Gaussian 09 GINC-KIMIK2065 CBGUSER 000237607 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.1613999999999 0 1 AuxInfo=1/0/N:10,19,8,6,7,17,18,15,16,9,12,14,11,13,5,4,1,3,2/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:39O1OO1NNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s4s9;s5;s3s4s5;s2s12;s12;s14;s15;s16s17;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s5;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12706.inp" -scrdir="/scratch/" chk=000237607.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 000237607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 14 15 15 16 16 17 17 18 19 19 19 11 14 19 13 11 13 31 12 13 32 7 8 20 21 9 22 23 10 24 25 11 26 27 28 29 30 14 15 16 17 33 18 34 18 35 36 37 38 39 1.2169 1.3808 1.4473 1.2209 1.4179 1.4509 1.03 1.4308 1.3889 1.0464 1.5323 1.5356 1.1072 1.1072 1.5351 1.1095 1.1095 1.5266 1.108 1.108 1.5108 1.111 1.111 1.096 1.096 1.0962 1.4317 1.3964 1.3916 1.4031 1.0973 1.4037 1.0854 1.3914 1.0888 1.0889 1.0937 1.0937 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 14 11 11 13 12 12 13 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 28 28 29 1 1 4 5 5 14 3 3 4 2 2 12 12 12 17 14 14 18 15 15 18 16 16 17 2 2 2 37 37 38 2 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 13 31 31 13 32 32 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 4 9 9 14 15 15 4 5 5 12 16 16 17 33 33 18 34 34 18 35 35 17 36 36 37 38 39 38 39 39 117.8572 127.9468 119.7449 112.3083 123.4994 116.415 120.0856 111.1563 110.2173 110.2165 109.6569 109.6568 105.7967 111.3512 110.4749 110.4745 109.6295 109.6303 105.0938 111.6493 109.8999 109.8998 109.7238 109.7239 105.7757 110.8065 109.8358 109.8347 110.2145 110.2149 105.8165 111.711 111.7107 111.1156 107.4185 107.3226 107.3228 120.3001 125.4211 114.2787 117.318 124.1823 118.4998 116.0101 126.8618 117.1281 113.0471 125.7827 121.1702 120.1474 120.1931 119.6594 119.0591 121.2375 119.7034 120.6838 119.031 120.2852 120.4397 119.2748 120.2855 110.3133 110.3148 101.4421 112.1206 111.0819 111.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 14 14 14 13 13 31 31 11 11 31 31 13 13 32 32 12 12 32 32 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 26 26 27 27 5 5 15 15 5 5 14 14 2 2 12 12 12 12 33 33 14 14 34 34 15 15 35 35 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 19 19 19 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 12 16 37 38 39 1 9 1 9 3 5 3 5 14 15 14 15 3 4 3 4 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 28 29 30 28 29 30 28 29 30 1 4 1 4 1 4 2 16 2 16 17 33 17 33 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 36 -179.992 0.0096 -62.2171 62.1992 179.9913 -0.0063 179.9931 179.9938 -0.0068 -179.9979 0.0033 0.002 -179.9968 179.9848 -0.0165 -0.0091 179.9896 0.0096 -179.9917 -179.9967 0.002 179.9851 57.9137 -57.9427 58.1889 -63.8826 -179.739 -58.2193 179.7093 63.8529 179.9967 -58.0086 58.0019 -57.8812 64.1135 -179.876 57.8757 179.8704 -64.1191 179.9605 57.953 -58.0322 -57.4802 -179.4877 64.5271 57.4012 -64.6063 179.4085 -60.1717 60.1824 -179.9946 177.7322 -61.9136 57.9094 61.9243 -177.7215 -57.8986 0.0004 -179.9989 121.7862 -58.2132 -121.7842 58.2165 0.0004 179.9989 -179.9984 0.0001 -179.9998 0.0004 -0.001 179.9991 179.999 -0.0006 0.0007 -179.999 0.0012 -179.9988 -179.999 0.001 -0.0005 179.9997 179.9991 -0.0006 -0.0004 179.9993 179.9996 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60490 LenC2= 9620 LenP2D= 30063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.67D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00210 0.00248 0.00290 0.00349 0.00724 0.01098 0.01146 0.01251 0.01499 0.01619 0.01631 0.01773 0.01900 0.02080 0.02106 0.02113 0.02127 0.02146 0.02163 0.02736 0.03473 0.03482 0.03496 0.03981 0.04215 0.04724 0.04789 0.04891 0.04994 0.05338 0.05485 0.05532 0.05743 0.08230 0.08336 0.08573 0.09129 0.10003 0.10640 0.11117 0.12183 0.12314 0.12877 0.13286 0.15425 0.15646 0.15926 0.15935 0.15999 0.16007 0.16028 0.16099 0.16132 0.16408 0.16601 0.17869 0.21054 0.21842 0.22027 0.22281 0.22538 0.23068 0.23425 0.23667 0.24299 0.24738 0.25157 0.27320 0.28771 0.29318 0.29445 0.30340 0.30945 0.31641 0.32338 0.32514 0.32706 0.32773 0.32828 0.32860 0.32936 0.33293 0.33782 0.33887 0.34059 0.34109 0.34194 0.34387 0.34566 0.34901 0.34930 0.35264 0.35731 0.36335 0.38669 0.39678 0.40690 0.41744 0.41847 0.42793 0.43586 0.45543 0.46169 0.47391 0.48424 0.50550 0.52911 0.76136 0.83460 0.99197 RFO step: Lambda=-4.56959524D-07. 1 2 3 0.00170262 0.00000199 0.00000000 0.00000086 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.40419 2.65585 2.76268 2.39283 2.63775 2.73100 1.93369 2.68030 2.59805 1.96728 2.91828 2.92141 2.09812 2.09841 2.92961 2.09033 2.09496 2.91766 2.09550 2.09559 2.88268 2.09237 2.09366 2.09101 2.09088 2.08889 2.70446 2.67405 2.66252 2.67265 2.06285 2.67579 2.06758 2.66518 2.06933 2.06970 2.09243 2.09237 2.07790 2.06266 2.26163 2.07483 1.94672 2.20334 2.04538 2.03446 1.96807 1.90849 1.91658 1.90632 1.90516 1.85582 1.96200 1.92158 1.91332 1.89100 1.90999 1.86321 1.96980 1.90457 1.90573 1.91232 1.91288 1.85498 1.95192 1.92591 1.89593 1.94285 1.87351 1.87051 1.93829 1.93708 1.94512 1.87852 1.88099 1.88107 2.13214 2.13007 2.02097 2.02147 2.18339 2.07833 2.05506 2.22878 1.99934 1.99056 2.18424 2.10839 2.09276 2.07437 2.11606 2.08583 2.10396 2.09339 2.10607 2.08055 2.09657 2.09499 2.08633 2.10186 1.93938 1.93895 1.83457 1.91448 1.91724 1.91788 -3.12936 0.01225 -1.08070 1.05596 3.12949 0.00528 -3.13650 -3.13624 0.00516 3.14006 -0.00134 -0.00160 3.14019 -3.13776 0.00578 0.00477 -3.13488 0.00199 -3.13982 -3.14053 0.00084 -3.12894 1.04420 -1.00050 1.02981 -1.08023 -3.12493 -1.00022 -3.11026 1.12823 -3.13734 -1.00688 1.01384 -1.01168 1.11878 3.13950 1.01069 3.14115 -1.12131 -3.03210 1.07829 -0.96748 -0.90458 -3.07738 1.16003 1.12076 -1.05204 -3.09781 -1.04753 1.04145 3.13819 3.10956 -1.08465 1.01210 1.08045 -3.11376 -1.01701 0.92251 -2.21890 3.08583 -0.05557 -1.15542 1.98636 0.00071 -3.14090 3.14048 -0.00113 3.14004 -0.00123 0.00045 -3.14082 -3.14064 0.00146 0.00097 -3.14011 0.00038 -3.14147 -3.14155 -0.00021 -0.00013 3.14134 3.14095 -0.00076 -0.00054 3.14117 3.14131 -0.00017 0.00009 -0.00012 -0.00003 0.00010 -0.00005 0.00004 -0.00003 -0.00003 0.00010 0.00009 0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00007 0.00001 -0.00003 0.00000 0.00006 -0.00007 0.00009 -0.00005 -0.00003 -0.00004 -0.00009 -0.00002 -0.00003 0.00007 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00002 -0.00001 -0.00004 -0.00019 0.00015 -0.00011 -0.00004 -0.00003 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0.00000 0.00005 -0.00002 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00014 0.00002 -0.00002 0.00006 0.00001 -0.00002 0.00000 0.00006 0.00005 0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00009 0.00003 0.00000 -0.00003 0.00013 -0.00006 0.00009 -0.00001 -0.00002 -0.00004 -0.00006 -0.00005 -0.00006 0.00008 -0.00001 0.00000 0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00005 -0.00016 0.00018 -0.00025 0.00007 0.00002 -0.00013 0.00010 0.00011 0.00006 -0.00011 -0.00001 -0.00001 -0.00003 -0.00016 0.00013 0.00002 -0.00004 0.00009 -0.00003 -0.00004 0.00000 0.00006 -0.00002 0.00004 -0.00003 0.00034 -0.00012 0.00003 -0.00021 0.00005 -0.00011 0.00000 0.00002 -0.00003 -0.00003 0.00000 0.00004 -0.00002 0.00013 -0.00011 -0.00004 0.00006 -0.00002 -0.00004 0.00007 -0.00003 -0.00004 0.00002 0.00002 0.00002 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-0.00036 -0.00030 0.00000 0.00006 0.00035 0.00031 -0.00005 -0.00009 0.00003 -0.00003 -0.00004 -0.00010 0.00002 0.00007 0.00006 0.00011 0.00000 0.00000 0.00006 0.00006 0.00001 0.00001 -0.00005 -0.00005 2.40434 2.65566 2.76269 2.39287 2.63764 2.73102 1.93364 2.68026 2.59816 1.96742 2.91835 2.92139 2.09810 2.09837 2.92964 2.09027 2.09485 2.91771 2.09548 2.09556 2.88277 2.09223 2.09382 2.09096 2.09086 2.08883 2.70432 2.67399 2.66247 2.67275 2.06282 2.67577 2.06759 2.66514 2.06931 2.06970 2.09242 2.09240 2.07780 2.06222 2.26182 2.07449 1.94688 2.20330 2.04533 2.03455 1.96803 1.90865 1.91638 1.90635 1.90520 1.85583 1.96185 1.92183 1.91323 1.89077 1.91025 1.86318 1.96978 1.90450 1.90570 1.91236 1.91297 1.85499 1.95213 1.92574 1.89589 1.94270 1.87374 1.87044 1.93838 1.93706 1.94504 1.87847 1.88099 1.88113 2.13208 2.12993 2.02118 2.02145 2.18347 2.07827 2.05488 2.22891 1.99940 1.99051 2.18424 2.10843 2.09280 2.07439 2.11600 2.08590 2.10384 2.09345 2.10607 2.08052 2.09659 2.09489 2.08639 2.10191 1.93940 1.93904 1.83435 1.91446 1.91734 1.91792 -3.13183 0.00972 -1.07894 1.05776 3.13125 0.00561 -3.13644 -3.13635 0.00478 3.13973 -0.00194 -0.00151 3.14001 -3.13750 0.00565 0.00467 -3.13536 0.00136 -3.14015 -3.14081 0.00087 -3.12952 1.04385 -1.00091 1.02912 -1.08070 -3.12546 -1.00091 -3.11073 1.12770 -3.13709 -1.00665 1.01402 -1.01124 1.11920 3.13986 1.01119 -3.14156 -1.12089 -3.03294 1.07762 -0.96794 -0.90537 -3.07799 1.15963 1.11995 -1.05268 -3.09824 -1.04942 1.03954 3.13630 3.10775 -1.08648 1.01028 1.07857 -3.11566 -1.01890 0.92439 -2.21674 3.08753 -0.05361 -1.15375 1.98830 0.00035 -3.14120 3.14048 -0.00107 3.14038 -0.00092 0.00040 -3.14091 -3.14061 0.00143 0.00093 -3.14021 0.00039 -3.14140 -3.14149 -0.00010 -0.00013 3.14135 3.14102 -0.00069 -0.00054 3.14118 3.14125 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000038 0.006230 0.001702 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.459923e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 14 15 15 16 16 17 17 18 19 19 19 11 14 19 13 11 13 31 12 13 32 7 8 20 21 9 22 23 10 24 25 11 26 27 28 29 30 14 15 16 17 33 18 34 18 35 36 37 38 39 1.2722 1.4054 1.4619 1.2662 1.3958 1.4452 1.0233 1.4184 1.3748 1.041 1.5443 1.5459 1.1103 1.1104 1.5503 1.1062 1.1086 1.544 1.1089 1.1089 1.5255 1.1072 1.1079 1.1065 1.1064 1.1054 1.4311 1.415 1.4089 1.4143 1.0916 1.416 1.0941 1.4104 1.095 1.0952 1.1073 1.1072 1.0996 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 14 11 11 13 12 12 13 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 28 28 29 1 1 4 5 5 14 3 3 4 2 2 12 12 12 17 14 14 18 15 15 18 16 16 17 2 2 2 37 37 38 2 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 13 31 31 13 32 32 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 4 9 9 14 15 15 4 5 5 12 16 16 17 33 33 18 34 34 18 35 35 17 36 36 37 38 39 38 39 39 118.182 129.5821 118.8791 111.5389 126.242 117.1918 116.5662 112.7621 109.3485 109.8121 109.2241 109.1574 106.3304 112.4145 110.0985 109.6249 108.3462 109.4343 106.7542 112.8609 109.1241 109.1901 109.568 109.6001 106.2826 111.837 110.3467 108.6291 111.3172 107.344 107.1724 111.0559 110.9867 111.4474 107.6312 107.7727 107.7773 122.1624 122.0443 115.7933 115.8216 125.0988 119.0795 117.7463 127.6998 114.5539 114.0507 125.1475 120.8018 119.9064 118.8525 121.2411 119.5094 120.5482 119.9424 120.6688 119.2066 120.1246 120.034 119.5382 120.4278 111.1183 111.0938 105.113 109.6916 109.8496 109.8865 -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 = -0.0001|-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 = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 19 19 14 14 14 13 13 31 31 11 11 31 31 13 13 32 32 12 12 32 32 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 26 26 27 27 5 5 15 15 5 5 14 14 2 2 12 12 12 12 33 33 14 14 34 34 15 15 35 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 14 14 19 19 19 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 12 16 37 38 39 1 9 1 9 3 5 3 5 14 15 14 15 3 4 3 4 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 28 29 30 28 29 30 28 29 30 1 4 1 4 1 4 2 16 2 16 17 33 17 33 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 -179.2989 0.7021 -61.9198 60.5019 179.3067 0.3025 -179.7084 -179.6933 0.2958 179.9121 -0.0765 -0.0918 179.9196 -179.7803 0.3313 0.2731 -179.6152 0.1141 -179.8987 -179.9391 0.0482 -179.2751 59.8284 -57.3244 59.004 -61.8926 -179.0454 -57.3081 -178.2046 64.6426 -179.7563 -57.6898 58.089 -57.9651 64.1014 179.8802 57.9082 -180.0253 -64.2465 -173.7263 61.7815 -55.4326 -51.8286 -176.3209 66.4651 64.2149 -60.2773 -177.4914 -60.0188 59.6705 179.8053 178.1646 -62.146 57.9888 61.9052 -178.4054 -58.2706 52.8557 -127.1334 176.805 -3.1841 -66.2009 113.81 0.0407 -179.9602 179.9362 -0.0648 179.9108 -0.0706 0.0258 -179.9556 -179.9454 0.0838 0.0556 -179.9152 0.0215 -179.993 -179.9975 -0.0121 -0.0076 179.9857 179.9634 -0.0433 -0.0311 179.9757 179.9836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 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5.628697 3.730162 5.433656 2.460320 4.910521 2.910200 5.141029 4.324888 0.000000 4.609606 8.010955 7.569718 5.280198 7.066879 1.110277 2.180288 2.180129 2.805596 2.801361 4.182861 8.448870 6.674224 8.903285 9.531948 10.300716 10.848999 11.197177 8.754579 0.000000 5.020527 8.460671 7.101832 4.996893 7.074806 1.110433 2.186392 2.179379 2.799469 2.799924 4.247168 8.478596 6.416058 9.151468 9.389403 10.551415 10.759503 11.285991 9.390497 1.777384 0.000000 2.672098 5.825404 6.233520 3.996501 5.208911 2.186871 1.106156 2.825936 2.169445 4.260629 2.711147 6.491440 5.148185 6.778829 7.683303 8.142443 8.908267 9.113412 6.527561 2.530914 3.103776 0.000000 3.338115 6.430220 5.677042 3.636237 5.231264 2.182615 1.108605 2.799865 2.185421 4.243060 2.827205 6.539350 4.827071 7.105703 7.517572 8.460399 8.808783 9.228201 7.354222 3.097424 2.550528 1.777521 0.000000 5.259205 8.221996 8.609872 6.390520 7.756608 2.177802 2.795399 1.108891 4.243249 2.181807 5.209477 9.017369 7.618246 9.246002 10.189519 10.568338 11.402357 11.577126 8.724392 2.532189 3.092778 2.593429 3.112248 0.000000 5.621127 8.658451 8.201154 6.157980 7.762447 2.178695 2.799604 1.108941 4.238869 2.182257 5.260275 9.043672 7.392342 9.483205 10.055032 10.810729 11.315788 11.661213 9.359686 3.093897 2.533273 3.153233 2.568352 1.774525 0.000000 3.350173 6.645183 4.610683 2.546102 4.818949 2.843488 2.196139 4.273593 1.107235 5.307522 2.186549 6.226185 3.980564 7.091367 7.018352 8.478035 8.417876 9.064788 7.806992 3.189659 2.618397 3.093493 2.530516 4.803518 4.445295 0.000000 2.786684 6.168977 5.379432 3.136527 4.908380 2.766727 2.174440 4.218897 1.107917 5.229551 2.135913 6.290778 4.470938 6.877177 7.309329 8.274528 8.636962 9.063614 7.132782 2.540795 3.075643 2.529316 3.091118 4.424670 4.751509 1.782645 0.000000 7.265210 10.602575 9.642090 7.548125 9.501865 2.843880 4.281336 2.199039 5.305346 1.106517 6.700534 10.877413 8.938960 11.424712 11.844131 12.806782 13.183516 13.627617 11.350275 3.167288 2.616004 4.827125 4.474171 3.108751 2.548319 5.233731 5.442606 0.000000 6.984234 10.244487 9.991021 7.736923 9.494112 2.840065 4.275818 2.198108 5.305349 1.106444 6.657243 10.852576 9.124690 11.224726 11.956327 12.599006 13.255554 13.552632 10.826817 2.613428 3.160857 4.476872 4.807045 2.548313 3.108461 5.539513 5.153916 1.786127 0.000000 7.601009 10.698650 10.496343 8.334733 9.999367 3.537654 4.770597 2.203132 6.086085 1.105395 7.313236 11.309609 9.655519 11.659258 12.389985 12.997050 13.656826 13.938864 11.245334 3.816592 3.816835 4.950483 4.927256 2.528007 2.530302 6.291217 6.223165 1.786892 1.786885 0.000000 3.237848 5.628770 2.416263 1.023263 3.251555 4.905924 3.814973 6.200713 2.598051 7.390298 2.091665 4.527151 2.054616 5.665357 5.046973 6.954549 6.461207 7.291940 7.001616 5.302165 4.745740 4.424780 3.767213 6.601137 6.163200 2.215337 3.284852 7.325533 7.696543 8.303366 0.000000 1.867294 2.159180 3.251672 2.470879 1.041038 6.183512 4.691604 7.155288 3.970037 8.604610 2.458449 2.108312 2.062550 2.543376 3.416658 3.950895 4.557195 4.771923 3.527624 6.425935 6.633287 4.443136 4.746019 7.001695 7.190771 4.585979 4.383880 8.968421 8.813723 9.338097 3.478449 0.000000 5.419705 4.543348 2.223101 4.194540 2.764909 9.048545 7.635413 10.130960 6.646248 11.526749 5.291890 2.164431 2.764339 3.438880 1.091611 3.932025 2.189362 3.449091 5.860184 9.434894 9.126289 7.766089 7.403395 10.237548 9.952967 6.683390 7.192472 11.624450 11.867535 12.309901 4.565228 3.788971 0.000000 6.225718 2.781820 6.441544 6.935054 4.592959 10.587594 9.087188 11.317999 8.568363 12.814373 7.081018 3.463246 5.888176 2.179273 3.934589 1.094116 3.438449 2.179126 2.603094 10.788128 11.165125 8.572419 9.042428 10.914842 11.285250 9.217632 8.867988 13.326058 13.009498 13.390204 7.844434 4.633171 5.026139 0.000000 7.364905 5.311411 4.737980 6.582648 4.677379 11.333430 9.858109 12.327571 8.963369 13.779692 7.517217 3.436229 5.138513 3.910912 2.170442 3.441447 1.095045 2.176794 6.216518 11.699399 11.508245 9.828154 9.611035 12.311111 12.128336 9.115553 9.457979 13.958788 14.116031 14.504925 7.052692 5.531208 2.514898 4.344267 0.000000 7.675846 4.664734 6.383169 7.653809 5.348983 11.979745 10.454134 12.831505 9.743770 14.334866 8.219707 3.934484 6.318959 3.430798 3.447660 2.175692 2.180196 1.095239 4.985709 12.268292 12.372800 10.155973 10.287019 12.596464 12.696365 10.159886 10.142961 14.697508 14.608161 14.973505 8.371885 5.843670 4.357740 2.502035 2.514625 0.000000 5.205287 2.128330 6.878499 6.600991 4.622599 9.431427 8.053066 10.123218 7.628934 11.539111 6.304101 4.110938 5.971249 2.787592 5.154739 2.903836 5.208369 4.261197 1.107266 9.443343 10.160573 7.349927 8.250740 9.580959 10.285916 8.474923 7.701243 12.172464 11.576691 12.105693 7.601520 4.168407 6.145935 2.402394 6.241021 4.790321 0.000000 5.198284 2.128001 6.866326 6.591371 4.611246 9.223509 7.788501 9.719188 7.624610 11.200485 6.297111 4.097263 5.959937 2.777227 5.137577 2.893043 5.190649 4.246320 1.107233 9.425089 9.964079 7.072614 7.767524 9.157308 9.708456 8.457668 7.922227 11.843901 11.391734 11.655890 7.591317 4.159190 6.127945 2.399130 6.222183 4.776601 1.810587 0.000000 4.175032 2.045627 6.822576 6.011718 4.451578 8.046560 6.719698 8.577106 6.572523 9.986459 5.405383 4.423922 5.719558 3.333309 5.720830 3.979648 6.111996 5.387222 1.099575 8.090264 8.869971 5.895834 6.920160 7.952306 8.741486 7.523754 6.682938 10.688231 10.046857 10.479203 7.033757 3.680486 6.588181 3.698095 7.200760 6.080436 1.806082 1.806463 0.000000 0.7871015 0.1272035 0.1122270 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= 215 215 215 215 215 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60490 LenC2= 9638 LenP2D= 30115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.23D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 214 214 214 214 214 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -879.091098072766 -878.979410015469 0.111688057297 -879.420086031354 -0.440676015885 -879.489591638631 -0.069505607277 -879.554611721774 -0.065020083143 -879.564424334066 -0.009812612292 -879.565316354398 -0.000892020332 -879.565377265317 -0.000060910919 -879.565403330459 -0.000026065141 -879.565537692688 -0.000134362229 -879.565537570886 0.000000121802 -879.565537890678 -0.000000319792 -879.565537918055 -0.000000027377 -879.565537936210 -0.000000018155 -879.565537937531 -0.000000001321 -879.565537937535 -0.000000000004 -879.565537937561 -0.000000000025 -879.565537938 17 8.759632855466e+02 -4.784985415424e+03 1.663141806232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.26471145e-01 -5.86141819e-01 -6.71346518e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021308442 -0.042064679 -0.055030879 0.009861438 -0.001147524 -0.000669890 -0.029013549 0.036844930 0.044409379 0.003734296 -0.006385017 -0.007818857 -0.001850408 -0.004116344 -0.005355894 -0.001730370 -0.002588500 -0.003393724 -0.001524824 0.000147454 0.000039211 0.000501705 -0.000409587 -0.000463487 0.007861466 -0.001045081 -0.000712014 0.005042789 -0.002940057 -0.003344772 0.005160645 0.045099626 0.057616800 0.011117556 -0.002130351 -0.001865133 0.030818548 -0.032077800 -0.038246803 0.010898391 0.008214160 0.011199193 -0.000841007 0.011644438 0.014754895 -0.004230728 -0.002371028 -0.003375825 -0.003541139 0.005008612 0.006127825 -0.011907378 -0.002195079 -0.003707163 0.015572721 -0.000352843 0.000816735 0.000153759 -0.001671665 0.001529743 0.000415342 0.001853995 -0.001264758 0.001013996 0.001615611 0.001141778 0.000982465 0.000645789 0.001907279 -0.000762762 -0.000245241 0.001065420 -0.000669305 0.001167085 -0.000028314 -0.001957012 -0.000795569 -0.000274515 -0.001930477 0.000073287 -0.000944386 0.001143939 0.006700751 -0.000576999 0.000621199 -0.002176495 0.006433571 0.004213251 -0.003315207 -0.003879522 -0.003473808 -0.002889810 -0.003934663 -0.001237903 0.007338520 0.009242066 -0.000250558 -0.003480334 -0.004420601 -0.001511297 -0.003490053 -0.004532640 -0.002731228 0.002047691 0.002382124 -0.004518681 -0.000263619 -0.000687048 -0.005651168 -0.006701732 -0.000718572 -0.005156838 0.001280089 -0.007040381 -0.003314625 -0.004828424 -0.006379180 0.057616800 0.013280315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -879.578928479592 -879.578990848458 -0.000062368865 -879.579097253769 -0.000106405311 -879.579088678276 0.000008575493 -879.579098323203 -0.000009644928 -879.579098630651 -0.000000307448 -879.579098664562 -0.000000033911 -879.579098676108 -0.000000011546 -879.579098676329 -0.000000000221 -879.579098676393 -0.000000000064 -879.579098676415 -0.000000000022 -879.579098676 11 8.752712038114e+02 -4.774590409512e+03 1.658277155249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796743 -18.759416 -18.741757 -14.053615 -14.032095 -10.038104 -10.025941 -9.963875 -9.953523 -9.948318 -9.922116 -9.905163 -9.903667 -9.901522 -9.897211 -9.896056 -9.895158 -9.894678 -9.884251 -0.982339 -0.973119 -0.958365 -0.865079 -0.850272 -0.767213 -0.738905 -0.701022 -0.688043 -0.675239 -0.642078 -0.631482 -0.597334 -0.577353 -0.545700 -0.541980 -0.522182 -0.520236 -0.497959 -0.478762 -0.456642 -0.448249 -0.433522 -0.418346 -0.415551 -0.413170 -0.403856 -0.395921 -0.388530 -0.379500 -0.378061 -0.370792 -0.366554 -0.359000 -0.353636 -0.342431 -0.331668 -0.330736 -0.318351 -0.310749 -0.300342 -0.293781 -0.286661 -0.285125 -0.282739 -0.276195 -0.272594 -0.245372 -0.232067 -0.219345 -0.208185 -0.180675 -0.067339 -0.028888 -0.021354 0.023005 0.036243 0.049397 0.081073 0.084279 0.090314 0.099884 0.102047 0.116321 0.117564 0.122199 0.128670 0.135311 0.141822 0.144497 0.149493 0.156628 0.160370 0.166603 0.167843 0.169741 0.171222 0.174554 0.175900 0.184996 0.192507 0.193811 0.201551 0.209220 0.223362 0.225488 0.229660 0.230507 0.240039 0.246439 0.250789 0.255176 0.264866 0.270877 0.276880 0.284245 0.286694 0.291520 0.294463 0.301515 0.303952 0.307138 0.315659 0.325198 0.329216 0.340524 0.345991 0.351701 0.357584 0.370218 0.375205 0.378582 0.386520 0.389098 0.398271 0.408027 0.415038 0.423162 0.425448 0.434140 0.435780 0.439287 0.447580 0.456111 0.468911 0.480723 0.486339 0.491020 0.502089 0.509682 0.523902 0.551726 0.559409 0.574137 0.607473 0.609420 0.617639 0.629170 0.634322 0.651777 0.674833 0.707683 0.712335 0.747258 0.762049 0.774766 0.777240 0.800603 0.815062 0.824201 0.829261 0.853748 0.880046 0.885920 0.905846 0.920245 0.938610 0.942645 0.958553 0.972289 0.985807 0.992327 0.993547 1.016315 1.025729 1.038702 1.042724 1.046932 1.062658 1.075019 1.079684 1.084118 1.121961 1.134743 1.137181 1.161444 1.174991 1.181762 1.202239 1.206497 1.227528 1.292456 1.319200 1.334870 1.379111 1.392274 1.444889 1.463011 1.524133 1.685250 1.713820 1.792007 22.283133 22.403387 22.413219 22.512853 22.522523 22.556671 22.584263 22.591709 22.628608 22.657266 22.667817 22.671208 22.680864 22.781248 31.452643 31.523226 41.534829 41.552173 41.560217 29.116488 29.117196 29.117601 22.044084 22.043699 15.959110 15.957682 15.955573 15.958380 15.955786 15.955960 15.954760 15.958171 15.956039 15.958375 15.955790 15.954574 15.958875 15.957728 2.307063 2.523717 2.580195 2.303727 2.082788 1.588005 1.373772 1.451662 1.656227 1.666617 1.562512 1.643843 1.695987 1.593432 1.482128 1.563411 1.251707 1.527155 1.581627 1.420606 1.688467 1.453516 1.017859 1.193562 1.416519 1.178743 1.339249 1.141137 1.308147 1.438813 1.378019 1.410336 1.848629 2.066373 1.264665 1.127030 1.341104 1.484423 1.297552 1.452985 1.113104 1.272587 1.387269 2.082294 1.030862 1.664291 1.451048 2.155912 2.395394 2.409231 1.419259 1.715169 2.083611 1.675592 1.645011 2.237951 1.890860 1.331977 0.960104 1.115783 1.217518 1.526234 1.341911 1.989391 1.913164 0.942191 1.475698 1.196331 1.384552 1.132865 1.156544 1.766170 1.125840 1.283481 1.200036 1.809836 1.284542 1.423754 0.958266 1.286686 1.734258 1.748491 1.353916 2.033755 1.348075 1.302585 1.122960 1.555363 1.291322 1.456179 1.192445 1.383801 1.482514 1.240938 1.721578 1.434632 1.813622 1.637987 1.248649 2.128243 1.253912 1.404478 1.570886 1.944358 1.905284 1.736651 1.502144 1.701520 1.425557 1.573338 1.713050 1.628291 1.756119 2.401352 2.045950 1.600712 1.717831 2.231288 2.022963 2.021745 1.951882 2.322770 2.018526 2.331817 1.900468 2.259082 2.423856 2.693478 1.607893 2.639984 2.777400 1.981776 2.068066 1.970231 2.180724 2.537738 2.370986 1.896188 2.844689 2.040170 2.255093 2.747791 2.430531 2.639989 2.666569 2.669287 2.640213 2.505785 2.636999 2.740876 2.987489 2.946618 2.818863 2.725455 2.865143 2.940809 2.901186 3.045835 2.933456 3.035821 2.851984 3.084252 2.651175 2.929287 2.899539 2.819885 2.501829 2.709345 2.741708 2.752190 2.569348 2.643934 2.647074 2.629193 2.653737 2.661792 2.753068 2.666359 2.759933 2.600693 2.773607 2.871688 2.968597 2.821364 3.397704 3.679397 3.069667 2.784145 3.648769 5.045537 5.112103 5.433779 57.409664 57.400311 57.402363 57.390235 57.412851 57.409234 57.409162 57.405848 57.394619 57.381082 57.371061 57.394690 57.397515 57.382013 80.074627 80.072427 105.844955 105.844310 105.842154 8.752712038114D+02 PT15801S Tue Jan 9 22:31:12 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.228051 -0.296548 -0.261497 -0.463187 -0.486195 -0.343251 -0.352954 -0.357188 -0.572898 -0.707295 0.231681 0.302692 0.223086 0.185069 -0.300240 -0.339885 -0.258148 -0.245870 -0.532291 0.187082 0.187101 0.218860 0.218903 0.199457 0.199459 0.244174 0.244172 0.213019 0.213018 0.221001 0.337676 0.416976 0.306459 0.243049 0.228687 0.225493 0.225516 0.225509 0.247358 0.00000 -10.03810 -10.02594 -9.96387 -9.95352 -9.94832 -9.92212 -9.90516 -9.90367 -9.90152 -9.89721 -9.89606 -9.89516 -9.89468 -9.88425 -0.98234 -0.97312 -0.95837 -0.86508 -0.85027 -0.76721 -0.73891 -0.70102 -0.68804 -0.67524 -0.64208 -0.63148 -0.59733 -0.57735 -0.54570 -0.54198 -0.52218 -0.52024 -0.49796 -0.47876 -0.45664 -0.44825 -0.43352 -0.41835 -0.41555 -0.41317 -0.40386 -0.39592 -0.38853 -0.37950 -0.37806 -0.37079 -0.36655 -0.35900 -0.35364 -0.34243 -0.33167 -0.33074 -0.31835 -0.31075 -0.30034 -0.29378 -0.28666 -0.28513 -0.28274 -0.27619 -0.27259 -0.24537 -0.23207 -0.21934 -0.20818 -0.18067 -0.06734 -0.02889 -0.02135 0.02301 0.03624 0.04940 0.08107 0.08428 0.09031 0.09988 0.10205 0.11632 0.11756 0.12220 0.12867 0.13531 0.14182 0.14450 0.14949 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13250 0.85921 0.97052 0.86877 1.25103 1.09250 1.03946 0.39893 0.33595 0.32364 1.13229 0.85942 0.93937 0.90579 1.16459 1.08825 1.18660 0.38677 0.27354 0.36522 1.13251 0.85921 0.97130 0.85918 1.26734 1.03879 1.07724 0.43172 0.29140 0.35664 1.15922 0.83105 0.83207 0.73226 0.97457 1.04688 1.08749 0.18092 0.24276 0.35554 1.15909 0.83113 0.82149 0.75081 0.98483 1.06967 1.08327 0.16982 0.28058 0.32339 1.17431 0.81425 0.72523 0.61166 0.85773 0.91422 0.87919 0.05276 0.18161 0.12447 1.17430 0.81425 0.72514 0.62013 0.86078 0.93211 0.86198 0.06010 0.21000 0.10281 1.17431 0.81429 0.72451 0.60870 0.85740 0.91815 0.87470 0.04993 0.19563 0.13845 1.17426 0.81415 0.72453 0.66583 0.84852 0.93517 0.89729 0.07595 0.24451 0.15559 1.17426 0.81437 0.72492 0.68503 0.86926 0.91560 0.91485 0.14161 0.22776 0.22468 1.17460 0.81402 0.79383 0.26367 0.91190 0.78288 0.76558 0.06617 0.09253 0.10256 1.17432 0.81406 0.76107 0.32415 0.81583 0.90670 0.86949 -0.07529 0.00524 0.08513 1.17446 0.81435 0.78993 0.14848 0.82978 0.84225 0.82550 0.09996 0.10473 0.14829 1.17441 0.81391 0.77014 0.32978 0.87975 0.81116 0.85386 0.03736 0.04346 0.10852 1.17435 0.81408 0.75224 0.54612 0.90942 0.87264 0.84269 0.00964 0.18011 0.21307 1.17431 0.81415 0.74697 0.51970 0.89285 0.88986 0.85746 0.02822 0.17224 0.23008 1.17439 0.81415 0.75150 0.53791 0.91212 0.87234 0.82823 0.04439 0.14727 0.15808 1.17440 0.81415 0.75254 0.53667 0.92745 0.85467 0.82460 0.14314 0.07326 0.14733 1.17435 0.81431 0.74855 0.68626 0.96187 0.82155 0.85000 0.21286 0.12654 0.13194 0.51292 0.29878 0.51353 0.30023 0.51065 0.25268 0.51301 0.28496 0.51374 0.28659 0.51388 0.28896 0.51361 0.26963 0.50635 0.25381 0.51080 0.27953 0.51076 0.27869 0.51110 0.27021 0.48813 0.17040 0.45779 0.11284 0.50633 0.18948 0.51551 0.24648 0.51570 0.25844 0.51597 0.26013 0.51158 0.26626 0.51154 0.26632 0.51226 0.23710 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.272526 -0.301843 -0.285311 -0.442749 -0.474077 -0.335438 -0.361621 -0.356060 -0.535804 -0.692339 0.232269 0.319288 0.222275 0.177650 -0.314366 -0.325833 -0.240376 -0.248207 -0.528224 0.188296 0.186240 0.236674 0.202030 0.199675 0.197153 0.216756 0.239838 0.209666 0.210551 0.218695 0.341466 0.429371 0.304191 0.238013 0.225852 0.223895 0.222161 0.222133 0.250640 0.00000 8.71540144e-01 -8.31518940e-01 -5.54784174e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2152 -2.1135 -1.4101 3.3708 -93.6480 -113.9935 -112.3355 8.4456 12.5192 2.9369 13.0110 -7.3345 -5.6765 8.4456 12.5192 2.9369 -98.1689 23.5176 -55.1340 -34.9613 10.4238 -28.9792 -14.8872 -5.4462 -34.9042 -17.5345 -10501.9981 -1014.5518 -939.4324 350.7898 54.7574 422.8817 -308.2338 14.3720 -321.2741 -1903.3017 -1941.4088 -317.3664 -1.6566 30.7068 178.3520 0 -879.5790987 5.238E-9 5.188E-5 9.6733392,-5.4530234,-4.2203159,6.2791114,9.3076997,2.1834935 C01 [X(C14H20N2O3)] 0.8715401 -0.8315189 -0.5547842 @ -0.000000768 -0.000046404 -0.000096235 0.000069207 0.000108388 -0.000006784 0.000010556 0.000108086 0.000039198 -0.000017756 0.000032652 -0.000068415 -0.000145082 0.000044515 -0.000020897 0.000049462 -0.000023581 0.000090230 -0.000011302 0.000104998 -0.000046726 -0.000011179 -0.000022929 -0.000081818 0.000078336 -0.000008655 -0.000101529 0.000040737 0.000006601 0.000028518 -0.000028956 0.000114202 0.000280417 0.000033425 -0.000029136 -0.000032720 0.000039117 -0.000131213 0.000023210 -0.000001590 -0.000067827 0.000025982 0.000062021 -0.000010503 0.000021359 0.000031907 0.000014733 0.000004932 -0.000072931 -0.000018450 -0.000007840 -0.000006975 0.000008644 0.000009742 -0.000101498 -0.000007613 0.000023498 0.000019312 0.000018488 -0.000005864 -0.000025712 -0.000009795 -0.000042082 -0.000025738 0.000037559 0.000018921 0.000024103 -0.000069996 0.000001524 -0.000018760 0.000033048 0.000014058 -0.000007281 0.000013001 0.000024691 -0.000032791 -0.000040439 -0.000054625 0.000033949 -0.000063230 0.000057292 -0.000007886 -0.000035947 -0.000033484 0.000006924 0.000030024 -0.000008224 -0.000033463 0.000001699 0.000023916 0.000012666 -0.000038851 -0.000023103 0.000022514 -0.000069605 -0.000070653 -0.000001460 -0.000016639 -0.000005948 0.000011557 0.000001948 0.000000117 0.000009511 -0.000015017 -0.000008512 -0.000007492 0.000001411 0.000002649 0.000009303 0.000018024 -0.000009531 0.000010356 -0.000013581 -0.000001929 -0.000016340 0.000041394 0.000036665 244.1613999999999 AuxInfo=1/0/N:10,19,8,6,7,17,18,15,16,9,12,14,11,13,5,4,1,3,2/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:39O1OO1NNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s4s9;s5;s3s4s5;s2s12;s12;s14;s15;s16s17;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s5;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000237607 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:10,19,8,6,7,17,18,15,16,9,12,14,11,13,5,4,1,3,2/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:39O1OO1NNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s4s9;s5;s3s4s5;s2s12;s12;s14;s15;s16s17;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s5;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15037.inp" -scrdir="/scratch/" chk=000237607-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 000237607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000317 0.000066 0.076515 0.027590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.627932e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1361.4628957933 230 536 230 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:10,19,8,6,7,17,18,15,16,9,12,14,11,13,5,4,1,3,2/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:39O1OO1NNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s4s9;s5;s3s4s5;s2s12;s12;s14;s15;s16s17;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s5;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.485419 0.000000 4.239101 4.953485 0.000000 2.336148 4.628346 2.322879 0.000000 2.712008 2.621709 2.371212 2.372759 0.000000 4.444218 7.841449 7.163446 4.927459 6.765602 0.000000 3.011994 6.366312 5.876513 3.629748 5.285497 1.544285 0.000000 5.433591 8.608114 8.346860 6.159919 7.801046 1.545941 2.573349 0.000000 2.450513 5.891655 4.771619 2.475552 4.420272 2.571759 1.550284 3.955266 0.000000 6.842098 10.082335 9.649365 7.462644 9.236937 2.574551 3.953364 1.543957 5.146290 0.000000 1.272240 4.463194 3.657125 1.395836 2.911138 3.922661 2.547488 5.118964 1.525451 6.459722 0.000000 3.967112 2.379656 2.991063 3.736566 1.418355 8.147682 6.646754 9.122775 5.835025 10.585656 4.319619 0.000000 2.994152 3.981209 1.266233 1.445181 1.374828 6.313177 4.934214 7.467480 3.881958 8.827024 2.570524 2.491494 0.000000 4.293995 1.405413 4.396765 4.760114 2.414162 8.664501 7.152188 9.516836 6.513407 11.004453 4.999152 1.431138 3.727493 0.000000 5.217527 3.687244 2.936775 4.473065 2.514385 9.182998 7.709150 10.201585 6.809128 11.645098 5.350194 1.415046 3.045182 2.453370 0.000000 5.692405 2.498035 5.406550 6.094648 3.722907 10.059649 8.542426 10.873334 7.920545 12.371633 6.403825 2.469482 4.947628 1.408942 2.840483 0.000000 6.414972 4.216916 4.302839 5.872388 3.783326 10.509884 9.013502 11.477527 8.165368 12.945418 6.680192 2.449136 4.453995 2.815873 1.414307 2.448088 0.000000 6.617433 3.764478 5.364848 6.561264 4.254114 10.905757 9.383813 11.784487 8.653398 13.280516 7.130296 2.839245 5.237528 2.440378 2.454429 1.415969 1.410353 0.000000 4.497661 1.461945 6.413980 5.985801 4.081324 8.651083 7.241067 9.265766 6.947864 10.716327 5.628697 3.730163 5.433656 2.460320 4.910521 2.910201 5.141030 4.324889 0.000000 4.609607 8.010956 7.569719 5.280199 7.066879 1.110277 2.180289 2.180129 2.805595 2.801362 4.182862 8.448870 6.674224 8.903286 9.531948 10.300716 10.849000 11.197178 8.754580 0.000000 5.020528 8.460671 7.101833 4.996893 7.074806 1.110432 2.186392 2.179379 2.799469 2.799924 4.247169 8.478596 6.416059 9.151469 9.389403 10.551415 10.759503 11.285991 9.390497 1.777383 0.000000 2.672098 5.825404 6.233521 3.996501 5.208910 2.186872 1.106156 2.825936 2.169445 4.260630 2.711146 6.491440 5.148185 6.778829 7.683302 8.142443 8.908267 9.113412 6.527560 2.530915 3.103776 0.000000 3.338116 6.430220 5.677043 3.636237 5.231264 2.182615 1.108604 2.799864 2.185420 4.243060 2.827206 6.539350 4.827072 7.105704 7.517572 8.460400 8.808783 9.228202 7.354221 3.097423 2.550528 1.777521 0.000000 5.259205 8.221997 8.609872 6.390520 7.756607 2.177802 2.795399 1.108891 4.243249 2.181807 5.209477 9.017369 7.618245 9.246002 10.189519 10.568338 11.402357 11.577126 8.724392 2.532190 3.092778 2.593429 3.112248 0.000000 5.621128 8.658452 8.201155 6.157981 7.762447 2.178695 2.799604 1.108941 4.238869 2.182257 5.260275 9.043672 7.392342 9.483206 10.055032 10.810729 11.315788 11.661213 9.359686 3.093897 2.533273 3.153234 2.568352 1.774525 0.000000 3.350173 6.645184 4.610684 2.546103 4.818949 2.843488 2.196139 4.273593 1.107235 5.307523 2.186550 6.226185 3.980564 7.091368 7.018353 8.478035 8.417877 9.064789 7.806992 3.189659 2.618397 3.093494 2.530516 4.803518 4.445295 0.000000 2.786684 6.168978 5.379433 3.136527 4.908381 2.766727 2.174441 4.218897 1.107917 5.229552 2.135913 6.290778 4.470938 6.877178 7.309329 8.274528 8.636963 9.063614 7.132781 2.540795 3.075643 2.529316 3.091118 4.424670 4.751509 1.782646 0.000000 7.265210 10.602575 9.642090 7.548125 9.501865 2.843879 4.281336 2.199039 5.305345 1.106517 6.700534 10.877413 8.938960 11.424713 11.844131 12.806782 13.183516 13.627617 11.350274 3.167287 2.616004 4.827126 4.474171 3.108751 2.548319 5.233730 5.442606 0.000000 6.984234 10.244487 9.991021 7.736923 9.494111 2.840065 4.275818 2.198108 5.305349 1.106444 6.657243 10.852575 9.124689 11.224726 11.956327 12.599005 13.255554 13.552631 10.826816 2.613427 3.160856 4.476871 4.807044 2.548312 3.108461 5.539513 5.153916 1.786127 0.000000 7.601010 10.698651 10.496344 8.334734 9.999367 3.537654 4.770597 2.203132 6.086086 1.105395 7.313236 11.309609 9.655520 11.659259 12.389985 12.997050 13.656827 13.938865 11.245334 3.816592 3.816835 4.950483 4.927256 2.528008 2.530302 6.291217 6.223165 1.786892 1.786886 0.000000 3.237848 5.628771 2.416263 1.023263 3.251555 4.905925 3.814973 6.200712 2.598051 7.390298 2.091665 4.527151 2.054616 5.665358 5.046973 6.954549 6.461208 7.291940 7.001616 5.302165 4.745740 4.424780 3.767213 6.601137 6.163200 2.215337 3.284852 7.325533 7.696543 8.303367 0.000000 1.867294 2.159180 3.251673 2.470880 1.041038 6.183512 4.691604 7.155289 3.970037 8.604610 2.458449 2.108312 2.062550 2.543376 3.416658 3.950894 4.557195 4.771922 3.527624 6.425936 6.633288 4.443136 4.746020 7.001696 7.190772 4.585980 4.383880 8.968421 8.813723 9.338097 3.478449 0.000000 5.419705 4.543348 2.223101 4.194540 2.764909 9.048545 7.635413 10.130961 6.646248 11.526749 5.291890 2.164431 2.764340 3.438880 1.091611 3.932024 2.189362 3.449090 5.860185 9.434895 9.126290 7.766090 7.403396 10.237548 9.952967 6.683390 7.192472 11.624450 11.867535 12.309901 4.565228 3.788971 0.000000 6.225717 2.781819 6.441544 6.935054 4.592959 10.587594 9.087188 11.317999 8.568363 12.814373 7.081017 3.463247 5.888176 2.179272 3.934589 1.094116 3.438449 2.179127 2.603094 10.788128 11.165125 8.572418 9.042428 10.914842 11.285250 9.217632 8.867988 13.326058 13.009497 13.390204 7.844434 4.633170 5.026139 0.000000 7.364904 5.311410 4.737979 6.582648 4.677379 11.333430 9.858109 12.327570 8.963369 13.779693 7.517217 3.436228 5.138513 3.910912 2.170443 3.441447 1.095044 2.176793 6.216519 11.699399 11.508245 9.828154 9.611035 12.311111 12.128336 9.115553 9.457979 13.958788 14.116030 14.504926 7.052692 5.531208 2.514898 4.344267 0.000000 7.675846 4.664733 6.383168 7.653809 5.348983 11.979745 10.454135 12.831505 9.743771 14.334867 8.219707 3.934484 6.318959 3.430798 3.447660 2.175693 2.180196 1.095239 4.985710 12.268292 12.372800 10.155973 10.287020 12.596463 12.696365 10.159886 10.142961 14.697508 14.608160 14.973505 8.371885 5.843669 4.357740 2.502035 2.514624 0.000000 5.205288 2.128331 6.878500 6.600992 4.622600 9.431428 8.053067 10.123219 7.628935 11.539112 6.304101 4.110939 5.971250 2.787592 5.154740 2.903837 5.208370 4.261198 1.107267 9.443344 10.160573 7.349927 8.250741 9.580960 10.285917 8.474924 7.701244 12.172465 11.576690 12.105694 7.601520 4.168408 6.145936 2.402393 6.241021 4.790322 0.000000 5.198284 2.128001 6.866327 6.591372 4.611247 9.223510 7.788502 9.719188 7.624611 11.200485 6.297111 4.097264 5.959937 2.777227 5.137577 2.893044 5.190650 4.246320 1.107234 9.425090 9.964079 7.072614 7.767524 9.157308 9.708457 8.457669 7.922228 11.843902 11.391734 11.655891 7.591317 4.159190 6.127946 2.399130 6.222183 4.776601 1.810587 0.000000 4.175031 2.045626 6.822576 6.011718 4.451578 8.046560 6.719698 8.577105 6.572523 9.986459 5.405382 4.423922 5.719557 3.333308 5.720829 3.979648 6.111997 5.387222 1.099575 8.090264 8.869971 5.895833 6.920160 7.952306 8.741486 7.523754 6.682938 10.688231 10.046856 10.479203 7.033757 3.680486 6.588181 3.698095 7.200760 6.080437 1.806082 1.806463 0.000000 C14H20N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:10,19,8,6,7,17,18,15,16,9,12,14,11,13,5,4,1,3,2/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:39O1OO1NNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s4s9;s5;s3s4s5;s2s12;s12;s14;s15;s16s17;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s5;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7871014 0.1272034 0.1122270 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= 11935 NPrTT= 60490 LenC2= 9638 LenP2D= 30115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.23D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 214 214 214 214 214 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -879.111626211539 -878.903847111080 0.207779100459 -879.410085190150 -0.506238079070 -879.504555164979 -0.094469974829 -879.564686940502 -0.060131775523 -879.577326619522 -0.012639679020 -879.578697064495 -0.001370444973 -879.578796330756 -0.000099266261 -879.578839829440 -0.000043498685 -879.579031813187 -0.000191983747 -879.579031546872 0.000000266315 -879.579032112176 -0.000000565304 -879.579032174251 -0.000000062075 -879.579032212951 -0.000000038700 -879.579032215392 -0.000000002441 -879.579032215502 -0.000000000110 -879.579032215514 -0.000000000012 -879.579032215526 -0.000000000012 -879.579032216 18 8.752714902632e+02 -4.774590986201e+03 1.658277567929e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037534. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 4.15D+02 1.03D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.70D+02 3.02D+00. 117 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 5.77D-01 8.71D-02. 117 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 3.35D-04 1.69D-03. 70 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 3.49D-08 2.21D-05. 9 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 4.18D-12 2.35D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.10D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 549 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.030 -0.357 189.893 -14.560 -5.266 104.378 393.382 -4.297 395.085 -34.054 -21.134 166.731 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2334.700S Tue Jan 9 22:41:07 2018 -18.79675 -18.75941 -18.74174 -14.05361 -14.03210 -10.03810 -10.02593 -9.96386 -9.95353 -9.94831 -9.92211 -9.90515 -9.90366 -9.90151 -9.89721 -9.89604 -9.89515 -9.89468 -9.88425 -0.98233 -0.97312 -0.95836 -0.86508 -0.85027 -0.76720 -0.73890 -0.70102 -0.68804 -0.67524 -0.64208 -0.63148 -0.59733 -0.57735 -0.54570 -0.54198 -0.52218 -0.52023 -0.49796 -0.47876 -0.45664 -0.44825 -0.43352 -0.41835 -0.41555 -0.41317 -0.40385 -0.39592 -0.38853 -0.37949 -0.37806 -0.37079 -0.36655 -0.35899 -0.35363 -0.34243 -0.33166 -0.33073 -0.31835 -0.31074 -0.30034 -0.29378 -0.28666 -0.28513 -0.28274 -0.27619 -0.27259 -0.24537 -0.23206 -0.21933 -0.20818 -0.18067 -0.06733 -0.02888 -0.02135 0.02301 0.03624 0.04940 0.08108 0.08428 0.09032 0.09990 0.10205 0.11633 0.11757 0.12221 0.12868 0.13532 0.14183 0.14450 0.14949 0.15663 0.16038 0.16662 0.16786 0.16974 0.17123 0.17456 0.17590 0.18500 0.19252 0.19382 0.20156 0.20923 0.22337 0.22552 0.22968 0.23051 0.24005 0.24645 0.25084 0.25522 0.26488 0.27088 0.27690 0.28428 0.28671 0.29153 0.29450 0.30153 0.30397 0.30717 0.31571 0.32521 0.32922 0.34053 0.34600 0.35168 0.35762 0.37025 0.37522 0.37858 0.38655 0.38910 0.39830 0.40807 0.41510 0.42318 0.42554 0.43417 0.43577 0.43931 0.44762 0.45611 0.46892 0.48073 0.48634 0.49102 0.50212 0.50968 0.52390 0.55172 0.55942 0.57415 0.60747 0.60942 0.61764 0.62914 0.63434 0.65172 0.67485 0.70768 0.71235 0.74726 0.76205 0.77477 0.77725 0.80056 0.81505 0.82422 0.82927 0.85376 0.88004 0.88593 0.90585 0.92025 0.93861 0.94266 0.95858 0.97231 0.98582 0.99234 0.99356 1.01634 1.02575 1.03872 1.04273 1.04694 1.06267 1.07505 1.07969 1.08412 1.12196 1.13476 1.13722 1.16145 1.17499 1.18177 1.20224 1.20650 1.22752 1.29246 1.31922 1.33487 1.37911 1.39228 1.44491 1.46301 1.52410 1.68527 1.71384 1.79201 22.28314 22.40339 22.41323 22.51285 22.52253 22.55668 22.58427 22.59172 22.62861 22.65727 22.66782 22.67122 22.68087 22.78126 31.45265 31.52322 41.53483 41.55219 41.56021 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.272624 -0.301863 -0.285433 -0.442937 -0.474089 -0.335444 -0.361484 -0.356018 -0.535865 -0.692336 0.232594 0.319238 0.222507 0.177659 -0.314228 -0.325858 -0.240476 -0.248173 -0.528206 0.188271 0.186233 0.236640 0.201983 0.199661 0.197134 0.216756 0.239805 0.209662 0.210545 0.218695 0.341488 0.429388 0.304077 0.238023 0.225878 0.223861 0.222186 0.222142 0.250610 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C C C C C C C C C -0.272624 -0.301863 -0.285433 -0.101448 -0.044702 0.039059 0.077139 0.040777 -0.079304 -0.053434 0.232594 0.319238 0.222507 0.177659 -0.010151 -0.087835 -0.014598 -0.024312 0.166731 0.00000 9.25439536e-01 9.41144800e-01 -1.29136200e-01 2.66030048e+02 -3.56761206e-01 1.89893369e+02 -1.45602205e+01 -5.26627048e+00 1.04377905e+02 -13.8779 -3.3420 -0.0014 -0.0011 -0.0008 4.6710 6.4243 25.0901 34.4730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.0229 24.5130 34.2547 41.4396 71.8393 83.3635 94.2521 101.0567 114.7880 127.2502 153.8656 164.2166 196.8255 204.1308 230.8745 242.4826 250.6690 261.0452 304.9299 322.3071 363.8102 402.0977 422.5076 462.6400 484.4823 511.2556 559.8701 569.0822 589.6349 662.2369 677.6155 724.9018 726.1190 734.2215 740.5341 753.2975 756.0841 773.0756 840.4342 844.7486 853.7635 894.4474 934.4726 939.1438 941.5144 961.0361 977.2251 982.4240 995.8608 1010.9537 1043.4162 1057.1948 1078.1140 1093.6136 1111.9408 1115.9546 1116.3442 1152.2461 1174.1895 1175.5480 1196.3920 1205.5458 1224.9335 1245.4321 1262.7672 1266.7672 1289.8815 1292.3840 1302.2190 1313.8883 1345.3046 1356.7361 1391.1652 1395.1888 1421.0463 1433.0034 1448.7635 1450.0211 1466.0814 1467.8280 1470.4480 1470.8347 1478.0988 1480.7089 1488.3613 1490.9569 1536.8552 1592.9090 1607.5430 1622.1640 1662.5363 2954.5683 2962.6250 2970.9395 2972.9212 2979.4998 2986.6856 2996.5234 3024.4853 3035.7941 3051.3158 3062.2819 3069.7888 3073.2700 3129.4494 3134.4582 3152.6165 3168.5023 3192.1117 3228.4029 3538.9753 3.1128 2.7676 2.7862 6.1431 4.1635 3.6514 3.0275 2.6754 3.0336 2.7522 4.9980 4.8339 2.3904 3.9874 1.1206 1.8213 4.3329 3.0362 4.9615 4.1364 4.2019 5.4924 3.6068 3.3784 5.7719 5.3235 3.8669 4.9665 4.2071 1.7492 3.9854 3.7319 1.1155 3.5142 3.2747 1.2864 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