Gaussian 09 GINC-KIMIK2022 CBGUSER 000105746 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 223.01179999999988 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClClOOC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s5s8;s6s7;s3;s4;s11;s12;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6522.inp" -scrdir="/scratch/" chk=000105746.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 000105746 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 35 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 3 0 0 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 (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 1 2 3 3 4 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 5 11 6 12 7 9 8 10 10 9 15 16 13 17 18 14 19 20 21 22 23 24 25 26 1.7252 1.7252 1.3632 1.4258 1.3631 1.4258 1.3949 1.3948 1.3949 1.3949 1.395 1.3948 1.0876 1.0875 1.5138 1.0972 1.0954 1.5137 1.0954 1.0972 1.0936 1.0951 1.0951 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 3 3 7 4 4 8 1 1 5 2 2 6 5 5 8 6 6 7 3 3 3 13 13 17 4 4 4 14 14 19 11 11 11 21 21 22 12 12 12 24 24 25 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 7 9 9 8 10 10 5 10 10 6 9 9 8 15 15 7 16 16 13 17 18 17 18 18 14 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 117.0015 117.0008 121.2552 118.7362 120.0087 121.2562 118.7421 120.0017 120.9776 119.0264 119.996 120.9849 119.0095 120.0055 119.995 120.0427 119.9598 119.9931 120.0497 119.9546 109.015 111.026 108.9973 109.163 109.7895 108.8375 109.0148 108.9927 111.0313 109.7911 109.1651 108.8333 110.9677 110.6283 110.592 108.8355 108.8227 106.8797 110.9655 110.6393 110.5886 108.8259 108.8285 106.8782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 12 12 6 6 6 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 1 1 5 5 2 2 6 6 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 11 11 11 6 6 12 12 12 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 9 13 17 18 8 10 14 19 20 1 10 1 10 8 15 8 15 2 9 2 9 7 16 7 16 6 16 6 16 5 15 5 15 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 119.9813 -60.0042 -150.6003 -30.3064 89.573 120.0115 -59.998 -150.612 89.5623 -30.3123 0.0109 -179.9806 179.9962 0.0047 179.9762 -0.5999 -0.0095 179.4144 -0.0011 179.9856 -179.9915 -0.0047 -179.9906 -0.5736 0.0 179.417 -179.9916 0.5908 0.0 -179.4176 179.9965 0.5721 0.0095 -179.4149 -179.3274 -58.4174 59.8031 59.2382 -179.8517 -61.6313 -59.992 60.918 179.1385 -179.3185 -58.4148 59.8085 -59.9879 60.9158 179.1391 59.2395 -179.8568 -61.6335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 156 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 26 26 26 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= 6786 NPrTT= 33224 LenC2= 5988 LenP2D= 19225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.95D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00384 0.00528 0.00584 0.01350 0.01649 0.02085 0.02151 0.02156 0.02156 0.02157 0.02160 0.02161 0.02163 0.02179 0.02241 0.05485 0.05563 0.05593 0.05742 0.05755 0.05790 0.05804 0.05813 0.11008 0.11169 0.13536 0.13558 0.15145 0.15920 0.16000 0.16000 0.16000 0.16000 0.16022 0.16172 0.19031 0.21965 0.22301 0.23244 0.23976 0.24492 0.25000 0.25000 0.25000 0.25188 0.27568 0.30017 0.30977 0.31594 0.33020 0.33950 0.33994 0.34142 0.34193 0.34232 0.34234 0.34241 0.34400 0.34431 0.34800 0.35099 0.35443 0.38209 0.41598 0.42355 0.42808 0.45882 0.46479 0.46617 0.48997 0.51404 0.52316 RFO step: Lambda=-6.64201297D-07. 1 2 3 0.00303363 0.00000468 0.00000000 0.00000237 0.00000043 0.00000043 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 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 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 3.42891 3.42891 2.63546 2.79444 2.63545 2.79444 2.67714 2.68236 2.67715 2.68236 2.65392 2.65392 2.06409 2.06409 2.88292 2.09678 2.09679 2.88292 2.09679 2.09678 2.08837 2.08448 2.08443 2.08837 2.08448 2.08443 2.05427 2.05426 2.05416 2.17409 2.05493 2.05417 2.17408 2.05494 2.08363 2.07176 2.12779 2.08363 2.07176 2.12779 2.10046 2.10934 2.07339 2.10046 2.10933 2.07339 1.86066 1.90736 1.90771 1.94453 1.94422 1.89869 1.86066 1.90771 1.90735 1.94422 1.94453 1.89869 1.91950 1.93062 1.93179 1.89517 1.89540 1.89046 1.91950 1.93062 1.93179 1.89517 1.89540 1.89046 3.13969 -0.00148 -3.14135 -1.03771 1.03838 3.13971 -0.00146 -3.14134 1.03838 -1.03770 0.00051 -3.14113 -3.14148 0.00007 3.14119 -0.00088 0.00002 3.14114 0.00050 -3.14113 -3.14148 0.00007 3.14120 -0.00087 0.00002 3.14114 3.14146 0.00032 -0.00010 -3.14123 3.14146 0.00033 -0.00010 -3.14122 -3.13515 -1.04179 1.05365 1.06843 -3.12140 -1.02595 -1.05530 1.03806 3.13351 -3.13514 -1.04178 1.05366 -1.05528 1.03807 3.13352 1.06845 -3.12138 -1.02593 0.00003 0.00003 0.00018 0.00002 0.00018 0.00002 -0.00009 -0.00001 -0.00009 -0.00001 -0.00003 -0.00003 -0.00006 -0.00006 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00011 0.00012 -0.00013 0.00017 -0.00003 -0.00014 0.00017 -0.00004 -0.00002 -0.00010 0.00011 -0.00002 -0.00010 0.00012 -0.00008 0.00007 0.00001 -0.00008 0.00007 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00003 0.00003 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00003 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00011 -0.00011 0.00004 -0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00004 0.00006 0.00003 0.00004 0.00003 0.00006 0.00007 0.00003 0.00003 0.00007 0.00003 0.00003 0.00042 0.00043 0.00001 0.00009 -0.00010 0.00001 0.00010 -0.00010 -0.00006 0.00006 0.00000 -0.00006 0.00006 0.00000 0.00010 0.00000 -0.00011 0.00010 0.00000 -0.00011 0.00012 -0.00001 0.00020 -0.00002 -0.00011 -0.00016 0.00013 0.00020 -0.00001 -0.00011 -0.00002 -0.00016 0.00003 -0.00001 -0.00006 0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00006 0.00002 0.00002 0.00001 0.00133 0.00138 -0.00099 -0.00095 -0.00103 0.00132 0.00137 -0.00100 -0.00104 -0.00096 -0.00001 0.00022 -0.00006 0.00017 -0.00019 -0.00011 -0.00014 -0.00006 -0.00001 0.00022 -0.00006 0.00018 -0.00019 -0.00012 -0.00014 -0.00006 0.00020 0.00012 -0.00003 -0.00011 0.00020 0.00013 -0.00003 -0.00011 0.00031 0.00035 0.00031 0.00026 0.00030 0.00026 0.00057 0.00060 0.00056 0.00032 0.00035 0.00031 0.00057 0.00060 0.00056 0.00026 0.00030 0.00026 0.00043 0.00043 0.00038 0.00009 0.00039 0.00009 -0.00014 -0.00002 -0.00014 -0.00001 -0.00007 -0.00007 -0.00014 -0.00014 -0.00009 -0.00009 -0.00007 -0.00009 -0.00007 -0.00009 -0.00008 -0.00006 -0.00007 -0.00008 -0.00006 -0.00007 -0.00016 -0.00014 -0.00055 0.00053 0.00002 -0.00056 0.00054 0.00002 -0.00004 -0.00036 0.00040 -0.00004 -0.00036 0.00040 -0.00042 0.00026 0.00016 -0.00042 0.00026 0.00016 -0.00026 0.00005 -0.00018 -0.00006 0.00003 0.00041 -0.00026 -0.00018 0.00005 0.00002 -0.00007 0.00041 0.00003 0.00014 -0.00022 0.00001 -0.00007 0.00011 0.00003 0.00013 -0.00022 0.00001 -0.00007 0.00011 0.00205 0.00142 0.00003 -0.00017 0.00024 0.00204 0.00141 0.00002 0.00024 -0.00018 -0.00059 -0.00086 -0.00001 -0.00028 0.00068 0.00103 0.00005 0.00040 -0.00059 -0.00086 -0.00001 -0.00028 0.00067 0.00102 0.00005 0.00039 -0.00004 -0.00037 0.00023 -0.00011 -0.00003 -0.00038 0.00023 -0.00011 -0.00278 -0.00266 -0.00257 -0.00264 -0.00252 -0.00244 -0.00314 -0.00302 -0.00293 -0.00278 -0.00266 -0.00257 -0.00314 -0.00302 -0.00293 -0.00265 -0.00252 -0.00244 0.00032 0.00032 0.00042 0.00008 0.00043 0.00008 -0.00010 -0.00003 -0.00010 -0.00002 -0.00009 -0.00009 -0.00011 -0.00011 -0.00005 -0.00003 -0.00004 -0.00005 -0.00004 -0.00003 0.00000 -0.00003 -0.00004 0.00000 -0.00003 -0.00004 0.00026 0.00029 -0.00054 0.00062 -0.00008 -0.00055 0.00063 -0.00008 -0.00010 -0.00029 0.00039 -0.00010 -0.00029 0.00040 -0.00031 0.00026 0.00005 -0.00031 0.00026 0.00005 -0.00013 0.00004 0.00002 -0.00009 -0.00009 0.00024 -0.00013 0.00002 0.00004 -0.00009 -0.00009 0.00025 0.00006 0.00013 -0.00028 0.00003 -0.00004 0.00012 0.00006 0.00013 -0.00029 0.00003 -0.00004 0.00012 0.00338 0.00280 -0.00096 -0.00112 -0.00079 0.00336 0.00278 -0.00097 -0.00080 -0.00113 -0.00061 -0.00064 -0.00006 -0.00010 0.00049 0.00091 -0.00009 0.00033 -0.00060 -0.00064 -0.00007 -0.00010 0.00048 0.00090 -0.00010 0.00033 0.00016 -0.00025 0.00020 -0.00021 0.00016 -0.00025 0.00020 -0.00022 -0.00246 -0.00231 -0.00226 -0.00238 -0.00222 -0.00218 -0.00257 -0.00241 -0.00237 -0.00246 -0.00231 -0.00226 -0.00257 -0.00241 -0.00237 -0.00238 -0.00223 -0.00218 3.42922 3.42922 2.63588 2.79452 2.63588 2.79453 2.67704 2.68233 2.67704 2.68233 2.65383 2.65383 2.06397 2.06397 2.88286 2.09675 2.09675 2.88286 2.09675 2.09675 2.08837 2.08444 2.08439 2.08837 2.08444 2.08439 2.05453 2.05454 2.05362 2.17471 2.05485 2.05362 2.17472 2.05485 2.08353 2.07147 2.12819 2.08353 2.07147 2.12819 2.10014 2.10960 2.07344 2.10014 2.10960 2.07344 1.86052 1.90739 1.90773 1.94444 1.94413 1.89893 1.86052 1.90773 1.90739 1.94413 1.94444 1.89893 1.91956 1.93074 1.93150 1.89520 1.89535 1.89058 1.91956 1.93074 1.93150 1.89520 1.89535 1.89058 -3.14012 0.00131 3.14088 -1.03883 1.03759 -3.14011 0.00132 3.14087 1.03758 -1.03884 -0.00010 3.14142 -3.14154 -0.00003 -3.14150 0.00004 -0.00007 3.14147 -0.00010 3.14142 -3.14154 -0.00003 -3.14151 0.00004 -0.00007 3.14147 -3.14157 0.00007 0.00010 -3.14144 -3.14157 0.00008 0.00010 -3.14144 -3.13761 -1.04410 1.05139 1.06605 -3.12362 -1.02813 -1.05787 1.03565 3.13114 -3.13760 -1.04409 1.05140 -1.05785 1.03566 3.13115 1.06607 -3.12361 -1.02812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000051 0.007060 0.003033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.080312e-06 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 1 2 3 3 4 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 5 11 6 12 7 9 8 10 10 9 15 16 13 17 18 14 19 20 21 22 23 24 25 26 1.8145 1.8145 1.3946 1.4788 1.3946 1.4788 1.4167 1.4194 1.4167 1.4194 1.4044 1.4044 1.0923 1.0923 1.5256 1.1096 1.1096 1.5256 1.1096 1.1096 1.1051 1.1031 1.103 1.1051 1.1031 1.103 -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 = 0.0|-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 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 5 6 3 3 7 4 4 8 1 1 5 2 2 6 5 5 8 6 6 7 3 3 3 13 13 17 4 4 4 14 14 19 11 11 11 21 21 22 12 12 12 24 24 25 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 7 9 9 8 10 10 5 10 10 6 9 9 8 15 15 7 16 16 13 17 18 17 18 18 14 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 117.7012 117.7002 117.6945 124.5664 117.739 117.695 124.5658 117.7391 119.3833 118.7031 121.9136 119.3834 118.7031 121.9135 120.3474 120.8562 118.7965 120.3473 120.856 118.7967 106.6079 109.2834 109.3034 111.4133 111.3953 108.7869 106.6078 109.3036 109.283 111.3955 111.4135 108.7869 109.9792 110.6161 110.6832 108.5854 108.5983 108.3155 109.9791 110.6161 110.6833 108.5854 108.5983 108.3155 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 11 11 5 5 5 12 12 6 6 6 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 1 1 5 5 2 2 6 6 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 5 11 11 11 6 6 12 12 12 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 9 13 17 18 8 10 14 19 20 1 10 1 10 8 15 8 15 2 9 2 9 7 16 7 16 6 16 6 16 5 15 5 15 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 -180.1091 -0.085 180.014 -59.4563 59.4947 -180.1078 -0.0838 180.0143 59.4949 -59.4559 0.029 180.0268 -179.9935 0.0043 -180.0229 -0.0502 0.0012 179.974 0.0289 180.0266 -179.9934 0.0042 -180.0227 -0.0497 0.0013 179.9743 -180.0078 0.0185 -0.0056 -179.9792 -180.0079 0.0188 -0.0055 -179.9789 -179.6309 -59.6904 60.3698 61.2165 -178.843 -58.7828 -60.4641 59.4765 179.5366 -179.6302 -59.6897 60.3706 -60.4632 59.4773 179.5375 61.2176 -178.8419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.01179999999988 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClClOOC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s5s8;s6s7;s3;s4;s11;s12;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.239921 0.000000 3.006610 5.063292 0.000000 5.063728 3.006793 5.515628 0.000000 2.720183 3.994785 1.363207 4.152533 0.000000 3.995114 2.720325 4.152644 1.363094 2.789657 0.000000 1.725185 4.514803 2.403634 3.650448 1.394936 2.416005 0.000000 4.514762 1.725231 3.650268 2.403552 2.415781 1.394939 2.789730 0.000000 4.012840 2.693648 2.373202 3.670143 1.394796 2.416034 2.416084 1.394779 0.000000 2.694003 4.012979 3.670349 2.373250 2.416088 1.394880 1.394978 2.416075 2.789921 0.000000 4.023311 5.442036 1.425833 6.286133 2.378292 4.957182 3.467929 4.266429 2.957143 4.635337 0.000000 5.442593 4.023752 6.286376 1.425781 4.957344 2.378143 4.266752 3.468002 4.635426 2.957100 6.916320 0.000000 4.433696 6.953167 2.393958 7.617094 3.604684 6.280048 4.437788 5.721638 4.417654 5.737433 1.513785 8.165979 0.000000 6.953648 4.434287 7.617288 2.393855 6.280172 3.604521 5.721903 4.437906 5.737526 4.417565 8.165981 1.513715 9.480526 0.000000 4.875646 2.831835 2.607091 4.553922 2.155721 3.401342 3.401937 2.154824 1.087562 3.877453 2.831970 5.539692 4.305861 6.510022 0.000000 2.832280 4.875891 4.554076 2.607326 3.401331 2.155831 2.154909 3.401948 3.877404 1.087514 5.539504 2.831940 6.509799 4.305777 4.964913 0.000000 4.069457 5.213893 2.087915 5.927098 2.514378 4.674338 3.411678 4.065862 2.961191 4.405016 1.097181 6.369397 2.141437 7.579407 2.980212 5.272696 0.000000 4.955131 5.221442 2.061526 6.581243 2.880246 5.286647 4.172889 4.339431 3.000862 5.219250 1.095447 7.328312 2.148119 8.465266 2.476653 6.211106 1.783244 0.000000 5.221947 4.955370 6.581342 2.061394 5.286610 2.879943 4.339551 4.172747 5.219113 3.000617 7.328199 1.095408 8.465158 2.148048 6.211062 2.476454 6.821456 7.857567 0.000000 5.214507 4.070163 5.927645 2.087954 4.674869 2.514379 4.066419 3.412024 4.405518 2.961234 6.369661 1.097206 7.579613 2.141421 5.273332 2.980057 5.692367 6.821831 1.783187 0.000000 5.392446 7.463976 3.350875 8.325153 4.465098 7.020090 5.341216 6.378749 5.100738 6.572866 2.161550 8.799165 1.093598 10.050026 4.856348 7.358802 2.483097 2.496518 9.163034 8.121880 0.000000 4.779946 7.391098 2.647562 8.137233 3.997866 6.776623 4.870705 6.178990 4.817791 6.220558 2.158413 8.816534 1.095068 10.147024 4.626882 6.996286 3.058617 2.498171 9.087847 8.328046 1.780002 0.000000 3.854392 7.376526 2.657835 7.612634 3.734748 6.304696 4.232428 5.981827 4.783620 5.551161 2.157976 8.036718 1.095092 9.419854 4.903577 6.176257 2.493771 3.062431 8.208681 7.434105 1.779878 1.759207 0.000000 7.464479 5.393179 8.325498 3.350759 7.020358 4.464931 6.379062 5.341418 6.573126 5.100595 8.799347 2.161461 10.050180 1.093600 7.359239 4.856101 8.121888 9.163319 2.496399 2.483053 10.571224 10.784075 9.916367 0.000000 7.391649 4.780382 8.137327 2.647577 6.776618 3.997773 6.179221 4.870754 6.220482 4.817791 8.816439 2.158426 10.146960 1.094985 6.996283 4.627014 8.327727 9.087854 2.498217 3.058627 10.783864 10.734596 10.095905 1.779827 0.000000 7.376938 3.855128 7.612835 2.657714 6.304867 3.734620 5.982118 4.232639 5.551349 4.783563 8.036712 2.157844 9.419841 1.095056 6.176596 4.903498 7.433901 8.208784 3.062297 2.493697 9.916205 10.095953 9.475275 1.779915 1.759094 0.000000 0.7870798 0.3127087 0.2395214 -9.97510 -9.96635 -9.96632 -9.95430 -9.95429 -9.92288 -9.92284 -9.88781 -9.88780 -9.19146 -9.19144 -7.01705 -7.01703 -7.00340 -7.00339 -7.00251 -7.00250 -0.99493 -0.99372 -0.84041 -0.82114 -0.76503 -0.72614 -0.70358 -0.68030 -0.65221 -0.60265 -0.56954 -0.56769 -0.53581 -0.49421 -0.48476 -0.47700 -0.44054 -0.43643 -0.42053 -0.40857 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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 -100.71070 -100.71068 -18.78503 -18.78501 -9.97513 -9.97510 -9.96635 -9.96632 -9.95430 -9.95429 -9.92288 -9.92284 -9.88781 -9.88780 -9.19146 -9.19144 -7.01705 -7.01703 -7.00340 -7.00339 -7.00251 -7.00250 -0.99493 -0.99372 -0.84041 -0.82114 -0.76503 -0.72614 -0.70358 -0.68030 -0.65221 -0.60265 -0.56954 -0.56769 -0.53581 -0.49421 -0.48476 -0.47700 -0.44054 -0.43643 -0.42053 -0.40857 -0.40546 -0.39340 -0.37595 -0.37197 -0.35115 -0.35037 -0.34616 -0.34071 -0.32847 -0.32832 -0.29938 -0.29665 -0.27877 -0.27366 -0.26782 -0.25371 -0.23358 -0.22444 -0.19937 -0.05689 -0.03861 0.00308 0.02271 0.06636 0.08288 0.08966 0.09928 0.10151 0.10353 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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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|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 0.74382 1.22404 0.97443 1.00975 1.09005 0.91791 1.79858 1.78785 1.80230 0.22711 0.22807 0.22756 0.87649 0.73944 0.91557 0.83298 0.62200 0.95825 0.74382 1.22404 0.97443 1.00975 1.09004 0.91792 1.79858 1.78784 1.80230 0.22711 0.22807 0.22756 0.87658 0.73934 0.91557 0.83313 0.62190 0.95827 1.13217 0.85954 0.93270 0.89250 1.02775 1.30534 1.15417 0.20081 0.41505 0.34150 1.13217 0.85954 0.93270 0.89247 1.02776 1.30532 1.15425 0.20070 0.41499 0.34155 1.17431 0.81395 0.77009 0.23369 0.78840 0.94753 0.84956 -0.01764 -0.31040 0.18835 1.17431 0.81395 0.77009 0.23365 0.78844 0.94752 0.84956 -0.01773 -0.31025 0.18835 1.17431 0.81387 0.73995 0.70805 0.92135 0.83547 0.85905 0.13611 -0.02386 0.26534 1.17431 0.81387 0.73996 0.70802 0.92142 0.83544 0.85908 0.13604 -0.02391 0.26533 1.17429 0.81402 0.74894 0.51114 0.91213 0.94206 0.80107 0.03600 0.14956 0.23591 1.17429 0.81402 0.74893 0.51122 0.91204 0.94204 0.80106 0.03610 0.14950 0.23598 1.17436 0.81423 0.74990 0.58027 0.90045 0.90642 0.80689 0.07032 0.13776 0.10509 1.17436 0.81423 0.74990 0.58025 0.90042 0.90640 0.80699 0.07028 0.13773 0.10513 1.17419 0.81431 0.72796 0.67472 0.87623 0.92615 0.93318 0.12996 0.20551 0.21856 1.17419 0.81431 0.72797 0.67469 0.87626 0.92617 0.93321 0.12995 0.20550 0.21858 0.51168 0.22077 0.51170 0.22076 0.51960 0.27477 0.52314 0.26903 0.52315 0.26900 0.51959 0.27478 0.51196 0.27844 0.51194 0.25558 0.51168 0.25458 0.51196 0.27844 0.51197 0.25552 0.51170 0.25455 0.0012 0.0009 -3.0169 3.0169 -89.1128 -96.0072 -97.1221 10.8920 0.0014 -0.0006 4.9679 -1.9265 -3.0414 10.8920 0.0014 -0.0006 0.0419 0.0087 -2.0878 0.0013 0.0107 -34.1109 0.0024 0.0010 0.2071 -1.8838 -3825.8520 -1433.4330 -309.2194 221.0496 0.0153 160.6511 0.0006 0.0103 0.0068 -891.5512 -709.1102 -300.4412 -0.0038 -0.0031 54.1427 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 0 223.01179999999988 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClClOOC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s5s8;s6s7;s3;s4;s11;s12;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.417558 0.000000 2.975342 5.266806 0.000000 5.266791 2.975355 5.656738 0.000000 2.796766 4.109828 1.394624 4.263146 0.000000 4.109824 2.796769 4.263149 1.394620 2.870559 0.000000 1.814499 4.603104 2.405920 3.754902 1.416684 2.449795 0.000000 4.603102 1.814500 3.754912 2.405924 2.449797 1.416685 2.788706 0.000000 4.105812 2.777133 2.491201 3.710920 1.419444 2.466347 2.427703 1.404396 0.000000 2.777131 4.105813 3.710919 2.491189 2.466347 1.419441 1.404396 2.427703 2.820508 0.000000 4.447369 5.427107 1.478756 6.515570 2.459486 5.168270 3.752653 4.294889 2.890790 4.925545 0.000000 5.427053 4.447384 6.515538 1.478756 5.168239 2.459468 4.294847 3.752645 4.925528 2.890748 7.568330 0.000000 4.995979 6.951509 2.409085 7.930092 3.720449 6.555077 4.807290 5.785252 4.387121 6.117314 1.525574 8.888351 0.000000 6.951454 4.996013 7.930071 2.409083 6.555057 3.720436 5.785215 4.807295 6.117311 4.387082 8.888370 1.525574 10.265527 0.000000 4.986091 2.872900 2.778911 4.560614 2.190487 3.441506 3.430360 2.154810 1.092267 3.912380 2.578244 5.874920 4.093948 6.960786 0.000000 2.872902 4.986092 4.560613 2.778892 3.441508 2.190484 2.154813 3.430360 3.912382 1.092268 5.874935 2.578188 6.960783 4.093889 5.004427 0.000000 4.961893 5.104302 2.121689 6.448008 2.743106 5.164908 4.073332 4.168623 2.830879 5.103387 1.109567 7.581451 2.189639 8.829750 2.333679 6.095763 0.000000 4.963810 5.103815 2.121951 6.449435 2.743695 5.166127 4.074916 4.168936 2.830555 5.105127 1.109575 7.583938 2.189420 8.832106 2.331355 6.097727 1.804238 0.000000 5.103763 4.963808 6.449389 2.121952 5.166086 2.743677 4.168890 4.074896 5.105095 2.830518 7.583922 1.109575 8.832067 2.189422 6.097695 2.331317 7.757379 7.547508 0.000000 5.104219 4.961905 6.447952 2.121683 5.164857 2.743076 4.168557 4.073315 5.103356 2.830813 7.581424 1.109566 8.829702 2.189642 6.095737 2.333588 7.541772 7.757369 1.804238 0.000000 6.088587 7.368266 3.382271 8.679244 4.590067 7.336281 5.784700 6.418362 5.017942 7.040424 2.168124 9.731825 1.105118 11.056169 4.504962 7.937077 2.537846 2.532729 9.718326 9.716681 0.000000 4.854382 7.428560 2.656521 8.191512 3.984864 6.811589 4.904220 6.163908 4.806671 6.247435 2.174662 9.059685 1.103058 10.471035 4.639246 7.011069 3.105392 2.535020 8.867534 9.045073 1.793059 0.000000 4.863065 7.429882 2.663165 8.195373 3.990302 6.815911 4.910866 6.166937 4.809727 6.253258 2.175491 9.063930 1.103032 10.474747 4.640744 7.017560 2.531916 3.105878 9.052139 8.869514 1.793184 1.788329 0.000000 7.368192 6.088619 8.679207 3.382268 7.336248 4.590050 6.418312 5.784699 7.040412 5.017894 9.731828 2.168122 11.056148 1.105118 7.937071 4.504890 9.716715 9.718348 2.532724 2.537855 11.897004 11.211852 11.216836 0.000000 7.428524 4.854401 8.191501 2.656513 6.811575 3.984852 6.163883 4.904220 6.247431 4.806644 9.059715 2.174662 10.471049 1.103058 7.011068 4.639207 9.045129 8.867584 2.535027 3.105394 11.211890 10.637417 10.789601 1.793060 0.000000 7.429828 4.863129 8.195368 2.663172 6.815906 3.990299 6.166907 4.910890 6.253275 4.809692 9.063970 2.175492 10.474769 1.103033 7.017588 4.640679 8.869583 9.052199 3.105881 2.531915 11.216881 10.789609 10.643331 1.793183 1.788329 0.000000 0.7286559 0.3025048 0.2149436 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 33224 LenC2= 5929 LenP2D= 18861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.50D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 171 171 171 171 171 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1457.65257242091 -1457.72965608783 -0.077083666916 -1457.89958961952 -0.169933531689 -1457.90084655586 -0.001256936339 -1457.91049788254 -0.009651326682 -1457.91067025928 -0.000172376740 -1457.91068288537 -0.000012626087 -1457.91082239712 -0.000139511755 -1457.91082266019 -0.000000263066 -1457.91082267667 -0.000000016480 -1457.91082282640 -0.000000149737 -1457.91082282841 -0.000000002010 -1457.91082282868 -0.000000000264 -1457.91082282871 -0.000000000035 -1457.91082282870 0.000000000011 -1457.91082283 15 1.453847976259e+03 -5.638714978419e+03 1.628314611215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.75465436e-04 3.65007885e-04 -1.18694359e+00 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 17 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.023475656 0.033802324 -0.000311673 0.023492798 -0.033785634 -0.000314544 -0.016632253 0.024162776 0.020418893 0.016669086 -0.024184547 0.020400807 0.003816973 -0.010339339 -0.000532672 -0.003946592 0.010388937 -0.000500767 0.018469800 -0.011904457 0.001351854 -0.018309615 0.011859064 0.001379121 0.007723103 -0.006371236 0.001205786 -0.007872451 0.006311599 0.001215023 -0.014542130 -0.013239647 -0.018111374 0.014540636 0.013268893 -0.018118450 -0.004027266 0.005167431 0.004559225 0.004037901 -0.005162096 0.004501673 -0.002521015 -0.003194217 0.000216310 0.002542619 0.003222102 0.000217380 0.006857905 -0.000366754 -0.004925283 -0.000071952 -0.010174716 -0.000706628 0.000079214 0.010204481 -0.000703385 -0.006849785 0.000359000 -0.004910271 -0.002999499 -0.004012401 -0.005134095 -0.003929005 -0.001873706 0.004431001 0.000975838 0.005422388 -0.002479640 0.002996638 0.004002664 -0.005142243 0.003943699 0.001880386 0.004488653 -0.000968992 -0.005443296 -0.002494702 0.033802324 0.011066706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1457.93896139793 -1457.93921017198 -0.000248774056 -1457.93920883753 0.000001334456 -1457.93921138660 -0.000002549070 -1457.93937927534 -0.000167888742 -1457.93937947617 -0.000000200828 -1457.93937938654 0.000000089626 -1457.93937953809 -0.000000151545 -1457.93937954252 -0.000000004437 -1457.93937954258 -0.000000000057 -1457.93937954258 0.000000000004 -1457.93937954260 -0.000000000021 -1457.93937954 12 1.452752548931e+03 -5.577640991830e+03 1.598586447892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 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 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|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 0.74383 1.22402 0.97472 1.01001 1.09050 0.92478 1.80009 1.78481 1.80251 0.22735 0.22877 0.22786 0.89135 0.69468 0.91461 0.89143 0.61979 0.97711 0.74383 1.22402 0.97472 1.01001 1.09050 0.92478 1.80009 1.78481 1.80251 0.22735 0.22877 0.22786 0.89135 0.69468 0.91461 0.89143 0.61979 0.97711 1.13234 0.85932 0.94702 0.90577 0.98153 1.13401 1.31160 0.19170 0.31405 0.46782 1.13234 0.85932 0.94702 0.90577 0.98154 1.13401 1.31160 0.19171 0.31404 0.46782 1.17437 0.81400 0.77052 0.26000 0.77701 0.93559 0.84335 -0.03664 -0.20342 0.19228 1.17437 0.81400 0.77052 0.26000 0.77701 0.93559 0.84335 -0.03664 -0.20342 0.19228 1.17440 0.81390 0.73152 0.76395 0.91591 0.77921 0.86157 0.10910 -0.04551 0.25810 1.17440 0.81390 0.73152 0.76395 0.91591 0.77920 0.86157 0.10910 -0.04551 0.25811 1.17428 0.81410 0.74572 0.50873 0.90728 0.92481 0.81605 -0.01424 0.14070 0.27220 1.17428 0.81410 0.74572 0.50873 0.90728 0.92481 0.81605 -0.01424 0.14070 0.27220 1.17443 0.81420 0.74850 0.61259 0.83661 0.77673 0.96542 0.05003 0.09192 0.17558 1.17443 0.81420 0.74850 0.61259 0.83662 0.77672 0.96542 0.05004 0.09192 0.17558 1.17421 0.81433 0.72520 0.69240 0.85946 0.92151 0.93992 0.12215 0.19504 0.23751 1.17421 0.81433 0.72520 0.69241 0.85946 0.92151 0.93992 0.12215 0.19504 0.23751 0.51124 0.21238 0.51124 0.21238 0.51441 0.27340 0.51442 0.27357 0.51442 0.27357 0.51441 0.27340 0.50730 0.28450 0.50799 0.25633 0.50808 0.25640 0.50730 0.28450 0.50799 0.25633 0.50808 0.25640 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 Cl Cl O O C C C C C C C C C C H H H H H H H H H H H H -0.028203 -0.028204 -0.245176 -0.245171 0.472934 0.472942 -0.362161 -0.362155 -0.289624 -0.289619 -0.246012 -0.246015 -0.681743 -0.681745 0.276379 0.276380 0.212196 0.212003 0.212005 0.212196 0.208204 0.235678 0.235514 0.208204 0.235679 0.235514 0.00000 -1.48852980e-05 9.64234172e-06 -2.22871037e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0057 0.0057 -77.6290 -99.8870 -98.2167 17.4858 0.0003 0.0004 14.2819 -7.9761 -6.3058 17.4858 0.0003 0.0004 -0.0139 -0.0041 112.0263 -0.0046 0.0011 29.4566 -0.0053 -0.0017 38.0133 -6.6397 -3963.4786 -1696.0371 -213.1346 244.7995 -0.0386 114.2314 0.0159 -0.0475 0.0161 -991.8601 -763.1376 -325.0495 0.0081 -0.0155 29.2522 0 -1457.9393795 5.703E-9 6.459E-5 10.6182383,-5.9300052,-4.6882332,13.0002507,0.0002584,0.0003124 C01 [X(C10H12Cl2O2)] -0.0000149 0.0000096 -0.0022287 @ 0.000005527 0.000033660 -0.000003761 -0.000005662 -0.000033008 -0.000003768 -0.000123220 0.000088373 0.000012775 0.000124800 -0.000088583 0.000013166 0.000197984 -0.000036451 -0.000059798 -0.000200330 0.000034776 -0.000059349 -0.000026964 -0.000228602 0.000015152 0.000027248 0.000229307 0.000015244 -0.000022192 -0.000126262 0.000033556 0.000021118 0.000127920 0.000033500 -0.000008680 -0.000065359 -0.000022861 0.000010377 0.000064292 -0.000023664 0.000010616 -0.000027520 0.000034014 -0.000010312 0.000028098 0.000034047 0.000062259 0.000030784 -0.000018488 -0.000063723 -0.000031492 -0.000018213 -0.000033861 0.000017037 0.000019999 -0.000019950 0.000067576 0.000004685 0.000020108 -0.000067961 0.000004688 0.000034867 -0.000016688 0.000019979 -0.000000133 0.000015889 -0.000027255 -0.000013896 -0.000031756 -0.000007610 0.000028077 -0.000009034 0.000019411 0.000000338 -0.000015998 -0.000027237 0.000013858 0.000031944 -0.000007727 -0.000028257 0.000009059 0.000019518 223.01179999999988 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClClOOC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s5s8;s6s7;s3;s4;s11;s12;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000105746 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.01179999999988 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClClOOC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s5s8;s6s7;s3;s4;s11;s12;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6321.inp" -scrdir="/scratch/" chk=000105746-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000105746 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 35 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 3 0 0 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 (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| 0.000268 0.000075 0.007136 0.003308 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.868848e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.3626324320 180 408 180 61 61 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 26 26 26 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 0 223.01179999999988 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClClOOC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s5s8;s6s7;s3;s4;s11;s12;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.417557 0.000000 2.975342 5.266806 0.000000 5.266791 2.975355 5.656738 0.000000 2.796766 4.109828 1.394624 4.263146 0.000000 4.109823 2.796769 4.263149 1.394620 2.870558 0.000000 1.814499 4.603103 2.405920 3.754902 1.416684 2.449794 0.000000 4.603102 1.814500 3.754912 2.405923 2.449797 1.416685 2.788706 0.000000 4.105811 2.777133 2.491202 3.710920 1.419444 2.466347 2.427704 1.404396 0.000000 2.777131 4.105813 3.710919 2.491189 2.466347 1.419442 1.404395 2.427704 2.820508 0.000000 4.447369 5.427107 1.478757 6.515571 2.459487 5.168270 3.752653 4.294890 2.890791 4.925546 0.000000 5.427053 4.447383 6.515537 1.478756 5.168238 2.459468 4.294847 3.752644 4.925527 2.890748 7.568330 0.000000 4.995979 6.951509 2.409085 7.930093 3.720449 6.555078 4.807291 5.785252 4.387121 6.117315 1.525574 8.888351 0.000000 6.951454 4.996013 7.930072 2.409083 6.555057 3.720436 5.785215 4.807295 6.117311 4.387083 8.888371 1.525574 10.265528 0.000000 4.986091 2.872900 2.778911 4.560614 2.190487 3.441506 3.430360 2.154811 1.092267 3.912381 2.578244 5.874920 4.093948 6.960787 0.000000 2.872901 4.986091 4.560612 2.778892 3.441508 2.190483 2.154812 3.430360 3.912382 1.092268 5.874935 2.578187 6.960784 4.093889 5.004426 0.000000 4.961892 5.104301 2.121690 6.448008 2.743106 5.164908 4.073333 4.168624 2.830880 5.103387 1.109567 7.581450 2.189640 8.829751 2.333678 6.095762 0.000000 4.963810 5.103815 2.121951 6.449436 2.743696 5.166128 4.074917 4.168936 2.830555 5.105127 1.109575 7.583938 2.189420 8.832106 2.331355 6.097728 1.804238 0.000000 5.103762 4.963808 6.449389 2.121952 5.166085 2.743677 4.168889 4.074896 5.105095 2.830518 7.583922 1.109576 8.832067 2.189422 6.097695 2.331317 7.757379 7.547508 0.000000 5.104219 4.961905 6.447952 2.121683 5.164857 2.743075 4.168556 4.073314 5.103356 2.830813 7.581424 1.109566 8.829703 2.189642 6.095737 2.333588 7.541772 7.757369 1.804238 0.000000 6.088587 7.368266 3.382271 8.679245 4.590068 7.336281 5.784701 6.418363 5.017943 7.040425 2.168124 9.731826 1.105118 11.056170 4.504962 7.937077 2.537847 2.532729 9.718326 9.716681 0.000000 4.854382 7.428560 2.656521 8.191512 3.984865 6.811589 4.904221 6.163908 4.806671 6.247435 2.174662 9.059684 1.103058 10.471035 4.639246 7.011069 3.105393 2.535019 8.867534 9.045073 1.793060 0.000000 4.863065 7.429882 2.663165 8.195373 3.990302 6.815911 4.910867 6.166937 4.809727 6.253257 2.175490 9.063930 1.103033 10.474747 4.640744 7.017560 2.531916 3.105878 9.052138 8.869514 1.793184 1.788329 0.000000 7.368192 6.088618 8.679207 3.382268 7.336248 4.590050 6.418311 5.784699 7.040412 5.017894 9.731828 2.168122 11.056148 1.105117 7.937071 4.504890 9.716715 9.718348 2.532724 2.537855 11.897005 11.211852 11.216835 0.000000 7.428524 4.854401 8.191501 2.656513 6.811576 3.984853 6.163883 4.904220 6.247431 4.806645 9.059715 2.174663 10.471050 1.103058 7.011069 4.639207 9.045130 8.867585 2.535028 3.105394 11.211890 10.637418 10.789601 1.793060 0.000000 7.429829 4.863129 8.195368 2.663172 6.815906 3.990300 6.166908 4.910891 6.253275 4.809692 9.063971 2.175493 10.474770 1.103033 7.017589 4.640680 8.869583 9.052200 3.105882 2.531915 11.216882 10.789609 10.643331 1.793183 1.788328 0.000000 C10H12Cl2O2 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 0 223.01179999999988 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClClOOC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s5s8;s6s7;s3;s4;s11;s12;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7286560 0.3025048 0.2149436 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= 6786 NPrTT= 33224 LenC2= 5929 LenP2D= 18861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.50D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 171 171 171 171 171 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1457.71085520231 -1457.77878195915 -0.067926756834 -1457.92990964490 -0.151127685748 -1457.92881467195 0.001094972943 -1457.93578021208 -0.006965540126 -1457.93910277454 -0.003322562461 -1457.93911756883 -0.000014794291 -1457.93934487445 -0.000227305615 -1457.93934503860 -0.000000164157 -1457.93934506151 -0.000000022908 -1457.93934519603 -0.000000134522 -1457.93934521004 -0.000000014005 -1457.93934521018 -0.000000000142 -1457.93934521021 -0.000000000033 -1457.93934521023 -0.000000000018 -1457.93934521 15 1.452752835397e+03 -5.577641598658e+03 1.598586785619e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773593. IVT= 118618 IEndB= 118618 NGot= 2818572288 MDV= 2685763476 LenX= 2685763476 LenY= 2685730635 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662833. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.96D-15 1.23D-09 XBig12= 3.31D+02 1.18D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.96D-15 1.23D-09 XBig12= 1.48D+02 3.15D+00. 78 vectors produced by pass 2 Test12= 8.96D-15 1.23D-09 XBig12= 6.77D-01 1.57D-01. 78 vectors produced by pass 3 Test12= 8.96D-15 1.23D-09 XBig12= 5.72D-04 3.33D-03. 57 vectors produced by pass 4 Test12= 8.96D-15 1.23D-09 XBig12= 4.91D-08 3.91D-05. 12 vectors produced by pass 5 Test12= 8.96D-15 1.23D-09 XBig12= 6.92D-12 3.85D-07. 2 vectors produced by pass 6 Test12= 8.96D-15 1.23D-09 XBig12= 2.35D-15 6.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 383 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.284 6.483 154.677 -0.003 -0.001 71.280 317.037 35.109 297.728 -0.006 -0.003 109.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT766S Fri Aug 4 08:27:42 2017 -100.70276 -100.70276 -18.79985 -18.79985 -9.98122 -9.98120 -9.97015 -9.97013 -9.96473 -9.96472 -9.92767 -9.92764 -9.89789 -9.89789 -9.18162 -9.18161 -7.00770 -7.00770 -6.99363 -6.99363 -6.99299 -6.99299 -0.97919 -0.97815 -0.81923 -0.79153 -0.74789 -0.72047 -0.70440 -0.68091 -0.65063 -0.60258 -0.57211 -0.55194 -0.53715 -0.49236 -0.48092 -0.46159 -0.43871 -0.43670 -0.41782 -0.39650 -0.39246 -0.38037 -0.37461 -0.35666 -0.35154 -0.34992 -0.34844 -0.34262 -0.32917 -0.31845 -0.29501 -0.29473 -0.29445 -0.28075 -0.26543 -0.26310 -0.24857 -0.22461 -0.18540 -0.05392 -0.03067 -0.02676 -0.00984 0.04521 0.05831 0.08005 0.08651 0.09207 0.09228 0.09330 0.14048 0.14876 0.14900 0.15619 0.15728 0.16590 0.16954 0.17036 0.17872 0.17892 0.18907 0.19492 0.20630 0.22192 0.24701 0.25738 0.26449 0.26526 0.26663 0.27653 0.28346 0.28690 0.30477 0.30645 0.30955 0.33576 0.33834 0.35202 0.36154 0.36165 0.38123 0.38756 0.38959 0.39374 0.39711 0.40687 0.44099 0.44447 0.45838 0.45874 0.50937 0.52209 0.52975 0.55138 0.56406 0.56677 0.61521 0.63120 0.66256 0.67544 0.69511 0.70405 0.73818 0.75034 0.78488 0.82226 0.82534 0.82662 0.83009 0.86903 0.86909 0.90836 0.91763 0.94951 0.95125 0.99545 1.01015 1.03031 1.03583 1.06450 1.06888 1.07323 1.07446 1.07622 1.07812 1.09527 1.16662 1.17305 1.19785 1.26829 1.27106 1.28206 1.31605 1.40532 1.74999 1.83234 5.87718 5.88050 5.90910 5.91449 5.91546 5.92046 8.82284 8.86014 22.23974 22.49065 22.49273 22.50155 22.59104 22.62193 22.62322 22.64169 22.69275 22.77394 41.54079 41.57320 217.72417 217.76631 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 Cl Cl O O C C C C C C C C C C H H H H H H H H H H H H -0.028168 -0.028169 -0.245156 -0.245152 0.473066 0.473074 -0.362275 -0.362269 -0.289582 -0.289577 -0.246054 -0.246057 -0.681707 -0.681710 0.276300 0.276302 0.212192 0.212000 0.212002 0.212193 0.208194 0.235671 0.235507 0.208194 0.235672 0.235507 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 Cl Cl O O C C C C C C C C C C -0.028168 -0.028169 -0.245156 -0.245152 0.473066 0.473074 -0.362275 -0.362269 -0.013282 -0.013275 0.178139 0.178138 -0.002334 -0.002337 0.00000 -1.78193067e-05 -8.85874934e-06 2.22810613e-03 1.98284195e+02 6.48313354e+00 1.54676911e+02 -3.31150580e-03 -1.28355679e-03 7.12798381e+01 -5.4827 -4.4821 0.0015 0.0017 0.0025 7.2390 34.2352 73.2968 88.1206 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.2351 73.2943 88.1206 98.5713 102.8862 104.4735 113.7678 179.8623 181.0629 233.2286 234.6165 239.3850 249.2334 272.8303 311.3882 314.2234 375.0391 430.3383 442.7550 519.9203 520.7752 604.3412 635.3692 688.8004 692.9437 750.1233 816.8197 821.4179 840.2410 848.4525 848.5812 909.1002 950.0386 1032.7084 1038.6467 1050.6664 1115.7504 1115.8210 1135.2467 1135.3203 1186.8215 1242.0930 1264.0772 1264.0880 1279.9632 1338.2077 1356.6556 1370.8771 1394.3552 1400.7668 1402.8332 1459.4277 1459.4343 1467.6219 1477.1228 1481.1814 1488.5624 1495.2624 1552.8036 1618.5975 2955.5916 2955.9834 2999.6246 2999.7193 3015.1000 3015.1796 3097.1377 3097.1430 3109.7019 3109.7372 3177.8448 3179.7736 3.9106 4.2104 11.2487 3.6252 1.5672 1.6456 5.5391 13.2443 6.3282 1.2027 1.2551 5.9167 5.4736 3.6550 3.8849 20.2899 11.1885 5.0100 3.0335 8.4048 5.1621 5.3253 9.5362 6.8323 2.5891 4.4296 1.4164 1.1736 1.2886 1.3108 3.6597 3.5670 5.3513 2.8173 3.0190 2.8459 2.1837 2.2584 1.4353 1.4355 2.3225 1.4717 1.1396 1.1402 3.9243 8.9871 1.5542 1.3524 2.2843 1.2686 1.6891 1.0394 1.0394 1.6705 1.0538 1.1761 1.0816 1.3701 8.1119 8.6724 1.0552 1.0553 1.0362 1.0362 1.1078 1.1078 1.0989 1.0989 1.1014 1.1014 1.0909 1.0917 0.0027 0.0133 0.0515 0.0208 0.0098 0.0106 0.0422 0.2524 0.1222 0.0385 0.0407 0.1998 0.2003 0.1603 0.2219 1.1803 0.9272 0.5466 0.3504 1.3386 0.8249 1.1459 2.2682 1.9099 0.7325 1.4685 0.5568 0.4666 0.5360 0.5559 1.5527 1.7369 2.8457 1.7703 1.9189 1.8510 1.6017 1.6567 1.0899 1.0902 1.9275 1.3378 1.0729 1.0735 3.7880 9.4823 1.6854 1.4974 2.6167 1.4666 1.9584 1.3043 1.3043 2.1200 1.3546 1.5202 1.4121 1.8048 11.5240 13.3864 5.4311 5.4327 5.4935 5.4938 5.9338 5.9340 6.2106 6.2107 6.2754 6.2756 6.4906 6.5033 2.5811 0.0001 0.3493 2.5812 6.1703 0.0004 0.0001 1.4065 1.3301 0.0000 2.1045 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