1.810892 0.000000 4.090193 3.859083 5.101699 6.251594 2.211545 2.893402 2.721450 3.505543 1.104892 2.922172 4.349165 5.051667 7.516038 8.426299 9.000575 8.969054 3.239643 3.905374 3.101987 2.488476 3.814877 4.355377 0.000000 4.633677 3.311866 6.198389 6.903446 2.194778 2.765276 3.468510 2.815779 1.106213 3.440907 4.600686 5.868031 8.296546 9.067494 9.368811 9.725089 2.518489 3.762210 3.795253 3.739972 2.610705 3.828303 1.787298 0.000000 4.151049 2.462075 5.224007 6.345172 2.196510 3.527332 2.771899 2.727072 1.103114 4.215547 5.651004 5.148326 7.613905 8.226094 8.670095 8.676675 3.754735 4.350014 2.588875 3.115260 3.079611 3.745027 1.792948 1.787024 0.000000 3.029195 5.267200 4.191066 4.520256 2.895337 2.185119 2.798380 4.268860 3.567021 1.107227 2.174360 3.766577 5.717822 6.994732 7.561705 7.823692 3.092233 2.517705 3.856998 2.293408 4.758590 4.384145 3.187517 4.110891 4.468435 0.000000 4.223141 5.268497 5.530381 6.094253 2.889339 2.191042 3.468022 4.296912 2.840736 1.107305 2.176592 5.201252 7.369965 8.551431 9.053665 9.332597 2.539064 3.091176 4.381315 3.043338 4.454773 4.779088 2.308835 3.015339 3.885828 1.777311 0.000000 5.325317 7.255224 6.602114 6.530972 4.829006 3.526122 5.214105 6.026532 5.251269 2.203856 1.105486 6.084084 7.644392 9.011675 9.424295 9.973776 3.787057 3.780284 6.284765 4.771240 6.125032 6.128626 4.817686 5.325642 6.317616 2.519991 2.523882 0.000000 4.450544 6.523036 6.126583 5.499619 4.292736 2.815976 4.735934 5.158360 5.180685 2.197595 1.106509 5.313089 6.693068 7.953735 8.134603 9.053429 3.120510 2.564235 5.831930 4.635928 5.264456 4.988226 5.094649 5.275621 6.212456 2.538010 3.103088 1.787347 0.000000 5.343735 6.529991 7.118940 6.861443 4.294095 2.824959 5.167137 5.187144 4.713319 2.200346 1.106653 6.419452 8.159284 9.361916 9.546984 10.395106 2.574485 3.135096 6.198481 5.055816 4.995281 5.345236 4.598816 4.475918 5.811341 3.103407 2.543565 1.787702 1.786161 0.000000 4.115893 0.988284 5.582216 5.767659 3.313270 4.520896 3.731711 2.030634 3.820957 5.895387 7.075601 5.072232 6.980646 7.048222 6.968404 7.576463 4.686691 4.609874 3.285100 4.767364 2.474572 2.351803 4.833937 4.134823 3.390012 6.094404 6.157650 8.028198 7.147564 7.207635 0.000000 2.356352 5.372523 3.228014 1.019775 4.625160 4.597567 3.843214 4.724139 6.092525 5.103584 5.687996 2.062279 2.178535 3.008669 3.116938 4.226935 5.502117 3.771269 4.303620 4.297990 5.579047 3.876457 6.386353 6.806214 6.459405 4.532442 6.048920 6.321895 5.063289 6.465241 5.610605 0.000000 4.322416 7.533627 3.808393 2.100894 6.744330 6.708568 5.652869 7.050958 8.076762 6.819607 7.276550 3.289959 1.109184 2.170396 2.859708 3.219530 7.698111 5.964611 5.996700 5.766218 7.967746 6.278731 8.152605 8.907821 8.397246 5.987032 7.710803 7.621429 6.612710 8.215238 7.791132 2.451427 0.000000 3.923691 6.996423 2.485741 2.082977 6.302013 6.588902 4.944681 6.770994 7.421672 6.624157 7.394635 2.561108 1.102504 2.170716 3.521606 2.604764 7.662321 6.093855 5.081814 4.909599 7.803043 6.212091 7.392526 8.385001 7.591746 5.680107 7.328455 7.685680 6.972547 8.379438 7.360131 2.997686 1.790611 0.000000 4.319095 6.161429 4.666599 2.858401 6.403075 6.720196 5.633021 5.961925 7.815661 7.522487 8.178889 3.845536 2.893832 2.175754 1.107964 3.242086 7.485769 5.897366 5.643206 6.309169 6.803404 5.003374 8.312157 8.521021 7.894036 7.032012 8.410580 8.895955 7.532905 8.843030 6.004083 2.627098 3.279068 3.883147 0.000000 5.442938 7.807553 5.463430 3.454660 7.713822 7.804656 6.859666 7.468252 9.162796 8.371744 8.821289 4.732630 2.850432 2.179216 1.108694 3.271331 8.619359 6.903698 7.004126 7.350608 8.293501 6.490021 9.532231 9.887288 9.346850 7.769299 9.327947 9.403735 8.049553 9.572009 7.724633 3.280485 2.674342 3.849319 1.782563 0.000000 5.853357 7.591047 5.628023 4.131054 8.014431 8.428578 7.093530 7.586725 9.353686 9.156536 9.838283 5.105560 3.537740 2.180219 1.102969 2.664508 9.231212 7.641274 6.957906 7.688238 8.464913 6.682464 9.807346 10.124328 9.327392 8.570359 10.014207 10.487394 9.186602 10.556167 7.373976 4.167056 3.847993 4.342067 1.785007 1.790463 0.000000 5.451305 7.711163 3.742310 3.812856 7.700897 8.330772 6.287595 7.893841 8.700835 8.584393 9.526484 4.127315 2.739830 2.145122 3.531022 1.096040 9.364320 7.885463 6.018659 6.408162 8.979597 7.358300 8.780864 9.715547 8.589816 7.695664 9.196343 9.891489 9.153126 10.456305 7.889250 4.649227 3.496273 2.364389 4.171040 4.203818 3.758789 0.000000 6.181464 7.984119 5.011256 4.496409 8.392565 9.052769 7.147286 8.244686 9.501406 9.566650 10.468714 5.065322 3.525204 2.146812 2.778723 1.096615 9.993725 8.483036 6.804986 7.517401 9.273980 7.572404 9.775809 10.439754 9.327402 8.801362 10.260352 10.974877 9.993383 11.309560 7.930275 5.050657 4.156808 3.700779 3.529061 3.571570 2.454146 1.867512 0.000000 0.7395084 0.2244384 0.1992115 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= 200 200 200 200 200 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 50491 LenC2= 8980 LenP2D= 28445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.48D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 200 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -750.039693620982 -750.049730829891 -0.010037208909 -750.362583910862 -0.312853080971 -750.219651205081 0.142932705781 -750.465304576266 -0.245653371184 -750.498665761847 -0.033361185581 -750.499256564941 -0.000590803094 -750.499403814554 -0.000147249613 -750.499424564626 -0.000020750071 -750.499428707232 -0.000004142606 -750.499475108538 -0.000046401306 -750.499475524832 -0.000000416293 -750.499475528917 -0.000000004086 -750.499475677458 -0.000000148540 -750.499475684876 -0.000000007418 -750.499475685389 -0.000000000513 -750.499475685454 -0.000000000065 -750.499475685482 -0.000000000027 -750.499475685 18 7.476915102608e+02 -4.086337256964e+03 1.420961478676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 402653184 MDV= 175201596 LenX= 175201596 LenY= 175158719 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.59388864e-01 -1.48469473e-01 -1.74533735e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001817173 -0.007075800 -0.037157069 -0.008626590 0.015370231 0.027925202 -0.010044480 0.002573057 0.045482682 0.020257634 -0.003929754 -0.010059259 -0.001997135 0.006449954 -0.005067470 -0.004854817 0.005550493 0.003255790 0.023090809 0.014761809 0.018758781 0.002922282 -0.019832299 -0.010907959 -0.002765439 -0.001550439 0.006303398 -0.000794747 0.002377538 -0.002915343 0.001747810 -0.004026596 0.000599612 -0.013642137 -0.007505665 -0.027930756 -0.001525549 0.000420779 0.004127149 -0.011561099 0.000973491 -0.002105206 -0.000306470 0.001507662 -0.000388031 -0.005335201 0.001138351 0.008890517 0.006608525 0.003147748 -0.002995400 -0.005834544 -0.001912810 -0.004049073 0.000479447 0.005510015 0.002326763 0.002573411 -0.003967749 0.005116674 0.013016367 -0.006162709 -0.004683098 -0.004850218 -0.011211336 -0.007208166 0.001717527 -0.005423736 0.004255167 0.005054068 0.000576998 -0.004074021 -0.003024295 0.005475985 -0.000115721 -0.006376314 -0.000166289 0.005249605 0.004123454 0.002635826 0.006212582 0.002073232 -0.007009752 0.002366340 -0.004394263 -0.002344531 -0.005398510 0.006035175 0.000673299 -0.004708187 -0.004508911 0.013961242 -0.005643197 0.004476302 0.000755577 -0.002323678 -0.002716361 -0.006707697 -0.004901284 -0.001720859 -0.000061238 0.005071107 0.006821556 0.002371811 -0.004446149 -0.000574665 -0.004998286 -0.007885997 -0.003181440 0.003557874 0.001094983 0.000595616 -0.002038951 0.007396072 -0.004774856 0.006135895 0.000531149 0.045482682 0.009296897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -750.513821667016 -750.513878644019 -0.000056977004 -750.514022355616 -0.000143711597 -750.514021694675 0.000000660941 -750.514022910258 -0.000001215583 -750.514022938385 -0.000000028127 -750.514023005366 -0.000000066981 -750.514023009342 -0.000000003976 -750.514023009434 -0.000000000092 -750.514023009455 -0.000000000021 -750.514023009473 -0.000000000018 -750.514023009 11 7.467448619845e+02 -4.058387953235e+03 1.407640351538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 402653184 MDV= 175201596 LenX= 175201596 LenY= 175158719 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787366 -18.756361 -18.734078 -14.024493 -10.034029 -9.938100 -9.937993 -9.935111 -9.915467 -9.913165 -9.896276 -9.888173 -9.887325 -9.887208 -9.879434 -9.875634 -0.993658 -0.922321 -0.912934 -0.847245 -0.747386 -0.729185 -0.688636 -0.648856 -0.623207 -0.613446 -0.603296 -0.600886 -0.534193 -0.526080 -0.497904 -0.474456 -0.470399 -0.453758 -0.432586 -0.422766 -0.414396 -0.410615 -0.397669 -0.397014 -0.379776 -0.375815 -0.367563 -0.364432 -0.352121 -0.342185 -0.332404 -0.330442 -0.325172 -0.319389 -0.317874 -0.309083 -0.305999 -0.294557 -0.284951 -0.274081 -0.271434 -0.261155 -0.237271 -0.223282 -0.217804 -0.214347 -0.211995 -0.023124 0.004255 0.037126 0.051724 0.069252 0.088887 0.091474 0.101101 0.105251 0.107931 0.119647 0.124849 0.129331 0.133144 0.133483 0.141031 0.142417 0.144063 0.151681 0.158346 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105.848340 105.844118 7.467448619845D+02 PT4505.500S 2017-08-21T19:33:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.291143 -0.448020 -0.258323 -0.360301 0.324255 -0.408166 -0.345636 -0.415935 -0.779279 -0.407484 -0.700938 0.282989 -0.583045 0.583767 -0.819038 -0.722524 0.191701 0.207276 0.263558 0.225258 0.193125 0.210104 0.219183 0.210574 0.254974 0.222756 0.215644 0.219866 0.211362 0.209512 0.350039 0.314740 0.224152 0.262138 0.234155 0.215594 0.237311 0.233203 0.222593 0.00000 -9.93810 -9.93799 -9.93511 -9.91547 -9.91316 -9.89628 -9.88817 -9.88732 -9.88721 -9.87943 -9.87563 -0.99366 -0.92232 -0.91293 -0.84724 -0.74739 -0.72918 -0.68864 -0.64886 -0.62321 -0.61345 -0.60330 -0.60089 -0.53419 -0.52608 -0.49790 -0.47446 -0.47040 -0.45376 -0.43259 -0.42277 -0.41440 -0.41061 -0.39767 -0.39701 -0.37978 -0.37582 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13235 0.85937 0.94372 0.89820 1.00445 1.25379 1.16897 0.21802 0.44798 0.40491 1.13234 0.85952 0.94208 0.91941 1.30732 1.00630 1.12504 0.49197 0.25873 0.42705 1.13252 0.85920 0.97307 0.85295 1.25528 1.09968 1.02952 0.43561 0.41347 0.23324 1.15910 0.83124 0.81992 0.69660 0.97071 1.17842 0.97599 0.14714 0.43755 0.15792 1.17437 0.81395 0.72620 0.49860 0.85666 0.86436 0.85342 -0.02037 -0.03214 -0.04976 1.17431 0.81416 0.72168 0.65270 0.91471 0.85801 0.87872 0.16616 0.05450 0.15728 1.17444 0.81406 0.74515 0.65460 0.78098 0.95130 0.84473 0.05411 0.21466 0.09667 1.17444 0.81411 0.74115 0.64183 0.94069 0.76145 0.86997 0.22630 0.07200 0.14295 1.17423 0.81427 0.72125 0.72454 0.88216 0.93097 0.89811 0.18723 0.23125 0.19655 1.17428 0.81427 0.72329 0.61878 0.91762 0.85530 0.88361 0.20148 0.06143 0.14600 1.17426 0.81435 0.72439 0.69045 0.91192 0.88938 0.89686 0.22122 0.17718 0.19578 1.17452 0.81435 0.80029 0.12604 0.81422 0.78918 0.86408 0.08800 0.14264 0.07553 1.17430 0.81421 0.72949 0.70721 0.76959 0.90633 0.97046 0.06357 0.16229 0.24607 1.17451 0.81413 0.76478 0.31662 0.82624 0.81620 0.89523 0.00953 -0.00991 -0.17007 1.17421 0.81433 0.72404 0.73256 0.92590 0.91946 0.88029 0.25345 0.22512 0.16268 1.17444 0.81423 0.75135 0.61640 0.85054 0.83742 0.92816 0.23969 0.27664 0.21725 0.51315 0.30370 0.51222 0.28600 0.51019 0.22500 0.51438 0.25719 0.51566 0.29396 0.51406 0.27440 0.51171 0.27676 0.51053 0.28241 0.50735 0.23588 0.51566 0.26439 0.51579 0.27474 0.51129 0.27095 0.51093 0.28067 0.51095 0.28129 0.48989 0.16238 0.49286 0.19199 0.51213 0.26642 0.50830 0.23070 0.50760 0.26620 0.50781 0.27510 0.50998 0.25369 0.51233 0.25620 0.51344 0.26783 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.331749 -0.469743 -0.284541 -0.374592 0.314697 -0.392234 -0.330685 -0.384887 -0.760557 -0.396053 -0.695791 0.311135 -0.543504 0.562737 -0.812044 -0.706116 0.183151 0.201779 0.264817 0.228431 0.190380 0.211541 0.211526 0.207057 0.256764 0.219958 0.209467 0.217758 0.208400 0.207754 0.347726 0.315152 0.221445 0.260998 0.226196 0.217087 0.236334 0.231473 0.218734 0.00000 7.11629528e-03 -1.01904012e-01 -1.73966817e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0181 -0.2590 -4.4218 4.4294 -92.5297 -95.7417 -99.9730 0.1750 4.5892 -4.6057 3.5517 0.3398 -3.8915 0.1750 4.5892 -4.6057 -35.0934 22.2065 -10.7295 -18.8701 3.8568 -12.5542 -6.9617 5.5805 -17.7503 -12.2559 -5772.6486 -1275.0825 -693.0814 -79.6412 -40.4980 25.6085 -114.4371 -21.3794 -32.6352 -1207.0615 -1043.6183 -320.8772 -38.2420 -27.9508 23.1536 0 -750.514023 3.497E-9 1.138E-5 2.6406385,0.252599,-2.8932376,0.1301096,3.4119888,-3.4241944 C01 [X(C12H23N1O3)] 0.0071163 -0.101904 -1.7396682 @ 0.000037046 0.000008317 -0.000002559 0.000014108 0.000015633 0.000008657 -0.000001893 0.000005527 0.000047266 0.000007756 0.000021337 -0.000005003 0.000024826 -0.000003154 0.000006103 -0.000007302 0.000001667 -0.000006240 -0.000030031 -0.000006575 0.000005954 -0.000008619 -0.000012163 -0.000021859 -0.000007877 -0.000000427 0.000012715 0.000006406 -0.000007580 -0.000009090 -0.000000992 0.000000973 0.000009318 -0.000038075 -0.000023094 -0.000052411 -0.000000853 -0.000014588 0.000015454 -0.000009638 0.000025197 -0.000015591 -0.000007474 -0.000003705 0.000006345 0.000009301 -0.000011705 -0.000000785 0.000001506 0.000000907 0.000002293 0.000000834 -0.000000361 0.000003819 0.000002142 -0.000000446 -0.000003306 0.000002245 -0.000001240 -0.000003611 -0.000001476 0.000005160 0.000011686 0.000002565 0.000005089 0.000006403 -0.000001635 -0.000000322 -0.000004171 0.000002798 -0.000001171 0.000002749 -0.000002445 0.000000389 -0.000003819 -0.000001444 0.000001978 0.000003848 -0.000001278 0.000001135 0.000004269 0.000000896 0.000002016 -0.000001114 0.000000706 0.000001733 -0.000000826 0.000000799 0.000003095 -0.000000495 -0.000011988 -0.000000967 -0.000002476 0.000009366 -0.000008010 0.000004782 -0.000001699 0.000002441 -0.000006163 0.000003228 0.000002528 -0.000002355 0.000005250 -0.000004272 0.000001824 0.000003565 0.000000219 -0.000004189 0.000003021 -0.000000661 -0.000001282 0.000000254 -0.000000731 -0.000003863 -0.000003899 -0.000004167 -0.000002280 206.1332999999999 AuxInfo=1/0/N:11,16,15,9,10,6,13,8,7,14,12,5,4,2,3,1/CRV:2.3,10.3,11.3,15.1/rA:39OOO1NCCCCCCCC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s13;s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s4;s13;s13;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000117182 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:11,16,15,9,10,6,13,8,7,14,12,5,4,2,3,1/CRV:2.3,10.3,11.3,15.1/rA:39OOO1NCCCCCCCC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s13;s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s4;s13;s13;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18656.inp" -scrdir="/scratch/" chk=000117182-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 000117182 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000347 0.000059 0.100876 0.027760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.368925e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1153.4887512874 206 476 206 63 63 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:11,16,15,9,10,6,13,8,7,14,12,5,4,2,3,1/CRV:2.3,10.3,11.3,15.1/rA:39OOO1NCCCCCCCC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s13;s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s4;s13;s13;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.551582 0.000000 2.361392 5.017973 0.000000 2.273376 5.450303 2.352923 0.000000 2.456327 2.451425 4.287245 4.721267 0.000000 2.902448 3.804527 4.947018 4.896874 1.560193 0.000000 1.489720 2.902595 2.772548 3.641329 1.542449 2.573055 0.000000 2.951916 1.473341 4.955119 4.992554 1.548583 2.503819 2.521083 0.000000 3.806659 2.873817 5.158732 6.066339 1.551797 2.570967 2.493908 2.529479 0.000000 3.517263 5.081932 5.057849 5.250899 2.638115 1.546133 3.131317 3.939605 3.176065 0.000000 4.627325 6.353626 6.221660 5.999537 3.989813 2.558236 4.557778 5.053517 4.572971 1.544779 0.000000 1.408560 4.582902 1.257383 1.380322 3.756341 4.212681 2.446311 4.257360 4.935592 4.526834 5.563639 0.000000 3.677542 6.721030 2.905679 1.473971 6.132795 6.335399 4.928387 6.404933 7.406505 6.554519 7.235576 2.491777 0.000000 4.527312 6.978487 3.753896 2.517655 6.910253 7.308272 5.735428 6.891470 8.179751 7.752189 8.507847 3.431249 1.529971 0.000000 4.964701 7.075337 4.846480 3.115515 7.213818 7.516642 6.286789 6.913666 8.598100 8.167670 8.801246 4.210058 2.589392 1.517507 0.000000 5.347665 7.512376 4.069803 3.565695 7.644490 8.228532 6.345670 7.652299 8.768068 8.634833 9.515876 4.138696 2.511410 1.357709 2.526866 0.000000 3.914298 4.054487 6.020457 5.897788 2.177000 1.110921 3.513429 2.709899 2.783258 2.172300 2.765913 5.269165 7.353377 8.265709 8.352274 9.212553 0.000000 2.574753 4.056337 4.805581 4.245821 2.183960 1.108692 2.844482 2.674714 3.517046 2.165978 2.764717 3.849825 5.689107 6.637307 6.706051 7.672790 1.781375 0.000000 2.117895 2.496177 2.762319 3.977069 2.188120 3.528181 1.103252 2.718609 2.768290 4.179538 5.637601 2.724046 5.121744 5.688098 6.281450 6.104948 4.343706 3.805059 0.000000 2.119211 3.884672 2.679004 3.948939 2.206365 2.891608 1.104376 3.500484 2.728758 2.868995 4.327030 2.683169 5.098817 6.089678 6.832916 6.629884 3.879873 3.309465 1.796637 0.000000 3.939699 2.131938 6.027025 5.956213 2.180899 2.701223 3.484754 1.111728 2.781727 4.182705 5.102681 5.295033 7.393374 7.890229 7.802219 8.702030 2.430805 2.965919 3.749323 4.352730 0.000000 2.575024 2.135451 4.737694 4.292992 2.180134 2.731804 2.751500 1.109636 3.492055 4.178921 5.123753 3.828981 5.699120 6.124836 5.994445 6.998326 3.074521 2.429412 3.037354 3.788623 1.810892 0.000000 4.090193 3.859083 5.101699 6.251594 2.211546 2.893402 2.721450 3.505543 1.104891 2.922172 4.349165 5.051667 7.516038 8.426299 9.000575 8.969054 3.239643 3.905375 3.101987 2.488476 3.814878 4.355377 0.000000 4.633677 3.311865 6.198389 6.903446 2.194779 2.765276 3.468510 2.815779 1.106212 3.440906 4.600687 5.868030 8.296546 9.067493 9.368811 9.725089 2.518489 3.762210 3.795253 3.739972 2.610705 3.828303 1.787298 0.000000 4.151049 2.462074 5.224007 6.345172 2.196511 3.527332 2.771899 2.727072 1.103114 4.215546 5.651005 5.148326 7.613905 8.226094 8.670095 8.676675 3.754735 4.350015 2.588874 3.115260 3.079611 3.745028 1.792948 1.787024 0.000000 3.029195 5.267200 4.191066 4.520256 2.895336 2.185119 2.798380 4.268860 3.567021 1.107227 2.174360 3.766577 5.717823 6.994732 7.561705 7.823693 3.092233 2.517705 3.856998 2.293408 4.758590 4.384145 3.187517 4.110891 4.468435 0.000000 4.223141 5.268497 5.530382 6.094254 2.889339 2.191042 3.468022 4.296912 2.840736 1.107306 2.176592 5.201251 7.369965 8.551431 9.053665 9.332597 2.539064 3.091176 4.381315 3.043339 4.454774 4.779087 2.308835 3.015339 3.885828 1.777311 0.000000 5.325317 7.255224 6.602114 6.530971 4.829006 3.526122 5.214105 6.026532 5.251268 2.203856 1.105485 6.084084 7.644391 9.011674 9.424294 9.973775 3.787057 3.780284 6.284765 4.771240 6.125032 6.128625 4.817686 5.325642 6.317616 2.519991 2.523881 0.000000 4.450544 6.523036 6.126583 5.499619 4.292735 2.815977 4.735934 5.158360 5.180685 2.197594 1.106509 5.313088 6.693069 7.953735 8.134602 9.053429 3.120510 2.564235 5.831930 4.635929 5.264456 4.988226 5.094649 5.275621 6.212456 2.538009 3.103088 1.787347 0.000000 5.343735 6.529990 7.118940 6.861442 4.294095 2.824959 5.167137 5.187144 4.713318 2.200346 1.106654 6.419452 8.159284 9.361916 9.546983 10.395106 2.574485 3.135096 6.198481 5.055817 4.995281 5.345235 4.598817 4.475918 5.811341 3.103407 2.543565 1.787702 1.786161 0.000000 4.115893 0.988284 5.582216 5.767659 3.313271 4.520896 3.731711 2.030635 3.820958 5.895387 7.075602 5.072232 6.980645 7.048222 6.968404 7.576462 4.686692 4.609875 3.285099 4.767364 2.474573 2.351804 4.833937 4.134823 3.390012 6.094404 6.157650 8.028199 7.147565 7.207635 0.000000 2.356353 5.372523 3.228014 1.019775 4.625159 4.597567 3.843213 4.724139 6.092525 5.103584 5.687996 2.062280 2.178536 3.008670 3.116938 4.226935 5.502117 3.771269 4.303620 4.297990 5.579047 3.876457 6.386353 6.806214 6.459405 4.532442 6.048920 6.321895 5.063289 6.465241 5.610605 0.000000 4.322416 7.533627 3.808393 2.100894 6.744330 6.708568 5.652868 7.050958 8.076762 6.819607 7.276549 3.289959 1.109184 2.170396 2.859707 3.219530 7.698111 5.964611 5.996700 5.766217 7.967746 6.278731 8.152604 8.907821 8.397246 5.987032 7.710802 7.621428 6.612710 8.215238 7.791132 2.451427 0.000000 3.923691 6.996424 2.485742 2.082977 6.302013 6.588902 4.944681 6.770994 7.421672 6.624157 7.394635 2.561108 1.102503 2.170716 3.521605 2.604764 7.662321 6.093855 5.081815 4.909598 7.803043 6.212091 7.392527 8.385000 7.591746 5.680107 7.328455 7.685679 6.972547 8.379438 7.360131 2.997686 1.790610 0.000000 4.319096 6.161430 4.666600 2.858402 6.403075 6.720196 5.633021 5.961926 7.815661 7.522488 8.178889 3.845537 2.893833 2.175754 1.107964 3.242086 7.485770 5.897366 5.643207 6.309169 6.803404 5.003375 8.312158 8.521021 7.894036 7.032013 8.410581 8.895955 7.532905 8.843030 6.004083 2.627099 3.279069 3.883147 0.000000 5.442939 7.807554 5.463430 3.454660 7.713822 7.804656 6.859665 7.468252 9.162796 8.371744 8.821289 4.732630 2.850433 2.179216 1.108694 3.271331 8.619359 6.903699 7.004127 7.350608 8.293501 6.490021 9.532232 9.887288 9.346850 7.769299 9.327947 9.403734 8.049553 9.572009 7.724633 3.280486 2.674342 3.849319 1.782563 0.000000 5.853358 7.591048 5.628024 4.131055 8.014431 8.428578 7.093530 7.586725 9.353687 9.156536 9.838284 5.105561 3.537740 2.180220 1.102969 2.664508 9.231212 7.641275 6.957907 7.688238 8.464913 6.682464 9.807346 10.124328 9.327393 8.570360 10.014207 10.487394 9.186603 10.556168 7.373976 4.167057 3.847993 4.342067 1.785007 1.790463 0.000000 5.451305 7.711163 3.742310 3.812856 7.700897 8.330772 6.287595 7.893841 8.700835 8.584393 9.526483 4.127315 2.739829 2.145122 3.531022 1.096040 9.364320 7.885463 6.018659 6.408162 8.979597 7.358300 8.780864 9.715547 8.589816 7.695665 9.196343 9.891489 9.153126 10.456305 7.889250 4.649227 3.496273 2.364390 4.171039 4.203817 3.758789 0.000000 6.181464 7.984119 5.011256 4.496409 8.392565 9.052769 7.147285 8.244685 9.501406 9.566651 10.468714 5.065322 3.525204 2.146812 2.778723 1.096616 9.993725 8.483036 6.804986 7.517401 9.273980 7.572404 9.775809 10.439754 9.327402 8.801362 10.260352 10.974877 9.993383 11.309559 7.930274 5.050657 4.156808 3.700779 3.529060 3.571569 2.454146 1.867512 0.000000 C12H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:11,16,15,9,10,6,13,8,7,14,12,5,4,2,3,1/CRV:2.3,10.3,11.3,15.1/rA:39OOO1NCCCCCCCC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s13;s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s4;s13;s13;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7395084 0.2244384 0.1992115 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= 50491 LenC2= 8980 LenP2D= 28445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.48D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -750.074875868736 -750.036188737835 0.038687130901 -750.349901611208 -0.313712873373 -750.226632011023 0.123269600185 -750.468099142486 -0.241467131463 -750.512981591554 -0.044882449068 -750.513578621648 -0.000597030093 -750.513810091387 -0.000231469739 -750.513844615495 -0.000034524108 -750.513852217488 -0.000007601994 -750.513971550072 -0.000119332583 -750.513971837082 -0.000000287011 -750.513971951695 -0.000000114612 -750.513972108326 -0.000000156631 -750.513972134145 -0.000000025819 -750.513972135344 -0.000000001199 -750.513972135410 -0.000000000066 -750.513972135404 0.000000000006 -750.513972135403 0.000000000001 -750.513972135 19 7.467450989850e+02 -4.058388266073e+03 1.407640443665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886705. IVT= 148756 IEndB= 148756 NGot= 939524096 MDV= 712072160 LenX= 712072160 LenY= 712029283 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= 21321 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231749299. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.01D-15 1.00D-09 XBig12= 1.61D+02 3.97D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 5.15D+01 2.87D+00. 117 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 1.07D-01 3.23D-02. 117 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 4.41D-05 5.99D-04. 53 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 2.20D-09 5.64D-06. 3 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 1.29D-13 4.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 524 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.611 -5.639 135.913 3.158 -5.143 137.858 235.062 -8.932 203.938 16.552 -22.475 258.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2407.800S 2017-08-21T19:43:41.000+02:00 -18.78736 -18.75635 -18.73407 -14.02449 -10.03403 -9.93810 -9.93799 -9.93512 -9.91547 -9.91316 -9.89628 -9.88818 -9.88732 -9.88721 -9.87943 -9.87563 -0.99366 -0.92232 -0.91293 -0.84724 -0.74739 -0.72919 -0.68863 -0.64886 -0.62321 -0.61344 -0.60330 -0.60089 -0.53419 -0.52608 -0.49790 -0.47446 -0.47040 -0.45375 -0.43259 -0.42277 -0.41440 -0.41062 -0.39767 -0.39701 -0.37978 -0.37581 -0.36756 -0.36443 -0.35212 -0.34218 -0.33240 -0.33044 -0.32517 -0.31938 -0.31787 -0.30908 -0.30600 -0.29456 -0.28495 -0.27408 -0.27143 -0.26115 -0.23727 -0.22328 -0.21780 -0.21435 -0.21199 -0.02312 0.00426 0.03714 0.05172 0.06925 0.08889 0.09148 0.10110 0.10525 0.10792 0.11964 0.12485 0.12934 0.13314 0.13349 0.14103 0.14242 0.14406 0.15168 0.15834 0.16286 0.16714 0.17811 0.17883 0.18027 0.18770 0.19231 0.19820 0.19984 0.20777 0.21149 0.21512 0.22156 0.23003 0.23251 0.24265 0.24647 0.24705 0.25249 0.26745 0.26990 0.27750 0.28489 0.29318 0.30317 0.30826 0.31098 0.32390 0.33198 0.34296 0.34804 0.35453 0.36150 0.37386 0.37888 0.38440 0.38986 0.40436 0.40949 0.41058 0.42881 0.43975 0.45273 0.45714 0.47202 0.48215 0.50490 0.50833 0.51780 0.52454 0.54095 0.56960 0.57764 0.58535 0.61379 0.63355 0.63445 0.66099 0.67782 0.69372 0.70431 0.74691 0.77211 0.78692 0.81287 0.82662 0.86011 0.87208 0.88230 0.89137 0.90117 0.90870 0.93097 0.94298 0.97004 0.97706 0.98029 1.00033 1.00850 1.04409 1.04827 1.05894 1.07291 1.08112 1.09463 1.10127 1.10437 1.11856 1.13175 1.15652 1.16483 1.18853 1.19845 1.20558 1.22395 1.22649 1.24877 1.25161 1.28765 1.31202 1.35750 1.40989 1.45326 1.47251 1.66498 1.69051 1.76401 22.37164 22.40067 22.47166 22.57016 22.58812 22.60520 22.63493 22.63806 22.65719 22.68403 22.69532 22.69879 31.48928 41.49547 41.53231 41.54949 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.331759 -0.469794 -0.284509 -0.374586 0.315011 -0.392306 -0.330947 -0.384776 -0.760441 -0.395911 -0.695834 0.311121 -0.543511 0.562698 -0.812061 -0.706095 0.183139 0.201749 0.264848 0.228470 0.190385 0.211471 0.211460 0.207018 0.256725 0.219939 0.209437 0.217760 0.208403 0.207759 0.347713 0.315136 0.221454 0.261005 0.226195 0.217093 0.236334 0.231468 0.218739 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N C C C C C C C C C C C C -0.331759 -0.122080 -0.284509 -0.059450 0.315011 -0.007418 0.162371 0.017080 -0.085238 0.033465 -0.061913 0.311121 -0.061052 0.562698 -0.132437 -0.255888 0.00000 1.85840992e-02 2.32775658e-01 -1.72697074e+00 1.70610810e+02 -5.63915558e+00 1.35913252e+02 3.15838040e+00 -5.14260757e+00 1.37857868e+02 -13.2394 -9.0925 -0.0001 0.0003 0.0004 4.8842 10.2354 17.0126 32.9125 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.7470 16.6706 32.8025 37.3339 51.7471 55.0963 85.2035 100.3134 112.9313 135.6453 162.4503 177.5285 185.0905 206.3500 213.0976 229.7306 247.3443 259.7998 278.0062 303.7925 320.5464 336.5569 377.7423 384.8627 408.3245 444.5850 495.1583 526.5594 569.5349 582.9153 656.7424 697.9882 707.6694 734.2730 780.4666 816.8452 854.6995 864.1924 871.4929 913.0367 926.1228 938.9801 954.1098 964.5313 969.0319 977.8508 982.6901 992.2693 1038.0860 1050.9994 1061.8959 1068.6844 1099.3789 1103.1554 1141.8248 1170.9324 1185.7696 1187.5808 1228.9208 1240.6368 1243.6447 1260.1596 1278.7436 1298.6183 1308.8824 1316.0802 1347.4737 1356.2412 1364.6175 1380.5145 1387.8118 1390.1848 1403.9578 1432.9301 1445.7313 1453.1757 1464.1967 1465.8896 1468.3213 1473.0387 1476.0209 1476.9273 1478.7340 1484.6869 1485.7754 1493.1215 1664.9728 1677.6843 2938.3372 2956.7201 2961.5480 2970.6014 2976.0382 2980.8117 2983.6012 3002.6494 3011.2766 3021.0135 3033.8718 3037.8962 3069.8366 3071.2163 3072.5066 3082.4360 3087.9134 3087.9566 3090.9936 3095.6202 3194.9208 3577.1865 3592.2873 3.6648 3.5340 2.8336 2.8066 6.5689 2.1301 4.3546 3.3353 3.5785 3.4770 1.7292 1.0967 1.2194 1.3107 2.3419 1.2955 3.3393 4.5221 3.0460 3.0778 2.0294 4.0076 3.3168 1.9294 2.3539 2.3300 2.5110 1.3380 2.6980 2.5024 5.4106 4.0961 1.4873 1.1422 2.9404 3.3132 1.4347 2.0358 3.0424 2.0185 2.0964 1.9008 1.3413 1.8076 1.4239 3.6164 2.8853 1.4995 1.5995 2.5559 1.8283 1.5534 2.1611 6.4540 1.5109 1.6350 1.4514 2.0794 1.2835 1.4126 1.3650 1.5594 1.3354 2.4789 1.5393 1.2933 1.2517 1.5568 1.4575 1.2345 1.2206 1.2366 1.3220 1.1603 1.1295 1.0785 1.0872 1.0615 1.0821 1.0977 1.0846 1.0547 1.0628 1.0869 1.1847 1.2970 9.2971 5.1588 1.0571 1.0604 1.0381 1.0356 1.0665 1.0427 1.0534 1.1039 1.0965 1.0594 1.0965 1.1019 1.1015 1.0993 1.0986 1.0952 1.0997 1.1044 1.0633 1.0997 1.1143 1.0772 1.0668 0.0000 0.0006 0.0018 0.0023 0.0104 0.0038 0.0186 0.0198 0.0269 0.0377 0.0269 0.0204 0.0246 0.0329 0.0627 0.0403 0.1204 0.1798 0.1387 0.1674 0.1229 0.2675 0.2788 0.1684 0.2312 0.2713 0.3627 0.2186 0.5156 0.5010 1.3750 1.1757 0.4389 0.3628 1.0553 1.3025 0.6175 0.8958 1.3614 0.9914 1.0594 0.9874 0.7194 0.9908 0.7878 2.0374 1.6416 0.8698 1.0155 1.6634 1.2147 1.0453 1.5389 4.6276 1.1606 1.3208 1.2024 1.7279 1.1421 1.2810 1.2438 1.4590 1.2866 2.4631 1.5537 1.3199 1.3390 1.6872 1.5991 1.3862 1.3851 1.4080 1.5353 1.4037 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