Gaussian 09 GINC-KIMIK2099 CBGUSER 000155440 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 331.0667999999998 0 1 AuxInfo=1/0/N:18,19,22,16,17,9,14,15,21,20,13,10,12,11,2,1,7,8,4,6,5,3/E:(1,2)(4,5)(9,10)(15,16)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:36ClClOO1O1O1NNCC3C3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s4s8s9;s5s7s8;s6s7;s8;s3s12;s3;s13;s13;s15;s15;s1s17;s2s16;s20s21;s9;s9;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13621.inp" -scrdir="/scratch/" chk=000155440.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000155440 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 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 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 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 12 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 21 22 20 21 14 15 10 11 12 9 11 12 10 11 13 10 23 24 14 16 17 25 26 18 19 27 21 28 20 29 30 31 32 33 34 35 22 22 36 1.7211 1.721 1.4133 1.424 1.2244 1.2252 1.2326 1.4418 1.4332 1.4059 1.3847 1.4005 1.4319 1.5032 1.0933 1.0933 1.5058 1.397 1.3969 1.093 1.095 1.5211 1.5212 1.0973 1.3948 1.0862 1.3949 1.0864 1.0956 1.0948 1.0955 1.0942 1.0952 1.0956 1.3948 1.3949 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 9 9 11 10 10 11 7 7 7 10 10 23 4 4 8 5 5 7 6 6 7 8 8 16 3 3 3 12 12 25 3 3 3 18 18 19 13 13 21 13 13 20 15 15 15 30 30 31 15 15 15 33 33 34 1 1 17 2 2 16 20 20 21 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 15 11 12 12 11 13 13 10 23 24 23 24 24 8 9 9 7 8 8 7 14 14 16 17 17 12 25 26 25 26 26 18 19 27 19 27 27 21 28 28 20 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 22 22 16 22 22 21 36 36 111.8356 110.5782 119.0072 130.4144 110.6356 124.6814 124.682 103.13 109.983 109.94 111.2572 111.2635 110.9988 129.7954 121.4627 108.716 125.1366 127.8716 106.925 123.8452 120.3542 115.8005 120.1375 120.149 119.7135 109.503 111.1678 109.8781 105.8655 109.1642 111.1627 109.2177 109.2256 109.0406 111.8753 109.582 107.8514 120.1427 121.2071 118.6176 120.142 121.1914 118.6307 110.7726 111.9599 111.556 106.1399 108.3203 107.8597 111.4695 110.3559 110.851 108.6176 108.7211 106.6756 119.9925 120.0095 119.998 120.0064 119.9972 119.9964 120.0073 119.9961 119.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 14 11 11 11 12 12 12 9 9 12 12 9 9 11 11 11 11 13 13 10 10 13 13 10 10 11 11 7 7 23 23 24 24 6 6 6 7 7 7 8 8 17 17 8 8 16 16 3 3 3 19 19 19 27 27 27 3 3 3 18 18 18 27 27 27 13 13 28 28 13 13 29 29 1 1 17 17 2 2 16 16 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 14 14 14 15 15 15 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 12 25 26 18 19 27 10 23 24 10 23 24 5 8 5 8 6 14 6 14 4 9 4 9 5 7 5 7 16 17 16 17 4 8 4 8 4 8 3 25 26 3 25 26 21 28 21 28 20 29 20 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 2 22 2 22 1 22 1 22 21 36 21 36 20 36 20 36 179.9988 -63.3761 60.1059 59.9974 -177.3567 -59.7239 1.1038 -117.6443 119.8391 -179.0544 62.1975 -60.3191 175.9302 -1.2906 -3.8881 178.8911 0.1927 -179.6873 179.9982 0.1182 -178.3796 -0.243 1.9669 -179.8965 -176.1923 0.9284 3.4612 -179.4181 29.9968 -150.0127 -149.6089 30.3816 177.7931 -0.5285 -64.3493 117.3292 59.9827 -118.3388 0.4407 -119.4872 120.77 -179.6749 60.3972 -59.3455 -179.9906 2.1165 0.0188 -177.874 179.9895 2.2005 -0.02 -177.809 165.6595 -76.0778 44.9084 44.613 162.8757 -76.1381 -74.9539 43.3088 164.2951 178.4742 57.6887 -60.2697 -60.4838 178.7306 60.7722 60.0956 -60.6899 -178.6483 179.996 0.0005 -2.057 177.9475 -179.9597 0.0018 -2.1146 177.8469 179.9792 -0.0312 0.0177 -179.9927 179.9857 -0.0039 -0.0188 179.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 216 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 36 36 36 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= 14196 NPrTT= 71378 LenC2= 11281 LenP2D= 34912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.10D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00216 0.00397 0.00826 0.01023 0.01102 0.01274 0.01302 0.01500 0.01583 0.01675 0.01976 0.02135 0.02144 0.02151 0.02155 0.02156 0.02157 0.02161 0.02170 0.02642 0.03479 0.04305 0.04492 0.04951 0.05436 0.05518 0.05672 0.05722 0.05772 0.06601 0.07253 0.07596 0.07749 0.08837 0.10429 0.11317 0.14012 0.15649 0.15869 0.15991 0.15995 0.16000 0.16013 0.16024 0.16041 0.16161 0.17234 0.18835 0.20076 0.22071 0.23514 0.23525 0.23867 0.24764 0.24872 0.24992 0.25000 0.25003 0.25010 0.25161 0.25757 0.26636 0.27147 0.28811 0.30262 0.30863 0.31512 0.32602 0.33467 0.33948 0.34153 0.34185 0.34193 0.34235 0.34269 0.34364 0.34421 0.34444 0.34459 0.34699 0.34965 0.35143 0.35328 0.37577 0.38111 0.39890 0.40801 0.42122 0.42519 0.42660 0.44224 0.44704 0.45164 0.46320 0.46401 0.46480 0.48797 0.49802 0.88400 0.92365 0.93261 RFO step: Lambda=-5.85302185D-08. 1 2 3 0.00195643 0.00000246 0.00000000 0.00000179 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.43597 3.43433 2.73047 2.81259 2.35963 2.36456 2.36442 2.78664 2.66439 2.71065 2.69735 2.72435 2.72008 2.88269 2.08546 2.08549 2.88796 2.67939 2.67908 2.09945 2.10481 2.91220 2.89459 2.10666 2.65507 2.06014 2.65492 2.05999 2.08907 2.08818 2.08775 2.08764 2.08417 2.08670 2.66067 2.66092 2.06391 1.98205 1.95454 2.08361 2.24502 1.94188 2.18377 2.15753 1.80846 1.94745 1.95046 1.94276 1.93897 1.87682 2.21309 2.20777 1.86232 2.22260 2.20306 1.85752 2.05953 2.19319 2.03043 2.07992 2.09426 2.10895 1.88374 1.96841 1.95974 1.90045 1.90268 1.84750 1.95173 1.82749 1.88330 1.97103 1.90976 1.91741 2.06349 2.11447 2.10505 2.06262 2.11521 2.10513 1.91999 1.95772 1.92243 1.87602 1.89041 1.89546 1.92996 1.92579 1.92184 1.90033 1.89717 1.88792 2.06841 2.06777 2.14699 2.06882 2.06843 2.14591 2.03836 2.12224 2.12259 2.88478 -1.29831 0.78726 1.17167 -2.97140 -0.92946 -0.00987 -2.10191 2.07919 3.12676 1.03472 -1.06737 -3.13856 0.00652 0.00856 -3.12954 0.01543 -3.11856 -3.13205 0.01715 3.13897 -0.00602 -0.00101 3.13718 -3.13821 -0.00005 0.00181 3.13996 0.54471 -2.58588 -2.59508 0.55750 -3.13567 0.00931 -1.04043 2.10455 1.05063 -2.08758 -0.02797 -2.17022 2.10507 3.10536 0.96311 -1.04478 -3.13083 -0.00948 -0.00033 3.12102 3.13823 -0.02617 0.00782 3.12660 3.08487 -1.11118 1.00226 1.02886 3.11600 -1.05374 -1.11271 0.97443 3.08786 3.08993 0.98648 -1.09632 -1.06573 3.11401 1.03121 1.07157 -1.03187 -3.11467 3.14124 -0.00594 0.01978 -3.12739 3.13758 -0.00976 0.01866 -3.12868 3.13971 -0.00131 0.00386 -3.13716 3.14025 -0.00192 0.00424 -3.13793 -0.00002 -0.00002 -0.00002 0.00004 -0.00004 -0.00005 -0.00006 0.00000 0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00087 -0.00090 -0.00069 -0.00176 -0.00170 -0.00191 -0.00008 -0.00006 -0.00012 0.00039 0.00040 0.00035 0.00004 0.00005 -0.00048 -0.00048 0.00016 0.00046 0.00071 0.00102 -0.00001 -0.00006 0.00008 0.00003 0.00002 0.00001 -0.00007 -0.00008 0.00053 0.00065 0.00064 0.00075 0.00003 0.00008 0.00000 0.00005 0.00001 0.00006 -0.00075 -0.00072 -0.00081 -0.00109 -0.00105 -0.00115 0.00009 0.00025 -0.00002 0.00014 -0.00003 0.00014 0.00008 0.00026 -0.00048 -0.00057 -0.00042 -0.00054 -0.00063 -0.00048 -0.00049 -0.00057 -0.00043 -0.00254 -0.00237 -0.00242 -0.00242 -0.00225 -0.00229 -0.00233 -0.00216 -0.00220 -0.00005 -0.00005 -0.00021 -0.00021 -0.00006 -0.00008 -0.00023 -0.00025 -0.00002 0.00002 0.00000 0.00004 0.00006 0.00002 0.00006 0.00002 3.43599 3.43434 2.73044 2.81271 2.35953 2.36448 2.36432 2.78661 2.66447 2.71067 2.69728 2.72426 2.71999 2.88271 2.08545 2.08549 2.88789 2.67941 2.67911 2.09940 2.10480 2.91205 2.89453 2.10662 2.65504 2.06015 2.65490 2.05999 2.08909 2.08819 2.08773 2.08764 2.08419 2.08670 2.66066 2.66093 2.06391 1.98194 1.95452 2.08367 2.24499 1.94189 2.18365 2.15765 1.80843 1.94744 1.95050 1.94276 1.93893 1.87684 2.21311 2.20771 1.86235 2.22252 2.20313 1.85753 2.05967 2.19330 2.03018 2.07994 2.09437 2.10882 1.88372 1.96840 1.95977 1.90044 1.90252 1.84766 1.95184 1.82747 1.88317 1.97104 1.90990 1.91729 2.06357 2.11446 2.10498 2.06270 2.11518 2.10508 1.91997 1.95787 1.92246 1.87589 1.89036 1.89548 1.92991 1.92567 1.92209 1.90028 1.89717 1.88789 2.06842 2.06776 2.14699 2.06884 2.06841 2.14592 2.03831 2.12226 2.12261 2.88392 -1.29921 0.78658 1.16991 -2.97310 -0.93137 -0.00995 -2.10198 2.07907 3.12715 1.03513 -1.06701 -3.13852 0.00657 0.00808 -3.13002 0.01559 -3.11809 -3.13133 0.01817 3.13897 -0.00607 -0.00093 3.13721 -3.13819 -0.00004 0.00173 3.13988 0.54525 -2.58523 -2.59445 0.55826 -3.13564 0.00939 -1.04042 2.10460 1.05064 -2.08752 -0.02872 -2.17093 2.10426 3.10428 0.96206 -1.04593 -3.13073 -0.00923 -0.00035 3.12115 3.13820 -0.02603 0.00791 3.12686 3.08438 -1.11175 1.00184 1.02832 3.11537 -1.05423 -1.11320 0.97385 3.08744 3.08738 0.98411 -1.09874 -1.06815 3.11176 1.02892 1.06924 -1.03403 -3.11687 3.14119 -0.00599 0.01957 -3.12761 3.13752 -0.00984 0.01844 -3.12893 3.13969 -0.00129 0.00386 -3.13711 3.14031 -0.00190 0.00430 -3.13790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.009914 0.001956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.506173e-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 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 12 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 21 22 20 21 14 15 10 11 12 9 11 12 10 11 13 10 23 24 14 16 17 25 26 18 19 27 21 28 20 29 30 31 32 33 34 35 22 22 36 1.8182 1.8174 1.4449 1.4884 1.2487 1.2513 1.2512 1.4746 1.4099 1.4344 1.4274 1.4417 1.4394 1.5255 1.1036 1.1036 1.5282 1.4179 1.4177 1.111 1.1138 1.5411 1.5318 1.1148 1.405 1.0902 1.4049 1.0901 1.1055 1.105 1.1048 1.1047 1.1029 1.1042 1.408 1.4081 1.0922 -DE/DX = 0.0|-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|-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 14 9 9 11 10 10 11 7 7 7 10 10 23 4 4 8 5 5 7 6 6 7 8 8 16 3 3 3 12 12 25 3 3 3 18 18 19 13 13 21 13 13 20 15 15 15 30 30 31 15 15 15 33 33 34 1 1 17 2 2 16 20 20 21 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 15 11 12 12 11 13 13 10 23 24 23 24 24 8 9 9 7 8 8 7 14 14 16 17 17 12 25 26 25 26 26 18 19 27 19 27 27 21 28 28 20 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 22 22 16 22 22 21 36 36 113.563 111.987 119.3819 128.6304 111.2613 125.1211 123.6176 103.6169 111.5806 111.7532 111.312 111.0945 107.5338 126.8005 126.4958 106.7033 127.3456 126.2258 106.4283 118.0026 125.6608 116.3351 119.1705 119.9925 120.8339 107.9303 112.7815 112.2848 108.8879 109.0153 105.8542 111.8258 104.7073 107.9052 112.9318 109.4214 109.8597 118.2295 121.15 120.6103 118.1797 121.1924 120.6149 110.0073 112.1693 110.1472 107.4881 108.3123 108.602 110.5788 110.3395 110.1131 108.8807 108.7 108.1701 118.5113 118.4746 123.0133 118.5349 118.5125 122.9518 116.7891 121.5951 121.6157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 15 15 15 14 14 14 11 11 11 12 12 12 9 9 12 12 9 9 11 11 11 11 13 13 10 10 13 13 10 10 11 11 7 7 23 23 24 24 6 6 6 7 7 7 8 8 17 17 8 8 16 16 3 3 3 19 19 19 27 27 27 3 3 3 18 18 18 27 27 27 13 13 28 28 13 13 29 29 1 1 17 17 2 2 16 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 14 14 14 15 15 15 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 12 25 26 18 19 27 10 23 24 10 23 24 5 8 5 8 6 14 6 14 4 9 4 9 5 7 5 7 16 17 16 17 4 8 4 8 4 8 3 25 26 3 25 26 21 28 21 28 20 29 20 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 2 22 2 22 1 22 1 22 21 36 21 36 20 36 20 165.2859 -74.3876 45.1069 67.1315 -170.2486 -53.254 -0.5654 -120.4306 119.1286 179.1504 59.2852 -61.1555 -179.8264 0.3735 0.4906 -179.3096 0.8842 -178.6801 -179.4531 0.9826 179.8499 -0.3447 -0.0581 179.7472 -179.8061 -0.0031 0.1036 179.9066 31.2097 -148.1602 -148.6874 31.9427 -179.6605 0.5334 -59.6121 120.5818 60.1964 -119.6097 -1.6023 -124.3442 120.6119 177.9242 55.1823 -59.8616 -179.3831 -0.5432 -0.0186 178.8212 179.8076 -1.4996 0.4483 179.1411 176.7499 -63.6658 57.4253 58.9496 178.5339 -60.375 -63.7538 55.8305 176.9216 177.0398 56.5212 -62.8145 -61.0619 178.4195 59.0838 61.3967 -59.1219 -178.4576 179.9798 -0.3401 1.1334 -179.1865 179.7701 -0.5593 1.0694 -179.26 179.8919 -0.0751 0.2212 -179.7458 179.9232 -0.1098 0.243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.0667999999998 AuxInfo=1/0/N:18,19,22,16,17,9,14,15,21,20,13,10,12,11,2,1,7,8,4,6,5,3/E:(1,2)(4,5)(9,10)(15,16)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:36ClClOO1O1O1NNCC3C3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s4s8s9;s5s7s8;s6s7;s8;s3s12;s3;s13;s13;s15;s15;s1s17;s2s16;s20s21;s9;s9;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.397097 0.000000 9.038003 10.739214 0.000000 6.849821 5.042254 7.119210 0.000000 5.025972 6.821789 4.230897 4.638516 0.000000 9.070568 9.558993 2.614333 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4.462085 3.022532 3.753777 6.102252 1.417874 6.727450 9.071116 0.000000 2.778217 4.626539 7.141140 4.316296 2.920215 6.619053 4.350089 2.474262 4.785992 3.758053 3.021205 5.547291 1.417708 5.703541 7.760033 2.465938 0.000000 9.207394 11.654895 2.509107 8.982732 4.960927 5.119405 5.487987 7.067441 6.871715 7.743583 5.641759 4.494006 7.907487 3.048273 1.541071 9.114863 7.774605 0.000000 10.897683 13.148480 2.391459 9.627681 6.378524 4.808488 6.084956 8.108511 7.237944 8.437284 6.711619 4.745164 9.204221 3.720645 1.531753 10.442888 9.221521 2.561380 0.000000 1.818239 4.075959 8.462252 5.249545 4.200637 8.015878 5.736521 3.744254 6.092581 4.922740 4.400295 6.939243 2.421754 7.031665 8.993531 2.807994 1.404925 8.890150 10.482232 0.000000 4.076466 1.817372 9.295086 4.224383 5.225622 8.256078 5.999417 3.738230 5.848365 4.401738 4.919887 7.379758 2.422594 7.865042 10.119172 1.405004 2.809170 10.056207 11.545138 2.398377 0.000000 2.780185 2.780053 9.482547 5.258001 5.233168 8.781137 6.477880 4.281746 6.583041 5.228482 5.226312 7.783410 2.842391 8.039808 10.125891 2.471638 2.472173 9.994291 11.604154 1.407965 1.408098 0.000000 8.369122 7.392269 5.101585 2.853975 4.303005 2.761122 2.142317 3.133198 1.103576 2.183708 3.149903 2.825539 4.472114 4.246406 6.522948 4.953605 5.601500 7.085549 7.402060 6.860605 6.358022 7.226911 0.000000 8.040901 7.721225 5.145283 2.853806 4.296133 2.776526 2.144456 3.124530 1.103594 2.180992 3.143225 2.841010 4.461320 4.270432 6.472914 5.169363 5.379301 7.307139 7.329825 6.682691 6.517983 7.213050 1.780345 0.000000 7.420828 9.008291 2.136631 6.136865 2.509675 3.192870 2.754297 4.276706 4.153279 4.907232 2.888996 2.160802 5.245151 1.110981 2.873938 6.391364 5.412375 2.876613 4.241001 6.663093 7.462389 7.621696 4.420063 4.777782 0.000000 7.123887 9.361392 2.132818 6.200462 2.557413 3.178047 2.791111 4.340707 4.192815 4.967003 2.943146 2.164565 5.314278 1.113820 2.646010 6.638324 5.262048 3.297192 4.006039 6.560611 7.680813 7.691233 4.793532 4.467241 1.775101 0.000000 8.873641 11.639454 2.116180 8.497238 4.733729 4.508206 4.998653 6.690363 6.328841 7.270311 5.278594 3.955162 7.616160 2.645786 1.114799 8.951794 7.412565 2.181783 2.179276 8.614820 9.937347 9.829332 6.779076 6.465479 3.196681 2.352909 0.000000 5.716256 2.903979 8.281091 2.364827 4.809939 6.774256 4.719668 2.702876 4.193369 2.753322 4.051782 6.119292 2.190439 6.936711 9.348743 1.090180 3.458192 9.447027 10.646542 3.898029 2.173110 3.453222 4.490751 4.909182 6.630609 6.994810 9.326038 0.000000 2.903968 5.716493 6.449531 4.830546 2.347446 6.227080 4.081561 2.720173 4.787936 4.057370 2.754995 5.094037 2.190667 5.046949 6.939309 3.458455 1.090099 6.993021 8.405080 2.173020 3.899130 3.453492 5.681404 5.302918 4.830754 4.455826 6.500012 4.368279 0.000000 9.675068 12.498222 3.459473 9.992661 5.792361 6.141744 6.506114 8.003755 7.911667 8.747650 6.577848 5.527907 8.762293 4.051933 2.182379 9.998676 8.498008 1.105491 2.808620 9.541299 10.868151 10.698884 8.167965 8.312314 3.912637 4.120400 2.542149 10.395451 7.656702 0.000000 8.180812 10.726817 2.829996 8.396713 4.113760 5.142688 5.033693 6.336604 6.471858 7.160182 4.940339 4.289164 7.046951 2.808364 2.209327 8.250145 6.835683 1.105016 3.528579 7.892685 9.117173 8.996375 6.762037 7.007965 2.352631 2.918984 2.523292 8.652582 6.068459 1.782516 0.000000 9.848443 11.861242 2.750823 9.156313 5.425807 5.172342 5.721856 7.369902 7.017180 7.947294 5.988157 4.685421 8.260890 3.418159 2.183643 9.370816 8.273929 1.104790 2.821655 9.397311 10.354901 10.404897 7.059885 7.520500 3.103302 3.960515 3.100559 9.604138 7.593440 1.791689 1.794570 0.000000 11.320416 13.927374 3.375847 10.582761 7.065950 5.876676 7.023648 8.950621 8.233762 9.374973 7.530539 5.735548 9.967296 4.589163 2.180891 11.243787 9.859652 2.831344 1.104732 11.063763 12.283162 12.241853 8.448179 8.324790 5.027074 4.712417 2.532802 11.516221 8.983363 2.628092 3.838198 3.201160 0.000000 11.159860 13.313328 2.599442 9.489604 6.627821 4.541453 6.044699 8.150483 7.068005 8.343727 6.812484 4.675353 9.318544 3.913479 2.176471 10.561560 9.388593 3.513702 1.102893 10.694300 11.711675 11.813733 7.260858 6.995943 4.663313 4.134618 2.513450 10.725944 8.573236 3.822435 4.365153 3.819026 1.795926 0.000000 11.484738 13.375644 2.650414 9.819662 6.782403 4.873794 6.323191 8.407907 7.400122 8.654575 7.038586 4.946277 9.547870 4.051845 2.174597 10.707236 9.684966 2.808392 1.104235 10.956767 11.848766 12.002626 7.401112 7.559721 4.430645 4.588358 3.097263 10.825312 8.947265 3.153039 3.831222 2.617595 1.794990 1.787528 0.000000 2.924366 2.925191 10.497717 6.252365 6.227454 9.867564 7.563721 5.373917 7.669625 6.297046 6.295044 8.856442 3.934564 9.059167 11.080860 3.461559 3.461741 10.887073 12.575145 2.187806 2.188142 1.092174 8.301224 8.286800 8.609986 8.679056 10.758314 4.354616 4.354340 11.542714 9.861062 11.310487 13.174263 12.810760 12.987652 0.000000 0.3879306 0.0976444 0.0815612 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 71378 LenC2= 11187 LenP2D= 34453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.53D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1870.45268549752 -1869.85863528547 0.594050212050 -1870.77014703801 -0.911511752539 -1871.00280884400 -0.232661805988 -1871.03321067118 -0.030401827185 -1871.04227845019 -0.009067779005 -1871.04352094010 -0.001242489919 -1871.04364011979 -0.000119179690 -1871.04366165885 -0.000021539060 -1871.04366772886 -0.000006070010 -1871.04366538023 0.000002348635 -1871.04366847726 -0.000003097029 -1871.04366842941 0.000000047847 -1871.04366854902 -0.000000119611 -1871.04366855735 -0.000000008334 -1871.04366855796 -0.000000000609 -1871.04366855801 -0.000000000042 -1871.04366855800 0.000000000004 -1871.04366856 18 1.865652608767e+03 -8.404050787253e+03 2.668693233297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353776. IVT= 231406 IEndB= 231406 NGot= 2818572288 MDV= 2206523193 LenX= 2206523193 LenY= 2206453056 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56757125e-01 -9.24423073e-01 -1.51577632e-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 17 17 8 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 -0.002663835 -0.038881156 0.014336602 -0.033171571 0.018411376 -0.016272131 0.010751628 0.032739662 0.007408475 -0.039065584 0.021121810 0.001466420 0.002895433 -0.037049897 -0.002601810 0.000827020 0.036499864 0.002987639 -0.007980772 -0.008232711 -0.000212297 -0.017677772 -0.008081054 -0.000787024 0.005756082 0.000108930 0.000429640 0.020231789 0.018478104 0.005139784 0.029277965 0.017717509 -0.002613542 0.009584975 -0.029999233 0.000698641 0.003218132 -0.002207693 -0.000496785 -0.008441015 0.002194481 -0.000430738 0.013465981 -0.019324011 -0.008224785 -0.001233156 0.018012709 -0.011608003 0.012386861 -0.011054590 0.012599597 -0.001146925 -0.015161555 -0.006795231 0.001430360 0.009697554 0.002534840 0.003099716 0.034156838 -0.013155956 0.029478248 -0.015748972 0.015144325 -0.017259589 -0.009775921 -0.001003365 0.000273994 0.009190867 -0.001402472 -0.000564974 0.008938137 0.002746825 -0.007055006 -0.010413317 -0.004901428 -0.008996995 -0.010751471 0.003108307 -0.004510752 -0.008605623 0.008386573 0.001434582 0.004532351 0.000932396 0.004619368 -0.001126496 -0.000690059 0.004302784 -0.004152900 -0.002005179 -0.006198637 -0.002778065 -0.000917310 0.003030729 0.005205622 -0.003420973 0.001155512 -0.005927031 -0.000232484 0.001374853 0.001878708 0.005909167 0.001414457 0.002696146 -0.005836780 -0.004043883 -0.002308972 -0.000220881 0.039065584 0.013262189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1871.07272199504 -1871.07273760582 -0.000015610781 -1871.07273751060 0.000000095223 -1871.07273765048 -0.000000139888 -1871.07273766089 -0.000000010403 -1871.07273766531 -0.000000004428 -1871.07273766551 -0.000000000196 -1871.07273766555 -0.000000000041 -1871.07273766552 0.000000000028 -1871.07273767 9 1.864137738969e+03 -8.334185505969e+03 2.634858715418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353776. IVT= 231406 IEndB= 231406 NGot= 2818572288 MDV= 2206523193 LenX= 2206523193 LenY= 2206453056 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97476 1.01008 1.09098 0.92966 1.80341 1.78340 1.80056 0.22711 0.22881 0.22785 0.93331 0.67718 0.89144 0.96441 0.59206 0.93459 0.74384 1.22401 0.97477 1.01007 1.09121 0.92972 1.78898 1.79877 1.79961 0.22832 0.22751 0.22792 0.74886 0.87383 0.87943 0.69273 0.87897 0.91617 1.13241 0.85932 0.94568 0.92779 0.95961 1.08927 1.35792 0.18695 0.32259 0.47637 1.13255 0.85912 0.98025 0.85622 1.17591 1.18393 1.01117 0.29707 0.32640 0.35488 1.13252 0.85914 0.97618 0.85925 1.29692 1.03725 1.04742 0.40480 0.22294 0.37850 1.13256 0.85911 0.98087 0.86222 1.25407 1.12072 0.99157 0.37353 0.25928 0.35465 1.15922 0.83096 0.82555 0.71351 0.97394 0.95680 1.15499 0.11608 0.07397 0.42725 1.15921 0.83096 0.82279 0.75820 0.96538 0.98289 1.13490 0.15464 0.10200 0.44988 1.17424 0.81419 0.73525 0.67080 0.85258 0.83283 0.98714 0.07265 0.07164 0.25709 1.17454 0.81407 0.79327 0.24410 0.91709 0.82803 0.73612 0.06270 0.10694 0.14722 1.17447 0.81435 0.79518 0.11260 0.83875 0.87215 0.78701 0.14386 0.03316 0.15065 1.17460 0.81401 0.79672 0.26540 0.81663 0.91736 0.72581 0.07363 0.04637 0.15815 1.17436 0.81413 0.76439 0.29537 0.82513 0.90676 0.84643 -0.10841 -0.16191 0.12234 1.17432 0.81413 0.74113 0.64757 0.75435 0.90190 0.96733 0.00859 0.12036 0.19026 1.17451 0.81410 0.74861 0.52016 0.85935 0.74288 0.91719 0.02604 0.04502 0.10730 1.17431 0.81402 0.75044 0.54773 0.88266 0.95311 0.80100 -0.00225 0.19360 0.20599 1.17431 0.81403 0.75057 0.54834 0.93544 0.89604 0.80563 0.08667 0.09012 0.21729 1.17424 0.81436 0.72707 0.68338 0.92206 0.90672 0.88614 0.22361 0.20059 0.15602 1.17423 0.81430 0.72703 0.68990 0.85962 0.92148 0.93477 0.12883 0.19753 0.24094 1.17449 0.81395 0.74875 0.66096 0.94570 0.76681 0.82553 -0.04052 -0.02713 0.20507 1.17449 0.81395 0.74840 0.66404 0.82392 0.89731 0.81690 -0.03946 -0.02543 0.20292 1.17435 0.81405 0.75179 0.53677 0.93367 0.89100 0.80275 0.13649 0.03708 0.17335 0.50163 0.20206 0.50159 0.20116 0.50580 0.24906 0.50404 0.26825 0.51679 0.30145 0.50480 0.18774 0.50491 0.19105 0.50778 0.27428 0.51238 0.25910 0.50750 0.26418 0.50890 0.29185 0.50879 0.25284 0.50783 0.26652 0.50608 0.20654 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 Cl Cl O 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 -0.037485 -0.034711 -0.257907 -0.177479 -0.214934 -0.188590 -0.232276 -0.360842 -0.468395 0.175908 0.277822 0.211313 0.521408 -0.319927 0.044834 -0.320621 -0.318453 -0.694196 -0.688623 -0.073601 -0.077040 -0.251296 0.296307 0.297253 0.245143 0.227709 0.181760 0.307461 0.304038 0.217940 0.228515 0.228319 0.199254 0.238371 0.225647 0.287372 0.00000 4.82144638e-01 -7.85367102e-01 -2.10842651e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2255 -1.9962 -0.0536 2.3430 -152.2452 -150.0153 -140.3810 -9.8819 0.6480 -1.9550 -4.6980 -2.4681 7.1661 -9.8819 0.6480 -1.9550 185.6362 60.9800 16.5783 80.4741 -92.9060 -2.2129 68.8926 31.0302 -4.7785 1.2223 -12685.6187 -2997.3216 -502.0184 -292.4422 -45.2780 -49.8406 20.3488 -11.4276 53.1828 -2668.4331 -2246.7463 -560.5245 19.8607 26.8040 -11.6323 0 -1871.0727377 4.766E-9 2.39E-5 -3.492839,-1.8349952,5.3278343,-7.3469442,0.4817674,-1.4534993 C01 [X(C14H14Cl2N2O4)] 0.4821446 -0.7853671 -0.0210843 @ 0.000000244 0.000016208 -0.000014511 0.000017522 -0.000010025 0.000007493 -0.000029333 0.000058461 0.000027095 0.000035421 -0.000025413 -0.000000086 0.000009020 0.000051247 0.000002999 -0.000030496 -0.000046024 -0.000005940 0.000019705 0.000008674 -0.000016493 0.000015750 -0.000001653 0.000006588 0.000022904 0.000010567 0.000000439 -0.000061018 -0.000012592 -0.000004704 -0.000048955 -0.000059234 -0.000008897 0.000070620 0.000062379 0.000038462 0.000049011 0.000038839 -0.000002446 -0.000004793 -0.000041022 -0.000021073 0.000009535 -0.000069245 -0.000033388 -0.000002517 -0.000023273 0.000016359 -0.000030348 -0.000003477 -0.000013529 0.000010554 0.000061614 0.000038164 -0.000023536 -0.000000737 -0.000021977 0.000003449 -0.000038272 0.000009941 -0.000029651 0.000029515 -0.000019745 0.000006084 -0.000000989 -0.000005155 -0.000001374 -0.000002796 0.000003921 -0.000007664 -0.000000256 0.000007716 -0.000004856 0.000008419 -0.000003895 -0.000001297 0.000010685 0.000006439 0.000012792 0.000002192 0.000001521 -0.000001512 0.000003919 -0.000009842 -0.000005074 -0.000001984 0.000005513 -0.000001443 -0.000012131 -0.000001547 -0.000006868 -0.000013043 -0.000009411 0.000000960 -0.000001822 0.000001189 -0.000000292 -0.000004184 0.000014133 -0.000002682 0.000011731 0.000006468 0.000015200 -0.000004496 0.000004488 -0.000005059 -0.000001782 -0.000006288 331.0667999999998 AuxInfo=1/0/N:18,19,22,16,17,9,14,15,21,20,13,10,12,11,2,1,7,8,4,6,5,3/E:(1,2)(4,5)(9,10)(15,16)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:36ClClOO1O1O1NNCC3C3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s4s8s9;s5s7s8;s6s7;s8;s3s12;s3;s13;s13;s15;s15;s1s17;s2s16;s20s21;s9;s9;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000155440 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H14Cl2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.0667999999998 0 1 AuxInfo=1/0/N:18,19,22,16,17,9,14,15,21,20,13,10,12,11,2,1,7,8,4,6,5,3/E:(1,2)(4,5)(9,10)(15,16)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:36ClClOO1O1O1NNCC3C3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s4s8s9;s5s7s8;s6s7;s8;s3s12;s3;s13;s13;s15;s15;s1s17;s2s16;s20s21;s9;s9;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4611.inp" -scrdir="/scratch/" chk=000155440-Freq.chk nprocshared=8 mem=21GB #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 000155440 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 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 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| 0.000092 0.000028 0.019288 0.005322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.459639e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1964.1163417312 264 608 264 89 89 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 36 36 36 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 0 331.0667999999998 AuxInfo=1/0/N:18,19,22,16,17,9,14,15,21,20,13,10,12,11,2,1,7,8,4,6,5,3/E:(1,2)(4,5)(9,10)(15,16)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:36ClClOO1O1O1NNCC3C3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s4s8s9;s5s7s8;s6s7;s8;s3s12;s3;s13;s13;s15;s15;s1s17;s2s16;s20s21;s9;s9;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550044 0.000000 9.137971 10.847986 0.000000 6.942110 5.071087 7.276862 0.000000 5.051980 6.917617 4.278286 4.730168 0.000000 9.125173 9.606382 2.726329 5.227833 4.295449 0.000000 6.949788 7.444182 3.726084 3.574701 2.386210 2.303979 0.000000 5.249980 5.238761 5.787401 2.394131 2.403368 4.550953 2.283865 0.000000 7.526591 7.062970 4.914903 2.480311 3.603311 2.751326 1.474625 2.369819 0.000000 6.511916 5.581555 6.080761 1.248660 3.571678 4.219961 2.358116 1.427375 1.525454 0.000000 5.582569 6.507645 4.422069 3.573702 1.251269 3.645405 1.409934 1.441664 2.391498 2.368163 0.000000 7.974689 8.840881 2.404763 4.894413 3.067070 1.251195 1.434412 3.691580 2.511500 3.728949 2.563324 0.000000 4.094497 4.094489 6.949848 3.008700 2.984057 5.963246 3.669243 1.439405 3.770737 2.544268 2.539305 5.029025 0.000000 7.779840 9.445381 1.444902 6.084478 2.851083 2.475987 2.517542 4.402944 3.884325 4.851767 3.004654 1.528245 5.518021 0.000000 9.398634 11.750234 1.488360 8.521129 4.916896 4.185532 4.948661 6.801809 6.248597 7.293401 5.373207 3.756935 7.809755 2.454044 0.000000 4.626231 2.777837 8.133753 2.943469 4.293477 6.914912 4.699314 2.464094 4.462085 3.022532 3.753778 6.102252 1.417874 6.727450 9.071117 0.000000 2.778217 4.626539 7.141140 4.316295 2.920216 6.619054 4.350089 2.474262 4.785991 3.758053 3.021206 5.547291 1.417707 5.703542 7.760034 2.465938 0.000000 9.207393 11.654895 2.509107 8.982731 4.960927 5.119405 5.487987 7.067440 6.871714 7.743583 5.641759 4.494005 7.907487 3.048272 1.541071 9.114863 7.774605 0.000000 10.897682 13.148480 2.391459 9.627681 6.378524 4.808487 6.084956 8.108511 7.237943 8.437284 6.711619 4.745164 9.204221 3.720644 1.531752 10.442887 9.221521 2.561380 0.000000 1.818239 4.075960 8.462252 5.249545 4.200637 8.015879 5.736522 3.744254 6.092581 4.922740 4.400296 6.939243 2.421754 7.031665 8.993532 2.807994 1.404926 8.890150 10.482232 0.000000 4.076465 1.817373 9.295085 4.224383 5.225621 8.256078 5.999417 3.738230 5.848364 4.401737 4.919887 7.379758 2.422594 7.865042 10.119172 1.405004 2.809169 10.056206 11.545137 2.398377 0.000000 2.780185 2.780054 9.482547 5.258000 5.233168 8.781137 6.477880 4.281746 6.583040 5.228481 5.226312 7.783411 2.842390 8.039808 10.125891 2.471638 2.472172 9.994290 11.604153 1.407965 1.408097 0.000000 8.369121 7.392269 5.101584 2.853974 4.303004 2.761122 2.142316 3.133198 1.103576 2.183708 3.149903 2.825539 4.472114 4.246406 6.522949 4.953605 5.601499 7.085549 7.402059 6.860605 6.358022 7.226910 0.000000 8.040900 7.721225 5.145282 2.853806 4.296132 2.776526 2.144455 3.124530 1.103595 2.180992 3.143225 2.841010 4.461320 4.270432 6.472914 5.169363 5.379300 7.307138 7.329824 6.682690 6.517982 7.213050 1.780345 0.000000 7.420828 9.008292 2.136631 6.136865 2.509675 3.192870 2.754297 4.276705 4.153279 4.907232 2.888996 2.160802 5.245152 1.110982 2.873939 6.391364 5.412375 2.876612 4.241001 6.663093 7.462389 7.621696 4.420062 4.777782 0.000000 7.123886 9.361393 2.132817 6.200462 2.557413 3.178046 2.791110 4.340706 4.192814 4.967003 2.943146 2.164565 5.314278 1.113819 2.646011 6.638324 5.262048 3.297192 4.006039 6.560612 7.680812 7.691233 4.793531 4.467240 1.775100 0.000000 8.873640 11.639454 2.116180 8.497237 4.733728 4.508205 4.998653 6.690362 6.328841 7.270311 5.278594 3.955161 7.616160 2.645785 1.114798 8.951794 7.412565 2.181784 2.179276 8.614819 9.937346 9.829332 6.779075 6.465478 3.196681 2.352908 0.000000 5.716256 2.903980 8.281090 2.364827 4.809938 6.774256 4.719668 2.702876 4.193370 2.753322 4.051782 6.119292 2.190438 6.936711 9.348743 1.090180 3.458191 9.447026 10.646542 3.898029 2.173110 3.453221 4.490751 4.909182 6.630609 6.994810 9.326037 0.000000 2.903967 5.716494 6.449531 4.830546 2.347446 6.227081 4.081561 2.720172 4.787936 4.057370 2.754996 5.094038 2.190667 5.046949 6.939309 3.458455 1.090100 6.993020 8.405079 2.173020 3.899129 3.453492 5.681403 5.302918 4.830754 4.455826 6.500012 4.368279 0.000000 9.675068 12.498222 3.459473 9.992661 5.792361 6.141744 6.506114 8.003755 7.911667 8.747650 6.577848 5.527907 8.762293 4.051933 2.182379 9.998676 8.498008 1.105491 2.808620 9.541299 10.868150 10.698884 8.167965 8.312314 3.912637 4.120400 2.542150 10.395451 7.656702 0.000000 8.180813 10.726818 2.829995 8.396712 4.113760 5.142688 5.033694 6.336604 6.471858 7.160183 4.940339 4.289164 7.046952 2.808363 2.209327 8.250145 6.835684 1.105015 3.528579 7.892686 9.117173 8.996375 6.762037 7.007965 2.352632 2.918984 2.523292 8.652582 6.068460 1.782515 0.000000 9.848443 11.861243 2.750824 9.156312 5.425807 5.172342 5.721856 7.369902 7.017180 7.947294 5.988157 4.685421 8.260891 3.418159 2.183643 9.370817 8.273930 1.104790 2.821655 9.397311 10.354900 10.404897 7.059885 7.520500 3.103303 3.960515 3.100560 9.604138 7.593440 1.791689 1.794569 0.000000 11.320415 13.927374 3.375848 10.582760 7.065949 5.876675 7.023648 8.950621 8.233762 9.374974 7.530539 5.735548 9.967296 4.589162 2.180890 11.243786 9.859653 2.831344 1.104732 11.063763 12.283161 12.241853 8.448179 8.324790 5.027073 4.712417 2.532802 11.516221 8.983363 2.628092 3.838197 3.201159 0.000000 11.159860 13.313329 2.599443 9.489603 6.627821 4.541453 6.044699 8.150483 7.068005 8.343727 6.812484 4.675353 9.318545 3.913479 2.176471 10.561561 9.388594 3.513703 1.102893 10.694301 11.711675 11.813733 7.260858 6.995943 4.663314 4.134618 2.513450 10.725944 8.573236 3.822436 4.365153 3.819026 1.795927 0.000000 11.484738 13.375644 2.650414 9.819661 6.782404 4.873794 6.323191 8.407907 7.400122 8.654575 7.038586 4.946276 9.547870 4.051845 2.174597 10.707236 9.684966 2.808393 1.104236 10.956767 11.848766 12.002626 7.401112 7.559721 4.430645 4.588358 3.097263 10.825313 8.947265 3.153040 3.831222 2.617595 1.794990 1.787528 0.000000 2.924366 2.925192 10.497717 6.252365 6.227455 9.867565 7.563721 5.373917 7.669626 6.297046 6.295045 8.856443 3.934564 9.059168 11.080861 3.461559 3.461741 10.887073 12.575145 2.187806 2.188143 1.092175 8.301225 8.286800 8.609987 8.679056 10.758314 4.354616 4.354340 11.542714 9.861063 11.310487 13.174263 12.810761 12.987653 0.000000 C14H14Cl2N2O4 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 0 331.0667999999998 AuxInfo=1/0/N:18,19,22,16,17,9,14,15,21,20,13,10,12,11,2,1,7,8,4,6,5,3/E:(1,2)(4,5)(9,10)(15,16)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:36ClClOO1O1O1NNCC3C3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s4s8s9;s5s7s8;s6s7;s8;s3s12;s3;s13;s13;s15;s15;s1s17;s2s16;s20s21;s9;s9;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3879306 0.0976444 0.0815612 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= 14196 NPrTT= 71378 LenC2= 11187 LenP2D= 34453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.53D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1870.50574284181 -1869.78875749410 0.716985347705 -1870.62531654249 -0.836559048390 -1871.05044890271 -0.425132360218 -1871.06519288469 -0.014743981981 -1871.07167568191 -0.006482797224 -1871.07225643877 -0.000580756855 -1871.07245881433 -0.000202375559 -1871.07247284429 -0.000014029960 -1871.07247629967 -0.000003455381 -1871.07273906779 -0.000262768116 -1871.07273921486 -0.000000147077 -1871.07273922495 -0.000000010088 -1871.07273944520 -0.000000220244 -1871.07273947295 -0.000000027756 -1871.07273947416 -0.000000001208 -1871.07273947437 -0.000000000213 -1871.07273947443 -0.000000000057 -1871.07273947432 0.000000000109 -1871.07273947 19 1.864137749290e+03 -8.334185581527e+03 2.634858751031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354208. IVT= 231838 IEndB= 231838 NGot= 2818572288 MDV= 2206522761 LenX= 2206522761 LenY= 2206452624 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= 34980 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133299. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 4.48D+02 7.92D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 2.39D+02 3.17D+00. 108 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 1.14D+00 1.28D-01. 108 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.53D-03 4.39D-03. 88 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 3.47D-07 3.97D-05. 20 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 4.07D-11 7.80D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 8.67D-15 9.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 543 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.679 -2.837 223.252 -15.944 -6.608 111.652 430.804 -5.921 462.208 -37.075 -16.234 183.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2381.400S 2017-08-31T20:15:29.000+02:00 -100.72181 -100.72123 -18.79765 -18.79645 -18.78093 -18.77074 -14.10549 -14.09420 -10.08718 -10.06054 -10.04594 -9.99892 -9.99536 -9.99513 -9.98912 -9.97120 -9.96029 -9.94873 -9.94560 -9.94523 -9.89380 -9.88670 -9.20078 -9.20019 -7.02676 -7.02619 -7.01273 -7.01230 -7.01214 -7.01170 -1.03664 -1.00629 -0.99657 -0.94472 -0.93983 -0.89240 -0.84342 -0.80856 -0.77617 -0.73906 -0.71988 -0.71006 -0.69579 -0.67427 -0.64556 -0.62686 -0.61457 -0.57981 -0.56185 -0.53394 -0.52094 -0.50855 -0.49884 -0.48519 -0.46821 -0.46513 -0.45106 -0.44788 -0.43844 -0.42197 -0.41865 -0.41714 -0.41225 -0.40671 -0.40209 -0.39439 -0.39131 -0.38145 -0.37463 -0.37098 -0.36045 -0.35060 -0.34949 -0.33896 -0.33033 -0.32098 -0.31674 -0.31071 -0.29045 -0.28637 -0.28394 -0.28024 -0.27237 -0.26899 -0.25693 -0.24439 -0.24371 -0.24076 -0.21603 -0.10490 -0.09412 -0.07136 -0.06101 -0.05221 -0.02088 -0.00741 0.03757 0.04748 0.05881 0.06548 0.08108 0.08516 0.09645 0.10058 0.10424 0.11044 0.11745 0.12697 0.12773 0.13242 0.13560 0.14279 0.14912 0.15429 0.15675 0.16265 0.16798 0.17501 0.18029 0.18878 0.19241 0.19397 0.20380 0.20630 0.21512 0.23226 0.23868 0.24158 0.25643 0.26044 0.26306 0.26776 0.27433 0.27741 0.28694 0.28812 0.28919 0.29519 0.29979 0.30488 0.31611 0.32950 0.33136 0.33320 0.33867 0.34378 0.34556 0.35179 0.36473 0.37218 0.37270 0.37644 0.38383 0.38534 0.39318 0.39936 0.41801 0.42061 0.43221 0.44010 0.45002 0.45654 0.47554 0.47867 0.48461 0.49226 0.50048 0.51512 0.53302 0.54175 0.56186 0.58027 0.58549 0.60357 0.61219 0.61617 0.62497 0.63077 0.65107 0.66474 0.67514 0.67756 0.68669 0.71228 0.72875 0.73985 0.75429 0.75523 0.77691 0.78202 0.80275 0.80495 0.82250 0.83938 0.85331 0.86410 0.87708 0.88445 0.89049 0.89826 0.91606 0.92692 0.93802 0.95487 0.96663 0.97934 0.98644 0.99865 1.00878 1.03674 1.03959 1.05302 1.07210 1.08206 1.08594 1.09990 1.11674 1.13294 1.14781 1.15558 1.19706 1.23398 1.25319 1.26641 1.27337 1.29262 1.34727 1.36584 1.40160 1.49009 1.61973 1.64822 1.66218 1.75852 5.85298 5.86322 5.88210 5.89034 5.89558 5.90149 8.76078 8.84377 22.23622 22.33657 22.38171 22.39591 22.48700 22.48933 22.51620 22.55344 22.57708 22.61908 22.62306 22.63379 22.65764 22.74363 31.43453 31.48342 41.49643 41.50161 41.51570 41.54673 217.65611 217.75546 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 Cl Cl O 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 -0.037472 -0.034708 -0.257887 -0.177467 -0.214927 -0.188608 -0.232323 -0.360812 -0.468426 0.175881 0.277844 0.211371 0.521383 -0.320030 0.044788 -0.320577 -0.318427 -0.694102 -0.688589 -0.073623 -0.077070 -0.251268 0.296312 0.297276 0.245162 0.227741 0.181780 0.307431 0.304029 0.217920 0.228497 0.228291 0.199243 0.238367 0.225637 0.287364 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 20 21 22 Cl Cl O O O O N N C C C C C C C C C C C C C C -0.037472 -0.034708 -0.257887 -0.177467 -0.214927 -0.188608 -0.232323 -0.360812 0.125162 0.175881 0.277844 0.211371 0.521383 0.152874 0.226568 -0.013146 -0.014399 -0.019395 -0.025343 -0.073623 -0.077070 0.036097 0.00000 4.80975988e-01 7.84085049e-01 5.83854465e-02 2.80678531e+02 -2.83659818e+00 2.23251869e+02 -1.59435331e+01 -6.60778175e+00 1.11651527e+02 -1.3332 -0.0019 -0.0018 0.0010 3.4928 5.7549 13.8849 20.7506 35.6892 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8485 20.7123 35.6565 40.4957 47.3483 72.8351 92.4379 113.0501 125.8784 146.1962 158.6635 162.7309 185.6414 187.3862 198.0917 221.1113 240.6375 250.7714 255.3915 273.5006 291.7867 303.7912 359.8255 383.8171 387.5466 412.8653 432.5090 447.4765 481.3041 496.9596 511.0301 539.5598 556.9999 588.4938 600.5033 660.9429 668.2355 695.0107 715.8347 748.7473 759.5482 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1.8964 2.0580 2.0194 5.1380 1.1065 1.9670 4.3374 1.1088 4.3143 1.2120 1.5340 1.8878 1.5422 3.1591 1.3156 10.3344 1.4354 1.2214 2.9237 1.0977 2.9829 1.1516 1.0481 1.0515 1.0522 1.0497 7.4736 7.1422 10.1149 11.6315 12.5928 1.0840 1.0596 1.0923 1.0396 1.0357 1.0598 1.0990 1.1036 1.1007 1.0995 1.1002 1.0939 1.0930 1.0938 0.0010 0.0007 0.0049 0.0055 0.0136 0.0170 0.0295 0.0425 0.0763 0.1057 0.0438 0.1203 0.0796 0.0228 0.1069 0.1468 0.0411 0.1189 0.2387 0.4063 0.2699 0.3634 0.3596 0.9407 0.3222 0.8541 0.3509 0.5949 0.5154 0.6761 0.7901 0.6435 0.6006 0.9069 1.9149 0.6816 1.6153 1.2768 2.9446 2.2203 3.5392 1.5720 0.7122 0.9928 0.6269 1.0665 1.3466 0.5998 0.7272 3.9678 1.1379 3.1685 1.1970 2.7594 3.3716 1.8936 1.5440 1.3924 1.5126 1.5673 4.1128 0.8904 1.6137 3.7345 0.9597 3.8260 1.1484 1.5640 1.9536 1.6042 3.3598 1.4630 11.5237 1.6328 1.4019 3.4824 1.3185 3.6747 1.4351 1.3084 1.3322 1.3484 1.3680 10.8236 10.7629 15.9957 18.7282 21.5089 5.4587 5.3540 5.7028 5.4538 5.4733 5.7334 6.1320 6.1905 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