Gaussian 09 GINC-KIMIK2024 CBGUSER 000026749 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 217.5648999999999 0 1 AuxInfo=1/0/N:8,9,10,12,11,7,14,13,15,6,1,5,2,3,4/E:(1,2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:27ClOO1O1NCC3CCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s6;s7;s7;s5s11;s1s12;s2s13s14;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12636.inp" -scrdir="/scratch/" chk=000026749.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000026749 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 27 5 5 13 7 8 9 10 11 12 16 17 18 19 20 21 22 23 24 13 25 14 26 15 15 1.7256 1.3654 0.9728 1.2537 1.2537 1.4221 1.5376 1.5441 1.5442 1.5455 1.3722 1.3723 1.0965 1.0964 1.0954 1.0953 1.0965 1.0965 1.0973 1.0965 1.0964 1.395 1.0851 1.395 1.0831 1.3949 1.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 3 3 4 7 7 7 8 8 9 6 6 11 6 6 6 16 16 17 6 6 6 19 19 20 6 6 6 22 22 23 7 7 13 7 7 14 5 5 11 1 1 12 2 2 13 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 27 4 13 13 8 9 10 9 10 10 11 12 12 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 13 25 25 14 26 26 11 15 15 12 15 15 13 14 14 108.4132 122.2072 118.8925 118.9002 109.6565 109.6635 113.8605 109.1984 107.1746 107.1626 118.3297 118.3379 123.3324 111.0863 111.0602 112.5222 107.6428 107.4794 106.8022 112.5222 111.0579 111.0795 106.8067 107.4845 107.6428 110.7206 112.0188 112.0262 106.4775 106.4851 108.811 118.341 120.7709 120.8881 118.3435 123.8763 117.7802 119.1396 120.8642 119.9961 118.9121 121.0999 119.9879 119.8296 120.1714 119.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 3 3 4 4 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 25 25 7 7 26 26 5 5 11 11 1 1 12 12 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 13 14 11 15 11 15 11 12 11 12 11 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 13 25 13 25 14 26 14 26 5 15 5 15 1 15 1 15 2 14 2 14 2 13 2 13 179.9975 -0.017 -0.0084 -179.9235 179.9794 0.0643 59.9974 -119.9946 -59.9002 120.1079 -179.9461 0.0619 57.6374 177.4103 -62.9192 177.8187 -62.4085 57.262 -66.4175 53.3554 173.0259 62.9417 -177.3836 -57.6167 -57.2353 62.4394 -177.7937 -173.0069 -53.3322 66.4347 179.9806 -61.3279 61.2747 -58.5739 60.1176 -177.2798 58.5348 177.2263 -60.1711 -179.9869 0.0204 0.0047 -179.9881 179.9775 0.0115 -0.014 -179.98 -179.9157 0.0002 0.077 179.9929 -179.9195 0.0185 0.0486 179.9866 -0.0952 179.9192 179.9904 0.0047 -0.0631 179.9224 -179.9998 -0.0142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6409 LenP2D= 21442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.63D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00251 0.00268 0.01399 0.01524 0.01935 0.02150 0.02154 0.02154 0.02155 0.02202 0.02299 0.02325 0.02418 0.04958 0.05236 0.05250 0.05349 0.05351 0.05510 0.05530 0.05533 0.05597 0.09764 0.13658 0.14915 0.15174 0.15937 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16130 0.16582 0.17144 0.22717 0.23676 0.24831 0.25002 0.25008 0.25140 0.25480 0.28042 0.28156 0.28306 0.28452 0.30804 0.33979 0.34058 0.34070 0.34078 0.34083 0.34086 0.34147 0.34204 0.34388 0.35294 0.35682 0.39992 0.41228 0.42761 0.45064 0.46676 0.49161 0.50205 0.51171 0.52856 0.55515 0.75686 0.81740 RFO step: Lambda=-6.58306343D-07. 1 2 0.00100388 0.00000052 0.00000136 0.00000132 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 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 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 3.47036 2.60887 1.88686 2.45228 2.42939 2.80771 2.92004 2.94557 2.94555 2.92798 2.66872 2.68282 2.08876 2.08940 2.08697 2.08698 2.08940 2.08876 2.08711 2.08989 2.08989 2.66827 2.06569 2.64300 2.06420 2.69850 2.68570 1.90854 2.15588 2.04264 2.08466 1.90563 1.90566 1.95676 1.90848 1.89343 1.89341 2.09765 2.13938 2.04615 1.93778 1.91906 1.95237 1.88891 1.88331 1.88024 1.95241 1.91906 1.93778 1.88022 1.88330 1.88891 1.90904 1.95252 1.95249 1.87488 1.87489 1.89681 2.13435 2.12045 2.02839 2.09555 2.10974 2.07790 2.03617 2.13354 2.11348 2.08313 2.03673 2.16333 2.13455 2.13511 2.01353 3.14151 -0.00004 0.00060 -3.14103 -3.14147 0.00009 1.04288 -2.09870 -1.04286 2.09875 -3.14158 0.00003 1.07288 -3.12047 -1.03211 -3.12632 -1.03648 1.05188 -1.06431 1.02553 3.11389 1.03208 3.12043 -1.07292 -1.05189 1.03646 3.12630 -3.11391 -1.02556 1.06428 -3.14157 -1.06644 1.06649 -1.03577 1.03936 -3.11089 1.03578 3.11091 -1.03934 -3.14154 0.00004 0.00003 -3.14157 3.14156 -0.00004 -0.00001 3.14157 3.14153 -0.00003 -0.00006 3.14157 3.14155 -0.00002 -0.00003 3.14159 0.00008 -3.14156 -3.14156 0.00000 0.00001 -3.14155 3.14158 0.00003 0.00005 -0.00006 -0.00006 -0.00014 0.00002 -0.00002 0.00016 -0.00003 -0.00003 0.00003 0.00000 0.00009 0.00004 0.00004 0.00006 0.00006 0.00004 0.00004 0.00004 0.00003 0.00003 0.00019 -0.00002 0.00021 -0.00003 0.00006 0.00014 0.00008 0.00018 -0.00005 -0.00013 -0.00003 -0.00003 0.00009 0.00003 -0.00002 -0.00002 -0.00014 0.00010 0.00004 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00006 -0.00009 0.00003 -0.00006 0.00007 -0.00001 0.00010 -0.00002 -0.00008 0.00000 0.00001 -0.00001 -0.00007 0.00002 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00004 -0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00003 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00013 0.00002 0.00006 0.00008 0.00000 0.00008 -0.00003 -0.00003 -0.00001 0.00005 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00006 0.00003 -0.00001 -0.00001 0.00007 -0.00002 -0.00001 -0.00002 -0.00003 0.00012 -0.00009 -0.00001 0.00001 -0.00004 0.00001 0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00011 -0.00004 -0.00007 -0.00007 0.00009 -0.00002 0.00007 0.00003 -0.00011 -0.00005 -0.00001 0.00007 0.00000 0.00000 -0.00010 -0.00011 0.00010 0.00010 -0.00002 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00023 0.00025 0.00024 0.00020 0.00022 0.00021 0.00016 0.00018 0.00017 -0.00024 -0.00025 -0.00023 -0.00020 -0.00021 -0.00020 -0.00017 -0.00017 -0.00016 0.00000 0.00002 -0.00002 0.00002 0.00004 0.00000 -0.00003 -0.00001 -0.00004 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 0.00025 -0.00029 -0.00019 -0.00027 -0.00009 -0.00009 0.00036 -0.00007 -0.00006 0.00011 -0.00011 0.00010 0.00013 0.00010 0.00017 0.00017 0.00010 0.00013 0.00009 0.00010 0.00010 0.00043 -0.00008 0.00046 -0.00010 0.00015 0.00029 0.00032 0.00065 -0.00016 -0.00049 -0.00031 -0.00031 0.00086 -0.00017 -0.00004 -0.00004 -0.00050 0.00016 0.00034 0.00007 0.00011 -0.00013 0.00003 -0.00007 -0.00001 -0.00013 0.00011 0.00007 0.00000 -0.00007 0.00003 -0.00027 0.00018 0.00018 -0.00004 -0.00004 -0.00003 0.00013 -0.00046 0.00033 -0.00039 0.00041 -0.00003 0.00041 -0.00004 -0.00037 -0.00010 0.00005 0.00005 -0.00019 -0.00003 0.00023 0.00001 0.00000 -0.00009 -0.00006 0.00009 0.00012 -0.00045 -0.00045 0.00012 0.00013 -0.00016 -0.00016 0.00010 0.00026 0.00024 -0.00057 -0.00041 -0.00043 -0.00074 -0.00058 -0.00060 -0.00018 -0.00019 -0.00004 0.00049 0.00047 0.00062 0.00066 0.00064 0.00079 -0.00003 -0.00014 0.00008 0.00010 -0.00001 0.00021 -0.00015 -0.00026 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00017 -0.00016 -0.00021 -0.00001 -0.00009 0.00044 -0.00010 -0.00010 0.00010 -0.00006 0.00011 0.00012 0.00012 0.00017 0.00017 0.00012 0.00012 0.00010 0.00010 0.00010 0.00040 -0.00006 0.00048 -0.00009 0.00014 0.00028 0.00034 0.00066 -0.00021 -0.00045 -0.00032 -0.00032 0.00093 -0.00019 -0.00005 -0.00006 -0.00052 0.00027 0.00025 0.00006 0.00012 -0.00018 0.00004 -0.00005 0.00000 -0.00018 0.00012 0.00006 0.00001 -0.00005 0.00004 -0.00025 0.00016 0.00016 -0.00002 -0.00002 -0.00004 0.00017 -0.00047 0.00031 -0.00027 0.00037 -0.00010 0.00034 0.00005 -0.00038 -0.00003 0.00008 -0.00005 -0.00025 -0.00005 0.00029 0.00001 0.00000 -0.00020 -0.00017 0.00019 0.00021 -0.00047 -0.00047 0.00015 0.00015 -0.00016 -0.00015 0.00033 0.00050 0.00048 -0.00037 -0.00020 -0.00022 -0.00058 -0.00041 -0.00043 -0.00041 -0.00044 -0.00027 0.00028 0.00026 0.00043 0.00049 0.00047 0.00064 -0.00003 -0.00013 0.00006 0.00012 0.00002 0.00021 -0.00018 -0.00027 -0.00008 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 3.47037 2.60870 1.88670 2.45208 2.42938 2.80762 2.92048 2.94546 2.94545 2.92808 2.66867 2.68292 2.08889 2.08952 2.08714 2.08714 2.08952 2.08889 2.08721 2.08999 2.08999 2.66866 2.06563 2.64348 2.06411 2.69865 2.68597 1.90888 2.15654 2.04243 2.08422 1.90531 1.90534 1.95769 1.90828 1.89338 1.89335 2.09713 2.13966 2.04640 1.93784 1.91919 1.95220 1.88895 1.88326 1.88025 1.95223 1.91918 1.93784 1.88023 1.88325 1.88895 1.90879 1.95269 1.95266 1.87486 1.87486 1.89677 2.13451 2.11997 2.02870 2.09527 2.11012 2.07780 2.03651 2.13358 2.11310 2.08310 2.03681 2.16328 2.13430 2.13507 2.01382 3.14152 -0.00003 0.00040 -3.14120 -3.14128 0.00030 1.04240 -2.09917 -1.04271 2.09891 3.14145 -0.00012 1.07321 -3.11996 -1.03163 -3.12669 -1.03668 1.05166 -1.06489 1.02512 3.11345 1.03167 3.12000 -1.07319 -1.05161 1.03672 3.12673 -3.11342 -1.02509 1.06491 3.14158 -1.06657 1.06655 -1.03565 1.03939 -3.11067 1.03560 3.11064 -1.03942 -3.14155 0.00003 0.00002 -3.14159 3.14157 -0.00004 0.00000 3.14158 3.14155 -0.00003 -0.00002 3.14158 3.14155 -0.00002 -0.00003 3.14159 0.00005 -3.14157 -3.14155 0.00001 0.00000 -3.14156 3.14157 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000051 0.004433 0.001004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.774167e-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 1 2 2 3 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 27 5 5 13 7 8 9 10 11 12 16 17 18 19 20 21 22 23 24 13 25 14 26 15 15 1.8364 1.3806 0.9985 1.2977 1.2856 1.4858 1.5452 1.5587 1.5587 1.5494 1.4122 1.4197 1.1053 1.1057 1.1044 1.1044 1.1057 1.1053 1.1045 1.1059 1.1059 1.412 1.0931 1.3986 1.0923 1.428 1.4212 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 15 3 3 4 7 7 7 8 8 9 6 6 11 6 6 6 16 16 17 6 6 6 19 19 20 6 6 6 22 22 23 7 7 13 7 7 14 5 5 11 1 1 12 2 2 13 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 27 4 13 13 8 9 10 9 10 10 11 12 12 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 13 25 25 14 26 26 11 15 15 12 15 15 13 14 14 109.3515 123.5226 117.0349 119.4425 109.1846 109.1862 112.114 109.3476 108.4857 108.4845 120.1868 122.5777 117.2355 111.0264 109.9542 111.8627 108.2266 107.9058 107.7299 111.8647 109.9538 111.0268 107.7288 107.905 108.2264 109.3799 111.8713 111.8696 107.4228 107.4231 108.6794 122.289 121.4926 116.2184 120.0659 120.8794 119.0546 116.6639 122.2426 121.0935 119.3545 116.696 123.9496 122.3006 122.333 115.3665 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 27 27 3 3 4 4 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 25 25 7 7 26 26 5 5 11 11 1 1 12 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 13 14 11 15 11 15 11 12 11 12 11 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 13 25 13 25 14 26 14 26 5 15 5 15 1 15 1 15 2 14 2 14 2 13 2 179.9954 -0.0021 0.0343 -179.9678 -179.9929 0.005 59.7524 -120.2467 -59.7513 120.2497 180.0008 0.0018 61.4713 -178.7897 -59.1356 -179.1249 -59.386 60.2682 -60.9806 58.7584 178.4125 59.1339 178.7877 -61.4736 -60.2688 59.385 179.1236 -178.4139 -58.7601 60.9785 180.001 -61.1027 61.1054 -59.3451 59.5512 -178.2407 59.3459 178.2422 -59.5497 -179.9971 0.0025 0.002 -179.9985 179.9983 -0.0025 -0.0008 179.9985 179.9964 -0.0015 -0.0032 179.9989 179.9978 -0.001 -0.0015 179.9998 0.0044 -179.998 -179.9979 -0.0002 0.0003 -179.9974 179.9991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 217.5648999999999 AuxInfo=1/0/N:8,9,10,12,11,7,14,13,15,6,1,5,2,3,4/E:(1,2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:27ClOO1O1NCC3CCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s6;s7;s7;s5s11;s1s12;s2s13s14;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.987400 0.000000 6.284434 4.056631 0.000000 5.282348 2.443793 2.195273 0.000000 5.171005 2.803869 1.253734 1.253732 0.000000 5.187573 5.646749 5.039285 6.046356 4.928399 0.000000 3.960851 4.109133 4.080536 4.681602 3.674721 1.537617 0.000000 6.150644 6.334554 5.140894 6.413645 5.249342 1.544062 2.519056 0.000000 6.153021 6.335195 5.138044 6.412385 5.247812 1.544200 2.519277 2.517304 0.000000 5.209472 6.430165 6.498612 7.264535 6.241052 1.545463 2.583645 2.486334 2.486251 0.000000 4.515232 3.661370 2.709875 3.562809 2.429101 2.499958 1.372222 3.025082 3.024447 3.845684 0.000000 2.692854 3.664101 4.931535 4.950475 4.211742 2.500136 1.372307 3.558757 3.559810 2.821662 2.415728 0.000000 4.014429 2.388452 2.305931 2.306020 1.422145 3.781946 2.376219 4.318845 4.318637 4.958584 1.394985 2.789706 0.000000 1.725621 2.392673 4.721979 4.139265 3.723303 3.782117 2.376340 4.708139 4.709259 4.214180 2.789809 1.395005 2.416139 0.000000 2.722269 1.365362 3.576875 2.745463 2.450227 4.281391 2.743775 5.015991 5.016503 5.106120 2.416068 2.416091 1.394904 1.395026 0.000000 5.856872 6.182545 5.421681 6.451631 5.386010 2.191925 2.754674 1.096457 3.484182 2.784536 3.321363 3.503073 4.411796 4.550139 4.929523 0.000000 7.055582 7.410280 6.078173 7.469509 6.282421 2.191523 3.483075 1.096359 2.788092 2.675214 4.053058 4.451255 5.383652 5.689520 6.079096 1.769998 0.000000 6.593748 6.269576 4.403889 5.935716 4.730408 2.209009 2.818022 1.095392 2.768128 3.467907 2.795773 4.053180 4.062087 5.011371 5.014909 1.767371 1.759601 0.000000 6.596270 6.270598 4.400819 5.934706 4.729036 2.209036 2.818402 2.767907 1.095264 3.467721 2.795357 4.054313 4.062204 5.012717 5.015766 3.778472 3.129850 2.567104 0.000000 7.057614 7.410934 6.076039 7.468636 6.281373 2.191698 3.483324 2.788396 1.096467 2.674910 4.052801 4.452069 5.383677 5.690455 6.079620 3.804865 2.610803 3.130649 1.759637 0.000000 5.860837 6.183213 5.416605 6.448997 5.382982 2.192032 2.754704 3.484180 1.096549 2.784518 3.319970 3.504612 4.410992 4.551752 4.929974 4.344806 3.804764 3.778570 1.767401 1.770161 0.000000 6.288918 7.491578 7.219996 8.185379 7.101401 2.189157 3.528235 2.713123 2.712639 1.097260 4.673778 3.912484 5.890600 5.306775 6.152876 3.135147 2.437142 3.704054 3.703447 2.436312 3.134689 0.000000 4.900299 6.376825 6.835498 7.413716 6.468954 2.204832 2.878852 2.745057 3.467695 1.096460 4.174244 2.796932 5.142173 4.103521 5.113629 2.593175 3.001558 3.792303 4.354229 3.696478 3.804458 1.757469 0.000000 4.901517 6.376538 6.833660 7.412404 6.467613 2.204843 2.878511 3.467694 2.745407 1.096354 4.173535 2.797094 5.141517 4.103618 5.113280 3.804204 3.696875 4.354344 3.792525 3.001804 2.593617 1.757471 1.783102 0.000000 5.600083 4.547272 2.410970 3.910215 2.662744 2.690191 2.141011 2.864698 2.862987 4.208544 1.085080 3.392908 2.162754 3.874795 3.405247 3.374962 3.783057 2.287542 2.285602 3.782077 3.372120 4.840851 4.661353 4.660412 0.000000 2.789319 4.518148 5.998248 6.004585 5.294352 2.743729 2.171012 3.848411 3.850102 2.428835 3.411474 1.083093 3.872217 2.127805 3.382107 3.728483 4.561000 4.570733 4.572305 4.562308 3.731296 3.500545 2.223078 2.224237 4.305332 0.000000 2.368831 0.972830 5.013647 3.390073 3.764178 6.027158 4.513541 6.799283 6.800218 6.600698 4.326229 3.779049 3.185989 2.390583 1.910425 6.574357 7.851524 6.868460 6.869753 7.852390 6.575580 7.690018 6.453973 6.453866 5.296317 4.451445 0.000000 0.6209050 0.4429690 0.2742084 -10.01084 -9.98733 -9.97676 -9.93952 -9.93419 -9.93396 -9.93341 -9.89662 -9.89210 -9.89209 -9.23114 -7.05628 -7.04310 -7.04253 -1.13804 -1.02383 -0.96587 -0.86620 -0.82923 -0.77945 -0.74149 -0.69923 -0.66814 -0.63194 -0.63123 -0.60018 -0.56664 -0.53811 -0.50586 -0.48659 -0.48259 -0.47056 -0.45706 -0.44040 -0.42739 -0.41763 -0.40485 -0.40023 -0.38539 -0.37946 -0.36378 -0.34998 -0.34426 -0.33614 -0.33340 -0.32446 -0.32214 -0.30547 -0.30044 -0.29503 -0.26212 -0.25770 -0.24955 -0.22684 -0.21934 -0.12555 -0.05934 -0.03896 -0.02015 0.04040 0.06293 0.08366 0.09110 0.10393 0.11011 0.11105 0.12420 0.13031 0.13739 0.15269 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-0.0511 -0.0103 38.9558 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 0 217.5648999999999 AuxInfo=1/0/N:8,9,10,12,11,7,14,13,15,6,1,5,2,3,4/E:(1,2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:27ClOO1O1NCC3CCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s6;s7;s7;s5s11;s1s12;s2s13s14;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.022041 0.000000 6.447850 4.250798 0.000000 5.500129 2.647263 2.275827 0.000000 5.332983 2.959732 1.297692 1.285578 0.000000 5.397247 5.829400 5.034944 6.199858 5.023622 0.000000 4.131073 4.284487 4.121937 4.860874 3.792786 1.545217 0.000000 6.351945 6.498861 5.093583 6.520277 5.306889 1.558726 2.529881 0.000000 6.351985 6.498937 5.093323 6.520434 5.306978 1.558717 2.529900 2.543439 0.000000 5.408349 6.592917 6.500825 7.428153 6.337800 1.549419 2.567291 2.522270 2.522243 0.000000 4.603485 3.745132 2.711330 3.638792 2.466603 2.564487 1.412228 3.083198 3.083218 3.887516 0.000000 2.801214 3.749798 4.976172 5.102726 4.300180 2.601075 1.419685 3.651790 3.651830 2.902782 2.417641 0.000000 4.093753 2.460073 2.375773 2.395423 1.485779 3.880902 2.473558 4.399939 4.400000 5.039081 1.411985 2.817050 0.000000 1.836433 2.454490 4.781305 4.291311 3.802903 3.876783 2.441553 4.789556 4.789616 4.300694 2.767061 1.398617 2.407874 0.000000 2.781618 1.380552 3.692989 2.880894 2.551574 4.448849 2.903992 5.163668 5.163745 5.254017 2.472939 2.489198 1.427987 1.421209 0.000000 6.075181 6.394442 5.459586 6.636679 5.517348 2.210819 2.796945 1.105326 3.517261 2.781846 3.421231 3.608179 4.545944 4.663655 5.120557 0.000000 7.295675 7.583791 5.986565 7.554485 6.316121 2.197368 3.495010 1.105665 2.775038 2.747221 4.101958 4.572049 5.458574 5.795998 6.236321 1.791296 0.000000 6.714740 6.349530 4.282462 5.940768 4.700629 2.220659 2.790147 1.104376 2.810761 3.504102 2.798510 4.081961 4.069018 5.012856 5.078159 1.786618 1.784893 0.000000 6.714797 6.349627 4.282159 5.940960 4.700750 2.220681 2.790191 2.810797 1.104380 3.504101 2.798558 4.082019 4.069107 5.012935 5.078259 3.834898 3.142661 2.626691 0.000000 7.295713 7.583855 5.986335 7.554615 6.316189 2.197356 3.495020 2.775020 1.105665 2.747197 4.101966 4.572081 5.458619 5.796049 6.236383 3.791300 2.547060 3.142613 1.784886 0.000000 6.075275 6.394602 5.459191 6.636970 5.517520 2.210817 2.796995 3.517266 1.105326 2.781804 3.421284 3.608268 4.546072 4.663785 5.120717 4.383591 3.791313 3.834869 1.786613 1.791294 0.000000 6.496745 7.659745 7.204587 8.338059 7.190189 2.180874 3.515088 2.740259 2.740237 1.104452 4.723957 4.000458 5.975213 5.399070 6.306063 3.111128 2.500557 3.756803 3.756801 2.500532 3.111084 0.000000 5.083285 6.521543 6.839814 7.576012 6.560641 2.213694 2.854827 2.780477 3.507370 1.105925 4.198480 2.856545 5.206397 4.177161 5.242568 2.582162 3.100990 3.812934 4.388486 3.767394 3.813783 1.781665 0.000000 5.083339 6.521585 6.839637 7.576076 6.560658 2.213670 2.854821 3.507378 2.780408 1.105923 4.198460 2.856586 5.206408 4.177211 5.242608 3.813815 3.767404 4.388454 3.812876 3.100938 2.582067 1.781668 1.797099 0.000000 5.695034 4.591892 2.270812 3.867469 2.585080 2.789570 2.191377 2.958523 2.958498 4.298315 1.093113 3.427525 2.133631 3.858858 3.432887 3.505147 3.856867 2.333783 2.333777 3.856838 3.505130 4.942968 4.732826 4.732777 0.000000 2.902099 4.606660 6.045619 6.171610 5.392424 2.835851 2.191000 3.944793 3.944812 2.515506 3.421835 1.092326 3.908771 2.152483 3.459290 3.817030 4.701288 4.612914 4.612951 4.701307 3.817079 3.596006 2.290811 2.290867 4.357326 0.000000 2.385686 0.998483 5.227461 3.622483 3.943940 6.230658 4.704058 6.986982 6.987037 6.783762 4.426480 3.881065 3.277436 2.485040 1.953568 6.802896 8.056680 6.971590 6.971664 8.056728 6.803019 7.879445 6.618778 6.618815 5.367910 4.552963 0.000000 0.5874226 0.4251050 0.2611205 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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6375 LenP2D= 21229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.08D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1127.22806508105 -1127.20179360475 0.026271476300 -1127.65120944481 -0.449415840054 -1127.59153304280 0.059676402011 -1127.62358206376 -0.032049020961 -1127.70662380363 -0.083041739871 -1127.70911057969 -0.002486776058 -1127.70961422454 -0.000503644852 -1127.70963336469 -0.000019140147 -1127.70963445505 -0.000001090366 -1127.70969941351 -0.000064958454 -1127.70969935942 0.000000054082 -1127.70969944254 -0.000000083115 -1127.70969953259 -0.000000090052 -1127.70969978707 -0.000000254482 -1127.70969979140 -0.000000004324 -1127.70969979158 -0.000000000183 -1127.70969979160 -0.000000000017 -1127.70969979162 -0.000000000023 -1127.70969979 19 1.124558909929e+03 -4.903872099977e+03 1.525807548874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.07719638e+00 -1.44725552e+00 -2.63014225e-04 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 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.013828526 -0.043248396 0.000013251 0.014649395 0.006722179 -0.000011974 -0.023403126 0.052478388 0.000015621 0.047211837 -0.010944083 0.000000863 0.004357764 -0.006757307 -0.000040743 -0.012157848 0.003702915 0.000067104 -0.057770985 0.013280908 0.000016255 0.000944719 0.002162793 -0.003598782 0.000876309 0.002044256 0.003585250 0.001942637 -0.001353127 -0.000071405 0.013937022 0.010497628 -0.000026319 0.020602531 -0.027512474 -0.000013212 -0.018726541 0.000493614 0.000080607 -0.027423894 0.028844530 -0.000025012 0.019478408 -0.012533956 -0.000030066 0.001261694 -0.003368535 -0.005098843 -0.006092923 0.000953097 0.001151374 0.004437073 0.004838588 0.000326388 0.004469575 0.004916384 -0.000332982 -0.006021082 0.000931456 -0.001153265 0.001252332 -0.003310421 0.005060633 -0.003173190 0.004552383 -0.000002482 0.001318018 -0.004270556 -0.004883141 0.001340537 -0.004280965 0.004948213 0.003689987 0.004732219 0.000000831 -0.006372302 -0.000597421 0.000011192 0.005543528 -0.022974097 0.000010645 0.057770985 0.014362284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1127.73222024535 -1127.73333530768 -0.001115062335 -1127.73332337431 0.000011933368 -1127.73333844260 -0.000015068284 -1127.73331161722 0.000026825380 -1127.73335162365 -0.000040006430 -1127.73335386934 -0.000002245689 -1127.73341332311 -0.000059453772 -1127.73341369132 -0.000000368216 -1127.73341365630 0.000000035026 -1127.73341369993 -0.000000043629 -1127.73341369966 0.000000000262 -1127.73341370196 -0.000000002299 -1127.73341370215 -0.000000000185 -1127.73341370214 0.000000000013 -1127.73341370216 -0.000000000022 -1127.73341370 16 1.123340064156e+03 -4.851510044247e+03 1.500440192598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.743250 -18.826516 -18.796779 -18.794018 -14.210540 -10.021589 -9.997753 -9.987212 -9.949280 -9.946215 -9.942569 -9.939751 -9.901972 -9.898505 -9.898496 -9.222036 -7.047556 -7.034491 -7.033575 -1.106760 -1.014085 -0.949372 -0.842746 -0.807444 -0.770823 -0.733037 -0.696114 -0.658792 -0.631027 -0.630947 -0.596369 -0.563087 -0.533862 -0.509681 -0.479390 -0.469641 -0.467863 -0.454219 -0.430862 -0.423899 -0.411217 -0.403922 -0.399851 -0.386438 -0.369825 -0.362410 -0.351932 -0.340293 -0.335447 -0.333982 -0.319354 -0.318714 -0.308899 -0.301436 -0.299347 -0.264572 -0.259410 -0.252209 -0.230008 -0.228674 -0.135184 -0.066488 -0.059124 -0.053362 0.026337 0.056893 0.068118 0.071890 0.087908 0.104099 0.107026 0.118409 0.119357 0.129166 0.135254 0.147133 0.147723 0.154609 0.160464 0.160506 0.181927 0.191677 0.196062 0.214202 0.220579 0.220696 0.223229 0.246371 0.248248 0.267948 0.269781 0.275862 0.289335 0.293253 0.303329 0.307023 0.323155 0.338714 0.340412 0.358297 0.364933 0.370530 0.376038 0.382638 0.383034 0.388958 0.415110 0.422767 0.427376 0.443952 0.445113 0.468097 0.480897 0.498265 0.520169 0.525544 0.533265 0.547713 0.576967 0.580677 0.598376 0.614099 0.640601 0.643771 0.649982 0.671014 0.690468 0.709588 0.730262 0.731683 0.749040 0.750446 0.775742 0.822281 0.838505 0.865610 0.871877 0.924191 0.938637 0.946747 0.978079 0.991613 1.016584 1.050563 1.074676 1.080370 1.099434 1.101125 1.112622 1.127857 1.133302 1.141755 1.160088 1.184661 1.245465 1.249707 1.283832 1.368662 1.392445 1.462199 1.573689 1.713088 1.770314 5.839253 5.876159 5.891857 8.800274 22.253987 22.522111 22.546281 22.578988 22.612525 22.616164 22.645210 22.688272 22.690213 22.763262 31.343167 41.456054 41.492342 41.564187 217.705185 137.016885 29.115961 29.116424 29.116820 22.047109 15.955573 15.954597 15.953787 15.953036 15.954813 15.960328 15.952510 15.956113 15.956021 15.956977 21.398450 20.479877 20.496678 20.498578 2.492408 2.564286 2.819790 1.961135 2.281470 1.548052 1.957642 1.847606 1.836630 1.499302 1.336945 1.746907 1.875733 1.701751 1.856833 1.736474 1.927399 1.663228 1.409829 2.210346 1.916134 1.057953 1.267776 1.289275 1.262369 1.625556 1.035268 1.207717 2.005960 1.200416 1.785933 1.429985 1.925638 1.773179 1.427218 1.466017 2.175025 1.892867 2.408421 2.632075 1.770947 2.452777 1.736086 2.752685 1.890596 1.917882 1.623280 1.978118 2.499855 1.181777 1.179567 1.092384 1.456567 1.473517 2.202286 1.841086 1.129429 1.107646 1.274794 0.927862 1.933014 2.045415 1.764473 1.225939 2.075834 1.509489 1.657357 1.329617 2.053803 1.356211 1.280047 1.624407 1.319623 1.737358 1.192985 1.849257 1.449008 2.330586 1.588673 1.656837 1.869811 1.944567 2.244374 1.351789 1.451662 2.414771 2.086922 2.629110 1.903635 2.727484 2.182877 1.738695 1.816469 2.646846 1.707321 2.525656 1.925528 2.658160 2.776194 2.261146 1.997277 2.815334 2.757278 2.314572 2.410366 2.952201 2.511445 2.674095 2.585450 2.458392 2.680265 2.253739 2.660935 2.472548 2.699198 2.416522 2.965079 2.828534 2.640359 3.173980 3.038262 2.903901 2.877480 2.889728 2.782828 2.634431 2.946044 2.902671 3.149288 3.111977 2.570931 2.823591 2.600867 2.834788 2.928905 2.562020 2.959559 2.952488 3.613840 3.507437 3.093468 4.842158 5.110506 5.303025 16.515645 16.575569 16.513540 34.875304 57.408200 57.410793 57.408793 57.400205 57.396142 57.398193 57.399233 57.401209 57.388502 57.384910 80.066410 105.851055 105.845561 105.838521 561.959611 1.123340064156D+03 PT1317.200S 2017-04-30T10:52:16.000+02:00 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 Cl O O O N C C C C C C C C C C H H H H H H H H H H H H 0.015849 -0.346566 -0.207921 -0.160463 0.010906 0.123781 0.702366 -0.709251 -0.709171 -0.765762 -0.601540 -0.416114 0.267108 -0.447486 0.273531 0.225474 0.219156 0.225244 0.225234 0.219099 0.225450 0.237040 0.219518 0.219646 0.308612 0.290777 0.355483 0.00000 -10.02159 -9.99775 -9.98721 -9.94928 -9.94622 -9.94257 -9.93975 -9.90197 -9.89851 -9.89850 -9.22204 -7.04756 -7.03449 -7.03357 -1.10676 -1.01409 -0.94937 -0.84275 -0.80744 -0.77082 -0.73304 -0.69611 -0.65879 -0.63103 -0.63095 -0.59637 -0.56309 -0.53386 -0.50968 -0.47939 -0.46964 -0.46786 -0.45422 -0.43086 -0.42390 -0.41122 -0.40392 -0.39985 -0.38644 -0.36983 -0.36241 -0.35193 -0.34029 -0.33545 -0.33398 -0.31935 -0.31871 -0.30890 -0.30144 -0.29935 -0.26457 -0.25941 -0.25221 -0.23001 -0.22867 -0.13518 -0.06649 -0.05912 -0.05336 0.02634 0.05689 0.06812 0.07189 0.08791 0.10410 0.10703 0.11841 0.11936 0.12917 0.13525 0.14713 0.14772 0.15461 0.16046 0.16051 0.18193 0.19168 0.19606 0.21420 0.22058 0.22070 0.22323 0.24637 0.24825 0.26795 0.26978 0.27586 0.28934 0.29325 0.30333 0.30702 0.32315 0.33871 0.34041 0.35830 0.36493 0.37053 0.37604 0.38264 0.38303 0.38896 0.41511 0.42277 0.42738 0.44395 0.44511 0.46810 0.48090 0.49826 0.52017 0.52554 0.53326 0.54771 0.57697 0.58068 0.59838 0.61410 0.64060 0.64377 0.64998 0.67101 0.69047 0.70959 0.73026 0.73168 0.74904 0.75045 0.77574 0.82228 0.83851 0.86561 0.87188 0.92419 0.93864 0.94675 0.97808 0.99161 1.01658 1.05056 1.07468 1.08037 1.09943 1.10112 1.11262 1.12786 1.13330 1.14176 1.16009 1.18466 1.24546 1.24971 1.28383 1.36866 1.39244 1.46220 1.57369 1.71309 1.77031 5.83925 5.87616 5.89186 8.80027 22.25399 22.52211 22.54628 22.57899 22.61253 22.61616 22.64521 22.68827 22.69021 22.76326 31.34317 41.45605 41.49234 41.56419 217.70519 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74325 -18.82652 -18.79678 -18.79402 -14.21054 -10.02159 -9.99775 -9.98721 -9.94928 -9.94622 -9.94257 -9.93975 -9.90197 -9.89851 -9.89850 -9.22204 -7.04756 -7.03449 -7.03357 -1.10676 -1.01409 -0.94937 -0.84275 -0.80744 -0.77082 -0.73304 -0.69611 -0.65879 -0.63103 -0.63095 -0.59637 -0.56309 -0.53386 -0.50968 -0.47939 -0.46964 -0.46786 -0.45422 -0.43086 -0.42390 -0.41122 -0.40392 -0.39985 -0.38644 -0.36983 -0.36241 -0.35193 -0.34029 -0.33545 -0.33398 -0.31935 -0.31871 -0.30890 -0.30144 -0.29935 -0.26457 -0.25941 -0.25221 -0.23001 -0.22867 -0.13518 -0.06649 -0.05912 -0.05336 0.02634 0.05689 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6PX 6PY 6PZ 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 H 1S 2S 17 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|17 H 1S|2S|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 0.74384 1.22400 0.97492 1.00991 1.08864 0.93883 1.80124 1.78288 1.80308 0.22727 0.22892 0.22776 0.90513 0.66948 0.92255 0.92849 0.59028 0.98169 1.13234 0.85934 0.95673 0.89610 1.07283 1.08408 1.28959 0.31087 0.24415 0.50027 1.13276 0.85884 0.99000 0.92909 1.30736 0.92678 1.05368 0.41830 0.22077 0.38085 1.13279 0.85877 0.99584 0.92780 0.89790 1.35811 1.02334 0.19136 0.41962 0.36054 1.15967 0.83048 0.89404 0.64686 0.96852 0.97132 0.96778 0.10125 0.13034 0.31304 1.17439 0.81396 0.72523 0.51856 0.83764 0.86487 0.86119 0.05545 0.02354 0.01179 1.17441 0.81388 0.75419 0.42413 0.91310 0.90081 0.76335 -0.16894 -0.41233 0.21613 1.17427 0.81427 0.72537 0.70435 0.92226 0.90095 0.87563 0.21285 0.20598 0.15621 1.17427 0.81427 0.72537 0.70435 0.92226 0.90083 0.87574 0.21286 0.20581 0.15638 1.17425 0.81425 0.72304 0.72013 0.89774 0.89006 0.91873 0.21545 0.16851 0.21926 1.17434 0.81390 0.75097 0.59280 0.90273 0.97607 0.74779 0.18508 0.22516 0.21480 1.17436 0.81390 0.75193 0.57501 0.91784 0.94520 0.75860 0.06551 0.18400 0.22333 1.17432 0.81388 0.75586 0.40328 0.87743 0.83436 0.87522 -0.10214 -0.14188 0.23807 1.17441 0.81389 0.73284 0.72764 0.94409 0.73056 0.88209 0.07415 -0.07267 0.28223 1.17438 0.81391 0.76947 0.31073 0.79973 0.92764 0.82119 0.02449 -0.04918 0.17866 0.51039 0.26674 0.51042 0.27438 0.51259 0.26132 0.51259 0.26132 0.51042 0.27438 0.51039 0.26674 0.51063 0.25976 0.51146 0.27136 0.51146 0.27136 0.50588 0.19773 0.51192 0.20621 0.47162 0.16290 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 Cl O O O N C C C C C C C C C C H H H H H H H H H H H H -0.048921 -0.346290 -0.218417 -0.166069 0.016707 0.113375 0.621258 -0.692144 -0.692148 -0.741426 -0.583645 -0.409680 0.271589 -0.289229 0.228987 0.222875 0.215197 0.226087 0.226090 0.215197 0.222876 0.229614 0.217184 0.217184 0.296394 0.281874 0.365479 0.00000 -2.08193212e+00 -1.31869843e+00 1.30344721e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2917 -3.3518 0.0033 6.2640 -100.7219 -99.3796 -95.5911 -11.8888 0.0118 0.0031 -2.1577 -0.8154 2.9731 -11.8888 0.0118 0.0031 -45.7584 37.4470 -0.0324 -0.2800 -11.3658 0.0379 10.6493 25.5577 0.0171 0.0128 -3041.6934 -2066.4856 -273.5510 -27.6868 0.2972 10.1467 0.7159 0.1024 0.6879 -805.2947 -533.3651 -385.2289 0.2390 0.1295 47.1416 0 -1127.7334137 4.102E-9 7.378E-5 -1.6042005,-0.6062472,2.2104476,-8.8390588,0.008764,0.0023145 C01 [X(C10H12Cl1N1O3)] -2.0819321 -1.3186984 0.0013034 @ 0.000012783 -0.000049740 -0.000000080 -0.000097125 -0.000036248 -0.000000889 -0.000040939 -0.000155880 -0.000022592 -0.000015872 -0.000120022 -0.000022399 0.000044985 0.000269353 0.000065462 -0.000091853 0.000006376 -0.000001580 0.000175609 0.000075813 0.000002001 -0.000011410 -0.000059750 0.000060389 -0.000011793 -0.000058442 -0.000058094 -0.000038272 0.000052566 -0.000000345 -0.000168067 0.000015271 -0.000002891 -0.000259464 -0.000050287 0.000000003 0.000259666 0.000117962 -0.000017683 0.000114576 -0.000088500 0.000001448 0.000103123 0.000009807 -0.000001187 0.000011374 -0.000020534 -0.000037221 -0.000042200 0.000015540 -0.000005555 0.000040572 0.000038679 0.000009239 0.000040217 0.000038366 -0.000009215 -0.000042011 0.000014837 0.000005731 0.000011326 -0.000020746 0.000036877 -0.000027514 0.000023211 0.000000032 -0.000004826 -0.000030029 -0.000023545 -0.000004620 -0.000030179 0.000023331 -0.000054631 -0.000026338 -0.000000669 0.000052145 -0.000000962 -0.000000393 0.000044219 0.000069878 -0.000000173 217.5648999999999 AuxInfo=1/0/N:8,9,10,12,11,7,14,13,15,6,1,5,2,3,4/E:(1,2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:27ClOO1O1NCC3CCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s6;s7;s7;s5s11;s1s12;s2s13s14;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000026749 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H12ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.5648999999999 0 1 AuxInfo=1/0/N:8,9,10,12,11,7,14,13,15,6,1,5,2,3,4/E:(1,2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:27ClOO1O1NCC3CCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s6;s7;s7;s5s11;s1s12;s2s13s14;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13136.inp" -scrdir="/scratch/" chk=000026749-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 000026749 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000487 0.000111 0.015004 0.003809 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.026420e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1099.9963276438 182 420 182 60 60 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 27 27 27 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 0 217.5648999999999 AuxInfo=1/0/N:8,9,10,12,11,7,14,13,15,6,1,5,2,3,4/E:(1,2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:27ClOO1O1NCC3CCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s6;s7;s7;s5s11;s1s12;s2s13s14;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.022041 0.000000 6.447851 4.250799 0.000000 5.500129 2.647263 2.275827 0.000000 5.332983 2.959732 1.297692 1.285578 0.000000 5.397247 5.829400 5.034945 6.199859 5.023623 0.000000 4.131073 4.284487 4.121937 4.860875 3.792786 1.545217 0.000000 6.351945 6.498861 5.093583 6.520278 5.306889 1.558727 2.529881 0.000000 6.351985 6.498937 5.093323 6.520434 5.306977 1.558718 2.529899 2.543439 0.000000 5.408348 6.592917 6.500825 7.428153 6.337800 1.549419 2.567290 2.522270 2.522243 0.000000 4.603485 3.745132 2.711330 3.638792 2.466602 2.564487 1.412228 3.083199 3.083217 3.887516 0.000000 2.801214 3.749798 4.976172 5.102727 4.300180 2.601075 1.419685 3.651791 3.651830 2.902782 2.417642 0.000000 4.093754 2.460074 2.375773 2.395423 1.485778 3.880903 2.473558 4.399939 4.400000 5.039082 1.411985 2.817051 0.000000 1.836434 2.454490 4.781305 4.291311 3.802903 3.876783 2.441554 4.789556 4.789616 4.300694 2.767060 1.398617 2.407874 0.000000 2.781618 1.380553 3.692989 2.880894 2.551575 4.448849 2.903992 5.163668 5.163745 5.254017 2.472938 2.489198 1.427987 1.421209 0.000000 6.075182 6.394443 5.459586 6.636680 5.517348 2.210819 2.796945 1.105326 3.517261 2.781846 3.421231 3.608178 4.545944 4.663655 5.120557 0.000000 7.295675 7.583791 5.986564 7.554485 6.316120 2.197368 3.495010 1.105664 2.775038 2.747221 4.101958 4.572049 5.458574 5.795998 6.236321 1.791295 0.000000 6.714740 6.349529 4.282462 5.940768 4.700629 2.220659 2.790146 1.104376 2.810761 3.504102 2.798511 4.081961 4.069018 5.012856 5.078158 1.786618 1.784893 0.000000 6.714797 6.349627 4.282159 5.940961 4.700750 2.220681 2.790190 2.810797 1.104379 3.504100 2.798558 4.082019 4.069108 5.012935 5.078259 3.834898 3.142661 2.626691 0.000000 7.295713 7.583855 5.986335 7.554615 6.316189 2.197355 3.495019 2.775020 1.105666 2.747196 4.101966 4.572080 5.458619 5.796048 6.236383 3.791300 2.547060 3.142614 1.784886 0.000000 6.075275 6.394601 5.459191 6.636971 5.517520 2.210817 2.796994 3.517266 1.105326 2.781803 3.421284 3.608267 4.546072 4.663784 5.120717 4.383591 3.791313 3.834869 1.786612 1.791294 0.000000 6.496745 7.659745 7.204588 8.338060 7.190189 2.180874 3.515088 2.740259 2.740237 1.104452 4.723958 4.000458 5.975214 5.399071 6.306064 3.111128 2.500557 3.756803 3.756801 2.500531 3.111084 0.000000 5.083285 6.521543 6.839815 7.576012 6.560641 2.213694 2.854827 2.780478 3.507371 1.105925 4.198481 2.856545 5.206398 4.177161 5.242568 2.582161 3.100991 3.812934 4.388486 3.767394 3.813783 1.781666 0.000000 5.083339 6.521585 6.839638 7.576077 6.560658 2.213670 2.854821 3.507378 2.780409 1.105922 4.198461 2.856586 5.206408 4.177211 5.242608 3.813814 3.767404 4.388454 3.812876 3.100937 2.582067 1.781667 1.797099 0.000000 5.695034 4.591891 2.270813 3.867470 2.585080 2.789570 2.191376 2.958523 2.958497 4.298314 1.093113 3.427524 2.133631 3.858858 3.432887 3.505147 3.856867 2.333783 2.333777 3.856838 3.505130 4.942968 4.732826 4.732776 0.000000 2.902099 4.606660 6.045619 6.171610 5.392424 2.835851 2.191001 3.944793 3.944813 2.515506 3.421835 1.092326 3.908771 2.152483 3.459290 3.817029 4.701288 4.612914 4.612951 4.701307 3.817079 3.596006 2.290811 2.290867 4.357326 0.000000 2.385686 0.998483 5.227462 3.622483 3.943941 6.230658 4.704059 6.986983 6.987037 6.783762 4.426480 3.881065 3.277437 2.485040 1.953569 6.802897 8.056681 6.971590 6.971664 8.056729 6.803019 7.879446 6.618778 6.618815 5.367910 4.552963 0.000000 C10H12ClNO3 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 0 217.5648999999999 AuxInfo=1/0/N:8,9,10,12,11,7,14,13,15,6,1,5,2,3,4/E:(1,2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:27ClOO1O1NCC3CCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s6;s7;s7;s5s11;s1s12;s2s13s14;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5874225 0.4251050 0.2611205 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= 7021 NPrTT= 35330 LenC2= 6375 LenP2D= 21229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.08D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1127.26164593782 -1127.15264646019 0.108999477634 -1127.64752414369 -0.494877683503 -1127.55358637176 0.093937771931 -1127.58985589803 -0.036269526277 -1127.72871043091 -0.138854532879 -1127.73242198875 -0.003711557838 -1127.73333330290 -0.000911314147 -1127.73339443627 -0.000061133366 -1127.73339691523 -0.000002478963 -1127.73340330114 -0.000006385907 -1127.73340276323 0.000000537908 -1127.73340343574 -0.000000672516 -1127.73340335992 0.000000075820 -1127.73340372555 -0.000000365627 -1127.73340377713 -0.000000051583 -1127.73340377763 -0.000000000498 -1127.73340377765 -0.000000000021 -1127.73340377766 -0.000000000005 -1127.73340377764 0.000000000015 -1127.73340378 20 1.123340216837e+03 -4.851510315117e+03 1.500440366858e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741773. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.71D-15 1.19D-09 XBig12= 4.41D+02 1.31D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.71D-15 1.19D-09 XBig12= 7.62D+02 8.97D+00. 81 vectors produced by pass 2 Test12= 8.71D-15 1.19D-09 XBig12= 1.54D+00 1.45D-01. 81 vectors produced by pass 3 Test12= 8.71D-15 1.19D-09 XBig12= 1.94D-03 5.38D-03. 54 vectors produced by pass 4 Test12= 8.71D-15 1.19D-09 XBig12= 2.95D-07 5.07D-05. 14 vectors produced by pass 5 Test12= 8.71D-15 1.19D-09 XBig12= 3.67D-11 9.34D-07. 2 vectors produced by pass 6 Test12= 8.71D-15 1.19D-09 XBig12= 7.68D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 7.12D-15 Solved reduced A of dimension 394 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.701 5.292 168.801 0.004 0.002 76.598 376.758 37.907 358.930 0.029 0.019 116.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1416.900S 2017-04-30T10:58:30.000+02:00 -100.74325 -18.82651 -18.79677 -18.79400 -14.21053 -10.02160 -9.99776 -9.98721 -9.94927 -9.94621 -9.94257 -9.93974 -9.90198 -9.89850 -9.89849 -9.22204 -7.04755 -7.03449 -7.03358 -1.10675 -1.01408 -0.94936 -0.84275 -0.80744 -0.77082 -0.73304 -0.69612 -0.65879 -0.63103 -0.63094 -0.59637 -0.56309 -0.53386 -0.50968 -0.47939 -0.46964 -0.46786 -0.45422 -0.43086 -0.42390 -0.41122 -0.40392 -0.39985 -0.38643 -0.36982 -0.36241 -0.35194 -0.34029 -0.33545 -0.33398 -0.31935 -0.31871 -0.30890 -0.30143 -0.29935 -0.26457 -0.25941 -0.25220 -0.23000 -0.22868 -0.13518 -0.06650 -0.05912 -0.05336 0.02634 0.05690 0.06812 0.07189 0.08793 0.10409 0.10702 0.11841 0.11937 0.12917 0.13526 0.14714 0.14771 0.15459 0.16048 0.16050 0.18193 0.19167 0.19606 0.21421 0.22058 0.22069 0.22322 0.24639 0.24836 0.26796 0.26977 0.27584 0.28932 0.29322 0.30333 0.30701 0.32315 0.33870 0.34035 0.35834 0.36504 0.37054 0.37604 0.38265 0.38304 0.38899 0.41512 0.42275 0.42738 0.44395 0.44520 0.46811 0.48086 0.49828 0.52016 0.52554 0.53328 0.54775 0.57697 0.58066 0.59838 0.61410 0.64059 0.64379 0.64998 0.67101 0.69048 0.70960 0.73023 0.73167 0.74904 0.75049 0.77576 0.82229 0.83849 0.86562 0.87189 0.92419 0.93867 0.94672 0.97807 0.99163 1.01657 1.05056 1.07469 1.08037 1.09943 1.10111 1.11267 1.12786 1.13328 1.14176 1.16007 1.18464 1.24547 1.24970 1.28383 1.36868 1.39246 1.46223 1.57369 1.71311 1.77034 5.83929 5.87618 5.89190 8.80028 22.25399 22.52211 22.54628 22.57898 22.61252 22.61617 22.64521 22.68827 22.69021 22.76326 31.34318 41.45607 41.49235 41.56420 217.70519 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 Cl O O O N C C C C C C C C C C H H H H H H H H H H H H -0.048862 -0.346246 -0.218433 -0.166095 0.016772 0.113488 0.621192 -0.692084 -0.692089 -0.741655 -0.583459 -0.409710 0.271423 -0.289250 0.228907 0.222851 0.215164 0.226084 0.226088 0.215163 0.222851 0.229680 0.217248 0.217248 0.296334 0.281918 0.365473 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 Cl O O O N C C C C C C C C C C -0.048862 0.019227 -0.218433 -0.166095 0.016772 0.113488 0.621192 -0.027985 -0.027987 -0.077480 -0.287124 -0.127792 0.271423 -0.289250 0.228907 0.00000 -1.75758941e+00 1.72785999e+00 1.17305145e-04 1.80701492e+02 5.29198660e+00 1.68800751e+02 3.58964198e-03 2.35305970e-03 7.65981373e+01 -17.6270 -14.1363 -0.0007 0.0010 0.0018 3.8467 7.2742 25.1241 84.3674 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.6118 21.9348 84.3645 96.3858 133.9046 179.2793 198.8290 205.5256 255.2102 256.1370 264.2930 302.4884 309.5071 313.9065 340.1563 352.4195 374.0654 390.6100 428.7910 462.9638 479.9877 507.2494 507.4259 605.7772 616.5542 685.0027 689.9746 709.9776 725.5866 798.6077 816.7583 897.4041 900.1809 922.8409 935.7455 942.1258 953.7984 1021.5798 1026.9644 1068.5911 1138.4463 1146.4134 1189.9208 1205.8863 1217.2374 1245.9499 1263.8376 1296.6742 1356.5075 1379.6026 1381.5384 1387.3093 1407.3998 1410.2730 1460.5573 1465.6266 1465.8824 1478.1196 1482.6262 1490.2266 1498.1683 1566.3649 1615.3506 2974.7065 2977.1619 2981.3547 3069.2816 3074.2081 3075.3247 3080.1268 3082.5587 3084.1151 3174.3713 3180.9338 3436.5533 14.5390 3.0371 8.1785 4.5595 4.8307 12.2405 3.0183 1.2964 3.0894 1.1539 2.9086 3.3765 1.0641 5.6734 11.1235 2.6287 3.4902 9.1348 3.4851 4.4933 4.2502 2.7990 1.1553 5.0187 5.3845 4.2735 9.2493 7.5952 7.3307 8.1232 3.5933 1.5321 4.1301 1.6920 1.6626 1.2344 1.3519 1.3936 1.3828 2.9346 2.4911 1.6853 10.0748 2.9890 2.9649 1.8402 2.5557 2.2572 5.3537 1.1815 1.2866 4.4271 3.2524 1.3641 1.0497 1.0479 1.2058 1.9392 1.2124 1.0494 1.1071 5.9794 8.2350 1.0356 1.0348 1.0360 1.1007 1.1004 1.0997 1.1000 1.0991 1.0988 1.0903 1.0918 1.0643 0.0027 0.0009 0.0343 0.0250 0.0510 0.2318 0.0703 0.0323 0.1186 0.0446 0.1197 0.1820 0.0601 0.3294 0.7583 0.1924 0.2877 0.8212 0.3775 0.5674 0.5769 0.4243 0.1753 1.0851 1.2060 1.1815 2.5943 2.2557 2.2739 3.0524 1.4123 0.7270 1.9718 0.8490 0.8577 0.6455 0.7246 0.8569 0.8593 1.9743 1.9022 1.3050 8.4048 2.5609 2.5883 1.6831 2.4051 2.2360 5.8042 1.3249 1.4469 5.0201 3.7957 1.5985 1.3193 1.3263 1.5266 2.4963 1.5702 1.3731 1.4641 8.6436 12.6605 5.3994 5.4038 5.4256 6.1095 6.1273 6.1280 6.1486 6.1535 6.1580 6.4729 6.5089 7.4055 0.0255 0.1623 0.7761 0.1818 0.8497 2.2564 0.0044 0.0514 0.1211 0.0136 0.1534 0.2154 0.0047 4.3259 1.1582 0.0144 2.1685 5.6189 0.6676 0.7581 2.6630 2.6210 135.2030 10.3718 9.7546 3.3510 25.2278 59.5750 6.0567 4.3319 44.3800 14.5835 12.5151 3.5119 1.4523 1.1370 8.6597 1.6380 0.1995 46.1442 10.0094 69.0348 291.1241 5.4607 25.6234 49.5971 112.3434 24.5257 15.1145 19.0066 33.1242 147.0747 4.1142 3.1837 0.0143 0.9643 21.8331 102.3686 29.1441 13.5263 53.8915 10.8038 4.1818 26.8318 30.5909 19.0898 13.7083 12.9730 4.8291 25.3800 66.4373 80.2892 4.1878 0.3510 80.0341 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 0.12 0.00 0.00 0.61 0.00 0.00 -0.69 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.03 -0.02 0.03 -0.04 0.02 -0.03 -0.04 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 -0.04 0.05 -0.05 -0.02 0.02 -0.06 -0.02 0.03 -0.01 0.02 -0.03 -0.01 0.02 -0.02 -0.06 0.04 -0.05 -0.05 0.00 0.00 -0.11 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