Gaussian 09 GINC-KIMIK2026 CBGUSER 000292910 EM64L-G09RevD.01 24-Apr-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 243.6235999999999 0 1 AuxInfo=1/0/N:13,7,8,5,6,10,14,15,16,17,12,4,3,9,18,11,1,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31ClO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;;s3;s2s9;s10s11;s4;s9;s9;s14;s15;s1s16s17;s5;s6;s7;s8;s10;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12762.inp" -scrdir="/scratch/" chk=000292910.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 000292910 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 17 18 11 5 6 10 7 8 13 7 19 8 20 21 22 11 14 15 12 23 12 24 25 26 27 16 28 17 29 18 30 18 31 1.7261 1.2162 1.4057 1.4085 1.4663 1.4041 1.4057 1.4929 1.3949 1.09 1.3932 1.0907 1.0885 1.0887 1.5002 1.4017 1.4038 1.3436 1.1019 1.4811 1.0884 1.0986 1.101 1.0985 1.3974 1.0911 1.3969 1.0938 1.3972 1.0895 1.3968 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 11 11 14 3 3 12 2 2 9 10 10 11 4 4 4 25 25 26 9 9 16 9 9 17 14 14 18 15 15 18 1 1 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 10 10 8 13 13 7 19 19 8 20 20 5 21 21 6 22 22 14 15 15 12 23 23 9 12 12 11 24 24 25 26 27 26 27 27 16 28 28 17 29 29 18 30 30 18 31 31 16 17 17 118.9082 122.0466 119.0444 119.2977 120.3822 120.3167 120.5677 119.8934 119.5377 120.5669 119.8536 119.5784 120.341 119.9511 119.7079 120.3165 119.9206 119.7629 121.3776 118.4197 120.1847 125.0747 115.4474 119.4765 120.6655 122.6596 116.6664 120.7413 122.6568 116.5772 112.4482 110.6444 112.4463 107.0426 106.8769 107.0608 120.1626 120.2665 119.5675 120.2529 119.4753 120.2703 118.6196 120.7313 120.649 118.5108 120.7412 120.7468 118.8382 118.9025 122.2592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 6 6 10 10 5 5 10 10 5 5 6 6 8 8 13 13 7 7 13 13 7 7 7 8 8 8 3 3 19 19 3 3 20 20 14 14 15 15 11 11 15 15 11 11 14 14 3 3 23 23 2 2 9 9 9 9 28 28 9 9 29 29 14 14 30 30 15 15 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 13 13 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 19 7 19 8 20 8 20 12 23 12 23 5 21 5 21 6 22 6 22 25 26 27 25 26 27 4 21 4 21 4 22 4 22 2 12 2 12 16 28 16 28 17 29 17 29 11 24 11 24 10 24 10 24 18 30 18 30 18 31 18 31 1 17 1 17 1 16 1 16 -0.16 179.4327 -179.8472 -0.2546 0.4928 -179.8973 -179.8104 -0.2005 -21.4757 158.9607 158.8374 -20.7262 0.1513 -179.9239 -179.1785 0.7463 0.1805 -179.873 179.5108 -0.5428 -150.9121 89.449 -30.2117 29.765 -89.8739 150.4654 -0.1598 179.9152 -179.7539 0.3211 -0.5063 179.5472 179.8828 -0.0638 -142.752 38.2797 35.705 -143.2633 179.1617 -0.1604 0.7316 -178.5905 -179.6693 -0.1126 -1.1933 178.3634 -179.3552 -1.2217 0.1922 178.3257 13.2933 -164.9496 -167.7608 13.9963 0.135 -179.7675 179.4618 -0.4406 0.767 -179.6215 -178.7862 0.8253 179.5827 -0.5649 -0.5147 179.3377 179.9662 0.1138 0.3546 -179.4977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 7891 LenP2D= 25497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.22D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00411 0.00686 0.00977 0.01546 0.01745 0.01771 0.01969 0.01998 0.02048 0.02051 0.02056 0.02070 0.02085 0.02091 0.02103 0.02113 0.02117 0.02123 0.02130 0.02130 0.02139 0.02222 0.02265 0.02844 0.04591 0.07145 0.07286 0.15317 0.15408 0.15994 0.15999 0.16000 0.16000 0.16000 0.16002 0.16006 0.16018 0.16034 0.16079 0.16409 0.19972 0.22006 0.22016 0.22193 0.22609 0.23015 0.23578 0.24229 0.24779 0.24971 0.25005 0.25042 0.25837 0.27502 0.30785 0.33241 0.33502 0.33605 0.33752 0.33869 0.33941 0.34390 0.34737 0.34821 0.34838 0.34859 0.34899 0.34957 0.34983 0.35900 0.36062 0.38028 0.41217 0.41506 0.41703 0.42494 0.44649 0.44837 0.45512 0.45699 0.46215 0.46426 0.46923 0.49558 0.56922 0.87434 RFO step: Lambda=-6.30536241D-08. 1 2 3 0.00193583 0.00000267 0.00000000 0.00000244 0.00000053 0.00000053 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.44103 2.41516 2.69621 2.69312 2.76731 2.68953 2.68160 2.86625 2.65566 2.07046 2.66136 2.07283 2.07267 2.07192 2.85052 2.68607 2.68762 2.59351 2.07986 2.80173 2.06782 2.08578 2.09338 2.08688 2.66736 2.06695 2.65912 2.06878 2.66124 2.06675 2.66550 2.06659 2.05381 2.15721 2.07216 2.05831 2.10949 2.11523 2.10972 2.09326 2.08020 2.11614 2.07608 2.09096 2.11741 2.07874 2.08704 2.11097 2.08401 2.08820 2.16505 2.04914 2.06899 2.23091 2.03563 2.01664 2.08185 2.11505 2.08628 2.10124 2.10537 2.07658 1.94806 1.93481 1.94739 1.87226 1.88794 1.86984 2.11110 2.11316 2.05892 2.11717 2.05549 2.11053 2.07260 2.10929 2.10130 2.06889 2.11230 2.10199 2.07705 2.07851 2.12762 -0.00151 3.13472 -3.13962 -0.00338 0.00166 -3.13603 3.13994 0.00225 -0.00973 3.13268 3.13538 -0.00539 0.00655 -3.13380 -3.11648 0.02635 -0.00638 3.13411 3.11659 -0.02610 -2.70568 1.49148 -0.59105 0.45508 -1.63094 2.56971 -0.00266 3.13768 -3.13893 0.00141 0.00236 -3.13813 3.14002 -0.00047 3.11518 -0.02725 -0.02311 3.11765 -3.13829 -0.00052 -0.00004 3.13773 3.13931 -0.00163 0.00084 -3.14011 3.14021 0.00093 -0.00220 -3.14147 -0.01153 3.12778 3.13091 -0.01296 -0.00093 3.13975 -3.13881 0.00187 -0.00064 3.14101 3.14029 -0.00126 -3.14158 0.00115 0.00092 -3.13953 -3.14083 -0.00038 0.00071 3.14117 0.00004 -0.00006 0.00001 -0.00001 0.00002 0.00001 0.00000 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-0.00016 -0.00023 -0.00023 -0.00030 0.00006 0.00012 0.00013 0.00019 -0.00240 -0.00247 -0.00246 -0.00248 -0.00255 -0.00253 0.00011 0.00018 -0.00020 -0.00013 0.00008 0.00002 0.00005 -0.00001 -0.00153 -0.00166 -0.00144 -0.00157 0.00009 -0.00021 -0.00001 -0.00031 0.00001 0.00002 0.00010 0.00011 -0.00006 0.00029 0.00008 0.00043 0.00005 -0.00029 0.00018 -0.00016 -0.00011 0.00000 0.00018 0.00029 -0.00007 -0.00004 -0.00008 -0.00005 0.00005 0.00014 -0.00005 0.00004 0.00004 -0.00005 0.00001 -0.00008 0.00006 -0.00004 0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00003 0.00004 -0.00004 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00007 -0.00002 -0.00005 0.00006 -0.00005 -0.00002 -0.00011 0.00012 -0.00002 -0.00003 -0.00003 -0.00003 0.00009 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00009 -0.00010 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00019 0.00005 0.00000 -0.00015 -0.00021 -0.00006 -0.00002 0.00012 0.00027 0.00029 0.00007 0.00009 0.00001 0.00005 0.00001 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00269 -0.00277 -0.00272 -0.00270 -0.00278 -0.00272 -0.00010 -0.00014 0.00004 0.00001 0.00013 0.00012 -0.00002 -0.00002 -0.00003 -0.00003 -0.00006 -0.00006 -0.00002 0.00003 0.00001 0.00006 -0.00004 0.00007 -0.00006 0.00004 -0.00005 0.00004 -0.00007 0.00002 -0.00019 -0.00028 -0.00019 -0.00028 0.00009 -0.00002 0.00004 -0.00006 0.00002 0.00009 -0.00009 -0.00002 0.00000 -0.00013 0.00011 -0.00003 -0.00006 0.00008 -0.00013 0.00001 0.00044 0.00001 0.00004 -0.00006 0.00004 0.00004 -0.00005 0.00001 -0.00005 -0.00001 0.00005 -0.00001 0.00002 0.00000 -0.00007 0.00005 -0.00012 -0.00002 0.00000 0.00002 0.00004 -0.00002 -0.00001 0.00004 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-0.00005 0.00005 -0.00017 -0.00007 0.00006 0.00001 0.00006 0.00001 -0.00002 0.00003 -0.00012 -0.00007 3.44148 2.41518 2.69625 2.69306 2.76735 2.68957 2.68155 2.86626 2.65562 2.07045 2.66141 2.07283 2.07269 2.07192 2.85045 2.68611 2.68750 2.59349 2.07986 2.80175 2.06787 2.08576 2.09337 2.08692 2.66733 2.06697 2.65920 2.06876 2.66122 2.06674 2.66544 2.06659 2.05384 2.15714 2.07220 2.05829 2.10939 2.11535 2.10970 2.09322 2.08026 2.11611 2.07612 2.09095 2.11742 2.07873 2.08704 2.11099 2.08400 2.08820 2.16464 2.04939 2.06915 2.23087 2.03567 2.01664 2.08191 2.11515 2.08612 2.10123 2.10565 2.07630 1.94803 1.93489 1.94726 1.87234 1.88796 1.86981 2.11106 2.11286 2.05926 2.11705 2.05575 2.11039 2.07247 2.10939 2.10132 2.06884 2.11236 2.10198 2.07696 2.07843 2.12780 -0.00128 3.13511 -3.13961 -0.00322 0.00132 -3.13619 3.13982 0.00230 -0.00760 3.13469 3.13729 -0.00361 0.00640 -3.13398 -3.11671 0.02610 -0.00634 3.13422 3.11670 -0.02592 -2.71078 1.48624 -0.59623 0.44991 -1.63626 2.56446 -0.00265 3.13773 -3.13909 0.00129 0.00257 -3.13799 3.14005 -0.00050 3.11362 -0.02894 -0.02460 3.11603 -3.13822 -0.00070 -0.00003 3.13748 3.13928 -0.00154 0.00087 -3.13995 3.14009 0.00126 -0.00219 -3.14102 -0.01167 3.12721 3.13090 -0.01340 -0.00095 3.13973 -3.13859 0.00209 -0.00069 3.14106 3.14012 -0.00133 -3.14152 0.00116 0.00098 -3.13953 -3.14085 -0.00035 0.00059 3.14110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000011 0.009167 0.001936 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.290536e-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 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 17 18 11 5 6 10 7 8 13 7 19 8 20 21 22 11 14 15 12 23 12 24 25 26 27 16 28 17 29 18 30 18 31 1.8209 1.278 1.4268 1.4251 1.4644 1.4232 1.419 1.5168 1.4053 1.0956 1.4083 1.0969 1.0968 1.0964 1.5084 1.4214 1.4222 1.3724 1.1006 1.4826 1.0942 1.1037 1.1078 1.1043 1.4115 1.0938 1.4071 1.0948 1.4083 1.0937 1.4105 1.0936 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 6 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 11 11 14 3 3 12 2 2 9 10 10 11 4 4 4 25 25 26 9 9 16 9 9 17 14 14 18 15 15 18 1 1 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 10 10 8 13 13 7 19 19 8 20 20 5 21 21 6 22 22 14 15 15 12 23 23 9 12 12 11 24 24 25 26 27 26 27 27 16 28 28 17 29 29 18 30 30 18 31 31 16 17 17 117.6748 123.599 118.7259 117.9323 120.8651 121.1939 120.8779 119.9348 119.1867 121.2456 118.9506 119.8033 121.3186 119.103 119.5784 120.9498 119.4052 119.6451 124.0483 117.4072 118.5442 127.822 116.6331 115.5449 119.2814 121.1835 119.5351 120.3919 120.6286 118.9793 111.6155 110.8562 111.577 107.2725 108.1711 107.1341 120.9574 121.0751 117.9672 121.3049 117.7707 120.9244 118.751 120.8533 120.3957 118.5387 121.0261 120.4352 119.0061 119.0901 121.9038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 6 6 10 10 5 5 10 10 5 5 6 6 8 8 13 13 7 7 13 13 7 7 7 8 8 8 3 3 19 19 3 3 20 20 14 14 15 15 11 11 15 15 11 11 14 14 3 3 23 23 2 2 9 9 9 9 28 28 9 9 29 29 14 14 30 30 15 15 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 13 13 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 19 7 19 8 20 8 20 12 23 12 23 5 21 5 21 6 22 6 22 25 26 27 25 26 27 4 21 4 21 4 22 4 22 2 12 2 12 16 28 16 28 17 29 17 29 11 24 11 24 10 24 10 24 18 30 18 30 18 31 18 31 1 17 1 17 1 16 1 -0.0867 179.6063 -179.8869 -0.1939 0.0953 -179.6812 179.9055 0.129 -0.5578 179.4892 179.644 -0.309 0.3752 -179.5536 -178.5614 1.5098 -0.3655 179.5716 178.5674 -1.4955 -155.024 85.4557 -33.8646 26.0743 -93.446 147.2338 -0.1524 179.7761 -179.8476 0.0808 0.1353 -179.8016 179.9099 -0.027 178.4866 -1.561 -1.3239 178.6284 -179.8107 -0.0297 -0.0021 179.7788 179.8692 -0.0935 0.0479 -179.9149 179.9207 0.0534 -0.1258 -179.9931 -0.6606 179.2088 179.388 -0.7426 -0.0533 179.8944 -179.8408 0.1069 -0.0365 179.9665 179.9251 -0.072 -179.9993 0.0659 0.0527 -179.8821 -179.9563 -0.0215 0.0408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.6235999999999 AuxInfo=1/0/N:13,7,8,5,6,10,14,15,16,17,12,4,3,9,18,11,1,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31ClO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;;s3;s2s9;s10s11;s4;s9;s9;s14;s15;s1s16s17;s5;s6;s7;s8;s10;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.680585 0.000000 9.176741 4.300383 0.000000 11.487805 7.114170 2.819097 0.000000 9.075475 5.217260 1.405682 2.428217 0.000000 10.500239 5.098079 1.408485 2.427804 2.423624 0.000000 10.295565 6.566684 2.432325 1.404121 1.394942 2.796145 0.000000 11.569718 6.470743 2.433285 1.405676 2.796721 1.393249 2.424700 0.000000 4.496995 2.364520 5.024041 7.668925 5.357725 6.225070 6.732283 7.439615 0.000000 8.130850 2.838376 1.466306 4.285068 2.512635 2.477742 3.787222 3.763064 3.772144 0.000000 5.996801 1.216185 3.844238 6.618378 4.485341 4.909032 5.872658 6.200732 1.500234 2.456244 0.000000 6.814537 2.369954 2.493902 5.190123 3.015989 3.713490 4.399486 4.902539 2.537439 1.343598 1.481052 0.000000 12.792953 8.605110 4.311893 1.492856 3.796019 3.794879 2.514060 2.514572 9.110902 5.777812 8.099203 6.658229 0.000000 3.988051 3.555867 5.288030 7.698269 5.281598 6.622181 6.586817 7.702850 1.401726 4.269057 2.530892 3.012780 9.070621 0.000000 3.987093 2.880549 6.210342 8.881749 6.628736 7.321256 7.993686 8.574566 1.403819 4.903566 2.495208 3.731111 10.326140 2.431931 0.000000 2.694027 4.734776 6.626340 8.922142 6.494641 7.980958 7.735986 9.019304 2.426077 5.654486 3.810240 4.374569 10.244023 1.397375 2.809718 0.000000 2.694634 4.249847 7.385956 9.964496 7.634527 8.571656 8.968379 9.776487 2.428538 6.149672 3.787105 4.898888 11.374113 2.812468 1.396851 2.446766 0.000000 1.726055 4.985306 7.537762 9.957516 7.551096 8.834643 8.830142 9.948654 2.770957 6.436280 4.270786 5.129773 11.312716 2.403146 2.401057 1.397177 1.396847 0.000000 8.161150 5.081007 2.165936 3.412354 1.089996 3.414558 2.152472 3.886693 4.756005 2.743184 4.155593 2.747922 4.665221 4.463374 6.060594 5.585514 6.933627 6.706113 0.000000 10.782803 4.858104 2.168601 3.413217 3.414505 1.090685 3.886819 2.151958 6.363684 2.684393 4.933530 3.987413 4.665235 6.953159 7.341935 8.338012 8.665634 9.078448 4.320060 0.000000 10.416162 7.347245 3.415530 2.163913 2.153061 3.884640 1.088502 3.413224 7.215606 4.663225 6.536422 5.071870 2.724535 6.883468 8.490408 7.906685 9.344037 9.061234 2.471751 4.975317 0.000000 12.573636 7.195060 3.417378 2.165140 3.885401 2.152281 3.412944 1.088687 8.361709 4.629135 7.055893 5.836064 2.724244 8.705236 9.445961 10.040010 10.690284 10.931763 4.975378 2.472067 4.315630 0.000000 8.603725 2.546281 2.180047 4.846935 3.440209 2.664118 4.595219 4.046192 4.128695 1.101864 2.661403 2.115734 6.313812 4.827289 5.114277 6.215814 6.442818 6.882797 3.787441 2.427966 5.548053 4.727357 0.000000 6.461378 3.287556 2.788084 5.129128 2.796200 4.132272 4.122816 5.122315 2.681217 2.137335 2.195600 1.088434 6.521825 2.765708 3.897172 4.002267 4.855722 4.870672 2.215954 4.624744 4.601100 6.133554 3.103780 0.000000 13.631921 9.072138 4.842223 2.165178 4.560711 4.061523 3.394879 2.690488 9.794720 6.278009 8.685490 7.294644 1.098586 9.822012 11.006767 11.045506 12.114699 12.107679 5.503085 4.757821 3.720492 2.491755 6.652661 7.289142 0.000000 13.077138 9.017789 4.804919 2.144725 4.284351 4.286977 3.036290 3.039682 9.473384 6.243857 8.493197 7.049669 1.101012 9.479083 10.618741 10.617025 11.647912 11.623437 5.110578 5.114628 3.148017 3.151617 6.822902 6.841029 1.768649 0.000000 12.867802 9.122851 4.842435 2.165108 4.065511 4.558321 2.692534 3.394292 9.415839 6.289111 8.518733 7.058262 1.098525 9.212717 10.685160 10.313383 11.652160 11.460032 4.760939 5.501545 2.495646 3.718473 6.907476 6.813525 1.764758 1.768807 0.000000 4.849702 3.844633 4.684169 6.932974 4.518440 6.054515 5.774448 7.041752 2.167287 3.859634 2.753689 2.750597 8.267896 1.091120 3.421894 2.155905 3.903528 3.393941 3.648226 6.500103 6.019569 8.072156 4.526839 2.401591 9.016729 8.743976 8.335502 0.000000 4.859318 2.638788 6.374038 9.095699 6.984820 7.333446 8.344653 8.635950 2.162907 5.010292 2.681285 4.009992 10.554956 3.418622 1.093796 3.903287 2.165160 3.399348 6.562801 7.205116 8.943589 9.423333 5.040435 4.369377 11.175501 10.813860 11.014808 4.319518 0.000000 2.843830 5.674074 7.099959 9.186985 6.778032 8.489474 7.922142 9.427936 3.418085 6.279567 4.695213 5.051300 10.433041 2.166979 3.899176 1.089545 3.430500 2.165933 5.785576 8.945943 7.956178 10.479400 6.917502 4.550183 11.265608 10.829996 10.387757 2.492599 4.992718 0.000000 2.846844 4.948389 8.318957 10.916566 8.625093 9.451467 9.956240 10.677737 3.420817 7.053424 4.661253 5.839419 12.328816 3.902324 2.166908 3.431566 1.089902 2.166965 7.955582 9.479044 10.349285 11.559135 7.274457 5.835659 13.063370 12.562710 12.643448 4.993367 2.505375 4.325912 0.000000 1.0976766 0.1155382 0.1058148 -9.92413 -9.92375 -9.92284 -9.92241 -9.92222 -9.91982 -9.91947 -9.91440 -9.91371 -9.91149 -9.91041 -9.90588 -9.89749 -9.19294 -7.01817 -7.00496 -7.00421 -0.97337 -0.83740 -0.80160 -0.78256 -0.74605 -0.70680 -0.69987 -0.69099 -0.68473 -0.63783 -0.58891 -0.57342 -0.56636 -0.55127 -0.52729 -0.49778 -0.47236 -0.45766 -0.44124 -0.43120 -0.42270 -0.41584 -0.40572 -0.39740 -0.38914 -0.38749 -0.38648 -0.37395 -0.36941 -0.35714 -0.34961 -0.34255 -0.33829 -0.33047 -0.32428 -0.31286 -0.30647 -0.30033 -0.27643 -0.27045 -0.24782 -0.24036 -0.22666 -0.21215 -0.20145 -0.10547 -0.05779 -0.05380 -0.04678 -0.01664 0.01790 0.03365 0.07988 0.08845 0.09247 0.09582 0.10099 0.10822 0.12450 0.13379 0.14137 0.14509 0.14970 0.15382 0.15993 0.16058 0.16724 0.17100 0.17822 0.19409 0.19955 0.20994 0.21244 0.23276 0.23690 0.24111 0.25021 0.25870 0.26303 0.27281 0.28200 0.28783 0.29359 0.30103 0.30800 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-0.00851 0.00596 0.00409 0.00629 0.07738 -0.01661 0.00145 -0.05124 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74381 1.22405 0.97432 1.01001 1.08732 0.92512 1.78826 1.79817 1.80255 0.22796 0.22735 0.22742 0.74509 0.86910 0.92006 0.63190 0.84394 0.95896 1.13244 0.85923 0.97239 0.84517 1.34581 1.08698 0.97278 0.44238 0.19106 0.34049 1.17433 0.81392 0.75747 0.40267 0.91779 0.92242 0.78321 -0.14370 -0.28994 0.20516 1.17440 0.81401 0.76225 0.36322 0.91515 0.92398 0.74685 -0.14243 -0.21544 0.19865 1.17436 0.81396 0.75329 0.54222 0.94245 0.92623 0.75765 0.15408 0.07388 0.23659 1.17437 0.81398 0.75442 0.54418 0.92516 0.94517 0.75261 0.05607 0.19097 0.23727 1.17436 0.81400 0.75118 0.54431 0.92018 0.94195 0.76847 0.04896 0.20494 0.24180 1.17436 0.81401 0.75108 0.54674 0.93831 0.92368 0.76928 0.17829 0.06726 0.24171 1.17433 0.81382 0.75544 0.43853 0.91131 0.89575 0.81653 -0.08473 -0.15245 0.09950 1.17443 0.81387 0.76169 0.55580 0.93456 0.93796 0.72575 0.00282 0.14528 0.20627 1.17450 0.81373 0.78879 0.34415 0.94581 0.87728 0.69812 0.08781 0.05176 0.18059 1.17433 0.81393 0.75191 0.52506 0.92045 0.92268 0.79976 0.02063 0.14100 0.25054 1.17416 0.81430 0.72446 0.72401 0.89273 0.92943 0.92919 0.16505 0.23413 0.23237 1.17436 0.81397 0.75386 0.54699 0.92795 0.88907 0.80832 0.15949 0.08897 0.21097 1.17438 0.81398 0.75551 0.55051 0.90059 0.92027 0.79693 0.04709 0.20228 0.21381 1.17435 0.81405 0.75182 0.50866 0.89897 0.91749 0.81634 -0.03823 0.19232 0.18404 1.17435 0.81405 0.75222 0.51446 0.93576 0.88145 0.81506 0.14621 -0.01084 0.18842 1.17440 0.81396 0.75739 0.60529 0.82688 0.90046 0.86436 -0.02201 0.03884 0.18694 0.51985 0.24595 0.51811 0.23871 0.51940 0.24081 0.51922 0.24040 0.50929 0.22765 0.51884 0.23121 0.51203 0.25824 0.50851 0.25065 0.51215 0.25870 0.51735 0.22515 0.51192 0.21610 0.51397 0.22806 0.51354 0.22644 3.6785 2.5406 0.3990 4.4884 -99.4018 -111.2393 -114.3321 2.2888 -1.1474 -4.1118 8.9226 -2.9149 -6.0077 2.2888 -1.1474 -4.1118 266.2939 -16.0807 -2.2679 65.8423 -39.1532 25.6391 23.2438 -15.8271 -1.6755 16.7245 -10803.8524 -1248.0221 -214.4826 457.8605 -45.6879 163.1866 -6.2168 -7.4433 21.1961 -1991.5464 -1965.8465 -236.6097 -48.6416 -6.7861 71.3619 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 0 243.6235999999999 AuxInfo=1/0/N:13,7,8,5,6,10,14,15,16,17,12,4,3,9,18,11,1,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31ClO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;;s3;s2s9;s10s11;s4;s9;s9;s14;s15;s1s16s17;s5;s6;s7;s8;s10;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.818433 0.000000 9.531776 4.299922 0.000000 12.032268 7.167025 2.877356 0.000000 9.572978 5.287673 1.426771 2.465725 0.000000 10.839689 5.070070 1.425137 2.460214 2.440383 0.000000 10.863311 6.633401 2.463458 1.423237 1.405316 2.810459 0.000000 11.995693 6.466157 2.469123 1.419042 2.818945 1.408330 2.435443 0.000000 4.641017 2.407197 5.131500 7.878582 5.547815 6.326239 6.945440 7.584520 0.000000 8.395349 2.840159 1.464398 4.340794 2.548047 2.486273 3.825798 3.790492 3.841950 0.000000 6.147459 1.278049 3.880157 6.728466 4.575281 4.948742 5.973828 6.268329 1.508432 2.478008 0.000000 7.047971 2.407028 2.548105 5.320389 3.097301 3.793741 4.499431 5.008112 2.584264 1.372425 1.482612 0.000000 13.407946 8.681297 4.393892 1.516754 3.854500 3.854076 2.557548 2.558079 9.356395 5.857260 8.237112 6.815554 0.000000 4.102544 3.719634 5.446199 7.942793 5.494150 6.787781 6.821195 7.902140 1.421404 4.409396 2.587794 3.037387 9.344279 0.000000 4.099227 2.792244 6.363926 9.178252 6.907885 7.451249 8.311728 8.771612 1.422227 4.982076 2.504623 3.858700 10.673967 2.444395 0.000000 2.790315 4.872006 6.837995 9.256563 6.793394 8.192391 8.073896 9.283058 2.465124 5.820593 3.873658 4.448713 10.620404 1.411504 2.827342 0.000000 2.793346 4.199225 7.592549 10.341794 7.986940 8.751513 9.374644 10.036511 2.466267 6.266730 3.816833 5.048130 11.813664 2.832945 1.407144 2.464222 0.000000 1.820916 5.038398 7.772355 10.353844 7.914263 9.053726 9.247288 10.241126 2.820102 6.594470 4.326790 5.260437 11.767085 2.426483 2.422007 1.408268 1.410522 0.000000 8.708894 5.203187 2.190034 3.449419 1.095641 3.440413 2.162650 3.914443 4.985113 2.796966 4.272661 2.824081 4.719516 4.698545 6.394050 5.919055 7.346446 7.121215 0.000000 11.029102 4.782766 2.178892 3.450201 3.435295 1.096895 3.907345 2.173056 6.413485 2.679617 4.942821 4.051399 4.729837 7.086433 7.385885 8.496806 8.747101 9.215232 4.350593 0.000000 11.064933 7.443050 3.452864 2.178784 2.167853 3.907260 1.096811 3.430014 7.462814 4.712415 6.656717 5.176050 2.756486 7.138073 8.866725 8.286951 9.824691 9.546006 2.481016 5.004142 0.000000 12.978133 7.170324 3.456884 2.177980 3.915334 2.170951 3.432362 1.096413 8.494362 4.656757 7.117750 5.946085 2.764370 8.901266 9.618354 10.294671 10.922463 11.203958 5.010843 2.495828 4.340282 0.000000 8.754289 2.437847 2.191080 4.907503 3.502327 2.656078 4.654494 4.062944 4.113755 1.100617 2.612788 2.097053 6.397339 4.970349 5.013616 6.353742 6.385331 6.933503 3.878753 2.377169 5.624663 4.732679 0.000000 6.777644 3.370150 2.836069 5.273211 2.844317 4.235112 4.212981 5.255469 2.779185 2.147356 2.228798 1.094245 6.697453 2.676821 4.188274 4.032630 5.168153 5.080719 2.206464 4.723955 4.683775 6.283245 3.086168 0.000000 14.183027 9.107256 4.916797 2.179956 4.622226 4.104692 3.443719 2.712094 9.996474 6.346970 8.789821 7.423906 1.103749 10.096192 11.265378 11.408429 12.460211 12.502719 5.567237 4.802139 3.770215 2.496593 6.739186 7.425468 0.000000 13.757481 9.123233 4.886275 2.173495 4.324392 4.365285 3.056160 3.114177 9.763983 6.322899 8.668795 7.253580 1.107767 9.720402 11.085158 10.976124 12.208039 12.136456 5.136373 5.208532 3.140207 3.246860 6.862677 7.112258 1.780867 0.000000 13.497332 9.193013 4.912920 2.179922 4.120021 4.600655 2.738997 3.418877 9.648903 6.360720 8.636632 7.179727 1.104331 9.500733 11.005225 10.713072 12.075132 11.920925 4.814209 5.546815 2.542752 3.737840 7.012058 6.920006 1.788310 1.779750 0.000000 4.943618 4.109157 4.838068 7.123570 4.658400 6.239049 5.922204 7.232928 2.195838 4.039819 2.847786 2.721639 8.471012 1.093781 3.447396 2.153312 3.926417 3.407727 3.766704 6.689314 6.149771 8.275310 4.804831 2.005591 9.274915 8.833569 8.566992 0.000000 4.975224 2.403221 6.479999 9.350451 7.226283 7.408305 8.625904 8.782731 2.161509 5.030951 2.652656 4.130021 10.864535 3.425836 1.094753 3.921802 2.182168 3.425433 6.862077 7.182302 9.288013 9.540515 4.821119 4.701028 11.370021 11.289448 11.279515 4.342134 0.000000 2.917732 5.852598 7.323479 9.527263 7.071558 8.722498 8.257066 9.708977 3.459111 6.465387 4.768250 5.106363 10.812768 2.184457 3.920962 1.093677 3.451280 2.176677 6.100484 9.137629 8.326576 10.757680 7.118781 4.489569 11.661474 11.140660 10.811360 2.485482 5.015469 0.000000 2.922612 4.846122 8.535078 11.326919 9.007522 9.633280 10.403253 10.952210 3.460546 7.163624 4.686739 6.009996 12.812223 3.926485 2.182275 3.451122 1.093592 2.179059 8.404009 9.545359 10.884663 11.799703 7.168566 6.212209 13.427140 13.210424 13.101668 5.019850 2.533414 4.348128 0.000000 1.2297185 0.1072800 0.0987372 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 7800 LenP2D= 25107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.50D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1151.43014666738 -1151.46616482086 -0.036018153484 -1151.62697746775 -0.160812646889 -1149.46657637061 2.160401097139 -1151.53175749627 -2.065181125662 -1151.74370431939 -0.211946823122 -1151.74996580303 -0.006261483633 -1151.75235145633 -0.002385653306 -1151.75287788765 -0.000526431319 -1151.75288841170 -0.000010524043 -1151.75304563931 -0.000157227614 -1151.75304454179 0.000001097522 -1151.75304629709 -0.000001755306 -1151.75304628899 0.000000008105 -1151.75304633525 -0.000000046259 -1151.75304633806 -0.000000002811 -1151.75304633817 -0.000000000108 -1151.75304633821 -0.000000000039 -1151.75304633820 0.000000000005 -1151.75304634 19 1.147889608437e+03 -5.085682073544e+03 1.594137560073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44725041e+00 9.99566889e-01 1.56973219e-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 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038883725 0.022785629 0.001536744 -0.001845662 -0.081132866 -0.006916786 -0.011295230 -0.008944919 -0.001517099 0.007830692 0.001333860 -0.000719877 -0.004325531 0.008778464 0.001622831 0.000727115 -0.007819142 -0.001693221 -0.004246621 0.003886365 0.000092615 0.003179822 -0.002903186 0.000856761 0.009133597 -0.006418079 0.001834632 0.025503273 -0.007531210 -0.003255554 0.000014159 0.069017399 0.006388928 -0.020237327 0.006149134 -0.000596948 0.011382584 0.005412035 0.000534983 0.005611131 0.006419337 -0.001491665 -0.002909567 -0.008813112 0.003064263 0.002882571 0.005529865 -0.004630381 -0.002027161 -0.007194118 0.003773179 0.018014789 -0.009615500 -0.001086632 -0.002890907 0.001940642 -0.001436766 -0.001570781 -0.003931377 -0.000331303 0.001339031 0.005084129 -0.000636190 0.004607736 -0.002101405 0.000258434 -0.004369992 0.000487893 0.002549350 0.001979070 0.004943967 0.000997260 0.002221326 -0.003355558 -0.000642665 0.001816594 0.001218190 0.004196626 -0.001078978 0.003755205 -0.001252721 0.002215165 0.001160985 -0.001311488 0.001036585 -0.000613690 -0.000143464 -0.001243029 0.002608959 -0.001309714 -0.002570730 -0.000137894 0.001265870 0.081132866 0.013261936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1151.76892021848 -1151.76960959923 -0.000689380749 -1151.76961145562 -0.000001856397 -1151.76961100833 0.000000447293 -1151.76965671329 -0.000045704963 -1151.76965621488 0.000000498410 -1151.76965693972 -0.000000724833 -1151.76965707163 -0.000000131919 -1151.76965710422 -0.000000032587 -1151.76965710507 -0.000000000853 -1151.76965710524 -0.000000000161 -1151.76965710528 -0.000000000045 -1151.76965710528 -0.000000000002 -1151.76965711 13 1.146891930182e+03 -5.041814778246e+03 1.572796081939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710737 -18.744140 -9.986170 -9.979748 -9.933660 -9.932569 -9.931266 -9.930237 -9.930216 -9.928933 -9.926680 -9.922525 -9.921842 -9.920509 -9.918606 -9.917108 -9.913888 -9.904790 -9.189755 -7.015461 -7.001928 -7.001354 -0.937474 -0.819236 -0.796776 -0.771610 -0.742012 -0.704989 -0.698065 -0.689447 -0.685121 -0.639450 -0.591044 -0.572767 -0.565822 -0.551924 -0.527356 -0.496656 -0.473598 -0.456074 -0.438823 -0.427848 -0.421723 -0.416925 -0.404384 -0.396722 -0.386606 -0.385974 -0.376306 -0.372141 -0.371235 -0.351924 -0.348131 -0.338065 -0.335949 -0.335203 -0.320992 -0.315624 -0.305271 -0.292766 -0.275493 -0.270049 -0.248692 -0.241222 -0.229443 -0.211120 -0.202723 -0.117106 -0.068248 -0.056867 -0.051389 -0.020378 -0.016739 0.028804 0.068937 0.081189 0.089214 0.092404 0.102900 0.103858 0.119302 0.128044 0.138936 0.140086 0.143874 0.149733 0.153583 0.160422 0.163766 0.167581 0.175242 0.187685 0.201546 0.211753 0.217302 0.234598 0.236282 0.247873 0.249791 0.256911 0.266524 0.267037 0.269560 0.276215 0.294977 0.295334 0.301281 0.304532 0.314047 0.320138 0.327547 0.332944 0.336387 0.340887 0.344550 0.349173 0.354037 0.361442 0.376565 0.378249 0.382120 0.385414 0.389002 0.391879 0.397631 0.399231 0.404438 0.413627 0.414671 0.417798 0.422524 0.423512 0.468387 0.471008 0.474708 0.480578 0.489259 0.496766 0.510158 0.512812 0.517874 0.530862 0.564036 0.572902 0.595546 0.608318 0.621334 0.627317 0.648906 0.658353 0.679553 0.680697 0.694216 0.700587 0.731562 0.747479 0.761747 0.773668 0.779455 0.813952 0.838778 0.875363 0.878446 0.906729 0.910961 0.928672 0.951199 0.951456 0.966122 0.987709 1.000560 1.022865 1.028974 1.038364 1.044639 1.066839 1.074853 1.106778 1.112064 1.142191 1.159499 1.203727 1.216088 1.238637 1.260791 1.304039 1.329473 1.381605 1.435637 1.446347 1.514888 1.675450 5.867107 5.899466 5.902190 8.803331 22.245825 22.378187 22.470173 22.499692 22.551422 22.553504 22.559557 22.583704 22.624906 22.644705 22.685673 22.689173 22.708072 22.754775 22.766299 22.784193 41.554667 217.705530 137.016879 29.117458 15.955747 15.956477 15.956565 15.954323 15.954484 15.953505 15.954830 15.954473 15.953648 15.954234 15.954319 15.954424 15.954618 15.954638 15.952886 15.955960 21.398087 20.479111 20.497382 20.497691 2.585709 1.906561 1.487986 2.248695 1.571789 1.668422 1.674420 1.611558 1.856849 1.559957 1.716626 1.531561 1.418923 1.585705 1.400394 1.267485 1.234301 1.381873 1.512772 1.362217 1.390392 1.414860 1.457520 1.194973 1.195056 0.924462 1.499256 1.107049 1.806696 1.353787 1.219113 1.640529 1.492926 1.142221 1.591242 1.547842 1.407293 1.766229 2.376503 1.279143 1.150312 1.133069 1.762993 1.372599 2.354355 1.637728 1.487898 1.412807 1.368972 2.664233 1.635661 1.721315 1.232678 1.132657 1.347385 1.401048 1.373706 1.708739 1.233406 1.121341 1.338042 1.360183 1.272826 1.371286 1.276127 1.121151 1.316917 1.084612 1.338457 1.046704 1.017612 1.440288 1.259439 1.693354 1.560504 1.210147 1.307649 1.200696 1.426904 1.340442 1.369622 1.594228 1.350416 1.411455 1.466639 1.478942 1.701162 1.372842 1.603346 1.403750 1.517967 1.947596 1.508860 1.944598 1.566849 1.972785 1.747469 2.047471 1.666820 1.697748 1.643638 1.658184 1.999686 2.111401 2.202269 2.166191 1.850754 1.786017 1.514072 2.306951 2.242199 1.637431 1.608024 2.099223 1.990620 1.802283 1.798243 2.224570 2.329644 2.462482 2.516219 2.806062 2.556724 3.214866 2.957680 2.808011 2.267057 2.395439 2.466869 3.201197 2.360081 2.189139 2.599534 2.419748 2.157962 2.851152 2.689347 2.457115 2.532188 2.811680 2.982141 2.791405 2.770791 2.941464 3.048730 2.941353 3.009668 2.855648 2.926723 2.976277 2.996910 2.963502 2.817342 2.679091 2.674025 3.581234 2.893684 2.882262 2.653648 2.675643 2.806256 2.672710 2.572804 2.739601 2.728068 2.900913 2.871741 2.949816 2.892328 5.152704 16.519000 16.514855 16.581024 34.862296 57.411941 57.407509 57.410992 57.410752 57.407807 57.406773 57.407325 57.403850 57.395838 57.387515 57.396673 57.389199 57.397441 57.393554 57.382279 57.385957 105.844484 561.924666 1.146891930182D+03 PT2840.600S 2018-04-24T13:33:25.000+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 28 29 30 31 Cl O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.005400 -0.188720 0.456684 0.459362 -0.374710 -0.394198 -0.410148 -0.404718 0.331971 -0.258416 0.037459 -0.320278 -0.819847 -0.373965 -0.375353 -0.219820 -0.211136 -0.146515 0.234200 0.243181 0.239786 0.240384 0.263054 0.249957 0.229727 0.240845 0.229149 0.257494 0.271986 0.257969 0.260017 0.00000 -9.93257 -9.93127 -9.93024 -9.93022 -9.92893 -9.92668 -9.92252 -9.92184 -9.92051 -9.91861 -9.91711 -9.91389 -9.90479 -9.18975 -7.01546 -7.00193 -7.00135 -0.93747 -0.81924 -0.79678 -0.77161 -0.74201 -0.70499 -0.69806 -0.68945 -0.68512 -0.63945 -0.59104 -0.57277 -0.56582 -0.55192 -0.52736 -0.49666 -0.47360 -0.45607 -0.43882 -0.42785 -0.42172 -0.41693 -0.40438 -0.39672 -0.38661 -0.38597 -0.37631 -0.37214 -0.37124 -0.35192 -0.34813 -0.33806 -0.33595 -0.33520 -0.32099 -0.31562 -0.30527 -0.29277 -0.27549 -0.27005 -0.24869 -0.24122 -0.22944 -0.21112 -0.20272 -0.11711 -0.06825 -0.05687 -0.05139 -0.02038 -0.01674 0.02880 0.06894 0.08119 0.08921 0.09240 0.10290 0.10386 0.11930 0.12804 0.13894 0.14009 0.14387 0.14973 0.15358 0.16042 0.16377 0.16758 0.17524 0.18769 0.20155 0.21175 0.21730 0.23460 0.23628 0.24787 0.24979 0.25691 0.26652 0.26704 0.26956 0.27622 0.29498 0.29533 0.30128 0.30453 0.31405 0.32014 0.32755 0.33294 0.33639 0.34089 0.34455 0.34917 0.35404 0.36144 0.37656 0.37825 0.38212 0.38541 0.38900 0.39188 0.39763 0.39923 0.40444 0.41363 0.41467 0.41780 0.42252 0.42351 0.46839 0.47101 0.47471 0.48058 0.48926 0.49677 0.51016 0.51281 0.51787 0.53086 0.56404 0.57290 0.59555 0.60832 0.62133 0.62732 0.64891 0.65835 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-0.65480 -0.06740 -0.03210 1.07929 -0.24616 0.46360 2.13989 -1.18578 -1.64967 -0.77402 -0.57632 0.78527 1.62416 1.18511 1.99226 -0.62655 0.39026 0.00032 -0.08673 -0.04404 -0.25269 -0.05793 -0.04918 0.05592 -0.03607 -0.06102 0.13226 0.01195 0.02270 0.00727 0.01040 -0.00755 -0.01711 -0.00210 0.03851 0.08160 -0.01786 0.00985 -0.05173 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74383 1.22402 0.97465 1.01029 1.08892 0.92829 1.78564 1.79970 1.80215 0.22858 0.22749 0.22788 0.70614 0.88518 0.91001 0.63305 0.89780 0.97424 1.13253 0.85917 0.97413 0.86869 1.33986 1.04430 0.97968 0.46985 0.22042 0.36276 1.17436 0.81394 0.75623 0.42372 0.91320 0.91206 0.78136 -0.13843 -0.32012 0.20129 1.17446 0.81403 0.76136 0.39572 0.90619 0.91243 0.73983 -0.13332 -0.19660 0.19340 1.17439 0.81398 0.75253 0.55926 0.93696 0.91779 0.75363 0.13653 0.09039 0.23579 1.17441 0.81399 0.75509 0.55779 0.92173 0.93524 0.74531 0.06195 0.17672 0.24224 1.17439 0.81401 0.75082 0.55864 0.91410 0.93125 0.76674 0.03481 0.19180 0.24715 1.17439 0.81403 0.75030 0.56375 0.93279 0.91496 0.76615 0.16596 0.07459 0.24348 1.17438 0.81383 0.75401 0.47440 0.91055 0.91004 0.77786 -0.09861 -0.25098 0.22769 1.17445 0.81385 0.76054 0.57440 0.92681 0.95866 0.69919 -0.01400 0.17118 0.20725 1.17459 0.81374 0.78645 0.36945 0.93369 0.85441 0.69156 0.03995 0.05393 0.18318 1.17434 0.81391 0.74833 0.55016 0.91250 0.92674 0.78604 0.02545 0.10710 0.26778 1.17419 0.81432 0.72347 0.73191 0.87921 0.92798 0.92627 0.16032 0.23590 0.23146 1.17439 0.81398 0.75396 0.56000 0.93327 0.92428 0.74879 0.11473 0.06753 0.23702 1.17441 0.81399 0.75643 0.56121 0.90893 0.96568 0.72807 0.02285 0.19636 0.21271 1.17437 0.81405 0.75125 0.52981 0.89903 0.94466 0.77585 -0.05646 0.16539 0.23114 1.17438 0.81406 0.75231 0.53778 0.94856 0.90046 0.76961 0.12552 -0.02769 0.22808 1.17454 0.81394 0.75488 0.64258 0.78790 0.92256 0.81231 -0.03313 -0.01758 0.24551 0.51762 0.25800 0.51502 0.24696 0.51572 0.25136 0.51569 0.24919 0.50879 0.22095 0.51916 0.27497 0.50976 0.26136 0.50558 0.25371 0.50923 0.26185 0.51767 0.25835 0.50767 0.20544 0.51141 0.23189 0.51110 0.22931 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 Cl O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.047859 -0.251408 0.482381 0.432510 -0.371249 -0.384461 -0.383717 -0.400385 0.306837 -0.272333 0.099055 -0.312356 -0.805037 -0.327953 -0.340621 -0.229093 -0.223072 -0.103500 0.224384 0.238023 0.232921 0.235124 0.270261 0.205871 0.228886 0.240711 0.228927 0.223981 0.286887 0.256698 0.259587 0.00000 1.66564980e+00 1.07642313e+00 -9.56562581e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2337 2.7360 -0.2431 5.0466 -98.5764 -108.4098 -118.0490 4.0656 0.4893 -1.0568 9.7687 -0.0647 -9.7039 4.0656 0.4893 -1.0568 325.0160 -11.7067 -3.9990 60.2449 -46.0370 8.3015 38.9237 -14.1489 -5.8238 -3.9606 -11765.0052 -1151.4671 -157.6553 505.2421 -100.0295 111.2622 59.9304 -93.1604 72.8791 -2081.2224 -2173.7853 -228.6165 -1.5246 -26.3568 51.5761 0 -1151.7696571 4.419E-9 2.069E-5 7.2627528,-0.0481367,-7.2146161,3.0226406,0.3638078,-0.7857226 C01 [X(C16H13Cl1O1)] 1.6656498 1.0764231 -0.0956563 @ -0.000037044 0.000011388 -0.000005676 0.000002956 0.000057400 -0.000006821 0.000034988 -0.000011066 -0.000009342 0.000005888 -0.000009486 -0.000000851 -0.000005493 0.000019292 0.000005518 -0.000024834 -0.000002076 0.000003552 -0.000005935 -0.000004541 0.000019130 -0.000000939 0.000011486 -0.000027632 -0.000053276 -0.000034753 0.000029026 -0.000032804 -0.000014631 0.000003873 -0.000003138 -0.000079655 0.000008274 0.000057695 0.000027808 -0.000016137 0.000021596 0.000007434 0.000007298 -0.000013871 0.000046408 -0.000016002 0.000074345 -0.000003199 -0.000002973 0.000020788 -0.000012400 -0.000000339 -0.000005546 0.000003261 -0.000006497 0.000022698 -0.000024799 0.000009421 -0.000002474 -0.000002057 0.000003185 0.000004951 0.000001672 0.000003620 -0.000002169 0.000009148 -0.000005824 0.000005531 0.000001988 0.000003504 0.000000269 0.000002204 0.000014523 -0.000022616 0.000002870 0.000001487 -0.000004496 -0.000006116 0.000013131 -0.000007564 0.000022954 -0.000008023 -0.000004464 -0.000002982 -0.000020031 0.000009615 -0.000014757 -0.000003505 -0.000024059 0.000000922 0.000004573 -0.000005284 -0.000000323 -0.000007832 -0.000005314 -0.000003394 0.000007368 243.6235999999999 AuxInfo=1/0/N:13,7,8,5,6,10,14,15,16,17,12,4,3,9,18,11,1,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31ClO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;;s3;s2s9;s10s11;s4;s9;s9;s14;s15;s1s16s17;s5;s6;s7;s8;s10;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000292910 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H13ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.6235999999999 0 1 AuxInfo=1/0/N:13,7,8,5,6,10,14,15,16,17,12,4,3,9,18,11,1,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31ClO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;;s3;s2s9;s10s11;s4;s9;s9;s14;s15;s1s16s17;s5;s6;s7;s8;s10;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13502.inp" -scrdir="/scratch/" chk=000292910-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 000292910 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000032 0.159728 0.031090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.012164e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1170.3570885264 214 496 214 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 243.6235999999999 AuxInfo=1/0/N:13,7,8,5,6,10,14,15,16,17,12,4,3,9,18,11,1,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31ClO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;;s3;s2s9;s10s11;s4;s9;s9;s14;s15;s1s16s17;s5;s6;s7;s8;s10;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.818433 0.000000 9.531776 4.299922 0.000000 12.032268 7.167025 2.877356 0.000000 9.572978 5.287674 1.426771 2.465725 0.000000 10.839689 5.070070 1.425137 2.460214 2.440384 0.000000 10.863311 6.633402 2.463458 1.423236 1.405316 2.810459 0.000000 11.995693 6.466157 2.469124 1.419042 2.818945 1.408330 2.435443 0.000000 4.641017 2.407198 5.131500 7.878582 5.547815 6.326240 6.945440 7.584520 0.000000 8.395349 2.840158 1.464398 4.340794 2.548048 2.486273 3.825799 3.790492 3.841950 0.000000 6.147459 1.278049 3.880156 6.728466 4.575281 4.948742 5.973828 6.268329 1.508432 2.478007 0.000000 7.047972 2.407028 2.548104 5.320389 3.097301 3.793741 4.499430 5.008111 2.584264 1.372424 1.482612 0.000000 13.407946 8.681297 4.393892 1.516754 3.854500 3.854076 2.557548 2.558079 9.356395 5.857260 8.237112 6.815554 0.000000 4.102544 3.719634 5.446198 7.942792 5.494150 6.787781 6.821195 7.902139 1.421404 4.409396 2.587794 3.037387 9.344279 0.000000 4.099228 2.792244 6.363925 9.178251 6.907884 7.451249 8.311728 8.771612 1.422227 4.982075 2.504623 3.858700 10.673967 2.444395 0.000000 2.790314 4.872007 6.837995 9.256564 6.793395 8.192391 8.073897 9.283059 2.465125 5.820593 3.873659 4.448714 10.620404 1.411505 2.827343 0.000000 2.793345 4.199225 7.592548 10.341793 7.986940 8.751513 9.374644 10.036511 2.466268 6.266730 3.816834 5.048130 11.813663 2.832945 1.407144 2.464222 0.000000 1.820915 5.038399 7.772355 10.353844 7.914263 9.053727 9.247289 10.241126 2.820103 6.594470 4.326791 5.260438 11.767085 2.426484 2.422008 1.408268 1.410522 0.000000 8.708894 5.203187 2.190034 3.449418 1.095641 3.440412 2.162650 3.914442 4.985113 2.796966 4.272661 2.824081 4.719516 4.698545 6.394050 5.919056 7.346446 7.121215 0.000000 11.029102 4.782765 2.178892 3.450201 3.435295 1.096896 3.907345 2.173056 6.413485 2.679617 4.942820 4.051398 4.729838 7.086432 7.385885 8.496807 8.747100 9.215232 4.350593 0.000000 11.064933 7.443049 3.452864 2.178783 2.167852 3.907259 1.096810 3.430014 7.462813 4.712415 6.656717 5.176049 2.756486 7.138072 8.866724 8.286951 9.824690 9.546006 2.481016 5.004142 0.000000 12.978134 7.170324 3.456885 2.177980 3.915334 2.170951 3.432363 1.096413 8.494362 4.656757 7.117750 5.946085 2.764370 8.901266 9.618353 10.294672 10.922463 11.203959 5.010843 2.495829 4.340282 0.000000 8.754289 2.437847 2.191079 4.907503 3.502327 2.656077 4.654494 4.062943 4.113755 1.100616 2.612787 2.097052 6.397338 4.970349 5.013616 6.353743 6.385331 6.933503 3.878753 2.377168 5.624662 4.732679 0.000000 6.777644 3.370151 2.836069 5.273210 2.844317 4.235112 4.212981 5.255469 2.779185 2.147357 2.228798 1.094245 6.697452 2.676821 4.188275 4.032631 5.168153 5.080719 2.206464 4.723955 4.683774 6.283245 3.086168 0.000000 14.183026 9.107256 4.916797 2.179956 4.622225 4.104691 3.443718 2.712094 9.996474 6.346969 8.789821 7.423905 1.103749 10.096191 11.265377 11.408429 12.460211 12.502719 5.567236 4.802139 3.770215 2.496592 6.739185 7.425468 0.000000 13.757480 9.123233 4.886275 2.173495 4.324392 4.365285 3.056160 3.114177 9.763983 6.322899 8.668794 7.253579 1.107768 9.720402 11.085157 10.976124 12.208038 12.136455 5.136372 5.208532 3.140206 3.246860 6.862676 7.112258 1.780867 0.000000 13.497332 9.193013 4.912921 2.179922 4.120021 4.600655 2.738997 3.418878 9.648903 6.360720 8.636632 7.179727 1.104331 9.500733 11.005225 10.713073 12.075131 11.920926 4.814209 5.546815 2.542753 3.737841 7.012058 6.920006 1.788311 1.779751 0.000000 4.943618 4.109158 4.838067 7.123569 4.658400 6.239049 5.922203 7.232927 2.195838 4.039819 2.847786 2.721640 8.471012 1.093781 3.447396 2.153313 3.926417 3.407728 3.766704 6.689314 6.149770 8.275310 4.804831 2.005591 9.274914 8.833568 8.566992 0.000000 4.975223 2.403221 6.479999 9.350450 7.226283 7.408306 8.625904 8.782731 2.161509 5.030951 2.652656 4.130022 10.864535 3.425835 1.094752 3.921802 2.182168 3.425433 6.862077 7.182301 9.288012 9.540516 4.821120 4.701028 11.370021 11.289447 11.279515 4.342134 0.000000 2.917732 5.852599 7.323479 9.527263 7.071559 8.722498 8.257066 9.708977 3.459112 6.465387 4.768251 5.106364 10.812769 2.184458 3.920963 1.093677 3.451280 2.176677 6.100484 9.137629 8.326576 10.757680 7.118781 4.489569 11.661474 11.140660 10.811360 2.485483 5.015469 0.000000 2.922612 4.846122 8.535077 11.326918 9.007522 9.633280 10.403252 10.952209 3.460546 7.163623 4.686739 6.009996 12.812222 3.926485 2.182275 3.451122 1.093592 2.179060 8.404009 9.545358 10.884662 11.799703 7.168566 6.212209 13.427139 13.210423 13.101668 5.019851 2.533414 4.348129 0.000000 C16H13ClO 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 0 243.6235999999999 AuxInfo=1/0/N:13,7,8,5,6,10,14,15,16,17,12,4,3,9,18,11,1,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31ClO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;;s3;s2s9;s10s11;s4;s9;s9;s14;s15;s1s16s17;s5;s6;s7;s8;s10;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2297183 0.1072800 0.0987372 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= 9591 NPrTT= 48621 LenC2= 7800 LenP2D= 25107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.50D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1151.46258992377 -1150.72688911941 0.735700804358 -1151.45257398482 -0.725684865404 -1151.73442869975 -0.281854714938 -1151.74007552090 -0.005646821146 -1151.76839955342 -0.028324032516 -1151.76927914038 -0.000879586963 -1151.76939138367 -0.000112243294 -1151.76943219101 -0.000040807338 -1151.76945575138 -0.000023560365 -1151.76947454622 -0.000018794849 -1151.76947610777 -0.000001561548 -1151.76965040839 -0.000174300614 -1151.76965051112 -0.000000102736 -1151.76965053378 -0.000000022654 -1151.76965070127 -0.000000167490 -1151.76965073887 -0.000000037601 -1151.76965074067 -0.000000001798 -1151.76965074076 -0.000000000090 -1151.76965074078 -0.000000000026 -1151.76965074080 -0.000000000014 -1151.76965074 21 1.146892086330e+03 -5.041815002878e+03 1.572796177281e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604983. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 1.29D+03 2.78D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 2.12D+02 3.33D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 9.41D-01 1.63D-01. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 8.08D-04 4.31D-03. 73 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 1.82D-07 3.99D-05. 14 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 1.22D-11 3.09D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 2.07D-15 7.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.43D-14 Solved reduced A of dimension 461 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.042 5.229 186.764 -1.395 -0.105 74.520 721.128 11.788 426.932 -3.425 -0.113 110.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1764.200S 2018-04-24T13:40:56.000+02:00 -100.71073 -18.74414 -9.98617 -9.97974 -9.93366 -9.93256 -9.93127 -9.93024 -9.93022 -9.92893 -9.92669 -9.92252 -9.92184 -9.92051 -9.91860 -9.91710 -9.91390 -9.90479 -9.18975 -7.01545 -7.00192 -7.00135 -0.93747 -0.81923 -0.79678 -0.77161 -0.74201 -0.70499 -0.69807 -0.68945 -0.68512 -0.63945 -0.59104 -0.57277 -0.56582 -0.55192 -0.52736 -0.49665 -0.47360 -0.45607 -0.43882 -0.42785 -0.42172 -0.41692 -0.40438 -0.39672 -0.38661 -0.38597 -0.37631 -0.37214 -0.37124 -0.35192 -0.34813 -0.33806 -0.33595 -0.33520 -0.32099 -0.31562 -0.30527 -0.29276 -0.27549 -0.27005 -0.24869 -0.24122 -0.22945 -0.21113 -0.20272 -0.11711 -0.06825 -0.05687 -0.05139 -0.02037 -0.01674 0.02880 0.06894 0.08120 0.08921 0.09240 0.10290 0.10385 0.11931 0.12805 0.13894 0.14009 0.14388 0.14973 0.15359 0.16042 0.16377 0.16758 0.17524 0.18768 0.20154 0.21174 0.21728 0.23460 0.23629 0.24787 0.24979 0.25691 0.26650 0.26706 0.26954 0.27621 0.29499 0.29532 0.30127 0.30451 0.31405 0.32013 0.32756 0.33294 0.33637 0.34087 0.34456 0.34919 0.35402 0.36144 0.37657 0.37829 0.38211 0.38547 0.38900 0.39187 0.39767 0.39924 0.40443 0.41366 0.41465 0.41780 0.42250 0.42348 0.46837 0.47097 0.47468 0.48059 0.48925 0.49676 0.51016 0.51280 0.51788 0.53086 0.56407 0.57290 0.59555 0.60831 0.62133 0.62734 0.64896 0.65840 0.67952 0.68072 0.69425 0.70059 0.73155 0.74748 0.76167 0.77368 0.77943 0.81395 0.83879 0.87536 0.87845 0.90672 0.91093 0.92867 0.95119 0.95145 0.96611 0.98773 1.00054 1.02286 1.02902 1.03839 1.04462 1.06684 1.07486 1.10676 1.11204 1.14218 1.15949 1.20372 1.21607 1.23864 1.26078 1.30400 1.32945 1.38158 1.43559 1.44635 1.51484 1.67546 5.86716 5.89947 5.90221 8.80336 22.24583 22.37819 22.47017 22.49969 22.55142 22.55351 22.55956 22.58370 22.62490 22.64471 22.68567 22.68917 22.70807 22.75477 22.76630 22.78419 41.55467 217.70554 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 Cl O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.047843 -0.251398 0.482437 0.432605 -0.371312 -0.384476 -0.383838 -0.400446 0.306872 -0.272369 0.099049 -0.312315 -0.804997 -0.327986 -0.340615 -0.229143 -0.223103 -0.103490 0.224396 0.238054 0.232952 0.235149 0.270270 0.205862 0.228873 0.240687 0.228914 0.223983 0.286906 0.256715 0.259606 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O C C C C C C C C C C C C C C C C -0.047843 -0.251398 0.482437 0.432605 -0.146916 -0.146422 -0.150887 -0.165297 0.306872 -0.002099 0.099049 -0.106452 -0.106522 -0.104003 -0.053709 0.027573 0.036503 -0.103490 0.00000 -1.63563434e+00 -1.12520937e+00 2.30064442e-02 4.20042224e+02 5.22884751e+00 1.86764388e+02 -1.39504337e+00 -1.05280222e-01 7.45195115e+01 -9.1396 -7.3365 0.0010 0.0011 0.0012 2.0383 3.3129 13.3870 27.0938 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.0333 12.0789 27.0894 42.7759 66.3319 82.2836 133.2087 145.3646 187.8626 191.5700 242.9360 270.1386 308.6486 328.7502 347.5127 379.7733 405.5946 407.7756 471.5359 488.2047 500.5498 506.5298 533.2334 622.8477 637.5722 666.2626 686.0580 718.8372 742.9784 749.0294 808.2567 821.3530 828.7767 843.8806 855.1921 881.3141 887.6413 953.9175 960.8103 978.7659 987.7463 996.0005 998.0685 1010.3123 1016.7548 1031.3723 1046.3454 1072.7197 1109.0396 1125.3718 1182.0121 1194.4109 1216.2501 1223.2997 1232.1813 1286.2575 1305.3198 1324.3829 1332.9800 1370.8882 1377.6422 1396.7020 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