Gaussian 09 GINC-KIMIK2019 CBGUSER 000283634 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 261.0398999999998 0 1 AuxInfo=1/0/N:17,15,10,11,12,7,8,9,16,14,6,13,1,2,5,4,3/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:32ClClOO1NC3CCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s7;s2s8;s3s9;s13;s10s14;s4s14;s3;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-577.inp" -scrdir="/scratch/" chk=000283634.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 000283634 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 17 11 12 13 17 16 6 7 8 9 10 11 18 19 12 20 21 13 22 15 23 24 25 26 27 14 15 16 28 29 30 31 32 1.7844 1.7849 1.3701 1.4503 1.2161 1.4064 1.4834 1.4828 1.4147 1.4211 1.5327 1.1187 1.1156 1.5329 1.1155 1.118 1.3972 1.0831 1.3867 1.0865 1.1085 1.1082 1.1079 1.1089 1.4148 1.4063 1.4726 1.0977 1.1025 1.0939 1.0936 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 7 5 5 9 5 5 5 11 11 18 5 5 5 12 12 20 6 6 13 6 6 15 1 1 1 7 7 24 2 2 2 8 8 26 3 3 9 13 13 15 10 10 14 4 4 14 3 3 3 30 30 31 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 7 8 8 9 10 10 11 18 19 18 19 19 12 20 21 20 21 21 13 22 22 15 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 14 14 15 16 16 14 28 28 14 29 29 30 31 32 31 32 32 118.9171 120.5322 120.5135 115.397 120.1798 120.2431 119.5106 112.4658 109.0447 108.9342 110.2114 110.3756 105.5637 112.3691 109.0724 108.9802 110.2812 110.3451 105.5537 118.8441 120.7445 120.3939 120.0225 120.8198 119.145 108.0322 108.1122 108.1744 112.1967 112.1444 108.0354 108.0784 108.1789 108.1949 112.2137 112.0795 107.9556 124.3857 113.1772 122.4354 117.3858 122.1363 120.4774 121.7961 120.3488 117.8548 122.6324 121.5614 115.8062 110.2231 110.2682 101.5975 112.1939 111.0283 111.0459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 13 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 10 10 5 5 9 9 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 6 6 23 23 3 3 9 9 13 13 16 16 13 13 15 15 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 13 13 17 17 17 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 9 14 30 31 32 9 10 9 10 11 18 19 11 18 19 12 20 21 12 20 21 13 22 13 22 15 23 15 23 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 3 14 3 14 14 28 14 28 15 16 15 16 10 28 10 28 4 29 4 29 1.2467 -179.2304 61.8675 -62.5464 179.6408 170.418 -12.5625 12.6619 -170.3185 -75.0627 47.502 162.242 83.7748 -153.6605 -38.9205 74.1627 -163.2292 -48.4613 -84.679 37.9291 152.6969 176.4843 -2.0033 -0.5571 -179.0447 -176.6148 2.0795 0.4247 179.1191 -178.4222 -59.3486 62.4587 59.673 178.7466 -59.4461 -56.5417 62.5319 -175.6608 -177.672 -58.4758 63.1925 60.4046 179.6008 -58.7309 -55.8213 63.3749 -174.9568 -179.782 0.7376 -1.2889 179.2307 -0.4551 179.7527 -179.1714 1.0365 179.7197 -0.0289 -0.7468 179.5047 0.5977 -179.6051 -179.6494 0.1478 -179.4595 0.506 0.7995 -179.235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 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= 9870 NPrTT= 48605 LenC2= 8647 LenP2D= 27610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.61D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00341 0.00511 0.00666 0.00932 0.01027 0.01128 0.01534 0.01699 0.01872 0.01966 0.01988 0.02004 0.02035 0.02085 0.02095 0.02151 0.02615 0.04096 0.04688 0.04943 0.05365 0.05425 0.05577 0.05731 0.05760 0.07284 0.09171 0.09251 0.09927 0.10620 0.12768 0.13010 0.14988 0.15902 0.15999 0.16000 0.16000 0.16001 0.16004 0.16019 0.16066 0.16127 0.16154 0.17234 0.21927 0.21933 0.22166 0.22293 0.22456 0.23505 0.24559 0.24673 0.24984 0.25007 0.25017 0.26595 0.27210 0.27373 0.29119 0.29290 0.29659 0.31741 0.31945 0.32014 0.32287 0.32729 0.32793 0.32854 0.33034 0.33298 0.33824 0.33938 0.34266 0.34382 0.34439 0.35150 0.35327 0.35754 0.36962 0.38670 0.40466 0.41172 0.43459 0.44420 0.45274 0.47195 0.47995 0.50960 0.92500 RFO step: Lambda=-3.88793978D-07. 1 2 3 0.00202141 0.00000282 0.00000000 0.00000239 0.00000144 0.00000144 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.56860 3.57193 2.64345 2.77084 2.39633 2.66409 2.78959 2.78615 2.70131 2.70765 2.91391 2.08681 2.08576 2.91455 2.08499 2.08855 2.66606 2.06203 2.64407 2.06484 2.07880 2.07770 2.07750 2.07821 2.70352 2.68161 2.78688 2.07105 2.10210 2.09171 2.09203 2.07754 2.07206 2.11264 2.11068 2.05981 2.10539 2.11279 2.06498 1.95769 1.92691 1.89872 1.91201 1.90445 1.86138 1.95072 1.90283 1.92805 1.90816 1.91281 1.85888 2.10465 2.10058 2.07792 2.09653 2.11245 2.07420 1.90095 1.84470 1.84962 1.96616 1.96406 1.93037 1.90596 1.84941 1.84493 1.95956 1.96753 1.92884 2.14657 2.02092 2.11570 2.04741 2.13414 2.10163 2.13702 2.10668 2.03948 2.15771 2.10802 2.01746 1.94143 1.94368 1.83114 1.91798 1.91447 1.91327 0.01566 -3.12950 1.06457 -1.08141 3.13330 -3.12445 0.00855 0.02942 -3.12076 -1.43317 0.70459 2.74152 1.69648 -2.44894 -0.41200 1.40105 -2.77069 -0.73370 -1.72862 0.38283 2.41981 3.11883 -0.01368 -0.01441 3.13627 -3.12109 0.01660 0.01211 -3.13339 3.09506 -1.14737 1.04948 0.94887 2.98963 -1.09672 -1.08295 0.95781 -3.12853 -3.00865 -0.96281 1.22942 1.16619 -3.07115 -0.87892 -0.86519 1.18065 -2.91030 -3.13439 0.01097 -0.00177 -3.13960 -0.00638 3.13792 3.13902 0.00014 3.14035 -0.00332 -0.00475 3.13476 0.00250 3.14148 -3.13705 0.00193 -3.13978 0.00234 -0.00034 -3.14140 -0.00005 -0.00005 0.00000 -0.00001 0.00007 0.00007 -0.00009 -0.00002 0.00004 0.00000 -0.00003 0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00006 0.00002 0.00000 0.00003 0.00002 0.00002 0.00000 -0.00010 -0.00013 0.00017 -0.00004 0.00017 -0.00011 -0.00006 -0.00003 -0.00001 0.00002 0.00003 -0.00003 0.00001 -0.00005 0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00003 0.00004 -0.00007 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00005 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00000 0.00004 -0.00003 -0.00002 0.00000 -0.00004 -0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00002 -0.00003 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00017 -0.00002 0.00000 -0.00004 0.00002 0.00004 0.00005 0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00005 -0.00003 -0.00004 0.00000 0.00003 0.00005 0.00007 -0.00008 0.00004 -0.00001 -0.00003 -0.00011 0.00008 0.00001 0.00005 -0.00001 -0.00002 -0.00011 0.00000 0.00009 -0.00001 0.00007 -0.00003 -0.00003 0.00003 0.00000 0.00004 0.00000 -0.00003 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00006 0.00004 -0.00004 -0.00005 0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00005 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00008 0.00009 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00000 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0.00017 0.00018 -0.00035 0.00001 -0.00002 0.00001 0.00029 0.00018 0.00007 -0.00012 -0.00012 -0.00026 0.00013 0.00007 0.00025 -0.00015 -0.00008 -0.00018 -0.00006 0.00025 -0.00020 0.00012 -0.00008 -0.00003 0.00002 -0.00010 0.00007 0.00006 0.00045 -0.00051 0.00000 -0.00008 0.00004 -0.00007 0.00002 0.00010 -0.00015 -0.00019 0.00065 0.00080 0.00070 0.00037 0.00137 0.00120 0.00219 -0.00231 -0.00236 -0.00221 -0.00311 -0.00316 -0.00301 -0.00283 -0.00329 -0.00320 -0.00203 -0.00248 -0.00240 0.00081 0.00101 -0.00016 0.00004 -0.00067 -0.00059 0.00031 0.00039 -0.00014 0.00021 -0.00034 0.00014 0.00048 -0.00007 -0.00014 0.00020 -0.00034 0.00030 0.00037 -0.00005 0.00072 0.00079 0.00037 0.00069 0.00077 0.00034 -0.00006 -0.00002 -0.00025 -0.00021 -0.00029 0.00004 -0.00037 -0.00004 0.00009 -0.00014 0.00005 -0.00018 0.00010 -0.00022 0.00033 0.00001 0.00008 0.00001 -0.00015 -0.00022 -0.00022 -0.00019 -0.00001 0.00004 0.00000 0.00011 -0.00011 0.00009 0.00014 -0.00001 -0.00013 0.00002 -0.00005 -0.00013 -0.00009 0.00000 0.00009 0.00004 0.00004 0.00006 0.00000 0.00002 -0.00002 -0.00001 -0.00004 -0.00008 0.00021 0.00001 0.00019 0.00008 0.00009 0.00001 -0.00026 -0.00055 0.00038 0.00017 0.00054 -0.00039 -0.00015 -0.00006 -0.00021 0.00005 0.00014 -0.00014 0.00023 -0.00011 -0.00020 0.00030 -0.00027 0.00024 0.00004 0.00014 0.00021 -0.00035 0.00005 -0.00002 -0.00002 0.00031 0.00015 0.00004 -0.00013 -0.00012 -0.00020 0.00017 0.00003 0.00020 -0.00016 -0.00008 -0.00013 -0.00010 0.00025 -0.00014 0.00009 -0.00005 -0.00004 0.00001 -0.00007 0.00006 0.00006 0.00036 -0.00042 -0.00001 -0.00009 0.00008 -0.00007 0.00001 0.00010 -0.00013 -0.00021 0.00065 0.00082 0.00071 0.00059 0.00210 0.00046 0.00196 -0.00276 -0.00277 -0.00258 -0.00263 -0.00264 -0.00245 -0.00243 -0.00297 -0.00287 -0.00256 -0.00310 -0.00299 0.00115 0.00126 -0.00031 -0.00020 -0.00100 -0.00086 0.00047 0.00062 -0.00038 -0.00007 -0.00055 -0.00017 0.00013 -0.00034 -0.00045 -0.00015 -0.00062 0.00057 0.00062 0.00025 0.00107 0.00112 0.00076 0.00104 0.00109 0.00073 -0.00005 0.00003 -0.00015 -0.00007 -0.00036 0.00002 -0.00050 -0.00013 0.00017 -0.00012 0.00009 -0.00019 0.00007 -0.00029 0.00035 -0.00001 0.00011 -0.00001 -0.00018 -0.00030 3.56838 3.57174 2.64344 2.77088 2.39633 2.66420 2.78947 2.78624 2.70145 2.70764 2.91378 2.08683 2.08571 2.91442 2.08490 2.08855 2.66615 2.06207 2.64411 2.06491 2.07879 2.07772 2.07748 2.07820 2.70348 2.68154 2.78710 2.07106 2.10229 2.09180 2.09212 2.07755 2.07180 2.11209 2.11106 2.05998 2.10593 2.11241 2.06483 1.95763 1.92670 1.89877 1.91215 1.90431 1.86161 1.95061 1.90263 1.92835 1.90789 1.91305 1.85892 2.10479 2.10080 2.07757 2.09658 2.11242 2.07418 1.90125 1.84484 1.84965 1.96604 1.96394 1.93017 1.90614 1.84943 1.84514 1.95940 1.96745 1.92872 2.14646 2.02116 2.11556 2.04750 2.13410 2.10159 2.13703 2.10661 2.03955 2.15777 2.10838 2.01704 1.94142 1.94359 1.83121 1.91791 1.91448 1.91337 0.01553 -3.12971 1.06522 -1.08059 3.13401 -3.12386 0.01065 0.02988 -3.11879 -1.43594 0.70182 2.73894 1.69385 -2.45158 -0.41445 1.39862 -2.77366 -0.73657 -1.73118 0.37973 2.41682 3.11997 -0.01242 -0.01472 3.13607 -3.12210 0.01575 0.01258 -3.13277 3.09469 -1.14744 1.04893 0.94870 2.98976 -1.09705 -1.08340 0.95766 -3.12915 -3.00808 -0.96219 1.22968 1.16726 -3.07003 -0.87817 -0.86415 1.18174 -2.90958 -3.13444 0.01100 -0.00192 -3.13967 -0.00674 3.13794 3.13852 0.00001 3.14052 -0.00344 -0.00465 3.13457 0.00257 3.14119 -3.13670 0.00192 -3.13968 0.00234 -0.00052 3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000034 0.007172 0.002021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.021836e-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 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 17 11 12 13 17 16 6 7 8 9 10 11 18 19 12 20 21 13 22 15 23 24 25 26 27 14 15 16 28 29 30 31 32 1.8884 1.8902 1.3989 1.4663 1.2681 1.4098 1.4762 1.4744 1.4295 1.4328 1.542 1.1043 1.1037 1.5423 1.1033 1.1052 1.4108 1.0912 1.3992 1.0927 1.1001 1.0995 1.0994 1.0997 1.4306 1.419 1.4748 1.096 1.1124 1.1069 1.1071 1.0994 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 6 6 7 5 5 9 5 5 5 11 11 18 5 5 5 12 12 20 6 6 13 6 6 15 1 1 1 7 7 24 2 2 2 8 8 26 3 3 9 13 13 15 10 10 14 4 4 14 3 3 3 30 30 31 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 7 8 8 9 10 10 11 18 19 18 19 19 12 20 21 20 21 21 13 22 22 15 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 14 14 15 16 16 14 28 28 14 29 29 30 31 32 31 32 32 118.7202 121.0451 120.9328 118.0185 120.6298 121.054 118.3144 112.1674 110.4037 108.7889 109.5499 109.1169 106.649 111.7681 109.0242 110.4693 109.3295 109.596 106.5058 120.5874 120.3546 119.056 120.1225 121.0342 118.8429 108.9162 105.6933 105.9752 112.6529 112.5321 110.6022 109.2036 105.9632 105.707 112.2744 112.731 110.5146 122.9891 115.79 121.2206 117.3081 122.2773 120.4145 122.442 120.704 116.8538 123.6275 120.7805 115.592 111.2357 111.3647 104.9164 109.8924 109.691 109.6224 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 17 17 13 13 13 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 10 10 5 5 9 9 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 6 6 23 23 3 3 9 9 13 13 16 16 13 13 15 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 13 13 17 17 17 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 9 14 30 31 32 9 10 9 10 11 18 19 11 18 19 12 20 21 12 20 21 13 22 13 22 15 23 15 23 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 3 14 3 14 14 28 14 28 15 16 15 16 10 28 10 28 4 29 4 0.8974 -179.3074 60.9953 -61.9604 179.5251 -179.018 0.49 1.6859 -178.8062 -82.1149 40.3699 157.0778 97.2012 -140.314 -23.6061 80.2742 -158.7488 -42.0381 -99.0427 21.9343 138.645 178.6955 -0.7836 -0.8256 179.6952 -178.8254 0.9512 0.6937 -179.5297 177.3339 -65.7393 60.1306 54.3662 171.293 -62.8372 -62.0484 54.8784 -179.2517 -172.3828 -55.1647 70.4408 66.8177 -175.9642 -50.3587 -49.5718 67.6463 -166.7482 -179.5873 0.6283 -0.1015 -179.8859 -0.3657 179.7895 179.8528 0.008 179.929 -0.1905 -0.2719 179.6087 0.143 179.9934 -179.7399 0.1105 -179.8964 0.1343 -0.0195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.0398999999998 AuxInfo=1/0/N:17,15,10,11,12,7,8,9,16,14,6,13,1,2,5,4,3/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:32ClClOO1NC3CCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s7;s2s8;s3s9;s13;s10s14;s4s14;s3;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.377064 0.000000 8.376682 6.309752 0.000000 8.582957 9.275152 3.953437 0.000000 4.054683 4.054283 4.889801 6.445396 0.000000 4.819487 4.785008 3.709323 5.065657 1.406444 0.000000 2.688158 4.836788 6.201034 7.120180 1.483395 2.509647 0.000000 4.799691 2.689561 5.187193 7.492216 1.482814 2.508906 2.507181 0.000000 6.123276 4.626761 2.447823 4.824218 2.445415 1.414722 3.801815 2.884254 0.000000 4.699497 6.102187 4.154277 4.233725 2.451738 1.421109 2.889274 3.807532 2.449825 0.000000 1.784351 4.966501 6.688433 7.369817 2.507430 3.215194 1.532687 3.272032 4.424444 3.382328 0.000000 4.933403 1.784894 5.400117 7.829583 2.505714 3.204713 3.279605 1.532901 3.362257 4.421377 3.343075 0.000000 7.079305 5.841860 1.370143 3.638421 3.709852 2.420919 4.928674 4.280481 1.397214 2.788849 5.436716 4.631601 0.000000 7.023319 6.972820 2.324838 2.361990 4.244295 2.838949 5.159239 5.169534 2.464629 2.440421 5.562488 5.559406 1.414811 0.000000 5.909041 7.047376 3.613341 2.847941 3.715028 2.431968 4.275007 4.938897 2.811979 1.386696 4.640576 5.435496 2.410352 1.406308 0.000000 8.312955 8.270635 2.737446 1.216090 5.716736 4.311536 6.592876 6.611200 3.817682 3.782621 6.922160 6.928483 2.527243 1.472644 2.499438 0.000000 8.892158 5.669721 1.450251 5.398371 5.166271 4.276132 6.601604 5.046181 2.862983 5.088260 7.137970 5.161338 2.429440 3.675941 4.836606 4.183301 0.000000 2.879323 5.893163 6.375036 6.747261 2.129509 2.724610 1.118660 3.409305 4.113212 2.611140 2.187519 4.315005 5.040710 5.009626 3.933866 6.367863 6.960359 0.000000 2.852012 4.779080 7.007504 8.153413 2.125807 3.401346 1.115624 2.620206 4.568282 3.927545 2.187334 3.513408 5.795813 6.144188 5.311179 7.592511 7.251622 1.779247 0.000000 4.708692 2.887610 6.233323 8.450478 2.127019 3.403964 2.616577 1.115548 3.927110 4.576539 3.490577 2.186256 5.320634 6.156372 5.806504 7.611478 6.038412 3.527259 2.238221 0.000000 5.861009 2.847377 4.658428 7.390037 2.127695 2.728250 3.405113 1.118021 2.617213 4.122173 4.310489 2.188939 3.954942 5.035501 5.062089 6.408089 4.320215 4.131524 3.518647 1.778560 0.000000 6.549890 3.855114 2.726198 5.768177 2.690849 2.177441 4.158430 2.531890 1.083118 3.437860 4.815955 2.934911 2.157936 3.441154 3.894933 4.684201 2.549898 4.664950 4.728362 3.559067 1.964424 0.000000 3.942085 6.553027 5.239467 4.880234 2.701171 2.186793 2.540091 4.167877 3.440520 1.086468 2.957549 4.820409 3.875067 3.414069 2.137950 4.637066 6.158362 1.958599 3.561928 4.739052 4.675358 4.347761 0.000000 2.375418 4.164999 6.834216 7.964309 2.799999 3.623319 2.204934 3.053750 4.597521 4.099760 1.108537 2.689795 5.700592 6.036698 5.310897 7.405605 7.094536 3.126659 2.575295 3.244825 4.142790 4.776189 3.888027 0.000000 2.376068 5.444537 6.218720 6.532000 2.822809 3.022382 2.204055 3.780415 4.179024 2.874803 1.108239 3.714988 4.962439 4.900264 3.946342 6.165136 6.835216 2.553681 3.123873 4.256447 4.703444 4.749966 2.496411 1.793812 0.000000 5.381167 2.376355 4.600705 7.082853 2.791431 2.978874 3.745283 2.204822 2.844477 4.130982 3.668214 1.107866 3.926385 4.873343 4.923996 6.153122 4.419086 4.659680 4.243373 3.124334 2.581639 2.489250 4.703165 3.115891 3.709375 0.000000 4.144921 2.377320 6.222811 8.241097 2.825907 3.654922 3.087455 2.203962 4.117492 4.642670 2.721677 1.108928 5.340279 6.076546 5.745674 7.450761 6.126557 4.176402 3.279481 2.548232 3.125580 3.891749 4.826829 1.822735 3.200293 1.792919 0.000000 6.197281 8.066768 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74382 1.22406 0.97381 1.01188 1.08256 0.92230 1.79398 1.79214 1.80244 0.22798 0.22810 0.22739 0.81261 0.78951 0.91886 0.76217 0.72339 0.95699 0.74381 1.22406 0.97381 1.01190 1.08208 0.92292 1.80044 1.78531 1.80283 0.22758 0.22855 0.22739 0.89342 0.70383 0.92347 0.90065 0.57641 0.96872 1.13226 0.85940 0.94169 0.89095 1.18058 0.98062 1.29605 0.37543 0.14100 0.46590 1.13246 0.85923 0.97348 0.84083 1.30022 1.12873 0.97020 0.41040 0.22991 0.35309 1.15916 0.83109 0.81086 0.74967 0.94109 0.92965 1.20149 0.05938 0.06518 0.43018 1.17441 0.81398 0.76974 0.31044 0.83389 0.95597 0.78177 -0.09298 -0.23748 0.16144 1.17435 0.81421 0.73293 0.63794 0.87823 0.85821 0.88993 0.16753 0.13486 0.09237 1.17435 0.81421 0.73290 0.63793 0.93351 0.81393 0.87950 0.19960 0.12247 0.07410 1.17415 0.81404 0.73549 0.53121 0.90258 0.92685 0.86616 0.12067 0.15709 0.31745 1.17424 0.81408 0.74216 0.53115 0.93157 0.90437 0.83201 0.09255 0.10213 0.27467 1.17435 0.81410 0.73084 0.77712 0.87176 0.84124 0.92383 0.20329 0.16243 0.13225 1.17436 0.81411 0.73120 0.77561 0.94691 0.77062 0.91858 0.28331 0.08999 0.12840 1.17443 0.81371 0.77587 0.33201 0.88721 0.86579 0.79304 0.04963 -0.10443 0.18806 1.17424 0.81391 0.74790 0.43738 0.91380 0.90064 0.84177 -0.05869 -0.23089 0.23522 1.17439 0.81392 0.75369 0.57766 0.92382 0.95886 0.73009 0.10522 0.14501 0.20893 1.17452 0.81391 0.79134 0.46538 0.93337 0.91286 0.68792 0.14919 0.13750 0.16582 1.17433 0.81426 0.75181 0.68440 0.97293 0.70212 0.97542 0.21268 0.06624 0.18128 0.50747 0.24362 0.50804 0.24539 0.50807 0.24237 0.50849 0.24994 0.52000 0.22823 0.52004 0.24190 0.51292 0.22559 0.50715 0.19258 0.50780 0.19477 0.51213 0.22191 0.50931 0.21822 0.51775 0.27519 0.51640 0.25705 0.51667 0.25815 0.51296 0.23592 3.5574 4.2556 -0.6455 5.5841 -138.8581 -120.4881 -115.4045 -16.4409 -1.9135 0.7651 -13.9412 4.4288 9.5124 -16.4409 -1.9135 0.7651 -105.7098 31.1268 -60.2817 -84.9930 85.5875 -41.5420 -49.6300 -0.3253 -36.7626 -12.3654 -6112.0779 -2909.0455 -410.7093 -206.4804 -119.7915 -103.4879 -137.8025 -99.5667 -149.6755 -1664.3738 -979.8711 -556.3962 -24.2171 -69.6815 2.3790 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 0 261.0398999999998 AuxInfo=1/0/N:17,15,10,11,12,7,8,9,16,14,6,13,1,2,5,4,3/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:32ClClOO1NC3CCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s7;s2s8;s3s9;s13;s10s14;s4s14;s3;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.099271 0.000000 8.619558 6.210373 0.000000 8.705790 9.426093 4.094562 0.000000 4.158093 4.153868 4.935108 6.537756 0.000000 4.936775 4.879182 3.766669 5.153290 1.409774 0.000000 2.798539 5.102341 6.258708 7.209028 1.476186 2.512584 0.000000 5.056601 2.805233 5.195513 7.579719 1.474368 2.509598 2.529364 0.000000 6.308407 4.637117 2.469071 4.893991 2.466643 1.429471 3.824880 2.896386 0.000000 4.746433 6.253466 4.224677 4.299203 2.474761 1.432829 2.910440 3.828762 2.457507 0.000000 1.888424 5.496551 6.892590 7.524559 2.504900 3.283479 1.541975 3.430011 4.563404 3.410696 0.000000 5.462357 1.890183 5.399767 8.006184 2.497815 3.256865 3.441366 1.542314 3.378458 4.531397 3.726803 0.000000 7.278426 5.845797 1.398856 3.712371 3.755567 2.467030 4.979348 4.307126 1.410821 2.827421 5.606991 4.679766 0.000000 7.164685 7.044443 2.396857 2.419554 4.289469 2.879802 5.207758 5.202374 2.475791 2.470149 5.698890 5.655832 1.430641 0.000000 5.976584 7.173197 3.686472 2.900269 3.746768 2.454162 4.309397 4.963623 2.813473 1.399180 4.711743 5.549572 2.433761 1.419049 0.000000 8.446075 8.335412 2.826823 1.268084 5.763990 4.354343 6.642103 6.648017 3.836442 3.810477 7.063012 7.033162 2.544607 1.474755 2.511478 0.000000 9.126371 5.431117 1.466265 5.559128 5.169625 4.302870 6.614432 5.004564 2.873501 5.135315 7.315527 5.060790 2.465353 3.749101 4.898625 4.291995 0.000000 2.911562 6.083402 6.391067 6.818394 2.129607 2.706308 1.104291 3.370527 4.090132 2.642446 2.176407 4.435245 5.050596 5.033226 3.968332 6.391777 6.925219 0.000000 2.976728 4.975283 7.010305 8.222145 2.108770 3.379741 1.103736 2.581752 4.551763 3.943272 2.170409 3.586427 5.805526 6.164247 5.332946 7.613238 7.197949 1.770906 0.000000 4.882843 3.033830 6.236247 8.509506 2.109884 3.383537 2.579249 1.103330 3.932687 4.567890 3.550055 2.173150 5.336737 6.168531 5.803713 7.626296 5.999425 3.435471 2.151432 0.000000 6.044710 2.878300 4.662804 7.443198 2.129541 2.712850 3.364612 1.105213 2.634700 4.105956 4.430290 2.177984 3.970854 5.040436 5.047799 6.418164 4.301568 4.001134 3.417388 1.769670 0.000000 6.772906 3.772837 2.711314 5.842428 2.712822 2.193300 4.184831 2.539417 1.091181 3.454193 4.972106 2.872522 2.162501 3.454776 3.904520 4.705199 2.512474 4.638770 4.708091 3.577817 2.020159 0.000000 3.899097 6.758084 5.316252 4.932944 2.736933 2.204817 2.572283 4.206110 3.459456 1.092668 2.901528 4.956137 3.919714 3.444647 2.150973 4.662354 6.210506 2.055815 3.613049 4.744846 4.670592 4.377352 0.000000 2.429005 4.879205 7.187116 8.228179 2.850041 3.785847 2.212333 3.329960 4.872352 4.195777 1.100053 3.232912 6.008033 6.289651 5.465124 7.668914 7.431981 3.107269 2.513072 3.382444 4.416311 5.079759 3.866916 0.000000 2.432662 5.946935 6.469179 6.723072 2.805205 3.102611 2.210394 3.923641 4.338647 2.910697 1.099470 4.082526 5.168256 5.074170 4.042827 6.347094 7.058157 2.567367 3.105059 4.299015 4.828344 4.918076 2.407876 1.808348 0.000000 5.880283 2.434006 4.622899 7.282542 2.756336 3.028301 3.881143 2.207426 2.865266 4.238450 4.031469 1.099368 3.990623 4.988104 5.046986 6.281822 4.343065 4.770820 4.289213 3.103877 2.596310 2.415228 4.822404 3.636950 4.092307 0.000000 4.869509 2.430579 6.303381 8.564732 2.879946 3.807783 3.381166 2.213361 4.209067 4.893309 3.274033 1.099742 5.484143 6.300421 6.007566 7.686795 6.067753 4.463072 3.450378 2.491129 3.104008 3.870484 5.113829 2.515955 3.727983 1.807052 0.000000 6.225560 8.217082 4.543569 2.547681 4.643964 3.454045 4.961236 5.949520 3.909131 2.173654 5.221542 6.539074 3.415416 2.149381 1.095953 2.676905 5.853085 4.457965 6.000270 6.728189 6.089968 5.000022 2.485935 6.065644 4.456670 6.045712 6.907136 0.000000 9.334396 8.425222 2.420680 2.071034 6.338324 4.950011 7.371726 7.027918 4.133753 4.665124 7.842002 7.322730 2.727065 2.197625 3.479662 1.112384 3.796860 7.213671 8.294220 8.045348 6.666054 4.810474 5.604602 8.355146 7.168761 6.509297 8.067349 3.774482 0.000000 9.029644 5.164688 2.133270 6.061342 4.924247 4.222780 6.367960 4.624568 2.867752 5.185235 7.267251 4.927716 2.791138 4.118113 5.122729 4.813540 1.106886 6.655951 6.823332 5.512607 3.749080 2.326879 6.218143 7.406014 7.156635 4.425599 5.997885 6.117593 4.423554 0.000000 8.798945 4.660774 2.134995 6.074471 4.940794 4.233967 6.393181 4.626980 2.870772 5.198577 6.933537 4.371448 2.799882 4.131429 5.138212 4.825259 1.107054 6.862945 6.955924 5.644190 4.057630 2.319128 6.231796 6.902614 6.693669 3.564355 5.335846 6.134326 4.431827 1.812361 0.000000 10.203523 6.272947 2.046575 5.896996 6.268168 5.368356 7.709583 6.076629 3.942537 6.110397 8.390590 6.067671 3.332168 4.442319 5.717002 4.666628 1.099386 7.996738 8.294620 7.054354 5.338321 3.607316 7.197813 8.496129 8.093571 5.319358 7.069883 6.589975 3.933977 1.803859 1.803235 0.000000 0.3526037 0.2242099 0.1417011 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= 205 205 205 205 205 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 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= 9870 NPrTT= 48605 LenC2= 8595 LenP2D= 27313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.75D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1590.27631325657 -1590.27317766501 0.003135591567 -1590.42157973903 -0.148402074019 -1590.45680783053 -0.035228091505 -1590.51378762614 -0.056979795612 -1590.51515883566 -0.001371209515 -1590.51528758420 -0.000128748546 -1590.51536900081 -0.000081416602 -1590.51537363040 -0.000004629593 -1590.51551682007 -0.000143189670 -1590.51551664144 0.000000178628 -1590.51551692703 -0.000000285585 -1590.51551722455 -0.000000297523 -1590.51551726358 -0.000000039029 -1590.51551726508 -0.000000001499 -1590.51551726513 -0.000000000052 -1590.51551726516 -0.000000000026 -1590.51551726520 -0.000000000047 -1590.51551727 18 1.585463276115e+03 -6.565785800087e+03 1.981331320321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39959549e+00 1.67427129e+00 -2.53954901e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025758204 -0.028898139 -0.001450164 0.014193132 0.035622056 0.006447870 -0.009789835 0.007999203 0.002502018 -0.031975125 -0.069349133 0.001148969 0.012505959 0.001682353 0.004180244 0.011799676 -0.000087786 -0.006655815 -0.008622430 0.002845681 -0.014535661 -0.007077523 -0.003353962 -0.015003279 -0.001012415 0.000610165 0.000097388 0.004057360 -0.002713258 -0.001194816 -0.019794853 0.019825237 0.011337353 -0.010418561 -0.027831011 0.005564564 -0.003123746 -0.005633673 0.000922120 0.000088533 -0.003944578 -0.000752487 -0.005288971 -0.010422100 0.000777179 0.027580702 0.055412809 -0.001231581 -0.013482193 -0.001826773 0.002445485 0.005389061 0.005447611 0.005573711 -0.004916675 -0.000797475 0.005333765 -0.005131937 -0.001670595 0.004937140 0.006114048 -0.003885004 0.004354474 0.000842834 0.004984600 0.000642120 0.001884669 -0.003169657 -0.000159049 -0.000882005 -0.006073152 -0.004666580 0.002463244 0.001923310 -0.003756406 0.002573635 -0.000007924 -0.003948960 -0.003069937 0.006661570 -0.003150325 -0.000596624 0.001501022 0.000221230 -0.003414472 0.006907702 0.001184026 0.004020754 0.005576344 -0.005545412 0.006118975 0.005051616 0.004432524 0.003206516 0.007612939 -0.000051644 0.069349133 0.013226791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1590.53463388974 -1590.53466462543 -0.000030735688 -1590.53465900175 0.000005623675 -1590.53466536796 -0.000006366208 -1590.53466554871 -0.000000180755 -1590.53466556873 -0.000000020012 -1590.53466557006 -0.000000001337 -1590.53466557034 -0.000000000274 -1590.53466557040 -0.000000000059 -1590.53466557 9 1.584675644405e+03 -6.511487730143e+03 1.954639698586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22403 0.97406 1.01220 1.08319 0.92770 1.79546 1.79042 1.80141 0.22829 0.22867 0.22779 0.82623 0.76229 0.90205 0.82953 0.73378 0.95487 0.74383 1.22404 0.97404 1.01224 1.08254 0.92830 1.80171 1.78295 1.80266 0.22785 0.22925 0.22772 0.90522 0.66717 0.91750 0.95271 0.58618 0.98551 1.13231 0.85938 0.94369 0.90145 1.17063 0.96470 1.29844 0.37713 0.14853 0.47101 1.13256 0.85916 0.97701 0.86523 1.29420 1.10133 0.96165 0.42624 0.25350 0.36394 1.15912 0.83115 0.80747 0.73526 0.94650 0.93436 1.20238 0.07058 0.06514 0.43316 1.17443 0.81400 0.76833 0.32707 0.82627 0.94988 0.78137 -0.08998 -0.22294 0.17816 1.17432 0.81423 0.73513 0.62910 0.88360 0.85878 0.89558 0.15296 0.11856 0.10505 1.17432 0.81423 0.73502 0.62953 0.94621 0.80406 0.88870 0.19906 0.09729 0.08180 1.17419 0.81405 0.73552 0.54599 0.89627 0.92147 0.85769 0.10663 0.14553 0.32033 1.17427 0.81410 0.74221 0.54509 0.92731 0.89938 0.82437 0.08708 0.09291 0.27739 1.17448 0.81407 0.73618 0.77413 0.87371 0.79340 0.91316 0.21879 0.15344 0.13879 1.17449 0.81408 0.73660 0.77265 0.96279 0.69733 0.91906 0.28320 0.10001 0.13128 1.17448 0.81375 0.77304 0.36964 0.88141 0.84919 0.78767 0.05285 -0.10693 0.19153 1.17427 0.81395 0.74792 0.44561 0.91084 0.89214 0.83564 -0.07513 -0.23693 0.24136 1.17441 0.81393 0.75444 0.58611 0.92013 0.95654 0.72358 0.10096 0.14417 0.20915 1.17460 0.81395 0.78929 0.48972 0.92701 0.89652 0.67224 0.14836 0.12873 0.18058 1.17435 0.81430 0.74873 0.69088 0.96022 0.70686 0.96745 0.21486 0.07287 0.18448 0.51143 0.23276 0.51294 0.24500 0.51320 0.24163 0.51183 0.24024 0.51708 0.23292 0.51697 0.24388 0.51180 0.22524 0.51041 0.19245 0.51079 0.19428 0.51155 0.22017 0.50891 0.21597 0.51201 0.28165 0.51128 0.26354 0.51133 0.26446 0.51209 0.23445 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.045800 -0.051439 -0.267273 -0.234815 -0.185113 0.493411 -0.367312 -0.370227 -0.517677 -0.384111 -0.590164 -0.591483 0.213358 0.250330 -0.383427 -0.221009 -0.534996 0.255806 0.242058 0.245167 0.247923 0.250001 0.239150 0.262963 0.297144 0.294933 0.268277 0.275115 0.206347 0.225188 0.224213 0.253460 0.00000 1.57344851e+00 1.71012330e+00 -1.91459095e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9993 4.3467 -0.4866 5.9266 -140.5764 -124.9668 -114.9911 -16.4526 -1.0379 -0.2511 -13.7316 1.8779 11.8537 -16.4526 -1.0379 -0.2511 -77.3087 33.8201 -50.5287 -93.1381 97.4557 -29.0081 -43.0544 0.1390 -30.9727 -13.4604 -6156.9716 -3404.6137 -354.7757 -167.5884 -42.9412 -87.4565 -187.1802 -43.9575 -185.2140 -1802.6617 -962.4219 -621.6604 -49.2800 -52.5423 15.1436 0 -1590.5346656 9.82E-9 3.433E-5 -10.209128,1.396208,8.8129199,-12.2321418,-0.7716483,-0.1866976 C01 [X(C12H15Cl2N1O2)] 1.5734485 1.7101233 -0.1914591 @ -0.000033416 0.000037449 0.000018931 -0.000025532 -0.000039297 0.000001388 -0.000034650 0.000012710 -0.000003161 -0.000018359 -0.000076893 -0.000004615 0.000121290 -0.000006308 0.000069834 -0.000012503 0.000017879 -0.000145495 -0.000072141 0.000031836 -0.000027005 -0.000027072 0.000003438 0.000000891 -0.000026592 -0.000069644 0.000033490 0.000005524 0.000012756 0.000049978 0.000052289 -0.000012253 -0.000060736 0.000026330 0.000026489 -0.000014972 -0.000049553 0.000013572 0.000024787 0.000115832 -0.000005780 -0.000022275 -0.000030605 0.000029473 -0.000003038 -0.000002995 0.000010326 0.000008825 -0.000014908 -0.000014396 0.000008640 -0.000027205 -0.000005477 0.000000531 0.000005348 0.000000525 0.000028278 0.000003771 -0.000011392 0.000054112 0.000034886 0.000015860 -0.000030317 -0.000051346 0.000015872 0.000002709 0.000003868 -0.000012129 0.000005565 -0.000000549 0.000020367 0.000003259 0.000007835 0.000001258 0.000007517 0.000009946 0.000000116 -0.000004406 0.000002815 -0.000013733 -0.000003062 0.000005708 -0.000006353 -0.000000100 0.000005256 0.000040847 0.000004050 0.000010304 0.000001464 -0.000012937 0.000026520 -0.000013063 0.000008199 -0.000010098 -0.000005517 0.000001136 261.0398999999998 AuxInfo=1/0/N:17,15,10,11,12,7,8,9,16,14,6,13,1,2,5,4,3/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:32ClClOO1NC3CCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s7;s2s8;s3s9;s13;s10s14;s4s14;s3;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000283634 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.0398999999998 0 1 AuxInfo=1/0/N:17,15,10,11,12,7,8,9,16,14,6,13,1,2,5,4,3/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:32ClClOO1NC3CCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s7;s2s8;s3s9;s13;s10s14;s4s14;s3;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23420.inp" -scrdir="/scratch/" chk=000283634-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 000283634 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000253 0.000068 0.065973 0.015087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.045253e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1381.6376912474 216 492 216 72 72 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 0 261.0398999999998 AuxInfo=1/0/N:17,15,10,11,12,7,8,9,16,14,6,13,1,2,5,4,3/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:32ClClOO1NC3CCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s7;s2s8;s3s9;s13;s10s14;s4s14;s3;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.099271 0.000000 8.619558 6.210373 0.000000 8.705790 9.426093 4.094563 0.000000 4.158093 4.153867 4.935108 6.537757 0.000000 4.936775 4.879182 3.766669 5.153290 1.409774 0.000000 2.798539 5.102340 6.258708 7.209028 1.476186 2.512584 0.000000 5.056601 2.805233 5.195513 7.579720 1.474368 2.509598 2.529364 0.000000 6.308406 4.637117 2.469071 4.893991 2.466643 1.429471 3.824880 2.896386 0.000000 4.746433 6.253466 4.224677 4.299203 2.474761 1.432829 2.910439 3.828762 2.457506 0.000000 1.888424 5.496551 6.892590 7.524560 2.504901 3.283478 1.541975 3.430011 4.563403 3.410696 0.000000 5.462358 1.890183 5.399767 8.006184 2.497815 3.256864 3.441366 1.542314 3.378458 4.531397 3.726803 0.000000 7.278427 5.845797 1.398855 3.712371 3.755568 2.467030 4.979348 4.307127 1.410821 2.827422 5.606991 4.679766 0.000000 7.164685 7.044443 2.396856 2.419555 4.289469 2.879802 5.207758 5.202374 2.475790 2.470149 5.698890 5.655831 1.430641 0.000000 5.976584 7.173197 3.686472 2.900269 3.746769 2.454162 4.309397 4.963623 2.813473 1.399180 4.711743 5.549573 2.433762 1.419049 0.000000 8.446075 8.335412 2.826822 1.268084 5.763990 4.354344 6.642103 6.648017 3.836441 3.810478 7.063012 7.033162 2.544607 1.474756 2.511478 0.000000 9.126371 5.431117 1.466266 5.559128 5.169626 4.302870 6.614433 5.004565 2.873502 5.135316 7.315527 5.060790 2.465353 3.749101 4.898626 4.291995 0.000000 2.911562 6.083401 6.391067 6.818395 2.129606 2.706308 1.104291 3.370527 4.090132 2.642445 2.176407 4.435244 5.050597 5.033227 3.968332 6.391777 6.925219 0.000000 2.976728 4.975283 7.010304 8.222145 2.108770 3.379741 1.103736 2.581752 4.551763 3.943272 2.170410 3.586428 5.805526 6.164247 5.332946 7.613238 7.197949 1.770906 0.000000 4.882843 3.033830 6.236247 8.509506 2.109883 3.383537 2.579249 1.103330 3.932687 4.567890 3.550056 2.173151 5.336737 6.168531 5.803713 7.626296 5.999425 3.435471 2.151431 0.000000 6.044710 2.878300 4.662804 7.443199 2.129541 2.712850 3.364612 1.105213 2.634701 4.105956 4.430291 2.177984 3.970854 5.040436 5.047799 6.418164 4.301569 4.001134 3.417388 1.769670 0.000000 6.772906 3.772837 2.711314 5.842428 2.712822 2.193300 4.184832 2.539417 1.091181 3.454194 4.972106 2.872522 2.162501 3.454776 3.904521 4.705199 2.512474 4.638770 4.708091 3.577817 2.020159 0.000000 3.899097 6.758084 5.316251 4.932944 2.736933 2.204817 2.572283 4.206110 3.459455 1.092668 2.901528 4.956137 3.919714 3.444646 2.150972 4.662354 6.210506 2.055816 3.613049 4.744846 4.670592 4.377352 0.000000 2.429005 4.879205 7.187115 8.228179 2.850040 3.785847 2.212333 3.329960 4.872351 4.195776 1.100053 3.232911 6.008033 6.289651 5.465124 7.668914 7.431981 3.107269 2.513072 3.382444 4.416311 5.079759 3.866916 0.000000 2.432662 5.946935 6.469179 6.723072 2.805205 3.102610 2.210393 3.923641 4.338647 2.910697 1.099469 4.082526 5.168257 5.074170 4.042827 6.347095 7.058157 2.567366 3.105059 4.299015 4.828344 4.918076 2.407876 1.808348 0.000000 5.880284 2.434007 4.622899 7.282542 2.756335 3.028300 3.881142 2.207427 2.865266 4.238450 4.031470 1.099368 3.990623 4.988103 5.046986 6.281821 4.343065 4.770820 4.289213 3.103878 2.596310 2.415228 4.822404 3.636950 4.092307 0.000000 4.869509 2.430579 6.303380 8.564732 2.879946 3.807783 3.381166 2.213361 4.209067 4.893309 3.274032 1.099743 5.484144 6.300421 6.007566 7.686795 6.067753 4.463072 3.450378 2.491129 3.104008 3.870485 5.113829 2.515954 3.727982 1.807053 0.000000 6.225560 8.217081 4.543569 2.547682 4.643964 3.454045 4.961236 5.949520 3.909131 2.173654 5.221542 6.539073 3.415416 2.149381 1.095952 2.676905 5.853085 4.457965 6.000270 6.728189 6.089967 5.000022 2.485935 6.065644 4.456670 6.045711 6.907135 0.000000 9.334396 8.425222 2.420680 2.071034 6.338325 4.950011 7.371726 7.027919 4.133753 4.665124 7.842002 7.322730 2.727065 2.197625 3.479663 1.112383 3.796860 7.213672 8.294220 8.045348 6.666054 4.810474 5.604602 8.355145 7.168761 6.509296 8.067349 3.774482 0.000000 9.029644 5.164688 2.133270 6.061342 4.924247 4.222780 6.367960 4.624568 2.867753 5.185235 7.267252 4.927716 2.791138 4.118112 5.122729 4.813539 1.106886 6.655951 6.823332 5.512607 3.749080 2.326879 6.218142 7.406014 7.156635 4.425599 5.997885 6.117592 4.423554 0.000000 8.798945 4.660774 2.134995 6.074471 4.940794 4.233967 6.393182 4.626981 2.870773 5.198578 6.933538 4.371448 2.799882 4.131429 5.138213 4.825259 1.107055 6.862945 6.955924 5.644190 4.057630 2.319129 6.231796 6.902614 6.693669 3.564355 5.335846 6.134326 4.431827 1.812362 0.000000 10.203523 6.272946 2.046575 5.896996 6.268168 5.368356 7.709583 6.076629 3.942537 6.110397 8.390590 6.067671 3.332168 4.442319 5.717003 4.666628 1.099386 7.996738 8.294619 7.054354 5.338321 3.607316 7.197812 8.496128 8.093571 5.319357 7.069883 6.589975 3.933977 1.803859 1.803235 0.000000 C12H15Cl2NO2 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 0 261.0398999999998 AuxInfo=1/0/N:17,15,10,11,12,7,8,9,16,14,6,13,1,2,5,4,3/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:32ClClOO1NC3CCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s7;s2s8;s3s9;s13;s10s14;s4s14;s3;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3526037 0.2242099 0.1417011 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= 9870 NPrTT= 48605 LenC2= 8595 LenP2D= 27313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.75D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1590.29699900443 -1589.67560341967 0.621395584766 -1590.14037172553 -0.464768305865 -1590.42344144257 -0.283069717040 -1590.51193986511 -0.088498422538 -1590.52979523516 -0.017855370053 -1590.53414936993 -0.004354134765 -1590.53459269845 -0.000443328526 -1590.53472105636 -0.000128357904 -1590.53472895494 -0.000007898583 -1590.53473297548 -0.000004020538 -1590.53467997488 0.000053000594 -1590.53468003228 -0.000000057399 -1590.53468001882 0.000000013459 -1590.53468030877 -0.000000289950 -1590.53468035072 -0.000000041947 -1590.53468035272 -0.000000002004 -1590.53468035285 -0.000000000130 -1590.53468035293 -0.000000000075 -1590.53468035291 0.000000000019 -1590.53468035 20 1.584675624173e+03 -6.511487778437e+03 1.954639782664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753364. 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= 23436 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= 1.05D-14 1.01D-09 XBig12= 6.83D+02 2.18D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.05D-14 1.01D-09 XBig12= 2.18D+02 3.40D+00. 96 vectors produced by pass 2 Test12= 1.05D-14 1.01D-09 XBig12= 9.06D-01 8.76D-02. 96 vectors produced by pass 3 Test12= 1.05D-14 1.01D-09 XBig12= 5.97D-04 2.59D-03. 70 vectors produced by pass 4 Test12= 1.05D-14 1.01D-09 XBig12= 1.04D-07 3.34D-05. 9 vectors produced by pass 5 Test12= 1.05D-14 1.01D-09 XBig12= 6.11D-12 2.15D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.01D-09 XBig12= 1.66D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 465 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.800 -9.407 204.755 -14.405 4.067 90.110 459.867 -42.975 381.995 -48.375 16.167 144.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2157S 2018-03-27T05:15:02.000+02:00 -100.70845 -100.70442 -18.81253 -18.74186 -14.06206 -9.98891 -9.98067 -9.98004 -9.97667 -9.97412 -9.97151 -9.96763 -9.96631 -9.92326 -9.92082 -9.91720 -9.91441 -9.18703 -9.18300 -7.01277 -7.00880 -6.99921 -6.99898 -6.99516 -6.99489 -0.98932 -0.92942 -0.90648 -0.79673 -0.79480 -0.78224 -0.71959 -0.71635 -0.69630 -0.66769 -0.65002 -0.61269 -0.59666 -0.56620 -0.55328 -0.52480 -0.51028 -0.48644 -0.46799 -0.44493 -0.44068 -0.43775 -0.43448 -0.43040 -0.42927 -0.40775 -0.39352 -0.38734 -0.38069 -0.37567 -0.36873 -0.36333 -0.35790 -0.35350 -0.34406 -0.32663 -0.32112 -0.30949 -0.30267 -0.27879 -0.27350 -0.27233 -0.26882 -0.26090 -0.22139 -0.19606 -0.18831 -0.08884 -0.05467 -0.04615 -0.03804 -0.00216 0.02328 0.04481 0.05311 0.06671 0.06903 0.08310 0.09633 0.09936 0.10149 0.10717 0.10926 0.12902 0.13518 0.14145 0.14553 0.15247 0.15540 0.16089 0.16833 0.17441 0.18181 0.18290 0.20787 0.21180 0.21600 0.22005 0.22421 0.23917 0.24889 0.26463 0.26627 0.26957 0.27509 0.28510 0.28630 0.30248 0.30805 0.31643 0.32228 0.32637 0.33379 0.34781 0.35030 0.35724 0.36344 0.37643 0.38874 0.39315 0.40427 0.41353 0.42049 0.42480 0.43100 0.43862 0.44956 0.45143 0.46441 0.48152 0.53098 0.53335 0.53880 0.56517 0.59095 0.60253 0.60469 0.62206 0.64786 0.65391 0.65719 0.68758 0.69648 0.69725 0.71523 0.71876 0.73114 0.74338 0.75570 0.78835 0.79723 0.81031 0.83487 0.84650 0.86642 0.87900 0.88431 0.89633 0.92516 0.93359 0.96326 0.96665 0.99852 1.01878 1.02493 1.03537 1.04395 1.05854 1.07134 1.08484 1.09964 1.10267 1.11336 1.13763 1.18405 1.19773 1.22013 1.23563 1.27387 1.28515 1.37388 1.44191 1.45757 1.53631 1.67627 1.78208 5.88492 5.88622 5.88947 5.89266 5.90375 5.90973 8.63571 8.66777 22.26320 22.45416 22.47629 22.49413 22.52735 22.55072 22.57388 22.58161 22.60484 22.67994 22.73189 22.78137 31.52335 41.53274 41.55392 217.50816 217.54521 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.045789 -0.051413 -0.267191 -0.234833 -0.185032 0.493481 -0.367714 -0.370239 -0.517396 -0.384357 -0.589932 -0.591579 0.213200 0.250465 -0.383604 -0.220992 -0.535019 0.255903 0.242143 0.245146 0.247941 0.249999 0.239166 0.262929 0.297097 0.294951 0.268295 0.275156 0.206333 0.225206 0.224217 0.253462 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 Cl Cl O O N C C C C C C C C C C C C -0.045789 -0.051413 -0.267191 -0.234833 -0.185032 0.493481 0.130332 0.122848 -0.267397 -0.145192 -0.029905 -0.028332 0.213200 0.250465 -0.108448 -0.014659 0.167866 0.00000 -1.41522676e+00 1.80746402e+00 4.08268219e-01 2.45800240e+02 -9.40664657e+00 2.04754646e+02 -1.44051095e+01 4.06710949e+00 9.01103497e+01 -8.8982 0.0023 0.0023 0.0030 5.5868 8.1932 22.1073 34.1424 40.2444 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 21.6551 34.1044 40.2217 46.3679 89.6338 91.8953 111.1095 134.5033 162.9952 170.2685 177.5615 191.7488 208.4307 211.3671 254.0384 263.2211 302.1895 318.1525 354.0338 391.4694 417.5282 469.3952 483.0032 512.3717 561.2014 635.5310 642.7330 672.1633 689.9642 705.8079 724.8962 779.6746 786.9133 804.6450 808.1752 829.6056 872.2183 962.1095 966.7106 994.8271 997.8035 999.3515 1030.7310 1044.2852 1047.5168 1110.9137 1112.5636 1121.2795 1155.4433 1166.2396 1215.3216 1219.3273 1237.7137 1252.7051 1257.4844 1281.8178 1294.2516 1298.3207 1347.4888 1350.4114 1361.2819 1387.3559 1398.0491 1428.5890 1451.1580 1457.2616 1462.3904 1468.6943 1470.1140 1486.7329 1502.6190 1510.7018 1552.1783 1588.4495 1624.5146 2954.5265 2964.7936 3012.2810 3019.9957 3055.8645 3060.6392 3063.6829 3074.5788 3080.7346 3131.2140 3142.4635 3145.4535 3148.5647 3172.1554 3183.0721 6.0418 11.0013 11.2794 8.8180 4.3241 2.6031 2.9848 3.3335 3.9469 5.7242 2.7641 2.3684 8.8318 3.2363 1.8157 2.8846 3.5515 4.7305 4.2609 5.9827 3.7422 2.9701 5.2546 4.3809 4.0245 4.6073 5.2364 6.6232 5.4376 4.5988 2.2834 1.1608 1.4461 1.7089 1.9412 1.9989 5.5963 2.9511 1.4835 3.5953 1.5997 1.5099 4.0410 4.0590 1.4914 1.2591 2.4940 1.4893 1.3474 1.5138 1.8484 2.2870 1.9103 1.1674 1.1617 1.6734 1.3034 1.3243 1.5767 1.2537 1.8390 1.6906 2.3788 1.7302 1.3531 1.4037 1.1010 1.0833 1.0564 1.1125 1.0939 2.8081 8.0607 5.5651 6.6408 1.0863 1.0330 1.0623 1.0609 1.1043 1.0568 1.0565 1.1024 1.1025 1.0997 1.0891 1.1117 1.1118 1.0938 1.0892 0.0017 0.0075 0.0108 0.0112 0.0205 0.0130 0.0217 0.0355 0.0618 0.0978 0.0513 0.0513 0.2261 0.0852 0.0690 0.1178 0.1911 0.2821 0.3147 0.5402 0.3844 0.3856 0.7223 0.6776 0.7468 1.0964 1.2745 1.7631 1.5251 1.3498 0.7069 0.4157 0.5276 0.6519 0.7470 0.8106 2.5084 1.6095 0.8168 2.0964 0.9384 0.8884 2.5295 2.6080 0.9642 0.9155 1.8189 1.1032 1.0598 1.2131 1.6085 2.0034 1.7242 1.0793 1.0823 1.6199 1.2863 1.3153 1.6868 1.3471 2.0078 1.9172 2.7394 2.0805 1.6789 1.7563 1.3873 1.3768 1.3452 1.4488 1.4552 3.7759 11.4421 8.2731 10.3257 5.5871 5.3498 5.6793 5.7006 6.0758 5.8328 5.8423 6.1401 6.1652 6.3524 6.3366 6.4804 6.4939 6.4847 6.5020 1.5934 1.6982 1.5718 1.8557 0.8839 2.6046 0.5956 2.2528 3.0031 1.3558 16.9282 4.9093 7.7763 0.8812 0.6168 1.3020 0.2542 4.3608 1.4722 20.0029 8.7441 3.8498 11.6569 26.5854 0.7396 4.1703 3.2564 71.6076 71.1964 14.5463 1.0615 6.0641 0.4348 23.4369 25.0495 59.5580 3.6859 26.9261 1.3848 38.0628 5.0035 2.4644 0.0878 1.0107 0.5362 0.1705 85.6518 81.5677 3.5479 61.3530 18.5430 77.2129 44.9873 6.7282 12.6400 173.2751 14.1698 31.9042 123.9294 12.7632 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