Gaussian 09 GINC-KIMIK2075 CBGUSER 000141530 EM64L-G09RevD.01 14-Jul-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 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,7,8,5,6,3,4,9,10,2,1/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s2s5;s1s6s9;s7;s8s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32306.inp" -scrdir="/scratch/" chk=000141530.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 000141530 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 10 31 9 29 30 4 5 7 13 6 8 14 9 15 16 10 17 18 11 19 20 12 21 22 10 23 24 12 25 26 27 28 1.4289 0.9724 1.4653 1.0192 1.0192 1.5413 1.537 1.535 1.0992 1.537 1.5352 1.0995 1.5386 1.0978 1.0982 1.5337 1.0971 1.0974 1.5275 1.0965 1.0974 1.5275 1.0964 1.0975 1.5379 1.097 1.0974 1.5259 1.0969 1.0959 1.0971 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 29 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 9 9 15 4 4 4 10 10 17 3 3 3 11 11 19 4 4 4 12 12 21 2 2 2 5 5 10 1 1 1 6 6 9 7 7 7 12 12 25 8 8 8 11 11 27 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 31 29 30 30 5 7 13 7 13 13 6 8 14 8 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 5 10 23 10 23 23 6 9 24 9 24 24 12 25 26 25 26 26 11 27 28 27 28 28 107.6149 109.6551 109.6558 106.3925 110.7707 110.5723 108.5935 110.9993 108.297 107.4912 110.9867 110.5946 108.4993 110.9917 107.8582 107.7815 112.6674 109.8708 109.2894 110.029 108.6608 106.1001 112.5181 108.8864 109.4236 109.6197 109.2186 107.0221 111.3632 109.9727 109.9923 109.22 109.3008 106.8822 111.3688 109.9766 109.9872 109.2281 109.2842 106.8861 109.7502 109.8037 108.2678 111.8033 107.9057 109.2243 109.7394 109.6965 105.6259 113.2957 108.7638 109.4293 111.8422 109.3552 109.6328 109.3461 109.6434 106.8934 111.8443 109.3321 109.6438 109.3445 109.6478 106.9008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 31 31 31 29 29 29 30 30 30 5 5 5 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 8 8 8 14 14 14 3 3 3 6 6 6 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 2 5 5 5 23 23 23 7 7 7 25 25 25 26 26 26 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 6 9 24 5 10 23 5 10 23 6 8 14 6 8 14 6 8 14 9 15 16 9 15 16 9 15 16 11 19 20 11 19 20 11 19 20 10 17 18 10 17 18 10 17 18 12 21 22 12 21 22 12 21 22 2 10 23 2 10 23 2 10 23 1 9 24 1 9 24 1 9 24 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 1 6 24 1 6 24 1 6 24 8 27 28 8 27 28 8 27 28 56.8928 -178.0264 -60.1866 176.0197 -60.7003 58.4697 59.5456 -177.1744 -58.0044 -56.1501 -179.7936 62.1892 -179.6354 56.7211 -61.2962 62.6561 -60.9874 -179.0047 55.673 178.7391 -65.227 178.9123 -58.0217 58.0123 -63.3123 59.7537 175.7877 -56.0909 -177.3066 65.2401 -179.4441 59.3402 -58.113 62.2916 -58.9241 -176.3774 54.1882 175.9241 -67.4152 177.6041 -60.66 56.0007 -64.5383 57.1977 173.8583 -56.0408 -177.2731 65.2695 -179.6814 59.0863 -58.3711 62.4143 -58.818 -176.2753 70.1505 -51.9455 -172.0739 -52.8271 -174.9232 64.9484 -168.5908 69.3132 -50.8153 71.8709 -51.1105 -173.0332 -49.4476 -172.4289 65.6484 -166.4092 70.6095 -51.3133 54.6071 -66.6632 176.444 176.2612 54.991 -61.9018 -67.1263 171.6035 54.7107 54.5456 -66.7082 176.3972 176.2138 54.9599 -61.9346 -67.1738 171.5724 54.6778 164.2902 -72.7048 48.8454 -73.6444 49.3606 170.9107 45.7089 168.7138 -69.736 -53.7398 67.5069 -175.5891 67.5357 -171.2176 -54.3136 -175.5707 -54.3241 62.58 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5890 LenP2D= 20527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.18D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00470 0.00497 0.00539 0.00546 0.00632 0.01217 0.01447 0.01615 0.02255 0.02598 0.02903 0.03544 0.03602 0.03770 0.03906 0.04089 0.04172 0.04622 0.04674 0.04796 0.04815 0.04876 0.04889 0.05209 0.05384 0.05461 0.05531 0.05615 0.05841 0.06843 0.06939 0.07384 0.08037 0.08114 0.08124 0.08197 0.08215 0.08352 0.08429 0.08984 0.09276 0.10797 0.11666 0.12058 0.14182 0.14830 0.15181 0.15980 0.16085 0.16519 0.16756 0.18238 0.18788 0.19891 0.22220 0.26803 0.27280 0.27678 0.27824 0.28224 0.28763 0.29071 0.29233 0.29376 0.29678 0.33320 0.33766 0.33813 0.33908 0.33947 0.33967 0.33997 0.34000 0.34016 0.34019 0.34068 0.34082 0.34134 0.34145 0.34153 0.34342 0.37037 0.41350 0.44474 0.44705 0.53080 RFO step: Lambda=-3.40867523D-07. 1 2 3 0.00083908 0.00000155 0.00000000 0.00000171 0.00000074 0.00000074 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.80009 1.87104 2.80199 1.93911 1.93784 2.93625 2.92276 2.92372 2.10058 2.92116 2.92348 2.10358 2.92227 2.09905 2.09225 2.91128 2.10029 2.09364 2.92350 2.09588 2.09963 2.92332 2.09622 2.09934 2.92594 2.10830 2.10596 2.92518 2.09752 2.09326 2.09755 2.09328 1.89005 1.98638 1.97561 1.94436 1.91886 1.93442 1.87264 1.94986 1.89165 1.89408 1.91889 1.93762 1.87290 1.95031 1.89338 1.88828 1.97766 1.92390 1.90593 1.90708 1.87816 1.86736 1.96895 1.92672 1.90399 1.91391 1.87582 1.87119 1.95185 1.91675 1.90270 1.92279 1.90679 1.86058 1.95056 1.91803 1.90185 1.92313 1.90661 1.86134 1.92426 1.89177 1.97095 1.93344 1.88480 1.85798 1.95345 1.83566 1.90106 1.96282 1.90790 1.90072 1.93978 1.90546 1.92474 1.90336 1.92408 1.86468 1.93935 1.90582 1.92441 1.90361 1.92438 1.86456 0.91185 3.04821 -1.19984 3.03744 -1.12676 0.92736 0.79401 2.91299 -1.31607 -0.98966 3.12639 1.06627 3.12922 0.96209 -1.09803 1.06404 -1.10310 3.11997 0.99128 3.13460 -1.10187 -3.13659 -0.99328 1.05344 -1.05058 1.09274 3.13946 -0.96747 -3.10777 1.14289 -3.11395 1.02894 -1.00359 1.08465 -1.05564 -3.08817 0.97922 3.12728 -1.10405 3.13898 -0.99614 1.05571 -1.06397 1.08410 3.13595 -0.96854 -3.10929 1.14021 -3.11770 1.02473 -1.00895 1.08223 -1.05853 -3.09221 1.16530 -0.92871 -2.95705 -0.98729 -3.08130 1.17354 -3.00897 1.18021 -0.84814 1.13022 -0.93185 -3.04525 -1.02496 -3.08703 1.08276 -3.05346 1.16766 -0.94574 0.96656 -1.13368 3.10583 3.10341 1.00317 -1.04050 -1.14142 3.04152 0.99785 0.96560 -1.13491 3.10473 3.10344 1.00293 -1.04061 -1.14038 3.04230 0.99876 2.92094 -1.23194 0.88556 -1.24893 0.88138 2.99889 0.79595 2.92626 -1.23942 -0.95687 1.14495 -3.09602 1.14462 -3.03675 -0.99453 -3.09652 -0.99470 1.04752 -0.00023 0.00004 0.00022 0.00007 0.00008 -0.00001 0.00003 0.00004 0.00002 0.00003 0.00005 0.00003 -0.00001 0.00002 0.00000 0.00008 0.00004 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00009 0.00000 0.00004 0.00000 0.00001 0.00003 0.00001 0.00003 0.00003 -0.00006 -0.00005 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00003 -0.00004 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00051 -0.00002 0.00046 0.00013 0.00012 -0.00037 -0.00001 0.00012 0.00006 -0.00003 0.00011 0.00009 0.00002 0.00000 0.00007 0.00017 0.00016 -0.00011 0.00007 0.00005 0.00000 0.00006 0.00006 0.00000 -0.00019 0.00002 0.00010 -0.00009 0.00002 0.00007 0.00002 0.00008 0.00055 -0.00019 -0.00021 -0.00034 0.00007 -0.00010 0.00009 -0.00010 0.00009 -0.00004 0.00025 -0.00007 0.00013 -0.00022 -0.00007 -0.00001 0.00003 0.00004 -0.00015 -0.00013 0.00017 0.00004 -0.00012 -0.00017 0.00004 -0.00021 0.00043 0.00005 0.00003 -0.00007 -0.00002 -0.00011 0.00010 0.00008 0.00006 0.00001 -0.00004 -0.00016 0.00006 0.00007 -0.00007 0.00001 -0.00011 0.00007 0.00007 0.00003 -0.00009 0.00031 0.00040 -0.00007 -0.00038 -0.00012 0.00022 0.00000 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0.00119 0.00112 -0.00036 0.00003 0.00027 0.00006 0.00009 0.00010 0.00013 0.00008 0.00001 0.00016 0.00011 0.00001 -0.00005 0.00004 -0.00006 0.00025 -0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00002 0.00004 0.00037 -0.00005 0.00004 0.00009 -0.00001 0.00004 0.00000 0.00003 -0.00011 -0.00047 -0.00050 -0.00010 0.00006 0.00006 -0.00009 -0.00009 0.00006 0.00000 -0.00009 0.00002 -0.00012 0.00009 0.00016 -0.00005 0.00003 0.00014 -0.00007 0.00011 -0.00026 0.00004 0.00010 0.00023 -0.00002 0.00003 -0.00047 0.00010 0.00010 0.00009 -0.00024 0.00002 0.00001 0.00000 0.00012 -0.00001 -0.00023 0.00008 0.00003 0.00000 -0.00001 -0.00014 -0.00030 0.00026 0.00006 0.00015 0.00028 -0.00024 -0.00007 -0.00001 0.00004 -0.00003 0.00004 -0.00001 -0.00006 0.00002 0.00005 -0.00004 0.00004 0.00002 -0.00005 0.00003 0.00000 -0.00005 -0.00068 -0.00068 -0.00087 -0.00268 -0.00245 -0.00254 -0.00166 -0.00143 -0.00151 -0.00022 -0.00028 -0.00015 -0.00019 -0.00025 -0.00012 -0.00017 -0.00023 -0.00010 -0.00001 0.00026 0.00035 0.00005 0.00032 0.00041 0.00003 0.00030 0.00039 0.00016 -0.00001 0.00008 0.00010 -0.00006 0.00002 0.00009 -0.00008 0.00000 0.00007 0.00036 0.00060 0.00008 0.00037 0.00062 0.00017 0.00046 0.00070 0.00021 0.00003 0.00017 0.00025 0.00008 0.00021 0.00004 -0.00014 0.00000 0.00040 0.00042 0.00006 0.00012 0.00013 -0.00023 0.00016 0.00017 -0.00019 0.00028 0.00040 0.00041 -0.00011 0.00000 0.00002 0.00001 0.00013 0.00014 -0.00014 -0.00019 -0.00010 0.00006 0.00002 0.00011 0.00008 0.00004 0.00013 -0.00017 -0.00024 -0.00017 -0.00004 -0.00011 -0.00004 0.00003 -0.00005 0.00002 -0.00084 -0.00066 -0.00063 -0.00078 -0.00060 -0.00057 -0.00049 -0.00031 -0.00027 0.00017 0.00024 0.00020 0.00020 0.00027 0.00023 0.00019 0.00026 0.00022 -0.00087 0.00001 0.00073 0.00019 0.00021 -0.00027 0.00011 0.00021 0.00007 0.00013 0.00022 0.00010 -0.00002 0.00004 0.00001 0.00042 0.00013 -0.00012 0.00006 0.00005 0.00003 0.00009 0.00004 0.00005 0.00018 -0.00002 0.00014 0.00000 0.00001 0.00011 0.00002 0.00011 0.00044 -0.00065 -0.00070 -0.00044 0.00012 -0.00003 0.00000 -0.00019 0.00015 -0.00004 0.00016 -0.00006 0.00001 -0.00014 0.00009 -0.00006 0.00005 0.00018 -0.00021 -0.00001 -0.00009 0.00007 -0.00002 0.00006 0.00002 -0.00018 -0.00004 0.00015 0.00013 0.00002 -0.00026 -0.00009 0.00011 0.00009 0.00018 0.00000 -0.00027 -0.00008 0.00009 0.00008 -0.00008 -0.00013 -0.00041 0.00034 0.00013 0.00017 0.00019 0.00007 0.00033 -0.00008 -0.00033 -0.00015 0.00026 -0.00001 -0.00018 0.00016 -0.00016 -0.00007 0.00024 0.00002 -0.00015 0.00017 -0.00020 -0.00009 -0.00163 -0.00157 -0.00156 -0.00492 -0.00463 -0.00475 -0.00307 -0.00279 -0.00290 0.00002 0.00012 0.00022 0.00019 0.00029 0.00040 0.00026 0.00036 0.00047 -0.00037 -0.00021 -0.00014 -0.00045 -0.00030 -0.00023 -0.00052 -0.00037 -0.00030 -0.00006 -0.00005 -0.00002 -0.00006 -0.00005 -0.00002 -0.00011 -0.00010 -0.00006 -0.00002 -0.00021 0.00003 -0.00007 -0.00026 -0.00003 -0.00017 -0.00037 -0.00013 0.00002 0.00000 0.00006 -0.00005 -0.00007 -0.00001 -0.00004 -0.00006 0.00000 0.00050 0.00049 0.00002 0.00023 0.00023 -0.00024 0.00020 0.00020 -0.00027 0.00054 0.00038 0.00086 0.00060 0.00044 0.00092 0.00053 0.00037 0.00085 -0.00063 -0.00098 -0.00078 -0.00058 -0.00093 -0.00073 -0.00046 -0.00081 -0.00061 -0.00071 -0.00108 -0.00090 -0.00064 -0.00102 -0.00084 -0.00054 -0.00091 -0.00073 -0.00072 -0.00049 -0.00107 -0.00069 -0.00046 -0.00104 -0.00026 -0.00003 -0.00061 0.00100 0.00129 0.00117 0.00125 0.00154 0.00142 0.00116 0.00145 0.00133 2.79922 1.87105 2.80272 1.93930 1.93805 2.93597 2.92288 2.92393 2.10065 2.92129 2.92370 2.10368 2.92224 2.09910 2.09226 2.91170 2.10042 2.09352 2.92356 2.09593 2.09967 2.92341 2.09626 2.09939 2.92612 2.10828 2.10610 2.92518 2.09753 2.09337 2.09756 2.09339 1.89049 1.98573 1.97490 1.94392 1.91898 1.93439 1.87264 1.94967 1.89181 1.89404 1.91905 1.93757 1.87291 1.95018 1.89347 1.88821 1.97772 1.92408 1.90571 1.90706 1.87807 1.86744 1.96893 1.92679 1.90402 1.91373 1.87578 1.87134 1.95198 1.91677 1.90243 1.92271 1.90689 1.86067 1.95074 1.91803 1.90158 1.92306 1.90670 1.86142 1.92418 1.89164 1.97054 1.93378 1.88493 1.85816 1.95364 1.83573 1.90139 1.96274 1.90757 1.90056 1.94004 1.90545 1.92456 1.90352 1.92392 1.86461 1.93958 1.90584 1.92426 1.90378 1.92419 1.86447 0.91022 3.04664 -1.20139 3.03252 -1.13140 0.92261 0.79093 2.91020 -1.31897 -0.98965 3.12650 1.06649 3.12941 0.96238 -1.09763 1.06430 -1.10273 3.12044 0.99092 3.13439 -1.10201 -3.13705 -0.99357 1.05321 -1.05110 1.09237 3.13916 -0.96753 -3.10782 1.14287 -3.11401 1.02889 -1.00361 1.08455 -1.05574 -3.08824 0.97921 3.12707 -1.10402 3.13891 -0.99641 1.05568 -1.06414 1.08373 3.13582 -0.96852 -3.10929 1.14027 -3.11775 1.02466 -1.00896 1.08219 -1.05858 -3.09221 1.16580 -0.92822 -2.95703 -0.98706 -3.08107 1.17330 -3.00877 1.18040 -0.84841 1.13077 -0.93147 -3.04439 -1.02435 -3.08659 1.08367 -3.05292 1.16803 -0.94489 0.96593 -1.13466 3.10505 3.10284 1.00224 -1.04123 -1.14188 3.04071 0.99724 0.96490 -1.13599 3.10383 3.10280 1.00191 -1.04145 -1.14091 3.04138 0.99802 2.92022 -1.23243 0.88449 -1.24962 0.88092 2.99784 0.79569 2.92623 -1.24003 -0.95587 1.14624 -3.09485 1.14587 -3.03521 -0.99311 -3.09535 -0.99325 1.04885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000029 0.005488 0.000839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.685918e-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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 10 31 9 29 30 4 5 7 13 6 8 14 9 15 16 10 17 18 11 19 20 12 21 22 10 23 24 12 25 26 27 28 1.4817 0.9901 1.4828 1.0261 1.0255 1.5538 1.5467 1.5472 1.1116 1.5458 1.547 1.1132 1.5464 1.1108 1.1072 1.5406 1.1114 1.1079 1.547 1.1091 1.1111 1.547 1.1093 1.1109 1.5483 1.1157 1.1144 1.5479 1.11 1.1077 1.11 1.1077 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-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 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 10 9 9 29 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 9 9 15 4 4 4 10 10 17 3 3 3 11 11 19 4 4 4 12 12 21 2 2 2 5 5 10 1 1 1 6 6 9 7 7 7 12 12 25 8 8 8 11 11 27 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 31 29 30 30 5 7 13 7 13 13 6 8 14 8 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 5 10 23 10 23 23 6 9 24 9 24 24 12 25 26 25 26 26 11 27 28 27 28 28 108.2921 113.8113 113.1941 111.4037 109.9425 110.8343 107.2945 111.7186 108.3837 108.5228 109.9444 111.0176 107.3092 111.7446 108.4828 108.1904 113.3118 110.2315 109.2016 109.2675 107.6107 106.9921 112.8123 110.393 109.0908 109.6587 107.4764 107.2111 111.8328 109.8216 109.0164 110.1679 109.2508 106.6033 111.7589 109.895 108.9681 110.1874 109.2408 106.6468 110.2519 108.3905 112.927 110.778 107.991 106.4546 111.9247 105.1756 108.9226 112.461 109.3147 108.9032 111.1414 109.1746 110.2793 109.0546 110.2416 106.8385 111.1163 109.1955 110.2607 109.0687 110.2591 106.8311 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 31 31 31 29 29 29 30 30 30 5 5 5 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 8 8 8 14 14 14 3 3 3 6 6 6 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 2 5 5 5 23 23 23 7 7 7 25 25 25 26 26 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 10 10 10 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 6 9 24 5 10 23 5 10 23 6 8 14 6 8 14 6 8 14 9 15 16 9 15 16 9 15 16 11 19 20 11 19 20 11 19 20 10 17 18 10 17 18 10 17 18 12 21 22 12 21 22 12 21 22 2 10 23 2 10 23 2 10 23 1 9 24 1 9 24 1 9 24 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 1 6 24 1 6 24 1 6 24 8 27 28 8 27 28 8 27 52.2449 174.6494 -68.7456 174.0323 -64.5589 53.1339 45.4932 166.9021 -75.4051 -56.7035 179.1288 61.0928 179.2912 55.1235 -62.9126 60.965 -63.2027 178.7612 56.7964 179.5994 -63.1323 -179.7136 -56.9106 60.3576 -60.1937 62.6092 179.8775 -55.432 -178.062 65.4826 -178.4161 58.9539 -57.5015 62.1461 -60.4839 -176.9393 56.1053 179.1802 -63.2572 179.8503 -57.0748 60.4878 -60.9608 62.1141 179.6767 -55.4932 -178.1493 65.3293 -178.6312 58.7126 -57.8088 62.0071 -60.6491 -177.1705 66.7668 -53.211 -169.4266 -56.5677 -176.5455 67.2389 -172.4013 67.6209 -48.5947 64.757 -53.391 -174.4799 -58.7257 -176.8737 62.0374 -174.9502 66.9018 -54.1871 55.38 -64.9552 177.9511 177.8124 57.4772 -59.6165 -65.3985 174.2663 57.1726 55.325 -65.0256 177.8881 177.8141 57.4635 -59.6227 -65.3387 174.3107 57.2245 167.3573 -70.5851 50.739 -71.5583 50.4993 171.8235 45.6047 167.6623 -71.0135 -54.8246 65.601 -177.3886 65.5816 -173.9928 -56.9824 -177.4174 -56.9919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13226 0.85954 0.93953 0.90756 1.35377 1.02467 1.09231 0.53221 0.23575 0.35241 1.15940 0.83097 0.84055 0.82199 1.09242 0.96033 1.00875 0.38769 0.19730 0.28477 1.17428 0.81409 0.72267 0.53442 0.86381 0.86650 0.90789 -0.01219 0.01883 0.10667 1.17428 0.81409 0.72272 0.53414 0.86280 0.87135 0.90228 -0.00792 0.02684 0.10314 1.17426 0.81410 0.72308 0.64861 0.86448 0.90293 0.91221 0.05404 0.20427 0.24617 1.17426 0.81410 0.72359 0.64381 0.86940 0.89540 0.91772 0.05408 0.20333 0.27239 1.17426 0.81416 0.72288 0.62648 0.87077 0.90872 0.89904 0.07612 0.19574 0.19062 1.17426 0.81416 0.72329 0.62659 0.87049 0.90811 0.89953 0.07481 0.19243 0.19018 1.17433 0.81407 0.72844 0.60389 0.92125 0.86722 0.81438 0.16431 0.08555 -0.02031 1.17440 0.81400 0.74055 0.58481 0.92741 0.88995 0.74512 0.12090 0.09477 0.04052 1.17425 0.81422 0.72408 0.60634 0.89310 0.87245 0.91173 0.13889 0.08612 0.19627 1.17425 0.81422 0.72421 0.60582 0.89232 0.87331 0.91157 0.13699 0.08647 0.19669 0.51914 0.24076 0.52026 0.25493 0.51938 0.28085 0.51561 0.25582 0.51981 0.28059 0.51463 0.25425 0.52028 0.28162 0.51901 0.27890 0.52043 0.28372 0.51869 0.27788 0.52470 0.24798 0.52805 0.27976 0.51917 0.28115 0.52054 0.27916 0.51919 0.28190 0.52051 0.27914 0.51201 0.23297 0.51038 0.22677 0.49952 0.16196 0.9048 -0.3198 -0.7847 1.2396 -71.2023 -66.8666 -79.2972 0.6110 -4.7319 -0.6545 1.2530 5.5888 -6.8418 0.6110 -4.7319 -0.6545 28.7889 -7.5366 2.6240 24.1808 4.6510 -18.1420 -4.4985 -0.9183 3.7293 -2.8528 -1851.4583 -647.1122 -357.1730 16.4141 -56.8505 -19.3166 -42.2849 -1.4004 -4.0740 -391.1328 -373.9938 -173.7152 -14.3610 6.0698 3.2937 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,7,8,5,6,3,4,9,10,2,1/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s2s5;s1s6s9;s7;s8s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.705520 0.000000 3.652862 3.087367 0.000000 3.082604 3.696815 1.553795 0.000000 3.000272 2.485412 1.546659 2.538853 0.000000 2.504726 3.075631 2.538189 1.545810 2.951375 0.000000 4.811445 4.482869 1.547168 2.553046 2.560642 3.915166 0.000000 4.493126 4.861463 2.555751 1.547039 3.917590 2.560227 2.976269 0.000000 2.407091 1.482752 2.583891 3.017764 1.546397 2.567764 3.952771 4.461896 0.000000 1.481744 2.458561 2.997030 2.570906 2.547052 1.540582 4.440751 3.942160 1.548340 0.000000 5.820584 5.489280 2.562695 2.993510 3.938844 4.421147 1.547050 2.552363 5.146334 5.357633 0.000000 5.483062 5.851130 2.996226 2.561392 4.422807 3.937459 2.552823 1.546955 5.376298 5.132083 1.547940 0.000000 4.324293 2.742022 1.111581 2.162592 2.170757 2.748892 2.173026 2.789109 2.817149 3.327121 2.808500 3.363040 0.000000 2.741867 4.366093 2.163943 1.113167 2.751317 2.172484 2.784133 2.169717 3.351461 2.811725 3.355959 2.801309 3.069103 0.000000 3.982384 2.704380 2.194121 3.509914 1.110771 3.965984 2.789808 4.740290 2.181459 3.505408 4.241972 5.047739 2.528229 3.766564 0.000000 2.684957 3.419527 2.178162 2.793493 1.107173 3.345653 2.799913 4.214649 2.157122 2.820286 4.224677 4.573243 3.086356 2.542210 1.782820 0.000000 2.753354 4.064358 3.511190 2.195936 3.964714 1.111426 4.739558 2.793556 3.523336 2.181907 5.049103 4.243833 3.767702 2.529193 5.020547 4.179894 0.000000 3.433420 2.768428 2.792488 2.176525 3.346870 1.107907 4.212959 2.799220 2.837825 2.150817 4.572454 4.224001 2.539546 3.087687 4.183637 4.017163 1.786457 0.000000 5.487246 4.599092 2.188045 3.515135 2.799078 4.719946 1.109089 3.984304 4.243356 5.051803 2.192390 3.515827 2.509556 3.795951 2.568751 3.148354 5.645963 4.889301 0.000000 4.631460 5.057306 2.179099 2.829648 2.775638 4.241663 1.111078 3.389328 4.225513 4.613720 2.182041 2.834247 3.089278 2.601840 3.091479 2.555086 4.948518 4.782497 1.780115 0.000000 4.630548 5.548932 3.517844 2.189011 4.721901 2.798213 3.984627 1.109271 5.073605 4.237245 3.515810 2.192693 3.799944 2.507409 5.646417 4.890625 2.571872 3.146939 5.035305 4.219378 0.000000 5.067786 4.684502 2.830840 2.178243 4.244242 2.777138 3.388153 1.110924 4.633732 4.215688 2.832979 2.181715 2.606534 3.086978 4.950422 4.784086 3.098851 2.556078 4.217725 4.071551 1.780641 0.000000 2.474183 2.175344 3.517387 3.954805 2.168365 3.487843 4.722165 5.460075 1.115666 2.149575 6.043829 6.307703 3.854422 4.062092 2.541830 2.390250 4.306715 3.857649 4.912776 4.819260 6.015295 5.715254 0.000000 2.123324 2.620049 3.977642 3.523108 3.501613 2.179693 5.475481 4.735244 2.181130 1.114426 6.328266 6.053093 4.102890 3.839916 4.334001 3.845284 2.526213 2.438916 6.039133 5.713222 4.913049 4.852507 2.544562 0.000000 6.323608 5.363753 2.841154 3.406214 4.269026 4.612517 2.180222 2.832058 5.326596 5.615127 1.109958 2.179442 2.632705 4.046128 4.459277 4.796906 5.296740 4.492434 2.504351 3.094641 3.842064 2.660318 6.302389 6.477708 0.000000 6.690472 6.469246 3.522326 3.997986 4.746805 5.476534 2.192781 3.514506 6.076320 6.355340 1.107707 2.193083 3.821939 4.176772 4.917830 4.899168 6.066540 5.675714 2.533942 2.505158 4.359726 3.844078 6.898263 7.361610 1.780825 0.000000 5.357692 6.352156 3.409227 2.840536 4.613339 4.266720 2.832964 2.180421 5.633382 5.312927 2.179638 1.109974 4.052167 2.624791 5.293700 4.492600 4.458771 4.795572 3.842602 2.662176 2.504898 3.094577 6.442048 6.295509 3.091381 2.500876 0.000000 6.471051 6.725366 4.000557 3.521183 5.478464 4.745956 3.515007 2.192467 6.374461 6.063504 2.193314 1.107717 4.184525 3.815036 6.065745 5.676571 4.920986 4.898955 4.359729 3.845378 2.534007 2.504891 7.345044 6.911566 2.500860 2.537458 1.780761 0.000000 3.994754 1.026135 4.049118 4.450133 3.407566 3.528195 5.486874 5.586764 2.116612 2.746940 6.448660 6.705108 3.683794 5.096247 3.639879 4.233207 4.355429 3.140660 5.625135 6.033309 6.154643 5.356674 2.493243 2.470904 6.290115 7.453616 7.206015 7.544796 0.000000 4.499121 1.025460 3.283660 4.247488 2.634711 3.913356 4.451671 5.343378 2.108983 3.374328 5.513693 6.133239 2.826862 4.922011 2.418193 3.635865 4.961351 3.571756 4.317430 5.097109 6.159809 5.116676 2.616169 3.626446 5.306978 6.408032 6.675569 6.998052 1.694857 0.000000 0.990113 4.450555 4.221922 3.304440 3.839512 2.624343 5.336646 4.504617 3.277900 2.024060 6.155593 5.569883 4.883502 2.875666 4.877674 3.507746 2.450577 3.611776 6.134020 5.120327 4.399911 5.133435 3.427292 2.432253 6.687667 7.025576 5.377684 6.475036 4.662479 5.316716 0.000000 1.5400597 0.6474312 0.5593667 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5884 LenP2D= 20490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.24D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.394691433550 -521.465555104076 -0.070863670526 -521.722226445582 -0.256671341506 -521.724103350623 -0.001876905041 -521.726847406157 -0.002744055534 -521.726929238508 -0.000081832350 -521.726940932735 -0.000011694227 -521.726921797044 0.000019135690 -521.726921830204 -0.000000033160 -521.726921974283 -0.000000144079 -521.726921987406 -0.000000013123 -521.726921988310 -0.000000000904 -521.726921988332 -0.000000000023 -521.726921988363 -0.000000000030 -521.726921988 14 5.196637137020e+02 -2.797279400737e+03 9.648688857369e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.55975804e-01 -1.25824222e-01 -3.08705441e-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 8 7 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 0.002742868 0.011627439 0.033748227 -0.000313820 -0.000912781 -0.013210430 0.000644506 0.002479751 0.006218869 0.001507729 -0.000635469 -0.007135395 -0.000629210 -0.006195451 -0.000935618 -0.002839517 0.008088647 -0.002215421 0.000416290 -0.000027482 -0.002742723 0.000611452 -0.000399944 0.003368611 -0.005516733 0.002182900 0.011892094 -0.002712006 -0.000624781 -0.020171264 -0.003475911 0.002343018 0.001617649 -0.003353992 -0.002337437 -0.001422521 0.001647384 -0.000168703 -0.007814861 -0.000027511 -0.000187109 0.008614841 0.001294290 0.007843068 -0.001679938 0.000517418 -0.003157115 0.005891411 0.002017628 -0.009234452 -0.000037234 -0.000153732 0.002679567 -0.006248495 0.001231033 0.008202227 0.000395053 0.001192698 -0.002069717 0.008097122 0.000981037 -0.008526360 -0.000443438 0.001515918 0.002189312 -0.007763266 0.007866035 -0.004279857 0.013389752 0.008294995 0.001966347 -0.013543252 -0.000434883 0.002676495 -0.007639464 -0.007031569 0.003171889 0.002630419 -0.000600236 -0.002652382 0.007600014 -0.006999290 -0.003207849 -0.002726730 0.007269826 -0.006585975 -0.008631286 -0.005474062 0.010509494 -0.001552375 -0.000188636 -0.014757288 0.002449650 0.033748227 0.006805069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -521.736855067258 -521.736894011764 -0.000038944506 -521.736893831908 0.000000179856 -521.736995369654 -0.000101537746 -521.736995561117 -0.000000191463 -521.736995617620 -0.000000056502 -521.736995677713 -0.000000060094 -521.736995677925 -0.000000000212 -521.736995677945 -0.000000000020 -521.736995677950 -0.000000000005 -521.736995678 10 5.189648307897e+02 -2.784872243718e+03 9.591459186560e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 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 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 -18.749173 -13.967955 -9.938338 -9.917833 -9.882660 -9.880482 -9.880036 -9.879706 -9.879247 -9.877933 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2S 15 H 1S 2S 16 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13236 0.85946 0.94384 0.92513 1.34830 1.03150 1.05413 0.54116 0.26317 0.35932 1.15932 0.83115 0.82808 0.80767 1.08522 0.99532 0.99195 0.37612 0.27079 0.29179 1.17432 0.81410 0.72190 0.54301 0.85830 0.86091 0.89994 -0.00618 0.02547 0.11459 1.17432 0.81410 0.72212 0.54155 0.85708 0.86495 0.89553 -0.00499 0.02918 0.10200 1.17428 0.81413 0.72177 0.65899 0.85766 0.89802 0.90867 0.05749 0.20140 0.24422 1.17428 0.81413 0.72206 0.65473 0.86210 0.89480 0.91030 0.05799 0.20444 0.24895 1.17430 0.81418 0.72135 0.64501 0.86195 0.90192 0.89137 0.07704 0.19247 0.18312 1.17430 0.81418 0.72169 0.64464 0.86202 0.90138 0.89164 0.07654 0.19041 0.18238 1.17439 0.81409 0.72843 0.60291 0.91384 0.85830 0.80428 0.15552 0.06389 -0.01102 1.17450 0.81398 0.74082 0.59477 0.91875 0.88481 0.71953 0.12877 0.09060 0.03404 1.17431 0.81424 0.72261 0.62638 0.88454 0.86234 0.90394 0.13824 0.08748 0.18838 1.17431 0.81424 0.72274 0.62594 0.88419 0.86287 0.90377 0.13745 0.08720 0.18869 0.51457 0.25952 0.51457 0.27654 0.51429 0.29241 0.51105 0.25491 0.51367 0.29068 0.50856 0.26010 0.51493 0.29306 0.51319 0.29318 0.51493 0.29442 0.51313 0.29320 0.51622 0.26126 0.51911 0.29476 0.51369 0.29461 0.51534 0.28945 0.51369 0.29491 0.51532 0.28934 0.50411 0.23339 0.50263 0.22546 0.49108 0.17536 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 O N 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 -0.458364 -0.637417 -0.006351 0.004172 -0.536634 -0.543800 -0.462712 -0.459190 -0.104643 -0.100564 -0.402456 -0.401415 0.225910 0.208899 0.193304 0.234041 0.195653 0.231342 0.192014 0.193623 0.190654 0.193676 0.222513 0.186131 0.191695 0.195206 0.191403 0.195340 0.262499 0.271913 0.333558 0.00000 1.94127800e-01 -8.60637759e-02 -3.92677739e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4934 -0.2188 -0.9981 1.1347 -73.4068 -67.3640 -78.1139 0.4782 -5.1569 -1.9512 -0.4452 5.5976 -5.1523 0.4782 -5.1569 -1.9512 20.4235 -6.9004 0.3192 20.3262 3.5753 -19.2844 -2.1147 0.0046 2.8300 -4.0460 -1891.6518 -646.6825 -370.7222 11.7906 -62.9580 -20.6207 -46.2380 -8.0138 -13.3003 -410.2140 -378.1733 -168.2741 -12.7444 5.0089 4.5410 0 -521.7369957 4.067E-9 6.626E-5 -0.3310228,4.1616514,-3.8306286,0.3555086,-3.8340257,-1.4506456 C01 [X(C10H19N1O1)] 0.1941278 -0.0860638 -0.3926777 @ -0.000009800 0.000120672 -0.000230512 -0.000070696 -0.000032797 -0.000265656 0.000018298 -0.000079429 0.000004449 0.000045251 0.000083668 -0.000008156 0.000000552 0.000065622 -0.000016011 -0.000088519 -0.000041739 -0.000094753 -0.000043091 0.000027399 -0.000005307 -0.000049395 -0.000036371 0.000009685 -0.000042646 0.000008556 0.000298811 0.000070012 -0.000123043 0.000263734 0.000022655 -0.000024280 -0.000029105 0.000021021 0.000022544 0.000028037 0.000003361 -0.000009125 -0.000027375 -0.000005220 0.000003454 0.000038165 0.000009554 0.000022784 -0.000010834 0.000004327 -0.000013697 -0.000005846 0.000017843 -0.000039153 0.000016966 0.000015100 0.000011458 0.000034387 -0.000002603 0.000020512 -0.000015634 0.000017930 -0.000008440 0.000013933 0.000001130 -0.000018318 0.000015057 0.000019504 0.000009706 -0.000017388 0.000017079 0.000006197 -0.000034150 0.000018986 -0.000018110 -0.000032474 -0.000007963 0.000009420 -0.000010933 -0.000022146 0.000010987 0.000020262 -0.000011295 -0.000012124 0.000011330 -0.000021850 -0.000010165 -0.000021365 0.000094696 -0.000002696 0.000017606 -0.000013260 0.000079758 0.000024154 -0.000008812 -0.000033247 0.000028924 150.11309999999997 AuxInfo=1/0/N:11,12,7,8,5,6,3,4,9,10,2,1/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s2s5;s1s6s9;s7;s8s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000141530 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,7,8,5,6,3,4,9,10,2,1/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s2s5;s1s6s9;s7;s8s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-384.inp" -scrdir="/scratch/" chk=000141530-Freq.chk nprocshared=4 mem=3GB #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 000141530 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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| 0.000325 0.000069 0.010967 0.003619 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.822971e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 785.0245115316 158 364 158 47 47 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 31 31 31 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,7,8,5,6,3,4,9,10,2,1/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s2s5;s1s6s9;s7;s8s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.705520 0.000000 3.652862 3.087367 0.000000 3.082605 3.696815 1.553795 0.000000 3.000272 2.485412 1.546659 2.538854 0.000000 2.504726 3.075631 2.538189 1.545810 2.951375 0.000000 4.811445 4.482869 1.547167 2.553045 2.560642 3.915165 0.000000 4.493127 4.861462 2.555751 1.547038 3.917591 2.560227 2.976268 0.000000 2.407091 1.482751 2.583891 3.017764 1.546397 2.567764 3.952771 4.461896 0.000000 1.481743 2.458561 2.997030 2.570906 2.547053 1.540581 4.440750 3.942160 1.548340 0.000000 5.820584 5.489279 2.562695 2.993509 3.938844 4.421147 1.547050 2.552362 5.146334 5.357633 0.000000 5.483062 5.851130 2.996226 2.561391 4.422807 3.937459 2.552823 1.546955 5.376298 5.132082 1.547940 0.000000 4.324293 2.742022 1.111580 2.162592 2.170757 2.748893 2.173025 2.789109 2.817149 3.327121 2.808499 3.363040 0.000000 2.741868 4.366093 2.163942 1.113167 2.751317 2.172484 2.784133 2.169717 3.351462 2.811725 3.355958 2.801309 3.069103 0.000000 3.982384 2.704380 2.194121 3.509914 1.110771 3.965984 2.789807 4.740289 2.181459 3.505408 4.241971 5.047739 2.528229 3.766564 0.000000 2.684958 3.419527 2.178163 2.793493 1.107173 3.345653 2.799912 4.214649 2.157123 2.820287 4.224676 4.573243 3.086356 2.542211 1.782820 0.000000 2.753354 4.064358 3.511190 2.195937 3.964715 1.111426 4.739558 2.793557 3.523336 2.181906 5.049103 4.243833 3.767703 2.529193 5.020547 4.179894 0.000000 3.433420 2.768428 2.792488 2.176524 3.346871 1.107906 4.212959 2.799220 2.837825 2.150816 4.572454 4.224001 2.539547 3.087687 4.183637 4.017164 1.786457 0.000000 5.487246 4.599092 2.188045 3.515135 2.799078 4.719946 1.109090 3.984304 4.243356 5.051803 2.192390 3.515827 2.509555 3.795951 2.568751 3.148354 5.645964 4.889302 0.000000 4.631461 5.057306 2.179100 2.829648 2.775639 4.241663 1.111077 3.389328 4.225514 4.613721 2.182041 2.834248 3.089278 2.601840 3.091479 2.555086 4.948519 4.782498 1.780114 0.000000 4.630549 5.548932 3.517844 2.189011 4.721901 2.798213 3.984627 1.109271 5.073606 4.237245 3.515810 2.192693 3.799944 2.507408 5.646417 4.890625 2.571872 3.146939 5.035306 4.219379 0.000000 5.067786 4.684502 2.830840 2.178242 4.244242 2.777138 3.388153 1.110924 4.633732 4.215688 2.832978 2.181715 2.606535 3.086978 4.950422 4.784086 3.098852 2.556078 4.217725 4.071551 1.780640 0.000000 2.474183 2.175344 3.517388 3.954805 2.168365 3.487843 4.722165 5.460075 1.115667 2.149576 6.043829 6.307703 3.854423 4.062093 2.541831 2.390251 4.306715 3.857650 4.912776 4.819261 6.015296 5.715255 0.000000 2.123323 2.620049 3.977642 3.523108 3.501613 2.179693 5.475481 4.735244 2.181129 1.114425 6.328266 6.053093 4.102890 3.839916 4.334000 3.845285 2.526213 2.438916 6.039133 5.713223 4.913050 4.852507 2.544562 0.000000 6.323608 5.363754 2.841155 3.406213 4.269027 4.612517 2.180222 2.832057 5.326596 5.615127 1.109958 2.179442 2.632705 4.046128 4.459276 4.796906 5.296741 4.492434 2.504352 3.094641 3.842064 2.660318 6.302389 6.477708 0.000000 6.690473 6.469246 3.522326 3.997986 4.746806 5.476535 2.192782 3.514506 6.076321 6.355340 1.107707 2.193083 3.821939 4.176772 4.917830 4.899168 6.066541 5.675714 2.533942 2.505158 4.359726 3.844079 6.898264 7.361610 1.780825 0.000000 5.357692 6.352155 3.409227 2.840535 4.613339 4.266719 2.832963 2.180421 5.633382 5.312926 2.179638 1.109974 4.052167 2.624790 5.293699 4.492600 4.458771 4.795571 3.842602 2.662176 2.504898 3.094577 6.442048 6.295509 3.091380 2.500876 0.000000 6.471051 6.725365 4.000556 3.521182 5.478464 4.745955 3.515007 2.192466 6.374461 6.063503 2.193314 1.107717 4.184524 3.815035 6.065745 5.676571 4.920986 4.898954 4.359730 3.845379 2.534006 2.504891 7.345044 6.911566 2.500860 2.537459 1.780761 0.000000 3.994754 1.026136 4.049118 4.450134 3.407567 3.528196 5.486874 5.586765 2.116612 2.746941 6.448660 6.705108 3.683794 5.096248 3.639879 4.233208 4.355430 3.140660 5.625136 6.033310 6.154644 5.356675 2.493243 2.470905 6.290115 7.453617 7.206015 7.544795 0.000000 4.499120 1.025459 3.283659 4.247488 2.634711 3.913355 4.451671 5.343377 2.108983 3.374328 5.513692 6.133238 2.826862 4.922010 2.418192 3.635865 4.961351 3.571756 4.317430 5.097108 6.159809 5.116675 2.616169 3.626446 5.306978 6.408032 6.675568 6.998051 1.694857 0.000000 0.990113 4.450554 4.221922 3.304440 3.839512 2.624343 5.336646 4.504617 3.277900 2.024059 6.155593 5.569883 4.883502 2.875667 4.877674 3.507747 2.450577 3.611775 6.134020 5.120328 4.399912 5.133435 3.427292 2.432252 6.687668 7.025576 5.377684 6.475036 4.662479 5.316715 0.000000 C10H19NO 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,7,8,5,6,3,4,9,10,2,1/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s2s5;s1s6s9;s7;s8s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5400598 0.6474312 0.5593667 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= 6105 NPrTT= 30199 LenC2= 5884 LenP2D= 20490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.24D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.425235921989 -521.488476190999 -0.063240269010 -521.730998950323 -0.242522759324 -521.732972631805 -0.001973681482 -521.736720311878 -0.003747680073 -521.736847632284 -0.000127320406 -521.736859857203 -0.000012224919 -521.736975973488 -0.000116116285 -521.736976164405 -0.000000190917 -521.736976331530 -0.000000167125 -521.736976374146 -0.000000042616 -521.736976375455 -0.000000001309 -521.736976375538 -0.000000000083 -521.736976375548 -0.000000000010 -521.736976376 14 5.189648967579e+02 -2.784872360417e+03 9.591459757519e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 402653184 MDV= 323661876 LenX= 323661876 LenY= 323636471 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= 12561 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914390. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.43D-15 1.04D-09 XBig12= 9.55D+01 3.12D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.43D-15 1.04D-09 XBig12= 6.98D+00 2.93D-01. 93 vectors produced by pass 2 Test12= 5.43D-15 1.04D-09 XBig12= 1.01D-02 7.36D-03. 93 vectors produced by pass 3 Test12= 5.43D-15 1.04D-09 XBig12= 1.16D-06 9.17D-05. 39 vectors produced by pass 4 Test12= 5.43D-15 1.04D-09 XBig12= 7.55D-11 1.01D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.04D-09 XBig12= 4.47D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 414 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.559 0.326 110.856 -1.717 -1.237 98.850 169.821 1.757 176.505 -1.196 3.653 178.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1426.400S 2017-07-14T19:36:05.000+02:00 -18.74917 -13.96795 -9.93834 -9.91783 -9.88266 -9.88048 -9.88003 -9.87971 -9.87925 -9.87793 -9.87720 -9.87656 -0.91583 -0.79935 -0.74792 -0.69560 -0.67499 -0.64201 -0.62694 -0.55810 -0.52886 -0.52220 -0.48358 -0.48125 -0.44052 -0.42715 -0.41651 -0.40032 -0.38794 -0.37661 -0.36735 -0.36421 -0.35038 -0.32297 -0.32044 -0.31058 -0.30958 -0.30052 -0.29175 -0.27701 -0.27149 -0.26570 -0.25540 -0.23928 -0.23478 -0.20739 -0.17135 0.04842 0.06902 0.09643 0.10528 0.11062 0.11312 0.12087 0.12453 0.12741 0.13951 0.14067 0.15268 0.15748 0.16408 0.16936 0.18307 0.18608 0.19116 0.20232 0.20452 0.20655 0.20893 0.21397 0.21946 0.22306 0.23419 0.23680 0.24332 0.24413 0.26025 0.26347 0.29057 0.29697 0.31771 0.32678 0.34277 0.34705 0.35068 0.37086 0.38001 0.38080 0.39590 0.41438 0.41975 0.42158 0.43880 0.44838 0.46287 0.46900 0.48749 0.49263 0.50404 0.51475 0.52226 0.53860 0.54946 0.55275 0.56327 0.63985 0.65240 0.68801 0.70626 0.76356 0.77450 0.80168 0.80899 0.83132 0.85725 0.86086 0.92242 0.93664 0.95442 0.97175 0.97418 0.99635 1.00915 1.02391 1.05284 1.06122 1.06554 1.08318 1.09814 1.11976 1.15099 1.17580 1.17659 1.18741 1.19937 1.20207 1.21346 1.22363 1.25145 1.37398 1.41422 1.43526 1.45975 1.51289 1.54462 1.74739 22.45290 22.56426 22.60166 22.61934 22.64801 22.68179 22.68906 22.71047 22.71675 22.72797 31.49265 41.52994 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 O N 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 -0.458357 -0.637397 -0.006311 0.004240 -0.536689 -0.543883 -0.462720 -0.459200 -0.104616 -0.100545 -0.402442 -0.401428 0.225901 0.208887 0.193311 0.234049 0.195669 0.231350 0.192005 0.193624 0.190649 0.193678 0.222502 0.186126 0.191698 0.195202 0.191411 0.195341 0.262487 0.271905 0.333556 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.124801 -0.103005 0.219590 0.213127 -0.109330 -0.116864 -0.077091 -0.074874 0.117885 0.085581 -0.015543 -0.014677 0.00000 -1.95430309e-01 -7.67941980e-02 3.93957429e-01 1.23558547e+02 3.25781591e-01 1.10855984e+02 -1.71723450e+00 -1.23731763e+00 9.88500693e+01 -17.6555 -6.1850 -0.0007 -0.0005 0.0005 14.2547 84.6041 93.9734 167.7269 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 84.3772 93.9059 167.7092 180.1092 209.4665 225.3129 273.3244 298.1242 303.1523 319.9955 329.4340 408.8778 414.5759 423.2885 451.1058 476.1029 523.9659 565.1485 634.4608 743.5974 753.0804 811.0090 822.2351 833.4702 847.8101 882.1153 908.3370 923.3681 951.9867 975.3155 986.9883 1025.1860 1051.6600 1054.8248 1064.6552 1070.4303 1098.3610 1111.3244 1127.9735 1140.1497 1151.1101 1153.1676 1200.6696 1219.8010 1225.1192 1251.9527 1262.1530 1268.7172 1281.6889 1296.4519 1311.9212 1326.1224 1328.3865 1336.0156 1338.2419 1341.5503 1352.4942 1358.4519 1361.8269 1386.8105 1394.9054 1444.8299 1452.8634 1458.3332 1460.2760 1463.4774 1469.7865 1635.7763 2899.6121 2921.5149 2933.9714 2946.7076 2951.0166 2957.7799 2960.3455 2962.2120 2962.9008 2964.9077 3009.0136 3011.4674 3022.3441 3026.6310 3032.5389 3036.9072 3441.0060 3567.1008 3568.0729 3.0701 3.5551 3.4750 2.1791 1.2371 2.6967 1.1231 1.9988 2.6644 2.0837 2.0985 2.5022 3.0628 3.2830 3.9567 2.2940 1.6968 3.0088 1.5736 2.3533 2.9676 1.5873 3.0468 1.8582 2.3624 1.8579 2.4516 1.7155 1.9114 2.0879 1.8941 2.5153 1.5415 1.3301 2.1135 1.5576 1.7542 2.2578 2.0518 2.0432 1.2536 1.3593 1.4332 1.2833 1.3425 1.2079 1.4116 1.3205 1.2339 1.2938 1.3500 1.4287 1.4377 1.3737 1.5367 1.5347 1.4563 1.6017 1.6035 1.5235 1.7310 1.0991 1.0914 1.0902 1.0935 1.0820 1.0967 1.0976 1.0817 1.0825 1.0800 1.0666 1.0608 1.0658 1.0715 1.0667 1.0666 1.0667 1.0984 1.0991 1.0971 1.0968 1.1008 1.0992 1.0451 1.0903 1.0722 0.0129 0.0185 0.0576 0.0416 0.0320 0.0807 0.0494 0.1047 0.1443 0.1257 0.1342 0.2465 0.3101 0.3466 0.4744 0.3064 0.2745 0.5662 0.3732 0.7667 0.9916 0.6151 1.2136 0.7605 1.0005 0.8518 1.1918 0.8618 1.0206 1.1702 1.0871 1.5576 1.0045 0.8719 1.4115 1.0516 1.2468 1.6429 1.5381 1.5649 0.9787 1.0650 1.2173 1.1250 1.1872 1.1154 1.3249 1.2523 1.1942 1.2812 1.3690 1.4804 1.4948 1.4446 1.6215 1.6274 1.5695 1.7415 1.7522 1.7263 1.9844 1.3518 1.3573 1.3660 1.3738 1.3654 1.3959 1.7305 5.3586 5.4438 5.4777 5.4566 5.4426 5.4938 5.5325 5.5149 5.5167 5.5247 5.8597 5.8726 5.9047 5.9196 5.9645 5.9728 7.2905 8.1742 8.0425 0.3398 0.3107 3.2424 0.8730 17.4809 13.6660 153.2660 8.3846 20.6188 0.6282 1.9050 1.0745 2.2708 7.0682 2.5380 0.5600 0.9865 28.4575 137.8430 0.1819 3.2126 2.1787 4.9194 2.0781 4.1420 8.1584 15.0749 6.3429 18.6539 8.5637 36.2694 5.3982 10.1018 0.5745 13.5293 3.4662 11.1241 0.0544 5.4157 15.6977 8.6296 14.9665 4.3688 5.4721 1.3532 0.1610 4.9458 0.4779 10.3596 3.1557 1.7930 8.1906 5.9538 2.5216 1.6234 2.0129 1.2062 1.0886 3.6726 2.3609 7.0321 8.5073 4.4411 9.0171 2.2903 26.1172 3.5310 60.9642 66.8353 99.5245 4.3960 22.4585 0.8712 112.6508 73.4070 37.7450 50.0994 18.6429 81.5408 8.8824 69.6772 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