Gaussian 09 GINC-KIMIK2023 CBGUSER 000234108 EM64L-G09RevD.01 18-Dec-2017 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 238.17669999999987 0 1 AuxInfo=1/0/N:18,19,7,9,8,10,11,13,12,14,17,5,6,15,16,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,17.1/rA:34OON1CC3C3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s3s4;s1;s2;s4;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2870.inp" -scrdir="/scratch/" chk=000234108.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234108 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 16 16 14 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 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 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 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 18 18 18 19 19 19 15 18 16 19 17 5 6 17 20 7 9 8 10 11 21 12 22 13 23 14 24 15 25 16 26 15 27 16 28 29 30 31 32 33 34 1.3762 1.4483 1.3758 1.4484 1.155 1.5171 1.5176 1.4667 1.1321 1.4106 1.3979 1.4073 1.4002 1.3872 1.091 1.3889 1.0905 1.3997 1.0918 1.3976 1.0917 1.4127 1.0879 1.4117 1.0878 1.3986 1.0848 1.4004 1.0846 1.0936 1.0938 1.0981 1.0936 1.0981 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 5 5 5 6 6 17 4 4 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 1 1 11 2 2 12 1 1 1 29 29 30 2 2 2 32 32 33 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 18 19 6 17 20 17 20 20 7 9 9 8 10 10 11 21 21 12 22 22 13 23 23 14 24 24 15 25 25 16 26 26 15 27 27 16 28 28 11 13 13 12 14 14 29 30 31 30 31 31 32 33 34 33 34 34 117.8815 117.9218 111.2879 112.7379 107.596 109.2657 109.2131 106.569 117.9847 122.446 119.5651 119.6256 120.6019 119.7724 120.7072 119.7625 119.529 120.5398 120.1016 119.3584 120.8396 120.5886 118.5716 120.8117 119.7778 119.4102 118.692 121.8556 119.4523 118.7162 121.814 119.4696 118.5925 119.7149 121.6926 118.465 119.8818 121.6532 112.6163 125.7831 121.6005 112.6137 125.6916 121.6946 110.3451 110.3579 101.7235 112.0098 110.9885 110.9664 110.3402 101.716 110.3408 110.9949 112.0303 110.9658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A57 A58 3 3 17 17 4 4 23 23 -1 -2 180.9388 estimate D2E/DX2|estimate D2E/DX2 180.0527 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 18 18 15 15 15 19 19 16 16 16 6 6 17 17 20 20 5 5 17 17 20 20 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 21 21 6 6 22 22 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 18 18 18 16 16 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 11 13 29 30 31 12 14 32 33 34 7 9 7 9 7 9 8 10 8 10 8 10 11 21 11 21 13 23 13 23 12 22 12 22 14 24 14 24 15 25 15 25 16 26 16 26 15 27 15 27 16 28 16 28 1 13 1 13 2 14 2 14 1 11 1 11 2 12 2 12 179.4147 -0.7068 62.5293 -61.7982 -179.6245 -179.437 0.6565 -62.4273 179.7252 61.9108 75.1679 -104.0846 -161.6539 19.0935 -44.4417 136.3057 -128.5432 51.5857 106.3139 -73.5572 -9.8993 170.2296 -179.8026 -0.2322 -0.5277 179.0426 179.8853 -0.3118 0.6442 -179.553 179.9501 -0.2036 -0.1777 179.6686 179.9721 -0.2198 0.1011 179.9093 0.0744 -179.9877 -179.497 0.4409 0.1481 179.9738 -179.6993 0.1264 -0.302 179.6067 179.8912 -0.2 0.0014 -179.9717 -179.8075 0.2195 -179.8409 0.2748 0.2197 -179.6646 -179.9551 -0.0443 0.215 -179.8742 179.969 -0.1627 0.0621 179.9305 179.8684 -0.0302 -0.1591 179.9423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9052 LenP2D= 29463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.67D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00208 0.01051 0.01053 0.01416 0.01519 0.01933 0.02002 0.02004 0.02011 0.02014 0.02022 0.02059 0.02062 0.02089 0.02092 0.02098 0.02103 0.02104 0.02107 0.02113 0.02128 0.02149 0.02159 0.05674 0.06176 0.07809 0.08684 0.09920 0.09959 0.10600 0.10607 0.11009 0.15483 0.15982 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16010 0.16039 0.16082 0.16760 0.19056 0.22004 0.22086 0.22971 0.23032 0.23708 0.24002 0.24213 0.24820 0.25000 0.25030 0.25646 0.26777 0.30234 0.30444 0.31262 0.32664 0.33890 0.33917 0.34236 0.34382 0.34391 0.34400 0.34630 0.34679 0.34746 0.34901 0.35062 0.35102 0.35432 0.35622 0.36185 0.38463 0.39462 0.40551 0.41046 0.41551 0.42211 0.43849 0.44520 0.45063 0.45276 0.45687 0.45893 0.47141 0.48457 0.49838 0.52827 1.25047 RFO step: Lambda=-1.20491545D-07. 1 2 3 0.00237472 0.00000263 0.00000000 0.00000171 0.00000015 0.00000015 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 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 2.65029 2.76871 2.64878 2.76975 2.25497 2.91554 2.91393 2.79911 2.09843 2.68611 2.66627 2.67833 2.67063 2.65215 2.07188 2.65904 2.07308 2.67464 2.07115 2.66642 2.07145 2.68221 2.06763 2.67802 2.06737 2.67376 2.06747 2.68094 2.06731 2.09280 2.09273 2.07822 2.09271 2.07811 2.09240 2.04989 2.05211 1.97982 1.95536 1.88281 1.92148 1.86794 1.84907 2.06628 2.14764 2.06912 2.10087 2.11001 2.07227 2.11199 2.08847 2.08265 2.11100 2.09144 2.08074 2.11482 2.09242 2.07594 2.11409 2.08666 2.08242 2.09238 2.12073 2.07006 2.09017 2.12139 2.07162 2.08607 2.08052 2.11659 2.08499 2.08410 2.11409 2.01242 2.17880 2.09197 2.01407 2.17527 2.09384 1.94282 1.94292 1.83474 1.91264 1.91475 1.91455 1.94286 1.83383 1.94257 1.91450 1.91375 1.91483 3.15208 3.13722 3.14076 -0.00134 1.06939 -1.07016 3.14130 -3.13126 0.01150 -1.07549 3.13660 1.06526 0.95562 -2.20430 -3.13882 -0.01555 -1.11028 2.01298 -2.21649 0.93405 1.85994 -1.27271 -0.14202 3.00853 3.12253 -0.03253 -0.00157 3.12656 -3.12616 0.01420 -0.00293 3.13743 -3.13666 0.00221 -0.00383 3.13504 3.13334 -0.01519 0.00055 3.13520 0.00366 -3.14077 -3.12451 0.01425 0.00461 -3.13994 -3.13427 0.00436 0.00527 -3.13976 -3.13510 0.00305 0.00189 -3.14025 -3.13278 0.00827 3.13983 -0.00127 0.00099 -3.14012 3.14062 -0.00209 0.00190 -3.14081 3.13901 -0.00312 0.00093 -3.14120 3.13925 -0.00112 -0.00179 3.14103 0.00011 -0.00003 0.00009 -0.00004 -0.00012 0.00002 -0.00001 -0.00002 0.00001 -0.00005 0.00002 -0.00004 0.00001 0.00005 0.00000 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00008 0.00002 0.00002 0.00004 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00023 -0.00005 0.00023 -0.00006 -0.00006 0.00013 -0.00009 0.00000 0.00002 -0.00012 0.00012 -0.00008 0.00003 0.00013 -0.00001 0.00013 -0.00002 -0.00008 -0.00001 -0.00009 0.00000 -0.00014 -0.00001 -0.00013 -0.00002 0.00003 -0.00003 0.00006 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00008 0.00012 -0.00036 -0.00003 0.00020 0.00032 0.00000 -0.00012 0.00002 0.00006 -0.00007 0.00003 -0.00003 0.00001 0.00002 0.00018 -0.00020 -0.00004 0.00011 -0.00007 0.00005 -0.00004 -0.00001 0.00003 -0.00007 0.00004 0.00001 -0.00016 0.00015 0.00000 -0.00012 0.00012 -0.00001 -0.00005 0.00007 -0.00004 -0.00002 0.00007 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00005 0.00005 0.00006 -0.00010 -0.00003 -0.00002 0.00003 0.00008 0.00008 -0.00003 -0.00010 -0.00005 0.00000 0.00003 -0.00015 -0.00021 -0.00011 -0.00006 -0.00009 0.00009 0.00000 -0.00013 -0.00016 -0.00018 -0.00106 -0.00059 -0.00094 -0.00047 -0.00098 -0.00051 0.00290 0.00221 0.00296 0.00227 0.00293 0.00225 0.00053 0.00050 0.00008 0.00005 -0.00062 -0.00060 -0.00015 -0.00012 -0.00064 -0.00063 0.00003 0.00004 0.00064 0.00069 -0.00004 0.00001 0.00012 -0.00001 0.00015 0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00005 -0.00007 -0.00031 -0.00026 -0.00018 -0.00013 -0.00014 -0.00005 -0.00015 -0.00006 0.00025 0.00020 0.00027 0.00021 0.00013 0.00004 0.00016 0.00006 0.00005 -0.00005 0.00002 -0.00009 -0.00005 0.00003 0.00002 -0.00010 0.00002 -0.00003 -0.00003 -0.00004 0.00002 0.00003 0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00001 -0.00001 -0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00005 -0.00013 -0.00011 0.00008 -0.00008 0.00009 0.00006 -0.00002 -0.00006 0.00006 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00005 -0.00008 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00004 -0.00006 0.00011 -0.00005 -0.00002 0.00007 0.00000 0.00001 -0.00001 -0.00003 0.00006 -0.00003 0.00000 -0.00002 0.00002 0.00004 -0.00011 0.00007 0.00003 0.00005 0.00002 0.00002 -0.00006 -0.00006 0.00007 -0.00001 0.00001 -0.00004 0.00001 -0.00004 -0.00011 -0.00006 -0.00005 -0.00011 0.00004 -0.00004 -0.00001 -0.00028 0.00016 0.00004 0.00006 0.00011 -0.00008 -0.00027 0.00001 -0.00018 -0.00003 -0.00022 0.00040 0.00057 0.00031 0.00049 0.00027 0.00044 -0.00029 -0.00031 -0.00011 -0.00013 0.00041 0.00020 0.00022 0.00001 0.00014 -0.00010 -0.00004 -0.00027 -0.00008 0.00006 0.00010 0.00023 -0.00005 0.00010 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-0.00007 -0.00009 -0.00009 -0.00011 -0.00002 -0.00020 -0.00031 -0.00007 -0.00009 -0.00010 -0.00019 0.00016 -0.00009 -0.00010 -0.00007 -0.00114 -0.00086 -0.00094 -0.00066 -0.00101 -0.00073 0.00329 0.00278 0.00327 0.00276 0.00320 0.00269 0.00024 0.00018 -0.00003 -0.00009 -0.00021 -0.00040 0.00007 -0.00012 -0.00051 -0.00072 -0.00001 -0.00023 0.00056 0.00075 0.00006 0.00025 0.00008 0.00008 0.00012 0.00013 -0.00003 -0.00002 0.00019 0.00020 -0.00016 -0.00024 0.00003 -0.00004 -0.00007 -0.00014 -0.00026 -0.00033 -0.00027 -0.00016 -0.00027 -0.00016 0.00035 0.00001 0.00034 0.00001 0.00032 0.00020 0.00040 0.00028 -0.00033 0.00004 -0.00026 0.00011 2.65057 2.76860 2.64904 2.76960 2.25487 2.91571 2.91386 2.79902 2.09847 2.68596 2.66636 2.67820 2.67069 2.65231 2.07187 2.65921 2.07305 2.67456 2.07113 2.66634 2.07144 2.68203 2.06759 2.67785 2.06733 2.67378 2.06743 2.68095 2.06728 2.09280 2.09273 2.07823 2.09271 2.07812 2.09240 2.05001 2.05209 1.97935 1.95541 1.88293 1.92189 1.86800 1.84893 2.06624 2.14776 2.06905 2.10091 2.10997 2.07227 2.11204 2.08870 2.08237 2.11098 2.09155 2.08065 2.11486 2.09237 2.07595 2.11413 2.08656 2.08248 2.09236 2.12051 2.07032 2.09013 2.12125 2.07181 2.08606 2.08048 2.11664 2.08491 2.08414 2.11413 2.01244 2.17875 2.09199 2.01409 2.17515 2.09394 1.94290 1.94303 1.83482 1.91256 1.91465 1.91447 1.94297 1.83389 1.94265 1.91444 1.91365 1.91473 3.15197 3.13720 3.14056 -0.00166 1.06931 -1.07025 3.14119 -3.13146 0.01166 -1.07557 3.13649 1.06519 0.95448 -2.20517 -3.13975 -0.01621 -1.11129 2.01225 -2.21320 0.93684 1.86320 -1.26995 -0.13882 3.01121 3.12277 -0.03234 -0.00160 3.12647 -3.12637 0.01380 -0.00286 3.13731 -3.13717 0.00148 -0.00384 3.13481 3.13390 -0.01445 0.00061 3.13545 0.00373 -3.14069 -3.12439 0.01438 0.00458 -3.13996 -3.13408 0.00456 0.00511 -3.14000 -3.13507 0.00301 0.00182 -3.14039 -3.13304 0.00794 3.13957 -0.00143 0.00071 -3.14029 3.14096 -0.00208 0.00224 -3.14080 3.13933 -0.00292 0.00132 -3.14092 3.13892 -0.00108 -0.00205 3.14114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000021 0.008946 0.002375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.580182e-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 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 18 18 18 19 19 19 15 18 16 19 17 5 6 17 20 7 9 8 10 11 21 12 22 13 23 14 24 15 25 16 26 15 27 16 28 29 30 31 32 33 34 1.4025 1.4651 1.4017 1.4657 1.1933 1.5428 1.542 1.4812 1.1104 1.4214 1.4109 1.4173 1.4132 1.4035 1.0964 1.4071 1.097 1.4154 1.096 1.411 1.0962 1.4194 1.0941 1.4171 1.094 1.4149 1.0941 1.4187 1.094 1.1075 1.1074 1.0997 1.1074 1.0997 1.1073 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 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 15 16 5 5 5 6 6 17 4 4 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 1 1 11 2 2 12 1 1 1 29 29 30 2 2 2 32 32 33 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 18 19 6 17 20 17 20 20 7 9 9 8 10 10 11 21 21 12 22 22 13 23 23 14 24 24 15 25 25 16 26 26 15 27 27 16 28 28 11 13 13 12 14 14 29 30 31 30 31 31 32 33 34 33 34 34 117.4499 117.577 113.4355 112.0341 107.8773 110.0928 107.0251 105.9441 118.3889 123.051 118.5521 120.3708 120.8948 118.7325 121.0083 119.6605 119.3268 120.9516 119.8305 119.2177 121.1705 119.8868 118.9427 121.1282 119.5566 119.314 119.8847 121.5092 118.6059 119.7579 121.5466 118.6953 119.5229 119.2052 121.2716 119.4612 119.4101 121.1287 115.3034 124.8358 119.8608 115.3978 124.6341 119.9681 111.3151 111.3213 105.1229 109.5864 109.7069 109.6958 111.3179 105.0706 111.301 109.6929 109.6496 109.7115 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A57 3 17 4 23 -1 180.6011 -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 18 18 15 15 15 19 19 16 16 16 6 6 17 17 20 20 5 5 17 17 20 20 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 21 21 6 6 22 22 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 18 18 18 16 16 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 11 13 29 30 31 12 14 32 33 34 7 9 7 9 7 9 8 10 8 10 8 10 11 21 11 21 13 23 13 23 12 22 12 22 14 24 14 24 15 25 15 25 16 26 16 26 15 27 15 27 16 28 16 28 1 13 1 13 2 14 2 14 1 11 1 11 2 12 2 179.9525 -0.0769 61.2713 -61.3154 179.983 -179.4082 0.6591 -61.6209 179.7137 61.0349 54.7531 -126.2973 -179.8409 -0.8912 -63.6143 115.3353 -126.9955 53.5173 106.5664 -72.9208 -8.137 172.3758 178.908 -1.8637 -0.0897 179.1386 -179.1159 0.8134 -0.1679 179.7614 -179.7177 0.1263 -0.2195 179.6245 179.527 -0.8705 0.0316 179.634 0.2094 -179.9526 -179.0214 0.8166 0.2643 -179.9053 -179.5807 0.2497 0.302 -179.8951 -179.6279 0.175 0.1083 -179.923 -179.4951 0.4736 179.8992 -0.073 0.0565 -179.9157 179.9441 -0.1199 0.1088 -179.9551 179.8518 -0.1788 0.0531 -179.9776 179.8657 -0.0641 -0.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:18,19,7,9,8,10,11,13,12,14,17,5,6,15,16,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,17.1/rA:34OON1CC3C3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s3s4;s1;s2;s4;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.367171 0.000000 7.220785 7.000842 0.000000 5.669800 5.668548 2.621527 0.000000 4.155916 6.403191 3.506921 1.517114 0.000000 6.358588 4.152039 3.433205 1.517630 2.505324 0.000000 3.603821 6.646124 4.832753 2.509916 1.410572 3.178406 0.000000 7.401133 3.604532 4.328369 2.528877 3.645554 1.407296 3.981092 0.000000 3.708949 7.198585 3.564072 2.555686 1.397937 3.484961 2.426902 4.796409 0.000000 6.323687 3.706251 3.935750 2.535178 3.011431 1.400161 3.740380 2.428539 3.557394 0.000000 2.320571 7.619611 5.885860 3.798209 2.431515 4.438120 1.387152 5.289280 2.808800 4.737932 0.000000 8.276942 2.319380 5.411988 3.811246 4.794471 2.428129 5.036262 1.388871 5.853054 2.808360 6.234263 0.000000 2.470011 8.121035 4.896668 3.839570 2.433024 4.675890 2.811622 5.944600 1.399718 4.603723 2.454022 6.928471 0.000000 7.326066 2.470276 5.107342 3.824527 4.335950 2.432764 4.854889 2.814910 4.886956 1.397581 5.776918 2.455897 5.814093 0.000000 1.376247 8.297242 5.893942 4.302217 2.785819 5.044596 2.408627 6.132173 2.406020 5.090783 1.412684 7.076486 1.398570 6.193859 0.000000 8.228452 1.375836 5.725440 4.299990 5.056003 2.782381 5.390523 2.409563 5.872070 2.404172 6.432251 1.411710 6.855399 1.400407 7.087292 0.000000 6.444918 6.317841 1.154960 1.466655 2.484507 2.433743 3.757638 3.411738 2.870026 3.129264 4.897978 4.597214 4.258708 4.397640 5.081025 4.981370 0.000000 1.448281 10.303547 7.730206 6.580550 5.079735 7.307736 4.823688 8.472614 4.272087 7.117161 3.663504 9.339956 2.875024 8.123635 2.419873 9.168041 7.119410 0.000000 9.741828 1.448386 7.733979 6.571644 7.135063 5.076982 7.428035 4.824897 7.720844 4.269476 8.251726 3.662692 8.528301 2.874658 8.761344 2.420126 7.128126 10.545085 0.000000 6.068827 6.102655 3.133146 1.132115 2.149828 2.171567 2.674585 2.597962 3.347535 3.451104 4.016615 3.983399 4.507418 4.600256 4.752515 4.789285 2.092789 7.096369 7.170810 0.000000 4.466205 6.310979 5.228088 2.692822 2.169771 3.119906 1.091012 3.532188 3.414386 3.920027 2.146228 4.554053 3.902585 4.872449 3.400835 5.121870 4.096813 5.777385 7.241951 2.508091 0.000000 7.712414 4.464318 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8.470441 2.779505 7.340603 10.396624 1.107416 7.282903 6.417342 6.132002 8.323448 4.745707 7.812464 4.527431 9.414214 2.377795 10.052924 11.043008 11.055352 0.000000 11.009125 2.048344 8.842625 7.653810 8.313750 6.121695 8.234044 5.715480 9.291387 5.365413 9.131507 4.430652 10.105900 3.961540 10.032798 3.327489 8.231888 12.066558 1.099687 8.148815 7.655863 6.595968 9.590400 6.050776 9.318877 4.488826 10.935183 3.680475 11.746543 12.655564 12.760559 1.804559 0.000000 10.187841 2.133853 7.471402 6.646667 7.324361 5.192018 7.499365 5.119481 8.134483 4.223903 8.430116 4.090613 9.007940 2.876340 9.143676 2.775028 6.995250 11.107732 1.107252 7.306998 7.122505 6.118443 8.290900 4.749314 8.804188 4.516952 9.742182 2.385381 10.685145 11.639693 11.881705 1.810257 1.804631 0.000000 0.6460664 0.1729315 0.1516062 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= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8969 LenP2D= 29131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.60D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -822.504619822750 -822.574308787619 -0.069688964869 -822.675479993644 -0.101171206025 -822.254642457292 0.420837536352 -822.714294374471 -0.459651917179 -822.756360226582 -0.042065852112 -822.757654885513 -0.001294658931 -822.757736860507 -0.000081974993 -822.757748418717 -0.000011558210 -822.757752176184 -0.000003757467 -822.757853213688 -0.000101037504 -822.757853966686 -0.000000752998 -822.757853674920 0.000000291767 -822.757854033059 -0.000000358140 -822.757854046591 -0.000000013532 -822.757854047192 -0.000000000601 -822.757854047301 -0.000000000109 -822.757854047326 -0.000000000025 -822.757854047 18 8.195508951084e+02 -4.493156602352e+03 1.562500964039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.95356461e-01 1.72375431e+00 -2.25971088e-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 8 8 7 6 6 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 0.007475866 0.007616621 0.004363344 -0.010199191 0.003710699 0.003729593 -0.004386827 -0.065761978 -0.056546346 0.002784491 -0.009002009 0.013457651 0.000500691 -0.005705256 0.001215302 -0.000979000 -0.002403676 0.005182150 -0.005381336 -0.001694008 0.004823990 0.002570790 -0.004453680 0.004270247 -0.002550307 -0.004560121 -0.005797783 0.005899346 -0.000832528 -0.004830723 -0.001292920 -0.000551201 -0.000634056 0.000189141 0.000524433 -0.000884993 0.003088066 0.001393310 -0.003875814 -0.000394620 0.002261627 -0.003870461 -0.001236636 0.005179365 0.011150838 -0.005480460 -0.004848809 0.012136942 0.006131413 0.057149364 0.052327112 0.004368873 0.008259578 0.010012372 -0.010119110 -0.000190634 0.009114426 -0.002849176 0.005176404 -0.012225328 -0.002371552 -0.000522696 0.003093723 0.001420111 -0.002967058 0.002906357 -0.001289862 -0.003198881 -0.000883005 0.002082797 0.000352103 -0.001487457 0.002260314 0.002453500 0.001843207 -0.003450989 0.001048971 0.001624538 0.003691958 0.000251916 -0.004967054 -0.001187452 0.003906245 -0.004775760 -0.001063721 0.001675764 -0.009101327 0.004635581 -0.006055702 -0.005006481 0.004779255 0.000136164 -0.006780657 0.004162100 0.007238153 -0.004052519 -0.001389007 0.005069894 -0.006428341 -0.000418627 -0.000655873 -0.009103687 0.065761978 0.012526753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -822.768714597056 -822.769534270624 -0.000819673568 -822.769535683744 -0.000001413121 -822.769536894086 -0.000001210341 -822.769968352210 -0.000431458125 -822.769967250632 0.000001101579 -822.769968888318 -0.000001637687 -822.769969957525 -0.000001069207 -822.769970089682 -0.000000132157 -822.769970092448 -0.000000002766 -822.769970092840 -0.000000000393 -822.769970092974 -0.000000000134 -822.769970092964 0.000000000010 -822.769970093 13 8.186041244144e+02 -4.452901039464e+03 1.542922742274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 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 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 -18.798631 -18.797329 -14.012171 -9.972136 -9.969884 -9.960123 -9.955975 -9.955099 -9.946756 -9.924851 -9.924290 -9.916658 -9.915265 -9.914494 -9.913336 -9.913036 -9.912292 -9.910528 -9.909114 -0.974372 -0.972968 -0.837115 -0.796470 -0.781646 -0.739367 -0.693152 -0.688555 -0.683804 -0.667651 -0.637155 -0.619768 -0.565947 -0.562107 -0.539688 -0.532239 -0.489565 -0.487842 -0.466742 -0.451173 -0.444300 -0.426545 -0.418037 -0.417040 -0.408033 -0.407804 -0.406293 -0.385596 -0.384411 -0.374833 -0.369970 -0.354172 -0.346161 -0.341013 -0.336560 -0.321202 -0.318902 -0.300945 -0.295124 -0.289783 -0.285124 -0.283152 -0.279021 -0.275619 -0.236509 -0.233365 -0.202631 -0.194075 -0.051740 -0.046122 -0.038911 -0.032854 -0.007228 -0.000304 0.038064 0.039610 0.074915 0.085828 0.086021 0.087276 0.088903 0.093463 0.102462 0.124136 0.134042 0.136222 0.140021 0.147759 0.152605 0.157690 0.159833 0.163648 0.164257 0.168910 0.185038 0.185270 0.190168 0.194628 0.203262 0.212085 0.218965 0.226229 0.227025 0.251149 0.254277 0.261397 0.274902 0.279938 0.283288 0.290029 0.292178 0.292912 0.297423 0.300226 0.312110 0.318135 0.331537 0.337036 0.344386 0.347936 0.350549 0.360193 0.361193 0.366235 0.383708 0.388020 0.392128 0.393247 0.403286 0.406166 0.412557 0.419458 0.423140 0.427485 0.431605 0.439176 0.446775 0.458300 0.466009 0.473179 0.487374 0.491153 0.503661 0.516138 0.531905 0.540423 0.560313 0.585397 0.594875 0.614860 0.617757 0.619731 0.638275 0.641507 0.654466 0.661365 0.683438 0.714321 0.732257 0.742903 0.744805 0.776334 0.781131 0.784167 0.801729 0.809117 0.845294 0.857954 0.862178 0.873831 0.911076 0.919762 0.939556 0.962591 0.975835 0.979387 0.999392 1.018162 1.032324 1.040208 1.041269 1.043955 1.052261 1.066191 1.070778 1.082808 1.096462 1.108034 1.140359 1.155015 1.203318 1.212581 1.271465 1.294190 1.327438 1.377127 1.403968 1.413709 1.472683 1.497611 1.782264 1.786608 22.261288 22.347971 22.506749 22.507219 22.520043 22.547818 22.560649 22.572332 22.573814 22.624745 22.640068 22.702660 22.711507 22.719501 22.774376 22.783797 31.497889 41.553232 41.554844 29.116455 29.116473 22.047735 15.957148 15.957023 15.956356 15.958322 15.958325 15.948198 15.955224 15.955010 15.954881 15.954325 15.954474 15.954264 15.954611 15.954425 15.954434 15.954362 2.540225 2.539965 2.152511 1.554113 1.543320 1.593825 1.666677 1.595885 1.645068 1.654930 1.661064 1.716578 1.420794 1.459059 1.615668 1.582779 1.307991 1.285522 1.485915 1.338067 1.515045 1.432442 1.163847 1.163361 1.380754 1.200226 1.219562 1.224655 1.235944 1.354599 1.362241 1.532438 1.202757 1.206424 1.327017 1.494259 1.518170 1.867137 1.513279 1.704413 2.023924 1.840437 1.610894 1.569647 1.133247 1.150292 1.727278 1.705772 1.345358 1.483578 1.598372 1.613542 1.803577 1.837805 1.893757 1.900519 1.430949 1.514137 1.313667 1.311235 1.381439 1.277148 1.557462 1.314216 1.277656 1.474407 1.315023 1.347906 1.457940 1.427378 1.531649 1.189966 1.190318 1.799844 1.594841 1.578528 1.453253 1.392041 1.472123 1.232348 1.231255 1.119609 1.117165 1.431106 1.425807 1.555633 1.432902 1.657450 1.754357 1.337971 1.922368 2.042055 1.486081 1.423702 1.556321 1.568992 1.565769 1.604431 1.898736 1.740123 1.819194 1.462208 1.475532 1.582510 2.167774 1.846717 1.454104 1.864150 2.087193 1.709757 1.480818 2.039383 1.750925 2.040623 1.711035 1.897283 2.176658 1.731982 1.797883 1.869911 1.767905 2.047413 1.826494 1.839475 1.948298 2.118546 1.974473 2.092509 2.514457 2.571558 3.017006 3.062033 2.416852 2.182352 2.007982 2.102303 1.925661 2.405202 2.319378 2.333795 2.516209 2.538614 2.670521 2.731401 2.350712 3.563725 2.484321 2.946172 2.870639 2.787134 2.787452 2.700796 2.888110 2.923525 3.024284 2.928742 3.210339 2.933029 2.913481 2.730956 2.619178 2.541644 2.968417 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-0.16546 -0.04849 0.05173 0.14238 0.35427 0.20381 -0.00484 0.00212 -0.16728 0.06680 0.01349 0.00062 0.00882 0.01287 -0.00868 -0.00121 -0.00520 -0.00762 -0.01622 -0.00894 -0.00963 -0.00620 0.00249 0.04205 0.02367 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 N 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 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 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 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 N 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 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 1.13233 0.85936 0.94551 0.90161 1.03415 1.20530 1.18954 0.22061 0.40584 0.36994 1.13233 0.85936 0.94558 0.90149 1.10779 1.15299 1.16826 0.31673 0.32709 0.35138 1.16043 0.82962 0.95189 0.75444 0.82377 0.94800 0.93908 0.22624 0.18787 0.19602 1.17425 0.81392 0.72253 0.69496 0.89729 0.86483 0.90190 0.04494 0.08845 0.17419 1.17436 0.81395 0.74819 0.42736 0.85928 0.85516 0.87505 -0.05197 -0.03921 -0.08216 1.17436 0.81400 0.74939 0.40406 0.85980 0.84106 0.88951 -0.07751 0.00295 -0.16686 1.17438 0.81403 0.75082 0.55529 0.89806 0.85395 0.86382 0.13405 0.10905 0.20839 1.17439 0.81406 0.75162 0.55741 0.88679 0.84186 0.88432 0.10950 0.21915 0.18733 1.17438 0.81395 0.74811 0.59526 0.87511 0.87267 0.86655 0.07932 0.19531 0.18604 1.17438 0.81396 0.75020 0.57605 0.89871 0.82819 0.88637 0.13361 0.12868 0.17320 1.17434 0.81409 0.74886 0.55413 0.87889 0.88303 0.86593 0.07433 0.19635 0.16754 1.17434 0.81410 0.74868 0.55102 0.90672 0.83671 0.88453 0.13827 0.14225 0.15318 1.17431 0.81411 0.74499 0.53344 0.90354 0.86046 0.87427 0.15184 0.12032 0.18089 1.17431 0.81412 0.74640 0.53356 0.88646 0.86480 0.88663 0.06224 0.21843 0.15878 1.17448 0.81402 0.77635 0.32699 0.79764 0.82718 0.90160 -0.01658 0.06867 0.01288 1.17448 0.81403 0.77705 0.32533 0.77917 0.82663 0.91904 0.02585 0.05978 -0.01590 1.17466 0.81364 0.78539 0.35393 0.77648 0.86699 0.85590 0.22980 0.17789 0.16429 1.17435 0.81432 0.74838 0.68774 0.81756 0.97167 0.84586 0.13239 0.21288 0.13296 1.17435 0.81432 0.74844 0.68832 0.95826 0.84951 0.82728 0.21613 0.13602 0.12586 0.50499 0.23667 0.51501 0.24196 0.51585 0.24932 0.51320 0.23524 0.51408 0.24155 0.51147 0.23671 0.51129 0.23567 0.51522 0.24167 0.51526 0.24241 0.51165 0.26661 0.51156 0.26558 0.51294 0.24076 0.51167 0.26641 0.51285 0.24001 0.51152 0.26454 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 O O N C C 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 -0.264200 -0.262999 -0.017356 -0.377262 0.419981 0.509237 -0.361823 -0.426424 -0.406702 -0.363339 -0.357491 -0.349796 -0.358163 -0.345744 0.316766 0.314538 -0.198961 -0.538099 -0.538483 0.258338 0.243025 0.234829 0.251560 0.244377 0.251821 0.253035 0.243108 0.242333 0.221735 0.222856 0.246302 0.221916 0.247140 0.223942 0.00000 3.39508249e-01 1.52361035e+00 -7.46430838e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8629 3.8726 -0.1897 3.9721 -89.3125 -121.3198 -107.3542 -7.3887 -4.3213 -15.2685 16.6830 -15.3243 -1.3587 -7.3887 -4.3213 -15.2685 86.2333 49.3744 37.4896 -22.4567 54.5414 -78.5042 -0.7107 9.5628 36.0613 19.5658 -6092.4510 -1868.2204 -666.3542 -93.0215 27.5976 -88.0816 -201.2657 115.9934 -92.7047 -1309.8365 -1213.9555 -424.2764 -178.8074 58.1903 10.2040 0 -822.7699701 5.402E-9 4.122E-5 12.4033844,-11.3932468,-1.0101376,-5.4933514,-3.2128117,-11.3517637 C01 [X(C16H15N1O2)] 0.3395082 1.5236103 -0.0746431 @ 0.000090860 0.000052317 -0.000039770 -0.000080351 0.000080843 -0.000034364 0.000006694 0.000084182 0.000084837 -0.000038153 -0.000028176 -0.000035629 0.000000202 0.000037049 0.000041648 0.000002868 0.000009555 0.000036446 -0.000066928 -0.000084312 -0.000042185 0.000088985 -0.000018484 -0.000012950 0.000039755 0.000034791 -0.000022346 -0.000024237 0.000028236 -0.000005295 0.000102580 0.000053627 -0.000030922 -0.000085207 0.000076074 -0.000030391 -0.000002716 -0.000009779 -0.000010662 0.000003049 0.000010141 -0.000016236 -0.000130588 -0.000060732 0.000047818 0.000106931 -0.000114086 0.000020755 0.000007049 -0.000086356 -0.000041634 -0.000031316 0.000009924 0.000044652 0.000019288 -0.000041241 0.000042765 -0.000002271 -0.000016371 0.000009166 0.000011561 0.000023251 0.000007619 -0.000016049 0.000004571 -0.000004347 0.000001278 -0.000000034 0.000013520 -0.000001236 -0.000016745 0.000002752 -0.000023399 -0.000013481 0.000007186 0.000016014 -0.000009389 -0.000002247 -0.000008350 -0.000008717 0.000016923 0.000004104 -0.000008731 0.000003924 0.000010681 -0.000001237 0.000001190 0.000006432 0.000007858 -0.000003035 0.000007468 0.000000065 -0.000007978 -0.000009014 -0.000001661 -0.000015944 -0.000003028 0.000002783 -0.000017110 -0.000002955 0.000004263 -0.000008156 238.17669999999987 AuxInfo=1/0/N:18,19,7,9,8,10,11,13,12,14,17,5,6,15,16,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,17.1/rA:34OON1CC3C3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s3s4;s1;s2;s4;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000234108 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:18,19,7,9,8,10,11,13,12,14,17,5,6,15,16,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,17.1/rA:34OON1CC3C3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s3s4;s1;s2;s4;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4497.inp" -scrdir="/scratch/" chk=000234108-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 000234108 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 16 16 14 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 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 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| 0.000237 0.000066 0.080778 0.029576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.249827e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1268.6042122128 220 516 220 67 67 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 34 34 34 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 0 238.17669999999987 AuxInfo=1/0/N:18,19,7,9,8,10,11,13,12,14,17,5,6,15,16,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,17.1/rA:34OON1CC3C3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s3s4;s1;s2;s4;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.650582 0.000000 7.332066 7.149779 0.000000 5.782099 5.779437 2.674465 0.000000 4.242097 6.569400 3.558758 1.542838 0.000000 6.523536 4.238042 3.511393 1.541985 2.578842 0.000000 3.682658 6.535237 4.932627 2.546794 1.421426 3.089205 0.000000 7.565601 3.683679 4.425828 2.568347 3.719108 1.417310 3.937126 0.000000 3.763730 7.664504 3.569336 2.597210 1.410930 3.733676 2.434810 4.997186 0.000000 6.541812 3.759945 4.013222 2.571542 3.120043 1.413238 3.569315 2.435523 3.990684 0.000000 2.383938 7.586513 5.987040 3.851852 2.458771 4.422808 1.403459 5.298028 2.819036 4.669640 0.000000 8.479550 2.382629 5.523082 3.868711 4.895587 2.457660 4.953515 1.407101 6.148329 2.820565 6.217751 0.000000 2.497171 8.590780 4.927207 3.896223 2.461944 4.906654 2.823133 6.141605 1.415358 5.007614 2.452816 7.220419 0.000000 7.578068 2.497538 5.197603 3.875161 4.459065 2.459657 4.669960 2.824215 5.360426 1.411011 5.693247 2.455514 6.281180 0.000000 1.402473 8.555899 5.988233 4.384830 2.842961 5.185106 2.443229 6.265842 2.445154 5.293561 1.419366 7.249530 1.414891 6.426317 0.000000 8.487585 1.401677 5.851345 4.381420 5.197893 2.839467 5.264696 2.442886 6.301903 2.443917 6.392483 1.417146 7.282707 1.418692 7.321938 0.000000 6.546001 6.443510 1.193281 1.481227 2.507802 2.478118 3.818364 3.472616 2.874414 3.181789 4.966357 4.675147 4.289225 4.464590 5.158987 5.080730 0.000000 1.465138 10.763736 7.781103 6.670291 5.146405 7.526985 4.892898 8.680743 4.303829 7.465643 3.725645 9.634347 2.889422 8.551734 2.451119 9.578967 7.178177 0.000000 10.016090 1.465688 7.847849 6.657449 7.279857 5.143077 7.257021 4.894158 8.218818 4.299598 8.162300 3.725362 9.038106 2.889537 9.012618 2.452568 7.224383 11.043337 0.000000 6.181365 6.173809 3.164686 1.110439 2.159925 2.147899 2.838525 2.593753 3.259552 3.445713 4.154488 3.998097 4.466144 4.605368 4.822628 4.822314 2.081049 7.136448 7.221724 0.000000 4.546479 5.902660 5.358390 2.727951 2.182873 2.863097 1.096389 3.344107 3.430130 3.493166 2.163118 4.254363 3.919426 4.379235 3.433747 4.703042 4.176763 5.853014 6.749333 2.793308 0.000000 7.849117 4.547725 4.585935 2.768653 3.981058 2.181534 4.174636 1.097028 5.281585 3.432521 5.548308 2.165730 6.438632 3.921213 6.548930 3.433255 3.651578 8.982244 5.854647 2.332433 3.527231 0.000000 4.658321 7.979874 2.846376 2.819476 2.175558 4.017060 3.433008 5.308160 1.096007 4.245508 3.914994 6.473521 2.169302 5.631878 3.432588 6.611202 2.496358 4.953272 8.507909 3.520967 4.342899 5.583826 0.000000 5.977123 4.658680 3.854961 2.770537 2.914842 2.174200 3.524981 3.430527 3.423759 1.096164 4.416939 3.916705 4.340836 2.169571 4.769410 3.434960 3.145814 6.750672 4.954567 3.819349 3.765064 4.341113 3.613667 0.000000 2.561162 7.853052 7.014426 4.730797 3.458058 5.117726 2.184478 5.812226 3.912993 5.340049 1.094142 6.598942 3.434527 6.189549 2.167680 6.770676 5.952019 4.023104 8.415588 4.925663 2.512438 6.035893 5.008877 5.187670 0.000000 9.360475 2.562023 6.364879 4.755149 5.822102 3.456680 5.789164 2.188049 7.121194 3.914381 7.043074 1.094005 8.188982 3.437814 8.154321 2.166558 5.551801 10.566235 4.024540 4.692853 4.977596 2.515097 7.456603 5.010488 7.333221 0.000000 2.792310 9.486615 5.322079 4.766260 3.443069 5.819700 3.917018 7.104837 2.170560 5.833203 3.453282 8.183707 1.094059 7.103183 2.192253 8.185458 4.897887 2.590401 9.853251 5.359116 5.013318 7.410173 2.479592 5.050689 4.347700 9.175682 0.000000 7.846617 2.789295 5.833303 4.739731 5.136181 3.442875 5.331704 3.918064 5.855994 2.168808 6.184028 3.454126 6.648045 1.093973 6.795651 2.194111 5.209640 8.734201 2.586624 5.569120 5.146858 5.015076 6.096963 2.484905 6.650411 4.348746 7.380898 0.000000 2.133708 10.549122 7.560940 6.671885 5.197770 7.443073 5.122970 8.689694 4.228776 7.202530 4.095027 9.582617 2.875077 8.251192 2.774923 9.388787 7.047637 1.107462 10.708431 7.288970 6.121034 9.102282 4.746380 6.372086 4.520819 10.570009 2.383306 8.319636 0.000000 2.133755 11.240534 7.556148 6.666026 5.198233 7.710244 5.123732 8.861113 4.228687 7.797650 4.094844 9.928132 2.876731 8.988983 2.775312 9.988388 7.041588 1.107424 11.612102 7.042296 6.126258 9.060787 4.744538 7.098504 4.520591 10.849117 2.385638 9.256150 1.809731 0.000000 2.048612 11.526871 8.871599 7.663509 6.125692 8.461236 5.714781 9.567358 5.369866 8.373497 4.432296 10.471939 3.961639 9.389817 3.327429 10.393731 8.241612 1.099748 11.766453 8.093357 6.595048 9.865160 6.049663 7.679773 4.488883 11.377257 3.684229 9.532493 1.804802 1.804648 0.000000 9.369667 2.134189 8.042424 6.656114 7.046863 5.198502 6.885091 5.129600 7.937560 4.225836 7.637468 4.099499 8.607457 2.876161 8.470441 2.779506 7.340603 10.396624 1.107416 7.282903 6.417342 6.132002 8.323448 4.745707 7.812465 4.527431 9.414213 2.377795 10.052924 11.043007 11.055352 0.000000 11.009126 2.048344 8.842625 7.653810 8.313751 6.121695 8.234044 5.715480 9.291387 5.365413 9.131508 4.430653 10.105900 3.961540 10.032799 3.327490 8.231888 12.066559 1.099687 8.148816 7.655863 6.595968 9.590400 6.050777 9.318878 4.488827 10.935183 3.680475 11.746543 12.655564 12.760560 1.804559 0.000000 10.187842 2.133853 7.471401 6.646667 7.324361 5.192018 7.499365 5.119481 8.134483 4.223904 8.430117 4.090613 9.007940 2.876340 9.143676 2.775028 6.995250 11.107732 1.107252 7.306998 7.122505 6.118443 8.290900 4.749314 8.804189 4.516952 9.742181 2.385381 10.685144 11.639693 11.881705 1.810257 1.804631 0.000000 C16H15NO2 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 0 238.17669999999987 AuxInfo=1/0/N:18,19,7,9,8,10,11,13,12,14,17,5,6,15,16,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,17.1/rA:34OON1CC3C3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s3s4;s1;s2;s4;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6460664 0.1729315 0.1516062 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= 10440 NPrTT= 53745 LenC2= 8969 LenP2D= 29131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.60D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -822.535024136585 -822.586714844798 -0.051690708212 -822.664410912357 -0.077696067559 -822.366572285736 0.297838626620 -822.746103529489 -0.379531243752 -822.767580835398 -0.021477305910 -822.769484546299 -0.001903710900 -822.769631682435 -0.000147136137 -822.769638647737 -0.000006965302 -822.769932997637 -0.000294349900 -822.769931484755 0.000001512882 -822.769933755822 -0.000002271067 -822.769934011519 -0.000000255697 -822.769934129749 -0.000000118230 -822.769934137132 -0.000000007383 -822.769934137315 -0.000000000182 -822.769934137305 0.000000000010 -822.769934137328 -0.000000000023 -822.769934137 18 8.186043893457e+02 -4.452901265767e+03 1.542922730071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907179. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 4.08D+02 8.96D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.12D+02 1.83D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 6.86D-01 6.78D-02. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 5.99D-04 2.52D-03. 70 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.12D-07 3.58D-05. 12 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 8.53D-12 2.46D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.51D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 493 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.057 -4.497 165.947 18.286 -4.003 143.739 388.579 -9.577 313.485 56.355 -24.185 297.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2381.200S 2017-12-18T19:20:14.000+01:00 -18.79864 -18.79734 -14.01216 -9.97214 -9.96987 -9.96012 -9.95598 -9.95510 -9.94675 -9.92485 -9.92428 -9.91666 -9.91527 -9.91450 -9.91333 -9.91303 -9.91228 -9.91053 -9.90911 -0.97438 -0.97297 -0.83711 -0.79646 -0.78163 -0.73936 -0.69316 -0.68856 -0.68381 -0.66765 -0.63716 -0.61977 -0.56595 -0.56211 -0.53969 -0.53224 -0.48955 -0.48783 -0.46674 -0.45118 -0.44430 -0.42655 -0.41804 -0.41704 -0.40803 -0.40781 -0.40629 -0.38561 -0.38442 -0.37484 -0.36997 -0.35417 -0.34616 -0.34101 -0.33656 -0.32120 -0.31890 -0.30094 -0.29512 -0.28978 -0.28513 -0.28315 -0.27902 -0.27562 -0.23652 -0.23337 -0.20263 -0.19408 -0.05174 -0.04612 -0.03892 -0.03286 -0.00722 -0.00029 0.03806 0.03961 0.07492 0.08583 0.08602 0.08728 0.08892 0.09348 0.10246 0.12414 0.13404 0.13621 0.14002 0.14775 0.15260 0.15769 0.15983 0.16365 0.16425 0.16891 0.18503 0.18527 0.19016 0.19463 0.20325 0.21207 0.21897 0.22623 0.22702 0.25113 0.25429 0.26139 0.27487 0.27995 0.28329 0.29003 0.29217 0.29291 0.29743 0.30023 0.31213 0.31812 0.33153 0.33703 0.34438 0.34792 0.35056 0.36017 0.36122 0.36630 0.38369 0.38805 0.39215 0.39326 0.40327 0.40617 0.41255 0.41946 0.42315 0.42751 0.43159 0.43921 0.44679 0.45831 0.46602 0.47319 0.48737 0.49115 0.50367 0.51613 0.53191 0.54042 0.56030 0.58541 0.59486 0.61484 0.61775 0.61974 0.63828 0.64147 0.65448 0.66133 0.68342 0.71432 0.73225 0.74290 0.74481 0.77632 0.78113 0.78417 0.80173 0.80912 0.84528 0.85795 0.86218 0.87382 0.91108 0.91977 0.93955 0.96259 0.97583 0.97938 0.99940 1.01815 1.03231 1.04021 1.04127 1.04395 1.05221 1.06619 1.07077 1.08279 1.09645 1.10802 1.14035 1.15502 1.20331 1.21257 1.27146 1.29418 1.32743 1.37712 1.40396 1.41372 1.47269 1.49761 1.78226 1.78661 22.26129 22.34798 22.50674 22.50721 22.52004 22.54782 22.56065 22.57234 22.57382 22.62475 22.64007 22.70267 22.71151 22.71951 22.77438 22.78380 31.49791 41.55322 41.55484 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 O O N C C 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 -0.264180 -0.262974 -0.017391 -0.377377 0.419943 0.509124 -0.361857 -0.426430 -0.406595 -0.363162 -0.357475 -0.349768 -0.358088 -0.345749 0.316721 0.314469 -0.198871 -0.538153 -0.538528 0.258369 0.243026 0.234815 0.251531 0.244336 0.251806 0.253020 0.243106 0.242349 0.221754 0.222872 0.246309 0.221939 0.247146 0.223960 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 N C C C C C C C C C C C C C C C C -0.264180 -0.262974 -0.017391 -0.119008 0.419943 0.509124 -0.118831 -0.191614 -0.155064 -0.118826 -0.105668 -0.096747 -0.114982 -0.103400 0.316721 0.314469 -0.198871 0.152783 0.154517 0.00000 -3.41002519e-01 -1.51159708e+00 -2.03537379e-01 2.45057013e+02 -4.49749013e+00 1.65947385e+02 1.82859638e+01 -4.00260324e+00 1.43738911e+02 -3.8939 -0.0003 0.0002 0.0003 3.2197 10.9558 17.6534 24.5838 36.2496 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1773 24.5757 36.2079 67.1630 93.7493 103.0349 110.7462 145.2908 159.3913 193.6752 223.1957 232.7913 244.1180 282.3183 307.0842 327.1008 348.3057 393.2305 413.2959 414.4004 426.4710 475.0971 493.4119 510.4377 535.8861 569.3090 580.7460 627.4903 631.2551 708.3865 729.2458 753.3251 763.3289 800.6622 815.9946 823.0738 829.6193 847.1883 857.3632 941.5078 950.4804 960.6972 968.8243 973.0163 987.4748 990.3651 1003.5829 1005.3021 1111.9676 1112.2850 1112.4273 1119.0772 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