Gaussian 09 GINC-KIMIK2021 CBGUSER 000186123 EM64L-G09RevD.01 10-Oct-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 281.07259999999985 0 1 AuxInfo=1/0/N:16,12,13,8,9,15,18,5,6,14,7,11,19,17,10,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:32ClClO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s3s4;s10;s8;s9;s11;s11;s12s13;s1s14;s15;s2s17s18;s5;s5;s6;s6;s4;s8;s9;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25269.inp" -scrdir="/scratch/" chk=000186123.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 000186123 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 35 35 16 14 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 34.9688527 34.9688527 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 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 2 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 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 1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 17 19 10 6 10 24 6 7 20 21 22 23 8 9 12 25 13 26 11 14 15 16 27 16 28 17 29 18 30 31 19 19 32 1.7129 1.7123 1.2198 1.4815 1.3928 1.0165 1.5394 1.5035 1.1103 1.1106 1.1182 1.1132 1.4032 1.4038 1.3977 1.088 1.3969 1.088 1.5035 1.3998 1.4024 1.3981 1.0893 1.3989 1.0892 1.3974 1.0918 1.3972 1.0938 1.088 1.4012 1.398 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 6 6 6 7 7 20 4 4 4 5 5 22 5 5 8 7 7 12 7 7 13 3 3 4 10 10 14 8 8 16 9 9 16 11 11 17 11 11 18 12 12 13 1 1 14 15 15 19 2 2 17 4 4 4 5 5 5 5 5 5 6 6 6 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 17 17 17 18 18 18 19 19 19 10 24 24 7 20 21 20 21 21 5 22 23 22 23 23 8 9 9 12 25 25 13 26 26 4 11 11 14 15 15 16 27 27 16 28 28 17 29 29 18 30 30 13 31 31 14 19 19 19 32 32 17 18 18 120.8847 116.1336 121.8474 111.9535 109.0705 109.6325 110.2588 110.9211 104.7452 111.663 109.1336 108.3232 109.7269 110.5378 107.342 120.2317 120.2021 119.5629 120.103 120.0845 119.8086 120.0842 120.0601 119.8554 121.8281 123.2161 114.8833 120.9323 118.3083 120.7291 120.2291 119.8342 119.9366 120.2506 119.8433 119.906 118.9202 121.081 119.9948 120.1114 119.6827 120.2026 119.77 120.129 120.1007 119.5585 119.9732 120.4683 119.2936 120.5217 120.1839 119.8451 119.6837 120.4711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 24 24 24 6 6 24 24 7 7 7 20 20 20 21 21 21 6 6 20 20 21 21 5 5 9 9 5 5 8 8 7 7 25 25 7 7 26 26 3 3 4 4 10 10 15 15 10 10 14 14 8 8 27 27 9 9 28 28 11 11 29 29 11 11 30 30 1 1 14 14 15 15 32 32 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 6 6 6 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 22 23 5 22 23 3 11 3 11 4 22 23 4 22 23 4 22 23 8 9 8 9 8 9 12 25 12 25 13 26 13 26 16 27 16 27 16 28 16 28 14 15 14 15 17 29 17 29 18 30 18 30 13 31 13 31 12 31 12 31 1 19 1 19 19 32 19 32 2 18 2 18 2 17 2 17 104.0388 -17.4432 -134.0106 -64.0059 174.5121 57.9447 7.7593 -175.2443 175.1132 -7.8905 62.598 -176.2641 -58.0681 -175.1015 -53.9636 64.2324 -60.9442 60.1937 178.3897 -101.748 77.5957 136.6321 -44.0242 21.0661 -159.5903 179.3622 -1.3545 0.0144 179.2976 -179.3304 0.8817 0.0177 -179.7703 -0.1085 179.7511 -179.3937 0.4658 0.0442 -179.8676 179.8326 -0.0792 -128.6289 49.3861 54.4216 -127.5634 178.7 -0.5737 0.733 -178.5406 -178.942 0.4031 -0.9227 178.4224 0.1699 179.9817 -179.6895 0.1223 -0.1378 -179.9496 179.774 -0.0379 179.9199 -0.0835 -0.7984 179.1982 0.4478 -179.8788 -178.8939 0.7795 -0.2449 179.6149 179.7585 -0.3817 -179.9426 0.1973 0.3829 -179.4772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55051 LenC2= 9379 LenP2D= 29662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.72D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00235 0.00293 0.00584 0.01072 0.01520 0.01702 0.01773 0.02033 0.02068 0.02079 0.02087 0.02090 0.02097 0.02099 0.02102 0.02106 0.02111 0.02115 0.02117 0.02120 0.02122 0.02133 0.02322 0.04132 0.04165 0.04637 0.05356 0.05493 0.09187 0.09364 0.12626 0.12675 0.15491 0.15846 0.15993 0.15997 0.15999 0.16000 0.16002 0.16011 0.16054 0.21089 0.21849 0.21934 0.22001 0.22006 0.22341 0.23399 0.23578 0.24324 0.24598 0.24715 0.25001 0.25043 0.25784 0.26936 0.28988 0.29598 0.31831 0.32213 0.32379 0.32549 0.32581 0.33939 0.34378 0.34395 0.34485 0.34638 0.34874 0.34899 0.34931 0.35045 0.35048 0.35164 0.41592 0.41626 0.42063 0.42450 0.44934 0.45063 0.45399 0.45772 0.45824 0.45911 0.46058 0.46294 0.46947 0.50541 0.91115 RFO step: Lambda=-1.73399727D-08. 1 2 0.00075035 0.00000031 0.00000019 0.00000002 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 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 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 3.42580 3.41662 2.40449 2.77538 2.61451 1.92961 2.94420 2.87718 2.09163 2.08856 2.08470 2.09254 2.68424 2.68322 2.67348 2.07392 2.67020 2.07396 2.85694 2.67886 2.67811 2.67187 2.07092 2.67375 2.07089 2.66206 2.06959 2.65957 2.06721 2.07031 2.66723 2.66826 2.06668 2.14303 2.04631 2.09374 1.96105 1.87627 1.89098 1.92835 1.92870 1.87557 1.95657 1.86336 1.91071 1.92836 1.91294 1.89027 2.10816 2.10803 2.06605 2.11035 2.08231 2.09031 2.11017 2.08373 2.08924 2.14010 2.11250 2.03053 2.15159 2.05010 2.08105 2.09592 2.09225 2.09499 2.09733 2.09227 2.09358 2.09535 2.12740 2.05984 2.10502 2.06439 2.11372 2.08654 2.09839 2.09823 2.06638 2.11586 2.10090 2.09222 2.10965 2.08132 2.11724 2.07428 2.09164 2.02579 -0.08816 -2.13068 -1.10088 3.06835 1.02583 0.08678 -3.06548 -3.07013 0.06080 1.00804 3.08409 -1.11740 3.13334 -1.07378 1.00791 -1.12783 0.94822 3.02992 -1.66920 1.42469 2.51862 -0.67067 0.44519 -2.74411 3.09137 -0.07290 -0.00364 3.11527 -3.09227 0.05786 0.00275 -3.13031 0.00025 3.13368 -3.11855 0.01488 0.00152 -3.13471 3.13456 -0.00167 -2.77954 0.32970 0.37254 -2.80141 3.12412 0.02049 0.01543 -3.08820 -3.13101 0.00026 -0.02042 3.11085 0.00407 3.13811 -3.12934 0.00470 -0.00495 -3.13900 3.13127 -0.00277 -3.13222 -0.00005 -0.02714 3.10503 0.00990 -3.13373 -3.12107 0.01848 -0.01227 3.12128 3.13902 -0.01062 3.13944 0.00570 -0.00014 -3.13389 -0.00004 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00008 -0.00002 0.00006 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00003 -0.00006 0.00009 -0.00004 0.00014 -0.00006 0.00001 0.00002 -0.00007 -0.00011 0.00004 -0.00001 0.00006 0.00004 -0.00002 0.00003 -0.00006 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00005 0.00003 0.00002 0.00008 -0.00008 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00002 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-0.00004 0.00000 -0.00006 -0.00003 0.00005 0.00001 0.00009 0.00008 0.00002 0.00003 -0.00003 -0.00008 0.00018 -0.00016 0.00009 0.00009 -0.00016 0.00015 -0.00010 -0.00016 -0.00018 -0.00002 0.00007 0.00001 0.00000 -0.00012 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00006 0.00002 0.00001 -0.00003 -0.00007 0.00010 -0.00005 0.00013 -0.00006 0.00002 0.00000 -0.00004 -0.00015 0.00003 -0.00004 0.00010 0.00003 0.00003 0.00008 -0.00010 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00011 -0.00009 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00004 0.00000 -0.00010 0.00010 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00004 -0.00003 0.00006 0.00000 -0.00003 -0.00002 -0.00008 -0.00011 -0.00011 -0.00004 -0.00003 0.00004 0.00010 0.00011 0.00023 0.00019 0.00020 0.00032 0.00017 0.00019 0.00030 -0.00106 -0.00106 -0.00122 -0.00122 -0.00117 -0.00117 0.00011 0.00021 0.00011 0.00022 -0.00012 -0.00005 -0.00012 -0.00005 -0.00002 0.00000 -0.00013 -0.00011 0.00003 0.00003 -0.00004 -0.00004 -0.00053 -0.00031 -0.00060 -0.00038 0.00012 0.00017 -0.00010 -0.00005 -0.00014 -0.00008 0.00007 0.00013 -0.00007 -0.00001 -0.00009 -0.00002 0.00007 0.00000 0.00007 0.00000 -0.00008 0.00002 -0.00013 -0.00002 0.00003 -0.00003 -0.00002 -0.00008 -0.00004 0.00019 -0.00015 0.00009 0.00012 -0.00011 0.00017 -0.00006 3.42564 3.41644 2.40447 2.77545 2.61453 1.92961 2.94408 2.87721 2.09165 2.08856 2.08469 2.09253 2.68420 2.68325 2.67350 2.07391 2.67018 2.07396 2.85695 2.67883 2.67815 2.67185 2.07093 2.67378 2.07089 2.66208 2.06960 2.65955 2.06722 2.07031 2.66730 2.66828 2.06669 2.14300 2.04624 2.09384 1.96100 1.87640 1.89093 1.92837 1.92870 1.87552 1.95643 1.86339 1.91067 1.92846 1.91297 1.89029 2.10824 2.10792 2.06607 2.11033 2.08232 2.09031 2.11016 2.08374 2.08925 2.14010 2.11252 2.03051 2.15170 2.05001 2.08103 2.09593 2.09224 2.09499 2.09732 2.09228 2.09357 2.09539 2.12740 2.05980 2.10503 2.06429 2.11382 2.08654 2.09839 2.09822 2.06641 2.11585 2.10089 2.09225 2.10962 2.08131 2.11724 2.07431 2.09161 2.02585 -0.08817 -2.13072 -1.10090 3.06827 1.02572 0.08667 -3.06552 -3.07016 0.06084 1.00813 3.08421 -1.11717 3.13353 -1.07358 1.00823 -1.12766 0.94841 3.03022 -1.67026 1.42363 2.51741 -0.67189 0.44401 -2.74528 3.09148 -0.07269 -0.00353 3.11549 -3.09238 0.05781 0.00264 -3.13036 0.00023 3.13368 -3.11868 0.01477 0.00155 -3.13468 3.13452 -0.00171 -2.78006 0.32939 0.37195 -2.80179 3.12424 0.02066 0.01533 -3.08825 -3.13115 0.00018 -0.02034 3.11098 0.00400 3.13811 -3.12943 0.00468 -0.00488 -3.13899 3.13134 -0.00277 -3.13230 -0.00003 -0.02727 3.10501 0.00993 -3.13376 -3.12110 0.01840 -0.01231 3.12147 3.13887 -0.01053 3.13956 0.00559 0.00003 -3.13394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.003097 0.000750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.430690e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 17 19 10 6 10 24 6 7 20 21 22 23 8 9 12 25 13 26 11 14 15 16 27 16 28 17 29 18 30 31 19 19 32 1.8129 1.808 1.2724 1.4687 1.3835 1.0211 1.558 1.5225 1.1068 1.1052 1.1032 1.1073 1.4204 1.4199 1.4147 1.0975 1.413 1.0975 1.5118 1.4176 1.4172 1.4139 1.0959 1.4149 1.0959 1.4087 1.0952 1.4074 1.0939 1.0956 1.4114 1.412 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 6 6 6 7 7 20 4 4 4 5 5 22 5 5 8 7 7 12 7 7 13 3 3 4 10 10 14 8 8 16 9 9 16 11 11 17 11 11 18 12 12 13 1 1 14 15 15 19 2 2 17 4 4 4 5 5 5 5 5 5 6 6 6 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 17 17 17 18 18 18 19 19 19 10 24 24 7 20 21 20 21 21 5 22 23 22 23 23 8 9 9 12 25 25 13 26 26 4 11 11 14 15 15 16 27 27 16 28 28 17 29 29 18 30 30 13 31 31 14 19 19 19 32 32 17 18 18 122.7867 117.2452 119.9627 112.36 107.5024 108.3453 110.4863 110.5064 107.4621 112.1033 106.7626 109.4755 110.4867 109.6034 108.3042 120.7886 120.781 118.3757 120.914 119.3075 119.7658 120.9041 119.3892 119.7049 122.6189 121.0374 116.3408 123.277 117.4622 119.2353 120.0875 119.877 120.0338 120.1681 119.878 119.9532 120.0549 121.8908 118.02 120.6089 118.281 121.1074 119.5497 120.2291 120.2198 118.3949 121.23 120.3728 119.8754 120.874 119.2506 121.3091 118.8472 119.8421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 24 24 24 6 6 24 24 7 7 7 20 20 20 21 21 21 6 6 20 20 21 21 5 5 9 9 5 5 8 8 7 7 25 25 7 7 26 26 3 3 4 4 10 10 15 15 10 10 14 14 8 8 27 27 9 9 28 28 11 11 29 29 11 11 30 30 1 1 14 14 15 15 32 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 6 6 6 6 6 6 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 22 23 5 22 23 3 11 3 11 4 22 23 4 22 23 4 22 23 8 9 8 9 8 9 12 25 12 25 13 26 13 26 16 27 16 27 16 28 16 28 14 15 14 15 17 29 17 29 18 30 18 30 13 31 13 31 12 31 12 31 1 19 1 19 19 32 19 32 2 18 2 18 2 17 2 116.0693 -5.0514 -122.0793 -63.0759 175.8033 58.7755 4.9719 -175.6393 -175.9053 3.4835 57.7562 176.7056 -64.0221 179.5273 -61.5233 57.7491 -64.6202 54.3292 173.6016 -95.6379 81.629 144.3065 -38.4266 25.5073 -157.2259 177.1227 -4.1771 -0.2086 178.4916 -177.1737 3.315 0.1578 -179.3535 0.0145 179.5467 -178.6798 0.8525 0.0872 -179.6056 179.5969 -0.0958 -159.2557 18.8904 21.3451 -160.5088 178.999 1.1742 0.8841 -176.9407 -179.3936 0.0148 -1.1697 178.2386 0.2333 179.8007 -179.2982 0.2692 -0.2838 -179.8512 179.4087 -0.1587 -179.463 -0.0029 -1.5551 177.905 0.5672 -179.5496 -178.8243 1.0589 -0.7029 178.836 179.8526 -0.6085 179.8769 0.3267 -0.0082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.07259999999985 AuxInfo=1/0/N:16,12,13,8,9,15,18,5,6,14,7,11,19,17,10,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:32ClClO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s3s4;s10;s8;s9;s11;s11;s12s13;s1s14;s15;s2s17s18;s5;s5;s6;s6;s4;s8;s9;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.109160 0.000000 6.166293 6.724299 0.000000 5.537375 6.732313 2.284706 0.000000 7.033065 8.852277 3.756010 2.499728 0.000000 6.879538 8.204884 2.810784 1.481549 1.539418 0.000000 6.667310 8.811063 4.820989 3.014477 1.503459 2.522049 0.000000 5.650680 8.113120 5.150879 3.409158 2.520650 3.460073 1.403178 0.000000 7.631249 9.729185 5.876450 3.900969 2.520815 3.243992 1.403805 2.425549 0.000000 5.216757 6.000113 1.219789 1.392843 3.456797 2.500702 4.188468 4.362702 5.224780 0.000000 3.986825 4.497183 2.399550 2.441925 4.654540 3.833441 5.056778 4.868097 6.089293 1.503539 0.000000 5.764311 8.428038 6.402291 4.497134 3.804921 4.654588 2.426926 1.397740 2.796857 5.494675 5.768015 0.000000 7.711019 9.989026 6.996952 4.878615 3.804240 4.495711 2.426549 2.796377 1.396943 6.198735 6.826834 2.419455 0.000000 2.692273 4.000907 3.517439 3.027225 4.876462 4.425620 4.930664 4.363500 6.004942 2.526605 1.399794 5.048688 6.515838 0.000000 4.505162 3.988267 2.995471 3.551251 5.891830 4.872422 6.370896 6.247629 7.320917 2.495453 1.402424 7.099524 8.056991 2.435658 0.000000 6.853816 9.380282 7.226973 5.131499 4.308797 5.080653 2.805391 2.424034 2.424341 6.317123 6.688235 1.398072 1.398921 6.099062 7.959369 0.000000 1.712921 2.698827 4.709021 4.355770 6.245675 5.789575 6.174719 5.457445 7.183123 3.798270 2.409134 5.907817 7.526693 1.397376 2.792263 6.951836 0.000000 4.003267 2.693967 4.343189 4.741115 7.070077 6.142441 7.377573 7.056590 8.315397 3.787445 2.425950 7.734177 8.894062 2.818740 1.397250 8.629591 2.429954 0.000000 2.701076 1.712332 5.040766 5.058093 7.213378 6.521642 7.286161 6.713005 8.247708 4.287805 2.784872 7.207777 8.651127 2.429366 2.412108 8.175033 1.401234 1.398014 0.000000 8.133270 9.932025 4.431648 3.445954 1.110345 2.172470 2.156228 3.334956 2.732948 4.349743 5.654164 4.509430 4.084795 5.961809 6.828793 4.811778 7.339779 8.062579 8.277443 0.000000 6.698100 8.579962 3.485805 2.764079 1.110620 2.179945 2.164800 2.644383 3.420500 3.324438 4.453866 4.030029 4.574955 4.595083 5.726007 4.820687 5.952894 6.867271 6.956238 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0.18837 1.17432 0.81394 0.74931 0.53370 0.92038 0.89919 0.81792 0.19216 0.05852 0.21663 1.17436 0.81401 0.75390 0.55374 0.89643 0.93565 0.79217 0.06198 0.20112 0.21818 1.17438 0.81415 0.75522 0.52319 0.83838 0.94127 0.84280 0.12603 0.12320 0.10800 1.17432 0.81389 0.74636 0.61776 0.94588 0.81830 0.84986 -0.03734 0.00334 0.17574 1.17436 0.81406 0.75447 0.50239 0.94070 0.88607 0.80089 0.15834 -0.03851 0.19720 1.17433 0.81392 0.74891 0.61137 0.84164 0.89938 0.87146 -0.06159 0.04372 0.19246 0.50959 0.27090 0.51029 0.25947 0.50175 0.23888 0.51232 0.26063 0.49554 0.17296 0.51998 0.23878 0.52000 0.23706 0.51899 0.24605 0.51916 0.24926 0.51246 0.21600 0.51175 0.21965 0.51901 0.24502 0.51198 0.22566 2.6291 -0.9384 -1.8458 3.3466 -119.0879 -130.9412 -123.7873 -2.3328 -0.2811 -4.6818 5.5176 -6.3357 0.8181 -2.3328 -0.2811 -4.6818 160.4429 32.8598 -31.3496 90.8494 64.0362 -61.2807 58.0906 26.5779 -25.6631 11.7005 -7975.7631 -2486.8644 -472.9340 -440.6340 44.1159 -327.4937 83.1221 128.0063 136.4230 -1663.2834 -1407.6013 -482.8140 50.7459 60.5497 -105.9531 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 0 281.07259999999985 AuxInfo=1/0/N:16,12,13,8,9,15,18,5,6,14,7,11,19,17,10,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:32ClClO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s3s4;s10;s8;s9;s11;s11;s12s13;s1s14;s15;s2s17s18;s5;s5;s6;s6;s4;s8;s9;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.290950 0.000000 6.457627 6.846514 0.000000 5.489960 6.927061 2.330472 0.000000 7.156660 9.086158 3.979409 2.511242 0.000000 6.857385 8.386598 2.871097 1.468666 1.558002 0.000000 6.599131 8.985087 5.000897 3.004165 1.522537 2.559358 0.000000 5.588192 8.207448 5.302179 3.344699 2.559254 3.462559 1.420438 0.000000 7.368509 9.891855 6.048585 3.928300 2.558696 3.335973 1.419899 2.439427 0.000000 5.348797 6.149745 1.272402 1.383542 3.574256 2.504363 4.254849 4.386202 5.287800 0.000000 4.104514 4.640125 2.426579 2.460894 4.753717 3.849237 5.096070 4.847220 6.121222 1.511826 0.000000 5.457514 8.430134 6.519143 4.431478 3.862652 4.675625 2.466569 1.414742 2.822300 5.480620 5.689419 0.000000 7.273491 10.080628 7.139537 4.886908 3.860475 4.581104 2.464470 2.820937 1.413007 6.226221 6.809134 2.444218 0.000000 2.774840 4.123279 3.699582 2.938552 4.989178 4.383205 4.911325 4.330448 5.879883 2.578183 1.417593 4.877919 6.296289 0.000000 4.627824 4.095685 2.852391 3.712493 6.008558 4.992001 6.479711 6.245001 7.502513 2.504034 1.417193 7.077350 8.209958 2.445484 0.000000 6.373768 9.391882 7.347248 5.100911 4.374931 5.138136 2.853312 2.450747 2.451102 6.312014 6.620954 1.413891 1.414888 5.853361 8.020465 0.000000 1.812853 2.813039 4.857094 4.335958 6.365077 5.788126 6.176512 5.428227 7.092218 3.857973 2.448322 5.737891 7.334828 1.408700 2.815383 6.716132 0.000000 4.126273 2.779555 4.251132 4.894884 7.192934 6.262433 7.484581 7.051617 8.485346 3.811943 2.453632 7.695574 9.029836 2.826376 1.407386 8.669425 2.443208 0.000000 2.816358 1.807995 5.082699 5.146452 7.346856 6.598279 7.356501 6.705864 8.307706 4.342680 2.832345 7.115883 8.644838 2.446886 2.440111 8.095563 1.411439 1.411983 0.000000 8.253823 10.160934 4.655175 3.436465 1.106844 2.165578 2.173205 3.401890 2.744606 4.456323 5.745996 4.595483 4.129630 6.069176 6.940453 4.889472 7.454813 8.180409 8.406051 0.000000 7.046243 8.859589 3.793195 2.787933 1.105219 2.175502 2.172233 2.689452 3.440751 3.512173 4.619260 4.092065 4.619894 4.885200 5.805897 4.883801 6.215832 6.964718 7.142133 1.783474 0.000000 7.503692 8.678815 2.375201 2.075701 2.201697 1.103178 3.510423 4.382967 4.319430 2.540164 4.040163 5.674331 5.623841 4.864142 4.957419 6.201391 6.246416 6.320545 6.870868 2.515278 2.481371 0.000000 7.318682 8.900649 3.622767 2.113662 2.193439 1.107323 2.842138 3.938188 3.130522 3.228837 4.480332 4.954049 4.337215 4.955316 5.589989 5.121211 6.320373 6.828910 7.141875 2.479047 3.090317 1.791778 0.000000 4.825148 6.631485 3.236630 1.021103 2.843133 2.138391 2.784533 2.889096 3.577053 2.089972 2.607934 3.734123 4.289018 2.583380 3.969470 4.357975 3.922663 4.947269 4.929201 3.831016 3.226886 2.989055 2.499173 0.000000 5.222763 7.657194 4.866840 3.267931 2.760603 3.589336 2.179044 1.097473 3.434640 4.013101 4.369595 2.178894 3.918219 3.886136 5.700317 3.443107 4.950384 6.474851 6.160023 3.706411 2.458642 4.333752 4.317243 2.978201 0.000000 8.259848 10.617424 6.220943 4.263274 2.760924 3.364157 2.179465 3.435398 1.097492 5.617605 6.623502 3.919754 2.176692 6.570268 7.946408 3.443079 7.840593 9.023979 8.978500 2.563225 3.776835 4.214960 2.903175 4.089212 4.343211 0.000000 4.961424 8.064167 7.005746 5.057042 4.736601 5.505953 3.455755 2.178781 3.918145 5.928160 5.891075 1.095885 3.439046 4.892110 7.211320 2.179701 5.524012 7.654764 6.916823 5.535977 4.785052 6.459938 5.879607 4.324935 2.505534 5.015583 0.000000 8.106201 10.924320 8.009732 5.755155 4.734498 5.363405 3.453807 3.916777 2.177216 7.118068 7.719316 3.438333 1.095868 7.218677 9.098829 2.179718 8.223502 9.913132 9.522651 4.840738 5.575550 6.381743 4.937850 5.159386 5.014005 2.502765 4.346439 0.000000 2.855394 4.965410 4.067560 2.691100 4.363986 4.012889 4.031523 3.329995 4.965718 2.845463 2.202134 3.787741 5.285973 1.095182 3.452213 4.774164 2.152531 3.920467 3.423973 5.460235 4.333291 4.693489 4.554737 2.069183 2.994972 5.748851 3.829134 6.231383 0.000000 5.720998 4.963119 2.503379 3.992970 6.191904 5.062445 6.887254 6.831670 7.910107 2.659703 2.161979 7.793262 8.755212 3.427247 1.093922 8.704694 3.908939 2.183626 3.439423 7.014055 5.976582 4.796038 5.650990 4.475280 6.289959 8.230500 8.020997 9.625136 4.348823 0.000000 6.622957 9.770168 8.333939 6.073512 5.470427 6.193352 3.948869 3.444703 3.444502 7.248216 7.419776 2.181526 2.182325 6.520030 8.790286 1.095560 7.220793 9.320831 8.619309 5.966082 5.960161 7.268252 6.126296 5.258439 4.348981 4.347984 2.513967 2.513464 5.445471 9.540201 0.000000 4.983830 2.888110 4.915504 5.852834 8.155907 7.166651 8.527629 8.125770 9.531563 4.684557 3.449018 8.787322 10.103683 3.919944 2.180929 9.761097 3.429489 1.093643 2.167681 9.109379 7.901057 7.118804 7.719501 5.975423 7.524203 10.031770 8.732892 10.976081 5.013795 2.533818 10.407511 0.000000 0.4774319 0.1574957 0.1219816 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= 223 223 223 223 223 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55051 LenC2= 9375 LenP2D= 29579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.90D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1628.02288279557 -1627.40334961788 0.619533177691 -1628.08906263566 -0.685713017783 -1628.31208236519 -0.223019729535 -1628.34772562853 -0.035643263337 -1628.37642448678 -0.028698858255 -1628.38007088294 -0.003646396152 -1628.38051324022 -0.000442357278 -1628.38058183172 -0.000068591503 -1628.38058467473 -0.000002843013 -1628.38075477938 -0.000170104650 -1628.38075460182 0.000000177560 -1628.38075500597 -0.000000404149 -1628.38075526043 -0.000000254458 -1628.38075531455 -0.000000054117 -1628.38075531724 -0.000000002695 -1628.38075531748 -0.000000000238 -1628.38075531750 -0.000000000016 -1628.38075531747 0.000000000030 -1628.38075532 19 1.623221342642e+03 -6.906575511702e+03 2.118924998577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03436652e+00 -3.69198317e-01 -7.26208937e-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 17 17 8 7 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 0.006936483 -0.044772319 0.019611947 -0.040827255 -0.027019381 -0.002722341 -0.009576760 0.065127015 0.024727643 0.008874233 0.008036598 0.005198250 0.004812914 0.008789704 0.010275978 -0.005401626 0.009319271 -0.006181828 -0.001100125 0.009062224 0.006364521 -0.003356440 -0.000869139 0.002034985 0.001830390 0.002014043 -0.002920490 0.011852186 -0.056006299 -0.026041198 0.009658698 0.006795172 -0.000663563 -0.004865978 -0.010092455 0.005001257 0.007604196 -0.001333181 -0.008638503 0.004071948 -0.000344601 -0.000970011 -0.004285129 0.009648258 -0.002607979 0.002749400 -0.009763900 -0.002042395 0.001007470 0.026968161 -0.009870637 -0.003087844 0.006744577 -0.003366839 0.020531473 0.017924696 -0.000373013 -0.001142890 -0.000049383 -0.003341538 -0.001812567 -0.000727862 -0.003892237 -0.002700629 -0.010336379 -0.002053723 -0.000550261 -0.000404010 0.003936021 -0.003901221 -0.004665216 -0.002604778 -0.003400010 0.002019797 0.004769590 0.002492515 0.005152164 -0.002188308 -0.001721700 -0.003760151 0.002120387 0.003337248 -0.000961921 -0.003138470 0.001427530 -0.001205104 0.000737130 0.000601331 0.000275196 0.000381972 0.001556869 -0.004837781 -0.001015415 -0.001614450 -0.000727795 -0.000526414 0.065127015 0.013344303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1628.40025567660 -1628.40029804651 -0.000042369908 -1628.40029774465 0.000000301852 -1628.40029819583 -0.000000451172 -1628.40029826016 -0.000000064335 -1628.40029827642 -0.000000016261 -1628.40029827688 -0.000000000455 -1628.40029827686 0.000000000019 -1628.40029827688 -0.000000000025 -1628.40029828 9 1.622213297426e+03 -6.866673898322e+03 2.099537957531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 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 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 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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 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 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 N 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 0.74384 1.22400 0.97486 1.00986 1.09264 0.92387 1.80302 1.78205 1.80223 0.22709 0.22890 0.22775 0.92921 0.66019 0.91248 0.94039 0.56556 0.96575 0.74384 1.22400 0.97483 1.00994 1.09342 0.92141 1.78882 1.79610 1.80236 0.22830 0.22758 0.22771 0.74753 0.84155 0.91438 0.67990 0.81064 0.96629 1.13252 0.85920 0.97187 0.86384 1.29220 1.03641 1.04740 0.45885 0.23003 0.38613 1.15915 0.83116 0.82340 0.71200 0.96410 0.99535 1.15338 0.11234 0.18908 0.44722 1.17426 0.81418 0.72277 0.68945 0.90165 0.87445 0.90050 0.16884 0.11210 0.18672 1.17432 0.81426 0.73265 0.63335 0.80432 0.90857 0.92081 0.05767 0.16075 0.16693 1.17442 0.81401 0.75578 0.39811 0.83658 0.90251 0.83481 -0.00387 -0.15748 -0.01663 1.17440 0.81405 0.75188 0.55093 0.84499 0.91463 0.85000 0.24813 0.04720 0.22968 1.17440 0.81406 0.75162 0.55331 0.84278 0.92733 0.84046 0.17282 0.13228 0.19005 1.17452 0.81404 0.78952 0.23607 0.87139 0.87305 0.75040 0.10126 0.06594 0.16538 1.17437 0.81391 0.75635 0.45857 0.91698 0.90023 0.78449 -0.11943 -0.23509 0.22328 1.17443 0.81415 0.75605 0.52304 0.83521 0.92696 0.83892 0.13902 0.07951 0.14100 1.17443 0.81415 0.75656 0.52116 0.84482 0.91332 0.84301 0.19428 -0.02434 0.18533 1.17435 0.81395 0.74948 0.55163 0.93101 0.91230 0.77955 0.16128 0.00906 0.22924 1.17439 0.81402 0.75583 0.56326 0.90506 0.96433 0.73961 0.05401 0.18305 0.21648 1.17442 0.81418 0.75522 0.53662 0.83292 0.93682 0.83261 0.11854 0.12737 0.11144 1.17445 0.81391 0.74038 0.68079 0.93295 0.77275 0.84153 -0.08492 -0.01980 0.24165 1.17438 0.81407 0.75477 0.52354 0.95797 0.89006 0.76781 0.15631 -0.06662 0.22804 1.17447 0.81395 0.74542 0.66028 0.82003 0.88770 0.83541 -0.08765 0.01073 0.24113 0.51085 0.26977 0.51187 0.26147 0.50675 0.22770 0.51421 0.25934 0.49470 0.17845 0.51538 0.23789 0.51591 0.24864 0.51546 0.25097 0.51574 0.25579 0.51140 0.23600 0.50741 0.20709 0.51538 0.25187 0.51004 0.22645 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 Cl Cl O N 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 -0.013671 0.001405 -0.278449 -0.387193 -0.544928 -0.373614 0.461744 -0.425900 -0.399101 0.158435 0.326333 -0.228283 -0.222720 -0.311836 -0.370063 -0.240138 -0.093692 -0.200334 -0.101474 0.219386 0.226662 0.265554 0.226449 0.326844 0.246730 0.235450 0.233569 0.228477 0.252596 0.285505 0.232749 0.263508 0.00000 1.16634714e+00 -2.70134129e-01 -4.27777218e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9646 -0.6866 -1.0873 3.2314 -118.5110 -132.9978 -124.9444 -3.6952 -3.9107 -1.9563 6.9734 -7.5134 0.5400 -3.6952 -3.9107 -1.9563 153.9563 41.4278 0.6426 95.8451 77.1544 -39.0489 58.9748 31.8575 -4.4444 5.8042 -7945.4837 -2776.2656 -325.7043 -517.5771 -130.8529 -364.3501 53.6230 23.4984 78.0415 -1706.6899 -1421.1643 -502.9544 48.1584 7.9650 -108.8232 0 -1628.4002983 5.484E-9 1.613E-5 5.1845355,-5.5859921,0.4014567,-2.7472621,-2.9075292,-1.4544379 C01 [X(C15H13Cl2N1O1)] 1.1663471 -0.2701341 -0.4277772 @ -0.000010016 0.000038114 -0.000005834 0.000034508 0.000028434 -0.000004569 0.000002574 0.000002772 0.000001140 -0.000014435 -0.000019487 0.000001942 -0.000008234 0.000010865 -0.000020163 0.000029350 0.000016931 0.000010445 -0.000020196 -0.000019081 0.000019625 0.000005876 0.000009773 0.000002202 0.000002160 -0.000004735 -0.000014031 -0.000006061 0.000018814 -0.000007661 0.000038964 -0.000027827 0.000015021 0.000001993 -0.000007398 -0.000003421 0.000002594 0.000006945 -0.000004583 -0.000013466 0.000032953 -0.000012800 -0.000042748 0.000007152 -0.000000178 -0.000005255 -0.000006571 0.000009045 0.000027053 -0.000055120 0.000009033 0.000027505 0.000013184 -0.000009051 -0.000067870 -0.000024865 0.000011924 0.000007220 0.000000414 0.000006304 -0.000002388 -0.000000895 -0.000004392 0.000001204 -0.000003830 -0.000001876 -0.000000761 -0.000008611 0.000002854 0.000007287 -0.000000281 -0.000000027 -0.000002324 -0.000001604 -0.000002652 0.000001519 -0.000001209 -0.000000720 -0.000003168 -0.000001678 0.000001337 -0.000000777 -0.000004366 0.000000157 -0.000000252 -0.000004820 0.000001563 0.000012973 0.000005119 -0.000002067 -0.000002599 -0.000003837 0.000000166 -0.000002226 0.000004744 0.000001267 281.07259999999985 AuxInfo=1/0/N:16,12,13,8,9,15,18,5,6,14,7,11,19,17,10,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:32ClClO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s3s4;s10;s8;s9;s11;s11;s12s13;s1s14;s15;s2s17s18;s5;s5;s6;s6;s4;s8;s9;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000186123 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H13Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.07259999999985 0 1 AuxInfo=1/0/N:16,12,13,8,9,15,18,5,6,14,7,11,19,17,10,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:32ClClO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s3s4;s10;s8;s9;s11;s11;s12s13;s1s14;s15;s2s17s18;s5;s5;s6;s6;s4;s8;s9;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11010.inp" -scrdir="/scratch/" chk=000186123-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 000186123 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 35 35 16 14 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 34.9688527 34.9688527 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 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 2 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 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| 0.000139 0.000040 0.073341 0.022027 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.390747e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1516.5222960666 232 532 232 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.07259999999985 AuxInfo=1/0/N:16,12,13,8,9,15,18,5,6,14,7,11,19,17,10,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:32ClClO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s3s4;s10;s8;s9;s11;s11;s12s13;s1s14;s15;s2s17s18;s5;s5;s6;s6;s4;s8;s9;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.290950 0.000000 6.457628 6.846514 0.000000 5.489960 6.927061 2.330472 0.000000 7.156660 9.086159 3.979409 2.511242 0.000000 6.857385 8.386599 2.871098 1.468667 1.558001 0.000000 6.599131 8.985087 5.000897 3.004165 1.522537 2.559358 0.000000 5.588192 8.207448 5.302179 3.344700 2.559254 3.462559 1.420438 0.000000 7.368509 9.891855 6.048585 3.928300 2.558695 3.335972 1.419899 2.439427 0.000000 5.348798 6.149745 1.272402 1.383542 3.574256 2.504364 4.254849 4.386203 5.287800 0.000000 4.104514 4.640126 2.426579 2.460894 4.753717 3.849237 5.096070 4.847220 6.121222 1.511826 0.000000 5.457514 8.430134 6.519143 4.431478 3.862652 4.675625 2.466569 1.414742 2.822300 5.480620 5.689419 0.000000 7.273492 10.080629 7.139538 4.886908 3.860475 4.581104 2.464470 2.820937 1.413007 6.226222 6.809134 2.444219 0.000000 2.774841 4.123280 3.699582 2.938551 4.989178 4.383205 4.911324 4.330448 5.879883 2.578183 1.417593 4.877918 6.296289 0.000000 4.627824 4.095685 2.852392 3.712494 6.008559 4.992002 6.479711 6.245001 7.502513 2.504034 1.417193 7.077350 8.209959 2.445484 0.000000 6.373768 9.391882 7.347248 5.100912 4.374931 5.138135 2.853313 2.450747 2.451102 6.312015 6.620954 1.413891 1.414888 5.853361 8.020466 0.000000 1.812853 2.813040 4.857094 4.335958 6.365077 5.788127 6.176512 5.428227 7.092218 3.857974 2.448323 5.737891 7.334828 1.408700 2.815383 6.716132 0.000000 4.126273 2.779555 4.251132 4.894884 7.192934 6.262433 7.484580 7.051617 8.485346 3.811943 2.453632 7.695573 9.029836 2.826376 1.407385 8.669425 2.443208 0.000000 2.816359 1.807995 5.082699 5.146453 7.346856 6.598280 7.356501 6.705865 8.307706 4.342680 2.832346 7.115883 8.644839 2.446887 2.440111 8.095564 1.411439 1.411983 0.000000 8.253824 10.160935 4.655176 3.436465 1.106844 2.165578 2.173205 3.401890 2.744606 4.456324 5.745996 4.595484 4.129630 6.069176 6.940453 4.889472 7.454813 8.180409 8.406051 0.000000 7.046244 8.859590 3.793195 2.787934 1.105220 2.175503 2.172233 2.689453 3.440751 3.512174 4.619260 4.092065 4.619895 4.885200 5.805897 4.883802 6.215832 6.964718 7.142134 1.783474 0.000000 7.503692 8.678815 2.375201 2.075701 2.201696 1.103179 3.510423 4.382967 4.319430 2.540164 4.040163 5.674332 5.623842 4.864142 4.957419 6.201392 6.246416 6.320545 6.870869 2.515278 2.481371 0.000000 7.318681 8.900650 3.622767 2.113661 2.193438 1.107322 2.842137 3.938187 3.130522 3.228837 4.480332 4.954049 4.337215 4.955315 5.589990 5.121210 6.320373 6.828909 7.141875 2.479047 3.090317 1.791778 0.000000 4.825148 6.631485 3.236630 1.021103 2.843133 2.138391 2.784532 2.889096 3.577053 2.089973 2.607934 3.734123 4.289019 2.583379 3.969471 4.357975 3.922663 4.947269 4.929201 3.831016 3.226887 2.989054 2.499173 0.000000 5.222763 7.657194 4.866840 3.267931 2.760603 3.589336 2.179043 1.097473 3.434640 4.013101 4.369594 2.178893 3.918219 3.886136 5.700317 3.443108 4.950384 6.474851 6.160023 3.706411 2.458642 4.333751 4.317242 2.978200 0.000000 8.259848 10.617424 6.220943 4.263274 2.760924 3.364157 2.179466 3.435398 1.097492 5.617605 6.623502 3.919755 2.176692 6.570267 7.946408 3.443080 7.840593 9.023978 8.978500 2.563225 3.776836 4.214960 2.903175 4.089212 4.343211 0.000000 4.961424 8.064168 7.005746 5.057042 4.736601 5.505952 3.455754 2.178780 3.918144 5.928160 5.891075 1.095884 3.439046 4.892109 7.211320 2.179701 5.524011 7.654763 6.916823 5.535976 4.785052 6.459938 5.879606 4.324935 2.505534 5.015582 0.000000 8.106202 10.924320 8.009732 5.755156 4.734497 5.363404 3.453807 3.916776 2.177216 7.118068 7.719316 3.438334 1.095868 7.218677 9.098829 2.179718 8.223502 9.913132 9.522651 4.840738 5.575550 6.381743 4.937850 5.159386 5.014005 2.502765 4.346438 0.000000 2.855394 4.965410 4.067561 2.691100 4.363986 4.012889 4.031523 3.329995 4.965718 2.845463 2.202134 3.787740 5.285973 1.095182 3.452213 4.774164 2.152531 3.920467 3.423974 5.460235 4.333292 4.693489 4.554737 2.069184 2.994972 5.748851 3.829134 6.231383 0.000000 5.720998 4.963119 2.503378 3.992970 6.191904 5.062446 6.887253 6.831670 7.910107 2.659703 2.161978 7.793262 8.755212 3.427247 1.093922 8.704694 3.908939 2.183625 3.439423 7.014055 5.976582 4.796038 5.650989 4.475279 6.289958 8.230500 8.020996 9.625135 4.348823 0.000000 6.622957 9.770168 8.333939 6.073512 5.470427 6.193352 3.948869 3.444703 3.444502 7.248217 7.419776 2.181526 2.182326 6.520030 8.790287 1.095560 7.220793 9.320831 8.619309 5.966083 5.960161 7.268253 6.126296 5.258440 4.348981 4.347984 2.513967 2.513465 5.445472 9.540201 0.000000 4.983830 2.888111 4.915503 5.852834 8.155907 7.166651 8.527629 8.125769 9.531562 4.684556 3.449018 8.787322 10.103683 3.919943 2.180928 9.761097 3.429489 1.093642 2.167681 9.109378 7.901057 7.118803 7.719500 5.975422 7.524202 10.031769 8.732892 10.976081 5.013795 2.533818 10.407510 0.000000 C15H13Cl2NO 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 0 281.07259999999985 AuxInfo=1/0/N:16,12,13,8,9,15,18,5,6,14,7,11,19,17,10,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:32ClClO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s3s4;s10;s8;s9;s11;s11;s12s13;s1s14;s15;s2s17s18;s5;s5;s6;s6;s4;s8;s9;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4774319 0.1574956 0.1219816 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= 11026 NPrTT= 55051 LenC2= 9375 LenP2D= 29579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.90D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1628.06356985163 -1627.34102692219 0.722542929438 -1628.10628920234 -0.765262280152 -1628.36122328636 -0.254934084018 -1628.38131137058 -0.020088084221 -1628.39832266179 -0.017011291210 -1628.39987792946 -0.001555267664 -1628.40016886308 -0.000290933628 -1628.40021554444 -0.000046681358 -1628.40022265051 -0.000007106066 -1628.40028661121 -0.000063960706 -1628.40027829223 0.000008318988 -1628.40028780966 -0.000009517434 -1628.40028792387 -0.000000114209 -1628.40028808680 -0.000000162931 -1628.40028810717 -0.000000020369 -1628.40028810780 -0.000000000627 -1628.40028810790 -0.000000000104 -1628.40028810790 -0.000000000003 -1628.40028811 19 1.622213441256e+03 -6.866674173686e+03 2.099538148255e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604124. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.20D-14 1.01D-09 XBig12= 4.84D+02 9.83D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.20D-14 1.01D-09 XBig12= 1.37D+02 2.25D+00. 96 vectors produced by pass 2 Test12= 1.20D-14 1.01D-09 XBig12= 8.37D-01 1.38D-01. 96 vectors produced by pass 3 Test12= 1.20D-14 1.01D-09 XBig12= 5.91D-04 2.22D-03. 74 vectors produced by pass 4 Test12= 1.20D-14 1.01D-09 XBig12= 1.49D-07 3.67D-05. 14 vectors produced by pass 5 Test12= 1.20D-14 1.01D-09 XBig12= 1.97D-11 3.13D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.01D-09 XBig12= 3.16D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 474 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.005 9.909 224.440 -21.099 4.087 101.840 393.908 26.138 469.344 -56.993 15.479 181.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2347.600S 2017-10-10T00:32:49.000+02:00 -100.72115 -100.72086 -18.73963 -14.03623 -10.01260 -9.99289 -9.99247 -9.94613 -9.94555 -9.94407 -9.94032 -9.93195 -9.92764 -9.91846 -9.91837 -9.91683 -9.91679 -9.91671 -9.91508 -9.20006 -9.19977 -7.02618 -7.02589 -7.01200 -7.01180 -7.01143 -7.01106 -0.95308 -0.85518 -0.84546 -0.79182 -0.78943 -0.78114 -0.72636 -0.70418 -0.68988 -0.68547 -0.66599 -0.60702 -0.58690 -0.56619 -0.55696 -0.54293 -0.53118 -0.50237 -0.47001 -0.45819 -0.45519 -0.43818 -0.42469 -0.41941 -0.41023 -0.40690 -0.39562 -0.39111 -0.38481 -0.38364 -0.37099 -0.35701 -0.35503 -0.34903 -0.33791 -0.33035 -0.32718 -0.31132 -0.30746 -0.30432 -0.29925 -0.29390 -0.27454 -0.24941 -0.23896 -0.23551 -0.23429 -0.22246 -0.21306 -0.08933 -0.06818 -0.05564 -0.05103 -0.04921 -0.00471 0.00447 0.04780 0.07724 0.07760 0.08889 0.09015 0.10395 0.10675 0.11700 0.12265 0.12716 0.13225 0.13414 0.14209 0.14707 0.15940 0.16822 0.17245 0.18135 0.18249 0.19851 0.20947 0.22064 0.22262 0.22890 0.24180 0.24557 0.25241 0.26083 0.27336 0.27595 0.27848 0.28633 0.29471 0.30240 0.31274 0.32139 0.32758 0.33300 0.33654 0.34401 0.34788 0.35044 0.35605 0.35934 0.36360 0.36955 0.37433 0.38084 0.38511 0.38613 0.39135 0.39962 0.40428 0.40785 0.42010 0.42482 0.43088 0.44361 0.45223 0.45425 0.47172 0.47997 0.49699 0.49843 0.51058 0.52012 0.52385 0.52797 0.55350 0.58934 0.59609 0.60029 0.61025 0.61360 0.62964 0.63906 0.64983 0.65684 0.66438 0.67235 0.69373 0.70305 0.70633 0.72624 0.73156 0.75558 0.78548 0.79461 0.80921 0.84829 0.85387 0.88754 0.89675 0.90295 0.91673 0.92898 0.93314 0.94506 0.96452 0.97585 0.99434 1.01747 1.03296 1.05063 1.07353 1.08952 1.10422 1.11320 1.13027 1.14205 1.15664 1.17697 1.20201 1.21786 1.22755 1.28403 1.31987 1.34343 1.41616 1.45998 1.49022 1.68435 5.84178 5.84379 5.87781 5.88266 5.90617 5.94241 8.73534 8.89484 22.23173 22.30020 22.47280 22.50818 22.53529 22.54325 22.56478 22.57438 22.63033 22.63348 22.65363 22.66242 22.67603 22.76048 22.76529 31.48338 41.55365 217.63142 217.80797 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 Cl Cl O N 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 -0.013640 0.001380 -0.278504 -0.387320 -0.544923 -0.373614 0.461857 -0.425925 -0.399171 0.158654 0.326302 -0.228260 -0.222744 -0.311779 -0.370153 -0.240149 -0.093707 -0.200313 -0.101430 0.219373 0.226617 0.265572 0.226451 0.326837 0.246741 0.235453 0.233559 0.228488 0.252550 0.285546 0.232749 0.263503 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 Cl Cl O N C C C C C C C C C C C C C C C -0.013640 0.001380 -0.278504 -0.060483 -0.098932 0.118408 0.461857 -0.179184 -0.163718 0.158654 0.326302 0.005300 0.005744 -0.059229 -0.084607 -0.007399 -0.093707 0.063191 -0.101430 0.00000 1.12488184e+00 -3.99783814e-01 -4.37643848e-01 2.37004563e+02 9.90913851e+00 2.24440494e+02 -2.10993588e+01 4.08704633e+00 1.01840296e+02 -5.8593 -4.4792 0.0013 0.0018 0.0025 4.9094 12.6773 18.3638 29.0027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2086 18.3097 28.8351 40.2635 60.6280 77.1299 100.1167 147.8351 166.6011 182.8497 226.5763 245.4891 281.7958 306.8362 330.9002 352.7029 396.5219 403.7874 417.4651 438.3366 471.8281 491.5324 519.4276 552.0188 566.9616 584.6945 617.6538 657.6701 684.6602 706.7272 720.8183 736.0862 756.9978 767.5075 822.7301 844.0626 857.8958 872.3823 885.2213 923.7089 969.1230 979.9914 982.6114 989.3847 998.1596 999.7056 1010.2173 1027.3134 1058.8189 1088.7507 1121.6854 1135.0895 1149.3269 1173.3824 1187.0393 1187.3463 1210.3063 1231.6437 1261.0696 1275.0769 1313.4570 1328.8923 1354.0150 1359.1836 1379.4695 1381.1197 1439.9708 1450.8874 1463.4742 1469.3870 1483.2561 1504.9235 1555.7539 1591.1980 1592.4422 1601.9737 1612.2944 2991.3683 2997.5336 3060.9744 3082.2095 3114.9624 3115.7459 3133.7920 3145.2644 3147.0531 3161.1113 3164.2704 3178.8276 3552.5379 6.8140 7.3647 3.9154 7.7757 4.6130 7.8399 5.8370 4.2538 5.9996 27.0110 5.1214 5.8703 9.2831 3.7935 7.5251 2.3153 3.5169 2.8541 6.1174 3.2665 4.0180 3.9747 6.5255 6.3621 1.8764 1.6424 6.2441 6.9462 5.3804 1.8708 4.2901 3.5611 2.0514 2.9605 3.2240 1.3870 1.2931 2.5532 1.6380 1.4475 2.6732 1.4079 1.3585 5.8576 1.3864 3.6968 2.2558 2.1267 3.2662 1.6212 2.0339 1.6937 2.0776 1.0619 1.2884 1.1159 2.4929 1.3090 1.3569 2.2195 1.3574 1.2681 1.4007 3.7481 5.5871 7.3073 2.1490 2.3536 1.1266 1.1159 2.2324 1.9978 8.1466 6.0002 6.4168 7.7533 6.1186 1.0655 1.0608 1.1009 1.0990 1.0884 1.0869 1.0902 1.0956 1.0918 1.0886 1.1014 1.0973 1.0770 0.0006 0.0015 0.0019 0.0074 0.0100 0.0275 0.0345 0.0548 0.0981 0.5321 0.1549 0.2084 0.4343 0.2104 0.4855 0.1697 0.3258 0.2742 0.6281 0.3698 0.5270 0.5658 1.0373 1.1422 0.3554 0.3308 1.4035 1.7702 1.4860 0.5505 1.3133 1.1368 0.6926 1.0275 1.2858 0.5822 0.5607 1.1449 0.7562 0.7277 1.4792 0.7966 0.7728 3.3783 0.8138 2.1768 1.3564 1.3224 2.1574 1.1323 1.5077 1.2857 1.6169 0.8614 1.0696 0.9269 2.1515 1.1699 1.2714 2.1261 1.3797 1.3195 1.5130 4.0796 6.2641 8.2124 2.6254 2.9191 1.4217 1.4195 2.8936 2.6658 11.6174 8.9508 9.5874 11.7232 9.3711 5.6174 5.6158 6.0777 6.1515 6.2223 6.2167 6.3080 6.3856 6.3710 6.4093 6.4972 6.5329 8.0084 0.2408 0.0801 0.0156 5.6167 2.7513 2.0245 1.4138 5.5737 5.0893 0.1410 1.5742 1.4123 2.0771 6.8750 13.0226 2.5987 1.7978 0.0855 2.8885 7.2562 2.7188 11.2012 16.3250 10.7335 21.4305 118.0985 0.4097 11.9925 2.3215 52.9259 10.2801 26.7620 31.7156 18.0865 0.8599 22.7495 0.5403 25.6184 15.7119 5.5576 7.4069 1.1401 1.8365 0.1558 5.2972 46.8651 5.3222 2.6811 6.8530 9.4225 46.8853 15.8845 9.1718 0.0272 5.2694 1.6333 0.2086 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