Gaussian 09 GINC-KIMIK2073 CBGUSER 000271143 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:9,6,8,5,10,11,12,13,3,2,4,7,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.2/rA:32N2CCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s4;s5;s7;s7;s1s10;s1s11;s2;s3;s3;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7580.inp" -scrdir="/scratch/" chk=000271143.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271143 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 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 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 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 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 12 13 3 5 6 14 4 15 16 7 8 17 9 18 19 20 21 22 10 11 23 24 25 26 27 28 12 29 13 30 31 32 1.3586 1.3596 1.5432 1.5447 1.5346 1.1189 1.5424 1.1065 1.1076 1.5159 1.5336 1.1223 1.5265 1.1081 1.1065 1.0951 1.0957 1.0953 1.4033 1.4036 1.0956 1.0957 1.0966 1.0966 1.0964 1.0956 1.4032 1.0865 1.4022 1.0864 1.096 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 3 5 5 6 2 2 2 4 4 15 3 3 3 7 7 8 2 2 2 9 9 18 2 2 2 20 20 21 4 4 10 4 4 4 23 23 24 5 5 5 26 26 27 7 7 12 7 7 13 1 1 10 1 1 11 1 2 2 2 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 5 6 14 6 14 14 4 15 16 15 16 16 7 8 17 8 17 17 9 18 19 18 19 19 20 21 22 21 22 22 10 11 11 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 13 30 30 10 31 31 11 32 32 117.6163 110.6262 110.9747 108.6162 109.8909 108.302 108.3514 112.7917 109.7099 109.4905 109.3407 109.7899 105.4567 110.9231 111.0096 107.9001 110.2374 108.9505 107.7131 112.5489 109.3074 110.0051 109.2025 109.9991 105.5317 111.8175 111.2912 111.3457 107.3654 107.4784 107.3091 120.0813 121.5576 118.361 112.1042 111.1712 111.2026 107.3868 107.263 107.4783 111.5672 111.7212 111.1875 107.1856 107.4375 107.5084 119.0769 120.8499 120.0731 119.0806 120.6164 120.303 122.9262 115.9315 121.1423 122.9389 115.8666 121.1945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 5 5 5 6 6 6 14 14 14 3 3 3 6 6 6 14 14 14 3 3 3 5 5 5 14 14 14 2 2 2 15 15 15 16 16 16 3 3 8 8 17 17 3 3 3 7 7 7 17 17 17 2 2 2 18 18 18 19 19 19 4 4 11 11 4 4 10 10 7 7 29 29 7 7 30 30 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 12 12 13 13 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 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 11 11 11 11 12 12 12 12 13 13 13 13 10 31 11 32 4 15 16 4 15 16 4 15 16 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 7 8 17 7 8 17 7 8 17 10 11 10 11 10 11 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 29 12 29 13 30 13 30 1 31 1 31 1 32 1 32 -0.0178 179.9686 0.0054 -179.9885 -165.7171 72.1339 -43.1498 72.0322 -50.1169 -165.4006 -46.9762 -169.1253 75.591 72.4727 -166.0055 -50.5699 -164.6444 -43.1226 72.3131 -46.4587 75.0631 -169.5012 64.1655 -55.9042 -175.5832 -58.5119 -178.5816 61.7394 -176.6671 63.2633 -56.4157 67.1861 -169.8891 -52.0789 -170.4573 -47.5326 70.2776 -55.2133 67.7114 -174.4784 -115.3208 64.6009 121.3094 -58.7688 3.3116 -176.7667 -56.753 63.4569 -176.8264 66.5664 -173.2237 -53.507 -174.6767 -54.4668 65.2499 60.4258 -59.5385 -179.6535 -61.1557 178.88 58.7649 -176.5283 63.5074 -56.6077 179.9803 0.0875 0.0561 -179.8367 -179.9906 -0.0194 -0.0676 179.9037 -0.0135 -179.9992 179.8801 -0.1056 0.0379 -179.9686 -179.9334 0.0601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 192 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6470 LenP2D= 21932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.35D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00201 0.00272 0.00304 0.00343 0.00435 0.00490 0.01408 0.02046 0.02054 0.02062 0.02083 0.02104 0.02144 0.02207 0.03249 0.03482 0.03562 0.03951 0.04690 0.04748 0.04861 0.04999 0.05221 0.05330 0.05461 0.05478 0.05530 0.05575 0.05582 0.05693 0.08680 0.08784 0.12478 0.12649 0.14791 0.15681 0.15959 0.16000 0.16000 0.16000 0.16001 0.16006 0.16022 0.16038 0.16079 0.16139 0.16312 0.16508 0.17831 0.18013 0.18686 0.21980 0.22639 0.22843 0.23039 0.25024 0.25209 0.28110 0.28942 0.29068 0.29425 0.29870 0.30806 0.31500 0.31665 0.32575 0.32839 0.32983 0.33078 0.33439 0.34078 0.34115 0.34134 0.34137 0.34141 0.34165 0.34182 0.34194 0.34278 0.34418 0.35063 0.35234 0.36612 0.41283 0.43219 0.44990 0.46589 0.50557 0.52409 RFO step: Lambda=-1.86978252D-08. 1 2 3 0.00209660 0.00000197 0.00000000 0.00000117 0.00000003 0.00000003 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 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 2.58178 2.58612 2.93306 2.93901 2.92582 2.09918 2.94314 2.09897 2.09417 2.88824 2.93544 2.09349 2.92000 2.09564 2.09864 2.09360 2.08787 2.08989 2.67837 2.68380 2.09015 2.08956 2.08775 2.09128 2.08843 2.08932 2.67201 2.07193 2.66717 2.07090 2.07177 2.07182 2.03083 1.94278 1.94999 1.88759 1.91783 1.87618 1.88683 2.02185 1.89660 1.91101 1.88395 1.88867 1.85457 1.96359 1.92504 1.88987 1.92931 1.87818 1.87463 2.00565 1.88697 1.90192 1.89588 1.91413 1.85305 1.93411 1.95791 1.93204 1.88433 1.87980 1.87259 2.12015 2.12722 2.03568 1.93867 1.92635 1.94313 1.88217 1.88126 1.89018 1.93486 1.95708 1.93534 1.88114 1.88009 1.87212 2.09303 2.10077 2.08938 2.09007 2.10996 2.08316 2.15692 2.01937 2.10690 2.15985 2.01700 2.10634 0.00022 3.14093 -0.00013 3.14106 -3.06704 1.09270 -0.92600 1.06482 -1.05862 -3.07733 -1.00974 -3.13318 1.13130 1.13575 -3.02686 -1.02003 -2.97784 -0.85727 1.14956 -0.92843 1.19215 -3.08421 1.01731 -1.09020 3.10186 -1.14809 3.02758 0.93646 3.09232 0.98481 -1.10632 1.01991 -3.10027 -1.05359 -3.13311 -0.97010 1.07658 -1.13287 1.03013 3.07682 -2.16791 0.99205 1.95464 -1.16859 -0.08758 3.07237 -1.07947 1.00728 3.10700 1.10321 -3.09323 -0.99351 -3.13556 -1.04881 1.05090 0.95587 -1.14753 3.04342 -1.15985 3.01993 0.92769 3.10514 1.00174 -1.09050 -3.12328 0.01551 0.00087 3.13966 3.12328 -0.02053 -0.00079 3.13858 -0.00062 -3.14129 -3.13943 0.00308 0.00044 -3.14073 -3.13897 0.00305 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00006 0.00002 -0.00007 0.00001 -0.00002 0.00003 0.00003 -0.00003 -0.00005 0.00000 0.00002 0.00006 -0.00001 0.00003 -0.00004 -0.00003 0.00000 -0.00001 0.00000 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0.00000 -0.00008 0.00010 -0.00003 -0.00007 0.00004 -0.00003 0.00007 -0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00006 -0.00008 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00026 -0.00028 -0.00020 -0.00019 -0.00021 -0.00013 -0.00026 -0.00028 -0.00021 0.00005 0.00008 0.00008 0.00007 0.00009 0.00009 0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00009 0.00009 0.00008 -0.00121 -0.00134 -0.00138 -0.00114 -0.00127 -0.00131 -0.00123 -0.00136 -0.00140 -0.00237 -0.00198 -0.00235 -0.00197 -0.00220 -0.00182 -0.00066 -0.00059 -0.00058 -0.00049 -0.00042 -0.00041 -0.00063 -0.00056 -0.00055 -0.00056 -0.00059 -0.00057 -0.00058 -0.00062 -0.00059 -0.00057 -0.00060 -0.00058 0.00040 0.00045 0.00004 0.00009 -0.00036 -0.00038 0.00000 -0.00001 -0.00007 0.00001 -0.00012 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 2.58181 2.58614 2.93303 2.93902 2.92583 2.09919 2.94309 2.09897 2.09415 2.88818 2.93554 2.09350 2.92005 2.09562 2.09864 2.09360 2.08784 2.08986 2.67839 2.68378 2.09014 2.08955 2.08774 2.09128 2.08840 2.08930 2.67199 2.07193 2.66718 2.07090 2.07177 2.07183 2.03079 1.94277 1.95005 1.88764 1.91775 1.87616 1.88684 2.02190 1.89665 1.91097 1.88390 1.88871 1.85450 1.96387 1.92502 1.88987 1.92907 1.87818 1.87462 2.00570 1.88697 1.90191 1.89588 1.91409 1.85305 1.93406 1.95792 1.93203 1.88435 1.87983 1.87259 2.12007 2.12732 2.03565 1.93860 1.92639 1.94310 1.88224 1.88125 1.89019 1.93489 1.95704 1.93533 1.88118 1.88007 1.87212 2.09306 2.10077 2.08935 2.09008 2.11002 2.08308 2.15691 2.01935 2.10692 2.15988 2.01698 2.10633 0.00026 3.14090 -0.00012 3.14105 -3.06731 1.09243 -0.92621 1.06463 -1.05883 -3.07746 -1.01001 -3.13346 1.13109 1.13581 -3.02677 -1.01995 -2.97778 -0.85717 1.14965 -0.92841 1.19220 -3.08417 1.01731 -1.09021 3.10185 -1.14807 3.02760 0.93647 3.09241 0.98490 -1.10623 1.01870 -3.10162 -1.05497 -3.13424 -0.97137 1.07527 -1.13410 1.02877 3.07542 -2.17027 0.99006 1.95229 -1.17056 -0.08978 3.07055 -1.08012 1.00669 3.10642 1.10273 -3.09365 -0.99392 -3.13619 -1.04938 1.05035 0.95532 -1.14813 3.04285 -1.16043 3.01931 0.92710 3.10458 1.00113 -1.09107 -3.12287 0.01597 0.00092 3.13976 3.12292 -0.02091 -0.00079 3.13857 -0.00069 -3.14128 -3.13954 0.00305 0.00041 -3.14074 -3.13898 0.00305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.008534 0.002097 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.922339e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 12 13 3 5 6 14 4 15 16 7 8 17 9 18 19 20 21 22 10 11 23 24 25 26 27 28 12 29 13 30 31 32 1.3662 1.3685 1.5521 1.5553 1.5483 1.1108 1.5574 1.1107 1.1082 1.5284 1.5534 1.1078 1.5452 1.109 1.1106 1.1079 1.1049 1.1059 1.4173 1.4202 1.1061 1.1057 1.1048 1.1067 1.1051 1.1056 1.414 1.0964 1.4114 1.0959 1.0963 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 3 3 3 5 5 6 2 2 2 4 4 15 3 3 3 7 7 8 2 2 2 9 9 18 2 2 2 20 20 21 4 4 10 4 4 4 23 23 24 5 5 5 26 26 27 7 7 12 7 7 13 1 1 10 1 1 11 1 2 2 2 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 5 6 14 6 14 14 4 15 16 15 16 16 7 8 17 8 17 17 9 18 19 18 19 19 20 21 22 21 22 22 10 11 11 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 13 30 30 10 31 31 11 32 32 116.3579 111.3131 111.7265 108.1509 109.8837 107.4974 108.1076 115.8433 108.6671 109.4926 107.9425 108.2126 106.2592 112.5054 110.2969 108.2813 110.5414 107.6118 107.4087 114.9156 108.1157 108.9719 108.6261 109.6716 106.1717 110.8162 112.1797 110.698 107.964 107.7049 107.2916 121.4755 121.8809 116.6357 111.0776 110.372 111.3333 107.8403 107.7882 108.2996 110.8594 112.1322 110.887 107.7816 107.7212 107.2644 119.9217 120.3653 119.7128 119.752 120.8918 119.3561 123.5821 115.7013 120.7166 123.7505 115.5653 120.6841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 5 5 5 6 6 6 14 14 14 3 3 3 6 6 6 14 14 14 3 3 3 5 5 5 14 14 14 2 2 2 15 15 15 16 16 16 3 3 8 8 17 17 3 3 3 7 7 7 17 17 17 2 2 2 18 18 18 19 19 19 4 4 11 11 4 4 10 10 7 7 29 29 7 7 30 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 10 11 11 11 12 12 13 13 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 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 11 11 11 11 12 12 12 12 13 13 13 10 31 11 32 4 15 16 4 15 16 4 15 16 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 7 8 17 7 8 17 7 8 17 10 11 10 11 10 11 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 29 12 29 13 30 13 30 1 31 1 31 1 32 1 0.0125 179.9623 -0.0074 179.9693 -175.7287 62.6073 -53.0562 61.0095 -60.6545 -176.3179 -57.8541 -179.5181 64.8185 65.0738 -173.426 -58.4434 -170.6179 -49.1177 65.865 -53.1948 68.3054 -176.712 58.2877 -62.4639 177.7234 -65.7807 173.4677 53.655 177.177 56.4254 -63.3873 58.4365 -177.6326 -60.3661 -179.5138 -55.5829 61.6837 -64.9089 59.022 176.2886 -124.2119 56.8401 111.9929 -66.9552 -5.0181 176.0338 -61.8488 57.7129 178.0178 63.2094 -177.2289 -56.924 -179.6542 -60.0925 60.2124 54.7675 -65.7488 174.375 -66.4546 173.0291 53.1529 177.9116 57.3952 -62.4809 -178.9506 0.8888 0.0501 179.8895 178.951 -1.1762 -0.0453 179.8275 -0.0354 -179.9828 -179.8758 0.1768 0.0252 -179.9503 -179.8496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:9,6,8,5,10,11,12,13,3,2,4,7,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.2/rA:32N2CCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s4;s5;s7;s7;s1s10;s1s11;s2;s3;s3;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.252186 0.000000 5.103478 1.543214 0.000000 4.340810 2.569935 1.542382 0.000000 6.201852 1.544728 2.539136 3.912147 0.000000 6.196463 1.534637 2.536157 3.170879 2.520792 0.000000 2.824982 3.107661 2.519300 1.515911 4.370196 3.963662 0.000000 5.085034 3.914167 2.535183 1.533643 5.073144 4.447651 2.501688 0.000000 5.791613 2.554417 3.161658 4.427664 1.526544 3.876640 4.489011 5.492939 0.000000 2.426365 3.675844 3.566514 2.529792 5.025632 4.205195 1.403325 3.594812 5.232663 0.000000 2.426537 3.847217 3.142461 2.548543 4.760885 5.015776 1.403571 3.074126 4.427844 2.410522 0.000000 1.358612 4.728319 4.729757 3.812650 5.894650 5.385223 2.419132 4.744676 5.814933 1.403192 2.751999 0.000000 1.359649 4.857454 4.429353 3.823817 5.678191 6.016914 2.418530 4.376532 5.129315 2.751724 1.402194 2.325303 0.000000 4.351708 1.118919 2.176219 2.707078 2.173408 2.165260 2.667582 4.191786 2.685232 2.953197 3.376401 3.815682 4.140018 0.000000 6.155942 2.181164 1.106452 2.175674 2.881892 2.702565 3.466103 2.677012 3.732479 4.503060 4.098683 5.743401 5.442611 3.089957 0.000000 4.984382 2.179184 1.107588 2.182309 2.648429 3.478673 2.729947 2.844515 2.727491 3.961849 2.816900 4.910622 4.076899 2.610794 1.761874 0.000000 4.815472 2.733677 2.168527 1.122278 4.226663 2.757231 2.159277 2.158450 5.022278 2.589109 3.453978 3.989333 4.577028 2.887560 2.560746 3.091991 0.000000 6.763868 2.178496 3.483712 4.735005 1.108058 2.625583 5.127598 5.998858 2.161209 5.550192 5.617092 6.356126 6.412155 2.601565 3.782498 3.726105 4.857896 0.000000 7.048489 2.186343 2.710185 4.219549 1.106530 2.869125 4.962968 5.137310 2.170289 5.774341 5.342193 6.754001 6.401148 3.091241 2.621817 2.794033 4.542223 1.763188 0.000000 7.140167 2.191709 2.837855 3.654922 2.772716 1.095116 4.717027 4.671237 4.256597 5.126713 5.719740 6.370513 6.839498 3.095058 2.557899 3.759150 3.259781 2.888294 2.686747 0.000000 5.926043 2.185597 2.764785 2.829368 3.487025 1.095709 3.639548 4.059444 4.712467 3.690841 4.886592 4.958251 5.871157 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|32 H 1S|2S 1.15976 0.83036 0.89198 0.72907 1.01055 0.98930 0.92558 0.28037 0.28492 -0.10384 1.17433 0.81411 0.72374 0.54777 0.88465 0.87617 0.85421 0.05211 0.05240 -0.00901 1.17430 0.81413 0.72394 0.64811 0.86861 0.89632 0.89425 0.12321 0.14569 0.16283 1.17428 0.81402 0.72095 0.61070 0.86424 0.86518 0.90701 0.04786 0.04179 0.14667 1.17430 0.81422 0.72455 0.62560 0.87991 0.88627 0.89303 0.14991 0.11788 0.13378 1.17423 0.81427 0.72583 0.69473 0.91641 0.91213 0.89207 0.22729 0.22084 0.17478 1.17443 0.81392 0.76317 0.36311 0.83692 0.82255 0.92059 -0.00210 0.01798 -0.24015 1.17422 0.81426 0.72556 0.70135 0.92835 0.89137 0.90199 0.24373 0.17828 0.18725 1.17422 0.81434 0.72631 0.67570 0.91871 0.90088 0.90135 0.21977 0.18718 0.18692 1.17435 0.81400 0.75271 0.54302 0.85520 0.84726 0.93333 0.11748 0.17373 0.17365 1.17432 0.81399 0.75114 0.53564 0.86099 0.84640 0.93497 0.14608 0.11986 0.15994 1.17442 0.81416 0.76810 0.49009 0.85561 0.82749 0.90360 0.19609 0.19163 0.12017 1.17442 0.81414 0.76633 0.50602 0.83668 0.84168 0.90978 0.18557 0.20161 0.12497 0.51303 0.27776 0.51441 0.28437 0.51645 0.27939 0.51315 0.28476 0.51487 0.28558 0.51513 0.28936 0.51515 0.27030 0.51750 0.27463 0.51542 0.26298 0.51576 0.27205 0.51483 0.26215 0.51392 0.25476 0.51405 0.26655 0.51668 0.27397 0.51503 0.26692 0.51848 0.24204 0.51854 0.24791 0.51712 0.24493 0.51711 0.24557 -2.4927 2.0119 0.1201 3.2056 -90.4862 -84.1992 -75.2964 4.6500 1.8813 0.1201 -7.1589 -0.8720 8.0309 4.6500 1.8813 0.1201 -1.4290 10.2727 8.0035 -1.5766 18.2921 11.6206 26.9567 -5.9508 5.4973 1.3672 -2459.7086 -993.0367 -636.5599 101.0970 126.5735 54.9419 -20.8174 92.8384 -17.5368 -587.0957 -468.3272 -270.4051 -16.0760 31.2660 -3.7053 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 0 158.13509999999997 AuxInfo=1/0/N:9,6,8,5,10,11,12,13,3,2,4,7,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.2/rA:32N2CCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s4;s5;s7;s7;s1s10;s1s11;s2;s3;s3;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.308405 0.000000 5.217262 1.552111 0.000000 4.406334 2.634796 1.557442 0.000000 6.502006 1.555255 2.565661 3.991709 0.000000 5.926865 1.548279 2.566195 3.153169 2.540461 0.000000 2.878070 3.134832 2.565908 1.528390 4.532979 3.768461 0.000000 5.150368 3.978628 2.552843 1.553368 5.113557 4.545096 2.532792 0.000000 6.513286 2.613672 3.165680 4.580061 1.545197 3.946919 4.886821 5.492344 0.000000 2.450087 3.894906 3.700405 2.570398 5.385603 4.085109 1.417334 3.579060 5.915363 0.000000 2.451763 3.703735 3.144812 2.577950 4.802600 4.721299 1.420208 3.188918 4.699442 2.414677 0.000000 1.366220 4.907974 4.867058 3.863370 6.284819 5.196143 2.451011 4.750449 6.617644 1.413967 2.759697 0.000000 1.368516 4.760646 4.472140 3.864995 5.809743 5.688797 2.449184 4.471959 5.598731 2.756341 1.411406 2.323703 0.000000 4.429807 1.110840 2.171918 2.854070 2.166023 2.168001 2.764599 4.286948 2.785679 3.381701 3.127928 4.149862 3.951063 0.000000 6.266421 2.178610 1.110727 2.173747 2.814051 2.801195 3.502544 2.728549 3.565733 4.573124 4.163313 5.834202 5.527961 3.085778 0.000000 5.203442 2.187469 1.108186 2.175446 2.749036 3.519102 2.834690 2.760153 2.758790 4.159757 2.889492 5.140105 4.216249 2.531945 1.775119 0.000000 4.855812 2.875587 2.176087 1.107829 4.319597 2.802441 2.141931 2.161007 5.206862 2.609982 3.455610 4.020286 4.590431 3.206522 2.493632 3.081073 0.000000 6.887826 2.172829 3.507430 4.796578 1.108967 2.666581 5.189732 6.051715 2.170723 5.828198 5.499353 6.626065 6.347529 2.529584 3.775312 3.790351 4.975238 0.000000 7.373513 2.185218 2.785115 4.275108 1.110552 2.817815 5.125915 5.199239 2.185471 6.036317 5.512069 7.074952 6.647793 3.083963 2.575069 3.044824 4.509180 1.774586 0.000000 6.857560 2.200847 2.813287 3.488905 2.841545 1.107885 4.448496 4.638566 4.325239 4.864404 5.455323 6.089501 6.551006 3.098831 2.592064 3.809414 3.026264 3.056622 2.667652 0.000000 5.396360 2.215723 2.865825 2.862557 3.518617 1.104852 3.317098 4.282726 4.796823 3.324278 4.481408 4.477251 5.358303 2.511122 3.218032 3.885303 2.244938 3.680315 3.852611 1.789734 0.000000 6.350651 2.197867 3.528304 4.175374 2.739981 1.105923 4.568369 5.616903 4.155300 4.713347 5.416845 5.642380 6.218254 2.534754 3.800092 4.361032 3.832631 2.394861 3.126625 1.787652 1.780487 0.000000 5.137073 4.299131 2.825495 2.207285 5.242512 5.170330 2.822993 1.106061 5.303232 4.059061 2.954458 5.030791 4.222298 4.507343 3.103605 2.575700 3.094301 6.251055 5.379583 5.330876 5.043917 6.198775 0.000000 6.219020 4.238753 2.780976 2.198064 5.211656 4.655410 3.494296 1.105745 5.705329 4.486060 4.211328 5.745168 5.538444 4.792654 2.491844 3.090378 2.500192 6.174337 5.059547 4.482371 4.507097 5.758730 1.787575 0.000000 5.051120 4.825332 3.524932 2.209561 6.084531 5.217059 2.776276 1.104791 6.500037 3.481207 3.500993 4.560081 4.571893 5.013493 3.744660 3.785991 2.514904 6.963111 6.216816 5.350441 4.744731 6.268932 1.786212 1.791753 0.000000 5.812363 2.847308 3.513915 4.698761 2.197752 4.219823 4.647823 5.709336 1.106660 5.573291 4.261871 6.061363 4.930205 2.565074 4.182750 3.056510 5.378981 2.562305 3.110435 4.834638 4.923497 4.336710 5.470478 6.117614 6.625498 0.000000 6.524679 2.949367 2.921081 4.307949 2.212623 4.389264 4.730347 4.935984 1.105148 5.937335 4.434907 6.694455 5.458117 3.220131 3.235345 2.210694 5.080566 3.106567 2.538101 4.653605 5.148131 4.829770 4.589998 5.109902 5.979886 1.786910 0.000000 7.526408 3.562073 4.180375 5.645334 2.197318 4.725128 5.991480 6.508568 1.105620 6.996877 5.769863 7.667580 6.609680 3.778221 4.420248 3.776249 6.230510 2.475865 2.552131 4.994455 5.669280 4.773863 6.290899 6.634547 7.542454 1.786603 1.780172 0.000000 3.425045 4.092013 3.974555 2.792641 5.637530 3.869566 2.186797 3.811860 6.413436 1.096417 3.422221 2.176752 3.851776 3.771865 4.668256 4.664610 2.370857 6.006488 6.174490 4.541252 2.908318 4.489466 4.532829 4.539938 3.623830 6.191399 6.493681 7.470846 0.000000 3.423334 3.761269 2.996510 2.812968 4.592277 5.010781 2.194554 3.135580 4.226430 3.424559 1.095874 3.854234 2.170144 3.354337 3.923662 2.375871 3.862910 5.419207 5.219541 5.627603 4.977767 5.746758 2.575399 4.047635 3.667115 3.880924 3.752706 5.250384 4.355898 0.000000 2.089894 5.709563 5.793816 4.754780 7.100551 5.773769 3.449706 5.647753 7.531744 2.187437 3.855681 1.096332 3.301696 4.950141 6.718318 6.160068 4.720943 7.329727 7.894369 6.672404 4.949229 6.106408 6.020657 6.598661 5.346946 6.954738 7.688568 8.557609 2.517427 4.949647 0.000000 2.090407 5.483420 5.193441 4.759123 6.335156 6.556998 3.448699 5.225391 5.865810 3.852318 2.184807 3.300305 1.096362 4.651012 6.238649 4.738172 5.578782 6.875356 7.199722 7.418313 6.330759 7.041453 4.778417 6.275360 5.366364 5.105643 5.671594 6.793243 4.947251 2.508154 4.172062 0.000000 1.0615261 0.4697018 0.4366846 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= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6442 LenP2D= 21779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.42D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 167 167 167 167 167 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -522.388749639139 -522.484938117411 -0.096188478272 -522.678879668065 -0.193941550654 -522.678431292605 0.000448375460 -522.687592001874 -0.009160709270 -522.688802142251 -0.001210140377 -522.688841137492 -0.000038995240 -522.688844704413 -0.000003566922 -522.688750040681 0.000094663732 -522.688750078201 -0.000000037520 -522.688750292885 -0.000000214684 -522.688750395588 -0.000000102704 -522.688750401751 -0.000000006162 -522.688750402106 -0.000000000355 -522.688750402166 -0.000000000060 -522.688750402174 -0.000000000008 -522.688750402 16 5.202839864355e+02 -2.814557198581e+03 9.704687650427e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.80687332e-01 7.91556422e-01 4.72373968e-02 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 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 0.008741617 -0.008163059 0.000010596 -0.003577818 -0.002058044 0.000852963 -0.001924758 -0.002433897 -0.000801865 -0.001577400 0.005866949 0.003761641 -0.000734055 -0.002204617 0.004507710 0.003899174 -0.000011410 0.002479213 -0.007760008 0.009065622 0.007326775 0.002174284 0.005800042 -0.000087851 -0.002165954 -0.003643623 -0.003374774 0.003844179 -0.002802792 0.002584036 0.000866463 -0.002151450 -0.004367973 0.004335891 -0.003079694 0.003138126 0.001842071 -0.002712373 -0.003438180 -0.004555267 0.002656764 -0.001877417 -0.001777750 0.001755676 0.001772228 0.002549697 0.000812514 -0.000399887 0.002156262 -0.003759025 -0.008104672 0.000430967 -0.000596962 0.000845186 -0.000457692 0.002705570 -0.000847180 -0.006238667 0.004006454 -0.002823660 0.004053447 0.004033447 0.004023716 -0.001492295 -0.004870248 0.004558717 -0.000534715 -0.002745200 -0.006141855 -0.005221114 0.004130611 0.000864649 0.005278902 0.002235805 0.001065685 0.004063346 -0.003492670 0.003208831 0.002062860 0.001996190 -0.005103889 -0.004890569 -0.003667931 -0.003077167 -0.001493350 0.002991489 0.005186249 -0.002276399 0.000732129 -0.005680971 0.000273111 -0.000285233 0.000144425 0.000105540 -0.000111033 -0.000203404 0.009065622 0.003635955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -522.692764063039 -522.692823501793 -0.000059438754 -522.692823514733 -0.000000012940 -522.692830487313 -0.000006972580 -522.692830813400 -0.000000326087 -522.692830793024 0.000000020376 -522.692830952271 -0.000000159247 -522.692830961193 -0.000000008921 -522.692830961319 -0.000000000126 -522.692830961415 -0.000000000095 -522.692830961423 -0.000000000009 -522.692830961 11 5.198392542145e+02 -2.794412337536e+03 9.606729685695e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 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 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 -13.994178 -9.933536 -9.933298 -9.929104 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S 1.15981 0.83031 0.89498 0.74306 1.02667 0.97171 0.91037 0.27068 0.25138 -0.05309 1.17435 0.81412 0.72347 0.55838 0.88041 0.87809 0.84699 0.05121 0.07932 -0.01552 1.17433 0.81415 0.72332 0.65232 0.86426 0.88807 0.89626 0.12642 0.12950 0.16560 1.17431 0.81403 0.72011 0.62443 0.85576 0.86202 0.90720 0.05240 0.06137 0.14103 1.17432 0.81422 0.72431 0.62756 0.87426 0.89543 0.87633 0.14282 0.14151 0.10145 1.17426 0.81429 0.72391 0.70752 0.91414 0.90991 0.87767 0.23722 0.22330 0.15972 1.17447 0.81395 0.76231 0.38826 0.84561 0.82201 0.89205 -0.02864 -0.00312 -0.18972 1.17427 0.81428 0.72466 0.70885 0.92337 0.88727 0.88899 0.23369 0.18326 0.18227 1.17426 0.81437 0.72442 0.68792 0.91700 0.90243 0.88231 0.23190 0.20951 0.16562 1.17438 0.81403 0.75182 0.55676 0.86134 0.84971 0.90800 0.09803 0.19948 0.16709 1.17436 0.81401 0.75021 0.55171 0.86922 0.84259 0.91214 0.13636 0.11168 0.18118 1.17444 0.81416 0.76843 0.49436 0.87040 0.81542 0.89130 0.19354 0.18014 0.13252 1.17444 0.81415 0.76704 0.50558 0.84175 0.85272 0.88404 0.17644 0.20486 0.12992 0.51544 0.27514 0.51265 0.29291 0.51606 0.28421 0.51823 0.26628 0.51443 0.28897 0.51308 0.29782 0.51004 0.28405 0.51366 0.26908 0.51108 0.27382 0.51114 0.27607 0.51074 0.27195 0.51059 0.26118 0.51011 0.27633 0.51303 0.27334 0.51078 0.27314 0.51423 0.25639 0.51456 0.25766 0.51670 0.24599 0.51674 0.24702 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 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 -0.005878 0.009167 -0.434216 -0.212658 -0.372224 -0.741945 0.522813 -0.720922 -0.709732 -0.380649 -0.343461 -0.334712 -0.350939 0.209417 0.194441 0.199732 0.215489 0.196599 0.189093 0.205909 0.217264 0.215108 0.212792 0.217314 0.228230 0.213555 0.213631 0.216075 0.229383 0.227779 0.237306 0.236241 0.00000 -1.04260397e+00 7.50192547e-01 -4.55438493e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6500 1.9068 -0.1158 3.2668 -91.3180 -82.8742 -76.3983 4.9173 1.4054 2.1499 -7.7879 0.6560 7.1319 4.9173 1.4054 2.1499 -13.3885 3.4826 2.5280 -2.4025 18.7784 8.1710 24.9129 -5.3374 -0.3792 6.5890 -2715.7335 -907.8824 -671.2950 68.5870 25.4017 0.8374 -3.4162 8.4031 -5.9150 -606.9496 -505.9587 -260.9470 3.2031 -13.8909 -15.0929 0 -522.692831 7.167E-9 9.835E-6 -5.790085,0.4877172,5.3023678,3.655862,1.044866,1.5983884 C01 [X(C12H19N1)] -1.042604 0.7501925 -0.0455438 @ 0.000002944 -0.000004003 0.000000447 0.000017466 0.000017867 0.000000856 -0.000000091 0.000010688 0.000020426 0.000010523 -0.000049436 0.000021640 -0.000001062 -0.000002086 0.000012796 -0.000006298 -0.000015195 0.000013923 -0.000010633 0.000006946 -0.000029080 -0.000001334 0.000012866 -0.000021746 -0.000004114 -0.000007992 -0.000014988 -0.000001579 0.000018899 0.000003960 -0.000012573 0.000013342 0.000013517 0.000009553 0.000003059 0.000007344 -0.000000625 -0.000005279 -0.000006450 -0.000006479 -0.000008337 0.000000241 -0.000000185 0.000001901 -0.000004107 -0.000006880 0.000012162 -0.000000473 -0.000005814 0.000002001 -0.000001025 -0.000006291 0.000006663 -0.000005663 -0.000002680 -0.000000685 -0.000005021 0.000003065 -0.000002029 -0.000005837 -0.000005163 -0.000003144 0.000000629 0.000007150 0.000005591 -0.000007243 0.000005364 0.000002929 0.000008910 0.000008077 0.000004887 0.000000232 0.000001153 0.000004457 0.000002407 -0.000005713 -0.000000911 -0.000007031 -0.000001731 -0.000005255 0.000005253 0.000005689 -0.000001670 -0.000006472 -0.000001558 -0.000009397 0.000002270 0.000001463 -0.000002218 -0.000000065 0.000002607 -0.000006366 -0.000001747 0.000005748 -0.000000253 0.000002099 158.13509999999997 AuxInfo=1/0/N:9,6,8,5,10,11,12,13,3,2,4,7,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.2/rA:32N2CCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s4;s5;s7;s7;s1s10;s1s11;s2;s3;s3;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000271143 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:9,6,8,5,10,11,12,13,3,2,4,7,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.2/rA:32N2CCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s4;s5;s7;s7;s1s10;s1s11;s2;s3;s3;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5155.inp" -scrdir="/scratch/" chk=000271143-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 000271143 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 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 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 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 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| 0.000259 0.000076 0.081360 0.030615 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.911237e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 791.2072735569 168 388 168 49 49 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 32 32 32 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 0 158.13509999999997 AuxInfo=1/0/N:9,6,8,5,10,11,12,13,3,2,4,7,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.2/rA:32N2CCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s4;s5;s7;s7;s1s10;s1s11;s2;s3;s3;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.308405 0.000000 5.217263 1.552110 0.000000 4.406334 2.634795 1.557442 0.000000 6.502006 1.555255 2.565661 3.991709 0.000000 5.926865 1.548279 2.566194 3.153169 2.540460 0.000000 2.878071 3.134831 2.565908 1.528390 4.532978 3.768460 0.000000 5.150369 3.978628 2.552843 1.553368 5.113557 4.545096 2.532792 0.000000 6.513287 2.613672 3.165681 4.580061 1.545198 3.946919 4.886821 5.492344 0.000000 2.450087 3.894906 3.700405 2.570399 5.385604 4.085109 1.417334 3.579061 5.915363 0.000000 2.451763 3.703735 3.144813 2.577951 4.802601 4.721299 1.420208 3.188919 4.699443 2.414677 0.000000 1.366220 4.907974 4.867058 3.863370 6.284819 5.196143 2.451011 4.750449 6.617644 1.413966 2.759696 0.000000 1.368517 4.760645 4.472140 3.864995 5.809743 5.688797 2.449184 4.471959 5.598731 2.756341 1.411406 2.323702 0.000000 4.429808 1.110840 2.171918 2.854070 2.166023 2.168001 2.764599 4.286949 2.785679 3.381702 3.127928 4.149862 3.951063 0.000000 6.266422 2.178610 1.110727 2.173746 2.814050 2.801194 3.502543 2.728549 3.565733 4.573124 4.163314 5.834201 5.527961 3.085777 0.000000 5.203443 2.187469 1.108186 2.175446 2.749036 3.519102 2.834689 2.760152 2.758791 4.159757 2.889492 5.140104 4.216249 2.531945 1.775119 0.000000 4.855813 2.875586 2.176087 1.107829 4.319596 2.802440 2.141932 2.161008 5.206862 2.609982 3.455610 4.020286 4.590431 3.206522 2.493632 3.081073 0.000000 6.887826 2.172829 3.507430 4.796578 1.108967 2.666581 5.189731 6.051716 2.170723 5.828198 5.499353 6.626064 6.347528 2.529583 3.775312 3.790351 4.975238 0.000000 7.373514 2.185219 2.785115 4.275107 1.110552 2.817815 5.125915 5.199239 2.185471 6.036318 5.512069 7.074952 6.647792 3.083963 2.575069 3.044825 4.509179 1.774587 0.000000 6.857561 2.200847 2.813288 3.488905 2.841544 1.107885 4.448497 4.638566 4.325239 4.864405 5.455324 6.089501 6.551006 3.098831 2.592064 3.809414 3.026264 3.056622 2.667652 0.000000 5.396360 2.215723 2.865825 2.862556 3.518617 1.104852 3.317098 4.282726 4.796823 3.324279 4.481408 4.477251 5.358303 2.511122 3.218031 3.885303 2.244937 3.680315 3.852610 1.789734 0.000000 6.350652 2.197867 3.528304 4.175373 2.739980 1.105924 4.568369 5.616903 4.155300 4.713348 5.416845 5.642380 6.218254 2.534754 3.800092 4.361032 3.832630 2.394861 3.126625 1.787651 1.780487 0.000000 5.137074 4.299131 2.825495 2.207285 5.242512 5.170330 2.822993 1.106061 5.303233 4.059061 2.954458 5.030790 4.222298 4.507343 3.103605 2.575699 3.094301 6.251056 5.379583 5.330876 5.043917 6.198775 0.000000 6.219021 4.238752 2.780975 2.198064 5.211656 4.655409 3.494296 1.105745 5.705329 4.486060 4.211329 5.745167 5.538444 4.792654 2.491844 3.090377 2.500192 6.174337 5.059547 4.482371 4.507096 5.758729 1.787575 0.000000 5.051120 4.825331 3.524932 2.209561 6.084531 5.217059 2.776276 1.104791 6.500037 3.481207 3.500993 4.560080 4.571893 5.013493 3.744660 3.785991 2.514904 6.963111 6.216816 5.350441 4.744731 6.268931 1.786212 1.791753 0.000000 5.812364 2.847308 3.513915 4.698761 2.197752 4.219823 4.647823 5.709336 1.106660 5.573291 4.261872 6.061363 4.930205 2.565073 4.182750 3.056510 5.378980 2.562304 3.110435 4.834638 4.923496 4.336710 5.470479 6.117614 6.625498 0.000000 6.524680 2.949367 2.921081 4.307949 2.212624 4.389264 4.730347 4.935984 1.105149 5.937336 4.434908 6.694455 5.458116 3.220131 3.235345 2.210695 5.080566 3.106567 2.538101 4.653605 5.148131 4.829770 4.589998 5.109902 5.979886 1.786910 0.000000 7.526408 3.562074 4.180375 5.645334 2.197319 4.725128 5.991480 6.508569 1.105620 6.996877 5.769864 7.667580 6.609680 3.778221 4.420248 3.776250 6.230510 2.475865 2.552131 4.994455 5.669280 4.773863 6.290900 6.634547 7.542454 1.786603 1.780172 0.000000 3.425045 4.092013 3.974555 2.792641 5.637530 3.869567 2.186798 3.811861 6.413436 1.096417 3.422220 2.176751 3.851775 3.771865 4.668256 4.664610 2.370857 6.006488 6.174490 4.541253 2.908319 4.489466 4.532829 4.539938 3.623830 6.191399 6.493682 7.470846 0.000000 3.423335 3.761269 2.996510 2.812969 4.592277 5.010781 2.194554 3.135580 4.226430 3.424559 1.095874 3.854234 2.170144 3.354337 3.923661 2.375871 3.862910 5.419207 5.219542 5.627603 4.977767 5.746759 2.575399 4.047634 3.667115 3.880925 3.752706 5.250384 4.355898 0.000000 2.089894 5.709562 5.793816 4.754780 7.100551 5.773768 3.449706 5.647753 7.531744 2.187437 3.855680 1.096333 3.301696 4.950141 6.718317 6.160067 4.720942 7.329726 7.894369 6.672404 4.949228 6.106408 6.020657 6.598662 5.346946 6.954738 7.688568 8.557609 2.517426 4.949648 0.000000 2.090407 5.483420 5.193442 4.759123 6.335156 6.556998 3.448699 5.225391 5.865810 3.852318 2.184806 3.300305 1.096362 4.651012 6.238649 4.738172 5.578782 6.875355 7.199722 7.418313 6.330759 7.041453 4.778417 6.275360 5.366364 5.105643 5.671594 6.793243 4.947250 2.508154 4.172062 0.000000 C12H19N 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 0 158.13509999999997 AuxInfo=1/0/N:9,6,8,5,10,11,12,13,3,2,4,7,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.2/rA:32N2CCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s4;s5;s7;s7;s1s10;s1s11;s2;s3;s3;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0615260 0.4697018 0.4366845 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= 6786 NPrTT= 33741 LenC2= 6442 LenP2D= 21779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.42D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -522.409379000833 -522.500910224460 -0.091531223627 -522.684093931130 -0.183183706670 -522.682008778870 0.002085152260 -522.691617256052 -0.009608477182 -522.692572040559 -0.000954784507 -522.692609670969 -0.000037630410 -522.692613059260 -0.000003388292 -522.692824899407 -0.000211840146 -522.692825285641 -0.000000386235 -522.692825290010 -0.000000004368 -522.692825609935 -0.000000319925 -522.692825613855 -0.000000003921 -522.692825614346 -0.000000000491 -522.692825614410 -0.000000000064 -522.692825614422 -0.000000000012 -522.692825614 16 5.198392493700e+02 -2.794412182906e+03 9.606728343644e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 939524096 MDV= 838648205 LenX= 838648205 LenY= 838619540 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= 14196 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192919. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.89D-15 1.01D-09 XBig12= 1.66D+02 6.46D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.89D-15 1.01D-09 XBig12= 4.32D+01 1.22D+00. 96 vectors produced by pass 2 Test12= 5.89D-15 1.01D-09 XBig12= 3.17D-01 6.27D-02. 96 vectors produced by pass 3 Test12= 5.89D-15 1.01D-09 XBig12= 2.34D-04 2.06D-03. 43 vectors produced by pass 4 Test12= 5.89D-15 1.01D-09 XBig12= 3.04D-08 2.88D-05. 3 vectors produced by pass 5 Test12= 5.89D-15 1.01D-09 XBig12= 2.33D-12 1.90D-07. 1 vectors produced by pass 6 Test12= 5.89D-15 1.01D-09 XBig12= 7.31D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 431 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.297 -14.104 123.842 10.133 8.088 125.920 222.945 -44.669 216.601 30.340 26.619 232.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1663.600S 2018-03-16T06:37:45.000+01:00 -13.99418 -9.93354 -9.93330 -9.92910 -9.91439 -9.91290 -9.91253 -9.89846 -9.89426 -9.89086 -9.88946 -9.88133 -9.88106 -0.85960 -0.76253 -0.72710 -0.69026 -0.68853 -0.65348 -0.61245 -0.58072 -0.56787 -0.55865 -0.52091 -0.49596 -0.45583 -0.43661 -0.41918 -0.41082 -0.39462 -0.38713 -0.38148 -0.37567 -0.36885 -0.35867 -0.35300 -0.33728 -0.33089 -0.32212 -0.31536 -0.30869 -0.29828 -0.29630 -0.27617 -0.27104 -0.26774 -0.24310 -0.23789 -0.19821 -0.05718 -0.04796 0.07559 0.07903 0.07949 0.08481 0.09556 0.11277 0.11656 0.12163 0.12364 0.13279 0.13620 0.14374 0.14966 0.15181 0.15979 0.16561 0.17125 0.17587 0.17836 0.18670 0.18773 0.19701 0.20447 0.21058 0.21483 0.22604 0.22777 0.23966 0.24527 0.24770 0.25255 0.26797 0.28003 0.28665 0.29334 0.29740 0.30022 0.31450 0.32712 0.32887 0.34129 0.34572 0.35699 0.36887 0.37355 0.37851 0.38979 0.40450 0.40911 0.41785 0.43172 0.43465 0.44713 0.44875 0.46346 0.48343 0.48744 0.50441 0.50974 0.51894 0.54080 0.56524 0.57897 0.59511 0.60012 0.63792 0.64378 0.66382 0.68574 0.70155 0.74852 0.80611 0.84462 0.84933 0.87956 0.89154 0.91909 0.92763 0.96142 0.98303 0.99739 1.01573 1.02476 1.04574 1.06317 1.07704 1.08761 1.10021 1.10887 1.11575 1.12850 1.14007 1.16404 1.18049 1.19882 1.24115 1.24656 1.26810 1.30879 1.34980 1.37268 1.40414 1.45704 1.50263 22.34478 22.49432 22.51718 22.55590 22.60101 22.62031 22.64931 22.66528 22.67736 22.68691 22.69816 22.72876 31.51309 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 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 -0.005890 0.008683 -0.434126 -0.212311 -0.372204 -0.741724 0.522728 -0.720983 -0.709714 -0.380707 -0.343336 -0.334720 -0.350945 0.209546 0.194417 0.199674 0.215399 0.196642 0.189120 0.205876 0.217218 0.215094 0.212788 0.217310 0.228250 0.213555 0.213632 0.216076 0.229372 0.227702 0.237320 0.236257 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.005890 0.218229 -0.040035 0.003088 0.013559 -0.103536 0.522728 -0.062635 -0.066451 -0.151335 -0.115634 -0.097400 -0.114689 0.00000 -1.02398906e+00 7.65766291e-01 -1.32058492e-01 1.40296696e+02 -1.41035968e+01 1.23841540e+02 1.01329432e+01 8.08773140e+00 1.25920309e+02 -13.5516 -0.0005 -0.0002 0.0003 7.6119 14.1723 20.2060 28.1108 53.9913 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2193 28.0340 53.9641 89.7718 127.6337 159.6099 180.7588 196.2623 223.8666 227.0462 245.7926 281.3527 318.7590 368.1797 370.5459 420.2032 457.9412 477.4711 549.5079 571.4886 662.9862 738.5303 753.3723 763.9940 808.8415 826.7781 871.3999 886.5673 889.5781 937.3729 960.0819 961.9950 962.6461 974.3670 995.8668 1024.4316 1028.1632 1055.6372 1063.3359 1071.7637 1092.9727 1131.8942 1142.9957 1167.5433 1212.9652 1213.3196 1224.0601 1259.5361 1282.0794 1295.3697 1301.4517 1320.2686 1323.5339 1345.8044 1350.0114 1358.6869 1385.4343 1387.9109 1391.3844 1406.8799 1456.3756 1463.3749 1464.6732 1471.4149 1475.3504 1478.6038 1478.9729 1483.7783 1487.4711 1555.1136 1586.0888 2957.0847 2959.6006 2966.9914 2971.6297 2975.2457 2976.2275 2988.7407 3013.3452 3024.8800 3061.2462 3069.0641 3070.0616 3072.1141 3073.4217 3079.2855 3119.7996 3122.0901 3141.8713 3149.1518 3.5858 2.9920 3.9719 1.7403 2.4975 3.0249 1.3618 1.9299 1.2549 1.3526 1.8244 2.7453 2.8554 2.4678 2.4801 3.0499 2.5290 2.6685 3.0958 2.9181 6.9686 3.1964 3.0424 1.4727 1.7233 1.4615 1.4869 1.2840 1.7600 1.9182 1.5084 3.3298 1.4065 1.4934 1.4422 1.4312 2.8338 2.5174 2.2193 1.7911 1.8220 1.9950 2.2685 2.0002 1.9167 1.4090 1.3659 1.3135 1.4117 1.3948 1.9395 1.2895 2.0656 1.5186 1.4566 1.3298 1.2030 1.2120 1.2089 2.0296 1.0786 1.0732 1.7847 1.0516 1.0616 1.1113 1.0608 1.0456 1.0530 6.4878 5.6285 1.0673 1.0608 1.0506 1.0580 1.0352 1.0383 1.0845 1.1002 1.0992 1.0984 1.0993 1.0991 1.0992 1.0992 1.1001 1.0872 1.0874 1.0960 1.0987 0.0007 0.0014 0.0068 0.0083 0.0240 0.0454 0.0262 0.0438 0.0371 0.0411 0.0649 0.1280 0.1709 0.1971 0.2006 0.3173 0.3125 0.3584 0.5508 0.5615 1.8047 1.0272 1.0174 0.5065 0.6642 0.5886 0.6652 0.5946 0.8206 0.9930 0.8192 1.8156 0.7679 0.8353 0.8427 0.8849 1.7650 1.6528 1.4784 1.2122 1.2824 1.5059 1.7462 1.6065 1.6615 1.2221 1.2058 1.2277 1.3672 1.3790 1.9355 1.3244 2.1319 1.6206 1.5641 1.4463 1.3605 1.3756 1.3789 2.3669 1.3479 1.3541 2.2558 1.3414 1.3614 1.4315 1.3671 1.3563 1.3728 9.2442 8.3425 5.4989 5.4743 5.4488 5.5044 5.3991 5.4190 5.7074 5.8860 5.9256 6.0647 6.1005 6.1035 6.1124 6.1174 6.1456 6.2345 6.2450 6.3746 6.4200 0.0150 0.1955 0.4766 0.0152 0.0972 0.2141 0.0403 0.2909 0.1031 0.3151 0.3846 0.2332 1.3488 0.0052 0.1036 0.7981 0.1752 2.0684 1.5420 26.9698 0.5157 7.8526 2.1711 8.2132 0.8826 45.9791 6.8974 0.7863 1.6403 2.7028 7.6042 5.8068 3.8614 0.1353 12.8876 2.7668 1.8282 1.5875 4.3552 2.0218 2.7635 1.6122 1.2646 1.2158 0.2080 0.9352 4.7885 1.3740 1.2470 1.5721 5.5445 2.7172 2.0919 1.3531 2.8009 4.7013 5.9084 16.7803 20.4458 20.5765 3.7151 2.9346 2.9403 9.1430 6.9834 10.3804 9.4625 14.8003 17.9938 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