Gaussian 09 GINC-KIMIK2068 CBGUSER 000103400 EM64L-G09RevD.01 29-Jul-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 230.98919999999987 0 1 AuxInfo=1/0/N:13,11,9,10,7,8,14,12,1,2,6,5,3,4/E:(9,10)/CRV:7.3,11.1/rA:26ClClOOOO1CCCCCCCC3HHHHHHHHHHHH/rB:;;;;;s3;s3s4;s7;s5s8;s7;s1s2s4;s9;s5s6s12;s7;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24814.inp" -scrdir="/scratch/" chk=000103400.chk nprocshared=4 mem=3GB #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 000103400 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 16 16 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 15.9949146 15.9949146 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 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 13 12 12 7 8 8 12 10 14 14 9 11 15 10 16 13 17 18 19 20 21 22 23 14 24 25 26 1.7913 1.7922 1.4249 1.4209 1.4194 1.4066 1.4348 1.3572 1.2289 1.5301 1.5229 1.0987 1.511 1.0983 1.523 1.097 1.0961 1.095 1.0963 1.0956 1.0946 1.0945 1.528 1.0944 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 10 3 3 3 9 9 11 3 3 3 4 4 10 7 7 7 13 13 17 5 5 5 8 8 19 7 7 7 21 21 22 1 1 1 2 2 4 9 9 9 24 24 25 5 5 6 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 8 12 14 9 11 15 11 15 15 4 10 16 10 16 16 13 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 2 4 14 4 14 14 24 25 26 25 26 26 6 12 12 111.4019 112.7955 119.8881 109.1247 108.8454 110.4857 111.2235 107.7268 109.4334 110.7628 108.5333 111.5671 107.1758 109.1959 109.4979 112.2606 109.7793 109.9344 107.9316 109.33 107.4693 110.4989 107.941 108.2171 110.6622 112.0029 107.3658 110.8383 111.3408 111.1804 106.5434 108.5892 108.179 108.4762 108.2162 106.7715 107.3676 105.5823 119.9934 111.4842 110.9341 110.0996 108.3524 107.7881 108.0597 120.9333 116.0954 122.9707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 12 12 12 8 8 8 14 14 14 10 10 3 3 3 11 11 11 15 15 15 3 3 3 9 9 9 15 15 15 3 3 3 4 4 4 16 16 16 7 7 7 17 17 17 18 18 18 1 1 2 2 4 4 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 7 7 7 8 8 8 8 8 8 12 12 12 10 10 10 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 9 11 15 4 10 16 3 10 16 1 2 14 8 19 20 6 12 13 17 18 13 17 18 13 17 18 21 22 23 21 22 23 21 22 23 5 19 20 5 19 20 5 19 20 24 25 26 24 25 26 24 25 26 5 6 5 6 5 6 149.48 -88.9721 31.2137 -90.4425 152.1584 31.4253 -175.4786 -57.2505 61.2738 -98.6906 144.4054 24.0411 -37.0709 -158.2032 85.8943 -177.0862 2.6555 -58.2794 61.7691 179.7886 -178.3737 -58.3252 59.6943 61.7025 -178.249 -60.2295 -57.3377 61.0746 -178.2209 62.9219 -178.6659 -57.9613 -178.1719 -59.7596 60.9449 -175.5208 -56.0185 63.7459 64.8119 -175.6858 -55.9214 -53.5165 65.9858 -174.2498 62.6603 -58.1937 -177.76 -58.456 -179.31 61.1237 -175.064 64.082 -55.4844 128.8543 -51.4098 -115.8262 63.9097 5.4236 -174.8404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 156 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= 6108 LenP2D= 19680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.03D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00364 0.00458 0.00463 0.00626 0.01324 0.01348 0.01636 0.03523 0.03934 0.04285 0.04851 0.04985 0.05045 0.05385 0.05528 0.05584 0.05615 0.05724 0.05977 0.06588 0.07254 0.07884 0.08460 0.09793 0.11453 0.11614 0.11768 0.12342 0.14709 0.15955 0.15990 0.15997 0.16002 0.16052 0.16071 0.16320 0.16749 0.17489 0.19221 0.20008 0.20765 0.21240 0.21996 0.23293 0.24931 0.24974 0.26400 0.29299 0.29387 0.29709 0.30246 0.30447 0.31855 0.33832 0.33954 0.34045 0.34108 0.34142 0.34206 0.34230 0.34285 0.34287 0.34308 0.34315 0.34835 0.35236 0.41004 0.42776 0.45044 0.52103 0.91771 RFO step: Lambda=-1.69964315D-07. 1 2 3 0.00145724 0.00000170 0.00000000 0.00000321 0.00000285 0.00000285 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 A45 A46 A47 A48 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 3.72115 3.48454 2.86843 2.62842 2.93970 2.62282 2.81576 2.65145 2.33305 2.90087 2.89914 2.09486 2.87672 2.09708 2.91408 2.09282 2.09381 2.07936 2.08496 2.08630 2.08879 2.08835 2.94743 2.08464 2.08957 2.08735 2.01507 1.97175 2.13624 1.84010 1.89954 1.86538 1.98971 1.92110 1.94104 1.87579 1.91023 2.01037 1.84061 1.82382 1.98938 1.97874 1.88764 1.88016 1.92600 1.92348 1.86356 1.94942 1.83023 1.89602 1.94791 1.91397 1.92438 1.92978 1.95289 1.91849 1.89320 1.89207 1.87557 1.88521 1.91906 1.79842 1.88803 1.93409 2.03325 1.93138 1.94103 1.93525 1.88030 1.89089 1.88298 2.09425 2.01668 2.17093 2.64887 -1.49307 0.60483 -1.37529 2.91736 0.64894 3.12697 -1.11951 0.98310 -1.20873 3.01947 0.82798 -0.61731 -2.72984 1.49601 -2.91928 0.27526 -1.16770 0.97404 2.98231 3.03314 -1.10830 0.89997 0.83821 2.97995 -1.29496 -1.08485 1.02755 3.11000 0.96351 3.07591 -1.12483 -3.13529 -1.02289 1.05956 2.97520 -1.26535 0.87234 0.96206 3.00469 -1.14080 -1.02824 1.01439 -3.13110 1.00305 -1.08619 3.10180 -1.11734 3.07660 0.98141 3.11194 1.02270 -1.07250 1.71903 -1.36699 -2.55144 0.64572 -0.38335 2.81382 -0.00001 0.00003 0.00008 -0.00001 0.00000 -0.00006 0.00000 0.00008 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00008 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00038 0.00043 0.00045 0.00008 -0.00024 -0.00067 0.00045 0.00014 -0.00002 -0.00005 -0.00012 -0.00005 0.00000 0.00004 -0.00002 -0.00001 -0.00003 -0.00008 -0.00001 0.00000 -0.00001 -0.00001 -0.00012 0.00001 -0.00001 0.00000 -0.00014 -0.00002 -0.00075 -0.00009 -0.00020 -0.00010 0.00016 0.00012 0.00008 0.00018 -0.00014 -0.00003 0.00003 -0.00009 0.00007 -0.00002 -0.00005 0.00016 -0.00007 0.00001 -0.00003 -0.00013 -0.00010 -0.00005 0.00012 0.00003 0.00012 0.00002 -0.00004 0.00007 -0.00006 -0.00002 0.00002 0.00001 -0.00031 -0.00041 0.00013 -0.00029 0.00079 0.00003 0.00004 0.00002 0.00001 -0.00009 -0.00002 0.00002 -0.00009 0.00008 -0.00102 -0.00100 -0.00107 0.00086 0.00081 0.00086 0.00075 0.00068 0.00074 -0.00099 -0.00090 -0.00122 -0.00186 -0.00188 -0.00194 0.00171 0.00112 -0.00061 -0.00075 -0.00073 -0.00040 -0.00053 -0.00051 -0.00072 -0.00086 -0.00084 0.00000 -0.00009 -0.00004 -0.00015 -0.00024 -0.00019 0.00020 0.00012 0.00017 0.00128 0.00115 0.00142 0.00113 0.00100 0.00126 0.00118 0.00105 0.00131 -0.00010 -0.00016 -0.00017 0.00004 -0.00003 -0.00004 0.00011 0.00004 0.00003 0.00007 -0.00055 -0.00026 -0.00088 0.00029 -0.00032 0.00025 -0.00012 0.00006 -0.00003 -0.00001 0.00012 -0.00017 0.00017 -0.00003 -0.00003 -0.00001 0.00002 -0.00012 0.00000 0.00007 0.00002 -0.00005 0.00005 0.00001 0.00001 0.00002 0.00000 0.00006 -0.00002 -0.00002 0.00003 -0.00027 0.00009 -0.00027 -0.00007 -0.00013 -0.00004 0.00009 0.00009 0.00004 0.00018 0.00026 -0.00005 -0.00014 0.00021 -0.00044 0.00007 0.00008 -0.00009 -0.00003 -0.00005 0.00002 -0.00034 0.00026 0.00013 -0.00001 0.00016 -0.00021 0.00006 0.00000 0.00000 -0.00008 0.00000 0.00001 -0.00012 0.00013 -0.00018 0.00014 0.00018 -0.00018 -0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00049 -0.00050 -0.00054 -0.00070 -0.00076 -0.00034 -0.00043 -0.00012 -0.00058 0.00001 0.00000 -0.00023 -0.00200 -0.00197 -0.00192 0.00151 0.00175 -0.00013 -0.00006 -0.00004 0.00004 0.00010 0.00012 -0.00017 -0.00010 -0.00008 -0.00014 -0.00020 -0.00018 -0.00027 -0.00033 -0.00031 -0.00004 -0.00009 -0.00008 0.00133 0.00144 0.00128 0.00107 0.00118 0.00103 0.00113 0.00123 0.00108 -0.00003 -0.00005 -0.00006 -0.00016 -0.00018 -0.00019 -0.00013 -0.00016 -0.00017 -0.00061 -0.00036 -0.00077 -0.00051 -0.00055 -0.00030 0.00063 0.00031 0.00051 0.00004 -0.00025 -0.00055 0.00028 0.00031 -0.00005 -0.00008 -0.00014 -0.00004 -0.00013 0.00004 0.00004 0.00001 -0.00007 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00006 -0.00001 -0.00003 0.00002 -0.00041 0.00007 -0.00101 -0.00016 -0.00034 -0.00014 0.00024 0.00022 0.00012 0.00036 0.00011 -0.00008 -0.00011 0.00013 -0.00037 0.00005 0.00003 0.00008 -0.00010 -0.00005 -0.00001 -0.00047 0.00016 0.00007 0.00011 0.00020 -0.00008 0.00008 -0.00004 0.00007 -0.00014 -0.00001 0.00003 -0.00010 -0.00018 -0.00059 0.00027 -0.00012 0.00063 0.00000 0.00007 0.00003 0.00004 -0.00011 -0.00003 0.00002 -0.00008 0.00007 -0.00151 -0.00149 -0.00161 0.00016 0.00005 0.00052 0.00032 0.00056 0.00015 -0.00097 -0.00090 -0.00145 -0.00386 -0.00384 -0.00386 0.00322 0.00287 -0.00074 -0.00082 -0.00077 -0.00036 -0.00043 -0.00039 -0.00089 -0.00096 -0.00092 -0.00014 -0.00029 -0.00022 -0.00042 -0.00056 -0.00050 0.00017 0.00002 0.00009 0.00262 0.00259 0.00270 0.00221 0.00218 0.00229 0.00231 0.00228 0.00239 -0.00012 -0.00022 -0.00024 -0.00012 -0.00021 -0.00024 -0.00003 -0.00012 -0.00014 -0.00055 -0.00091 -0.00103 -0.00139 -0.00026 -0.00062 3.72178 3.48484 2.86894 2.62846 2.93945 2.62226 2.81603 2.65176 2.33300 2.90079 2.89900 2.09483 2.87659 2.09712 2.91412 2.09284 2.09373 2.07934 2.08495 2.08630 2.08880 2.08833 2.94737 2.08462 2.08955 2.08737 2.01466 1.97183 2.13523 1.83994 1.89920 1.86523 1.98996 1.92132 1.94117 1.87614 1.91035 2.01030 1.84050 1.82395 1.98901 1.97879 1.88767 1.88023 1.92590 1.92344 1.86355 1.94896 1.83039 1.89609 1.94803 1.91416 1.92430 1.92986 1.95284 1.91857 1.89307 1.89206 1.87561 1.88510 1.91889 1.79783 1.88830 1.93398 2.03388 1.93138 1.94110 1.93527 1.88033 1.89078 1.88295 2.09427 2.01660 2.17100 2.64737 -1.49456 0.60321 -1.37513 2.91741 0.64946 3.12729 -1.11895 0.98325 -1.20970 3.01856 0.82654 -0.62118 -2.73368 1.49214 -2.91607 0.27813 -1.16845 0.97323 2.98154 3.03278 -1.10873 0.89959 0.83732 2.97899 -1.29588 -1.08499 1.02727 3.10978 0.96309 3.07535 -1.12533 -3.13512 -1.02287 1.05964 2.97782 -1.26277 0.87504 0.96427 3.00687 -1.13851 -1.02593 1.01667 -3.12871 1.00292 -1.08641 3.10156 -1.11746 3.07639 0.98118 3.11191 1.02258 -1.07263 1.71848 -1.36791 -2.55247 0.64433 -0.38361 2.81319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000019 0.007402 0.001458 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.679157e-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 1 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 13 12 12 7 8 8 12 10 14 14 9 11 15 10 16 13 17 18 19 20 21 22 23 14 24 25 26 1.9691 1.8439 1.5179 1.3909 1.5556 1.3879 1.49 1.4031 1.2346 1.5351 1.5342 1.1086 1.5223 1.1097 1.5421 1.1075 1.108 1.1004 1.1033 1.104 1.1053 1.1051 1.5597 1.1031 1.1058 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 7 8 10 3 3 3 9 9 11 3 3 3 4 4 10 7 7 7 13 13 17 5 5 5 8 8 19 7 7 7 21 21 22 1 1 1 2 2 4 9 9 9 24 24 25 5 5 6 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 8 12 14 9 11 15 11 15 15 4 10 16 10 16 16 13 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 2 4 14 4 14 14 24 25 26 25 26 26 6 12 12 115.4548 112.9731 122.3976 105.4301 108.8353 106.8781 114.0022 110.0708 111.2137 107.4746 109.4482 115.186 105.4593 104.4972 113.9829 113.3737 108.1538 107.725 110.3516 110.2075 106.7741 111.6938 104.8645 108.6339 111.6072 109.6622 110.2591 110.5682 111.8922 109.9216 108.4726 108.4079 107.4623 108.0144 109.9543 103.0419 108.1763 110.8155 116.4966 110.6599 111.213 110.8815 107.7331 108.34 107.8866 119.9915 115.5473 124.3852 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 7 12 12 12 8 8 8 14 14 14 10 10 3 3 3 11 11 11 15 15 15 3 3 3 9 9 9 15 15 15 3 3 3 4 4 4 16 16 16 7 7 7 17 17 17 18 18 18 1 1 2 2 4 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 7 7 7 8 8 8 8 8 8 12 12 12 10 10 10 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 9 11 15 4 10 16 3 10 16 1 2 14 8 19 20 6 12 13 17 18 13 17 18 13 17 18 21 22 23 21 22 23 21 22 23 5 19 20 5 19 20 5 19 20 24 25 26 24 25 26 24 25 26 5 6 5 6 5 151.7693 -85.5465 34.6539 -78.7984 167.1525 37.1818 179.1623 -64.1433 56.3275 -69.2553 173.0026 47.44 -35.3695 -156.4084 85.7148 -167.2626 15.771 -66.9046 55.8084 170.874 173.7861 -63.5009 51.5647 48.0256 170.7386 -74.1958 -62.1573 58.8745 178.19 55.205 176.2367 -64.4478 -179.639 -58.6073 60.7082 170.4663 -72.4995 49.9814 55.1218 172.1559 -65.3632 -58.9138 58.1203 -179.3988 57.4703 -62.2344 177.72 -64.0189 176.2764 56.2308 178.3008 58.5961 -61.4494 98.4931 -78.323 -146.1868 36.997 -21.9641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.98919999999987 AuxInfo=1/0/N:13,11,9,10,7,8,14,12,1,2,6,5,3,4/E:(9,10)/CRV:7.3,11.1/rA:26ClClOOOO1CCCCCCCC3HHHHHHHHHHHH/rB:;;;;;s3;s3s4;s7;s5s8;s7;s1s2s4;s9;s5s6s12;s7;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.907864 0.000000 4.578091 4.805164 0.000000 2.600473 2.587594 2.337403 0.000000 3.745558 3.618359 3.648000 2.830449 0.000000 3.026955 3.106526 5.373601 3.668561 2.250993 0.000000 4.805278 5.653299 1.424886 3.085741 4.706599 6.202492 0.000000 3.407749 3.806011 1.420905 1.419361 2.420783 3.973247 2.350931 0.000000 5.931323 6.455359 2.408335 4.063119 6.004161 7.503835 1.530095 3.620983 0.000000 4.178816 3.934419 2.380576 2.358927 1.434754 3.548040 3.610507 1.511047 4.787849 0.000000 5.594281 6.780298 2.398190 4.204209 5.081834 6.708520 1.522882 3.112812 2.519410 4.074766 0.000000 1.791284 1.792245 3.601803 1.406589 2.449690 2.426668 4.331452 2.353742 5.425944 2.747907 5.252849 0.000000 5.807438 5.850788 2.903209 3.854366 6.233322 7.512324 2.535047 3.923625 1.523045 5.073199 3.881902 5.215335 0.000000 2.668880 2.649159 4.159595 2.542034 1.357194 1.228928 5.052872 2.775044 6.323887 2.416847 5.640081 1.527961 6.347693 0.000000 4.019285 5.263294 2.081663 2.794491 4.741592 5.867789 1.098731 2.428916 2.138260 3.897533 2.154018 3.902546 2.764933 4.801452 0.000000 3.130110 4.330144 2.091025 2.060539 2.624496 3.917781 2.446970 1.098253 3.926407 2.144113 2.815379 2.621466 4.472375 2.872933 2.279501 0.000000 6.778541 7.063924 2.677932 4.691700 6.303674 8.028583 2.163457 4.064053 1.096979 4.967840 2.749024 6.072158 2.133498 6.818142 3.052790 4.468361 0.000000 6.390824 7.243529 3.356807 4.855851 6.844467 8.230153 2.164739 4.444828 1.096053 5.704699 2.761908 6.154690 2.150844 7.094626 2.469052 4.542250 1.768212 0.000000 5.052760 5.025169 2.615321 3.320559 2.055598 4.289807 3.742375 2.156390 4.924060 1.095017 3.823852 3.778139 5.473667 3.277309 4.233846 2.526637 4.922527 5.805731 0.000000 4.729225 3.764160 2.696242 2.609070 2.060037 3.973481 4.087699 2.174008 5.000654 1.096270 4.757088 3.063108 5.039410 2.883484 4.459727 3.071699 5.076062 6.016307 1.765632 0.000000 6.453203 7.329391 2.647102 4.786033 5.366398 7.230640 2.169480 3.576046 2.799468 4.224630 1.095625 5.878639 4.200776 6.132294 3.071328 3.483604 2.578804 3.157097 3.750609 4.785099 0.000000 5.165609 6.570626 2.683193 4.098631 4.480650 6.032801 2.175015 2.898461 3.479647 3.705458 1.094636 4.906236 4.701170 5.061720 2.505687 2.298082 3.764216 3.763231 3.392972 4.575143 1.755451 0.000000 6.107567 7.561817 3.356874 4.997911 6.054866 7.525105 2.172881 4.052420 2.764665 5.122145 1.094460 6.025470 4.196208 6.505439 2.510794 3.633393 3.081002 2.554926 4.897062 5.819325 1.778412 1.773024 0.000000 5.712140 5.264417 2.622445 3.454006 5.703469 7.055167 2.825828 3.592901 2.176801 4.509579 4.219114 4.809809 1.094447 5.874325 3.184187 4.370884 2.475732 3.071573 4.971829 4.275704 4.406998 4.925831 4.767002 0.000000 5.147733 5.406438 3.256781 3.576467 6.219830 7.194839 2.782665 3.942212 2.170036 5.242852 4.204277 4.816315 1.094580 6.105354 2.562074 4.372682 3.056013 2.524872 5.793120 5.293516 4.758321 4.889060 4.433999 1.774909 0.000000 6.821098 6.756777 3.910048 4.910617 7.288497 8.576052 3.480759 5.001151 2.159567 6.092131 4.674461 6.256149 1.094627 7.413919 3.745941 5.552649 2.472599 2.457290 6.445736 5.978854 4.880520 5.592213 4.845902 1.768616 1.771775 0.000000 0.8659535 0.3272799 0.2981565 -18.78930 -10.09397 -10.07039 -10.04473 -9.99028 -9.96698 -9.90102 -9.89933 -9.87907 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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|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 -100.72800 -100.72336 -18.84664 -18.83450 -18.80670 -18.78930 -10.09397 -10.07039 -10.04473 -9.99028 -9.96698 -9.90102 -9.89933 -9.87907 -9.20845 -9.20426 -7.03496 -7.03024 -7.02007 -7.01941 -7.01622 -7.01536 -1.08230 -1.04720 -0.99539 -0.98710 -0.85473 -0.78218 -0.75954 -0.72279 -0.67520 -0.66008 -0.65268 -0.58882 -0.56005 -0.55603 -0.53000 -0.50961 -0.47722 -0.46263 -0.45740 -0.44816 -0.41204 -0.40868 -0.40047 -0.39227 -0.38313 -0.38094 -0.37236 -0.35243 -0.33781 -0.32400 -0.31907 -0.31560 -0.30735 -0.30445 -0.29299 -0.29141 -0.28366 -0.27996 -0.27089 -0.25417 -0.25201 -0.10060 -0.05427 0.01535 0.01698 0.04424 0.06666 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-0.24200 -0.22831 0.15192 0.52690 0.07081 -0.86958 -0.04182 -0.13705 -0.74404 -0.13592 0.41314 0.06112 -0.09957 0.17306 -0.56343 -0.07744 0.52299 -0.56147 -0.40823 2.00405 -0.48663 -1.03490 -0.45439 -0.82517 0.64813 -0.43480 0.06986 -0.09362 -0.02263 0.03874 0.03601 -0.33520 0.00701 -0.00320 -0.00507 -0.00483 0.00911 -0.01355 -0.02239 -0.02435 -0.01322 -0.01480 0.02450 -0.09766 -0.04210 -0.05296 -0.01759 0.10739 -0.00046 0.00407 0.01505 0.02749 -0.00416 -0.00516 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 0.74386 1.22398 0.97462 1.01102 1.09242 0.90150 1.80336 1.80096 1.78359 0.22684 0.22717 0.22887 0.93623 0.90394 0.67986 0.93555 0.89824 0.48750 0.74387 1.22397 0.97491 1.01040 1.09679 0.90367 1.79939 1.79245 1.79572 0.22706 0.22809 0.22763 0.88655 0.79309 0.83732 0.84464 0.71985 0.74704 1.13231 0.85938 0.94105 0.91746 0.95806 1.33927 1.14931 0.14373 0.47288 0.32674 1.13235 0.85926 0.94869 0.87676 0.99789 1.11858 1.33149 0.13917 0.26338 0.42453 1.13230 0.85935 0.95245 0.85419 1.06813 1.18084 1.21065 0.21185 0.32680 0.36567 1.13256 0.85908 0.98517 0.84097 1.04968 1.27839 1.04323 0.19993 0.41389 0.33695 1.17439 0.81404 0.74856 0.51025 0.84874 0.92221 0.80302 0.03277 0.04614 0.06766 1.17439 0.81402 0.76027 0.52001 0.78739 0.77780 0.97773 0.00378 0.07146 0.13377 1.17425 0.81420 0.72722 0.60341 0.87872 0.88747 0.91598 0.14171 0.08607 0.16266 1.17430 0.81409 0.75205 0.60405 0.71428 0.98693 0.93533 0.05776 0.19306 0.11098 1.17421 0.81427 0.72823 0.67795 0.92184 0.88522 0.92698 0.20672 0.14493 0.22203 1.17451 0.81380 0.72460 0.85127 0.79607 0.88975 0.81728 0.16451 0.19405 0.14042 1.17420 0.81436 0.72562 0.67649 0.92702 0.87833 0.92293 0.20219 0.14797 0.21667 1.17446 0.81409 0.79751 0.14169 0.87558 0.83703 0.78234 0.04684 0.08796 0.12640 0.52321 0.26479 0.52067 0.24652 0.51603 0.27519 0.51659 0.28079 0.51227 0.22935 0.51140 0.22857 0.51146 0.25676 0.51657 0.27415 0.51197 0.26462 0.51225 0.24551 0.51475 0.27466 0.51536 0.26893 -5.1987 1.5301 -0.0994 5.4201 -108.8198 -98.7798 -94.5361 -3.6805 6.2228 0.3683 -8.1079 1.9321 6.1758 -3.6805 6.2228 0.3683 -139.6499 68.6268 25.0894 -24.2610 3.7915 10.8311 -14.6591 23.8220 10.1120 -1.2443 -3597.2189 -1058.7509 -584.2510 87.4296 69.9092 111.5441 3.5826 22.3764 8.5277 -765.2603 -661.7020 -270.3676 -9.8363 5.2748 42.9581 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 0 230.98919999999987 AuxInfo=1/0/N:13,11,9,10,7,8,14,12,1,2,6,5,3,4/E:(9,10)/CRV:7.3,11.1/rA:26ClClOOOO1CCCCCCCC3HHHHHHHHHHHH/rB:;;;;;s3;s3s4;s7;s5s8;s7;s1s2s4;s9;s5s6s12;s7;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.086012 0.000000 4.444972 4.992234 0.000000 2.769356 2.631188 2.377817 0.000000 3.578785 4.018919 3.694682 2.824821 0.000000 3.350247 3.112036 5.456174 3.640030 2.285759 0.000000 4.682044 5.541187 1.517907 3.097137 4.949651 6.477744 0.000000 3.273032 4.087539 1.390898 1.555623 2.492887 4.151950 2.460380 0.000000 5.999302 6.294877 2.429072 4.035855 6.064896 7.583415 1.535073 3.662346 0.000000 4.033778 4.494525 2.379483 2.449449 1.490033 3.646221 3.778668 1.522293 4.787434 0.000000 5.166663 6.684411 2.482203 4.217910 5.503338 7.181853 1.534159 3.196835 2.574107 4.361253 0.000000 1.969150 1.843938 3.620579 1.387934 2.507768 2.476277 4.327612 2.455955 5.385231 2.901002 5.249490 0.000000 6.118126 5.659917 3.004304 3.844391 6.188917 7.408939 2.571509 4.022172 1.542065 5.052351 3.948441 5.175464 0.000000 2.774244 2.806573 4.222743 2.508123 1.403087 1.234599 5.261515 2.921746 6.371549 2.535578 5.993457 1.559715 6.272512 0.000000 3.951845 4.845235 2.123681 2.691591 4.947375 6.120999 1.108554 2.540170 2.180214 4.033247 2.193928 3.791319 2.739264 4.964362 0.000000 2.694460 4.376740 2.116553 2.125030 2.804736 4.259537 2.649855 1.109725 4.100587 2.218595 2.956795 2.627939 4.672777 3.116926 2.544441 0.000000 6.708376 6.990864 2.595064 4.604788 6.232210 7.975869 2.154604 3.974094 1.107475 4.826885 2.833097 5.971495 2.189142 6.751344 3.076468 4.510222 0.000000 6.535343 7.029177 3.389036 4.883865 7.005760 8.458321 2.149360 4.539952 1.107995 5.765889 2.733385 6.173811 2.187690 7.256060 2.583548 4.786643 1.778320 0.000000 4.682195 5.543791 2.770324 3.437919 2.066924 4.346447 4.097410 2.182154 5.137583 1.100350 4.322463 3.867207 5.659593 3.348857 4.538360 2.576137 5.006222 6.062545 0.000000 4.813585 4.598325 2.569214 2.712280 2.118506 4.034363 4.070813 2.159848 4.759549 1.103315 4.879287 3.327449 4.789066 3.006986 4.406187 3.116313 4.689962 5.824918 1.807991 0.000000 6.047776 7.443662 2.750157 4.867958 5.818483 7.718457 2.182341 3.662239 2.804473 4.538873 1.104023 5.954092 4.277332 6.518146 3.109635 3.591896 2.616411 3.012816 4.297218 4.951195 0.000000 4.547964 6.488213 2.743781 4.108565 5.007575 6.632602 2.199999 2.972852 3.535171 4.061629 1.105341 4.902623 4.766474 5.506009 2.554619 2.394102 3.816977 3.774941 3.931624 4.797186 1.792755 0.000000 5.660817 7.268172 3.448299 4.963800 6.485721 8.016088 2.174919 4.145280 2.866358 5.408748 1.105107 5.962109 4.249776 6.852072 2.537989 3.805715 3.272760 2.578396 5.409048 5.924859 1.791834 1.782173 0.000000 5.836232 5.061909 2.657186 3.272932 5.435274 6.653671 2.817759 3.540864 2.189808 4.336130 4.283373 4.593613 1.103142 5.545179 3.017210 4.387788 2.563283 3.105932 5.031054 3.911739 4.555759 4.952988 4.817446 0.000000 5.727387 5.201476 3.493379 3.743896 6.382479 7.308805 2.864139 4.240188 2.198778 5.428062 4.255149 4.943833 1.105755 6.233218 2.586611 4.748240 3.113423 2.536117 6.142121 5.276783 4.817703 4.970643 4.403163 1.784007 0.000000 7.208954 6.560698 3.959908 4.889425 7.158307 8.391120 3.526005 5.059318 2.193698 5.980794 4.760898 6.209477 1.104577 7.273910 3.780569 5.745478 2.517674 2.548718 6.545109 5.598073 4.939831 5.676641 4.961088 1.789924 1.786910 0.000000 0.7905401 0.3199443 0.2970823 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= 178 178 178 178 178 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 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= 6099 LenP2D= 19546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.20D-03 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= 176 177 177 177 178 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1531.72850528106 -1531.03423646121 0.694268819850 -1531.89392428762 -0.859687826415 -1531.93442742285 -0.040503135228 -1532.04906919504 -0.114641772193 -1532.08325372244 -0.034184527392 -1532.08538961646 -0.002135894028 -1532.08563036414 -0.000240747678 -1532.08563851848 -0.000008154337 -1532.08564115521 -0.000002636731 -1532.08602472076 -0.000383565554 -1532.08602382538 0.000000895380 -1532.08602515875 -0.000001333364 -1532.08602532296 -0.000000164213 -1532.08602535244 -0.000000029479 -1532.08602535400 -0.000000001563 -1532.08602535408 -0.000000000075 -1532.08602535406 0.000000000013 -1532.08602535411 -0.000000000041 -1532.08602535 19 1.527897397325e+03 -6.076909553404e+03 1.787678219651e+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= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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. -2.04534521e+00 6.01968862e-01 -3.90894800e-02 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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002236843 -0.010449822 -0.043417363 0.012388072 -0.024405633 0.023094212 0.030979534 -0.002429446 0.021144493 0.001352609 -0.032073820 0.008481450 0.013211195 0.024561960 0.000786262 0.014068705 0.001275062 -0.005015788 -0.037328058 -0.002459895 -0.023942187 -0.015582838 0.036596380 0.011856873 0.003347385 -0.002056526 0.007375271 -0.021730609 0.010443101 0.017224451 0.000105957 0.005717492 -0.002696303 -0.005278863 -0.002885367 0.004940103 -0.001298146 -0.005139838 0.002085357 0.005972204 0.002236516 -0.001338763 0.005003283 -0.005617101 -0.003975282 -0.000604520 0.002960076 -0.010808470 -0.003381057 0.007240691 0.002252662 -0.002758551 0.001941621 -0.006603150 0.001287743 0.004622222 -0.002492989 -0.003440446 -0.005720830 0.004323027 -0.003960876 0.001592825 0.004850551 0.005872369 0.003773088 -0.005009451 -0.003753834 -0.000526507 -0.005056089 0.004331358 0.000988516 0.003231664 0.004049224 -0.005475327 -0.003428794 -0.005088684 -0.004709435 0.002138255 0.043417363 0.012572828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1532.11389264510 -1532.11391777989 -0.000025134789 -1532.11391457167 0.000003208224 -1532.11391863359 -0.000004061921 -1532.11391868219 -0.000000048606 -1532.11391870206 -0.000000019865 -1532.11391870654 -0.000000004485 -1532.11391870667 -0.000000000122 -1532.11391870671 -0.000000000045 -1532.11391871 9 1.526772358774e+03 -6.020518149456e+03 1.760496601363e+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= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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. (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 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 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 0.74387 1.22398 0.97473 1.01166 1.08723 0.92105 1.80236 1.80114 1.78303 0.22768 0.22779 0.22996 0.91445 0.89864 0.65922 0.97993 0.94499 0.59404 0.74388 1.22396 0.97508 1.01045 1.10011 0.90850 1.80142 1.78267 1.80245 0.22711 0.22914 0.22712 0.90964 0.66535 0.92203 0.91015 0.54474 0.92378 1.13237 0.85934 0.94496 0.91887 0.96901 1.29064 1.16155 0.15833 0.45752 0.36345 1.13249 0.85916 0.95732 0.89858 1.02454 1.08986 1.27782 0.18043 0.30940 0.41642 1.13242 0.85928 0.95651 0.87680 1.03129 1.13857 1.24090 0.23014 0.32245 0.42252 1.13259 0.85905 0.98788 0.84369 1.05801 1.23182 1.07071 0.19119 0.40752 0.36014 1.17454 0.81399 0.75247 0.54556 0.81971 0.90358 0.79157 0.02947 0.04907 0.05826 1.17456 0.81392 0.76584 0.54070 0.77759 0.72228 0.98429 -0.00792 0.07718 0.14061 1.17429 0.81423 0.72684 0.62047 0.87402 0.88785 0.90247 0.13412 0.10016 0.14618 1.17440 0.81411 0.75226 0.61974 0.67041 0.98362 0.94226 0.05260 0.18791 0.12114 1.17423 0.81432 0.72626 0.69412 0.91925 0.88720 0.91324 0.21266 0.15469 0.19922 1.17480 0.81375 0.73889 0.82266 0.80116 0.82116 0.76423 0.10499 0.15439 0.17411 1.17424 0.81438 0.72457 0.68871 0.92431 0.87118 0.91313 0.21433 0.14923 0.20674 1.17459 0.81411 0.80194 0.17659 0.87734 0.80098 0.76748 0.03108 0.10264 0.11915 0.51537 0.26227 0.50928 0.24413 0.51069 0.27640 0.51111 0.29158 0.50936 0.23976 0.50739 0.23584 0.50785 0.26223 0.51054 0.27232 0.50668 0.26751 0.50853 0.25070 0.50999 0.27872 0.51074 0.27374 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 O O C C C C C C C C H H H H H H H H H H H H -0.025753 0.092429 -0.256039 -0.146025 -0.210880 -0.142600 0.061767 0.010952 -0.380613 -0.318455 -0.695197 -0.370139 -0.680811 0.334107 0.222361 0.246586 0.212912 0.197309 0.250875 0.256768 0.229915 0.217141 0.225808 0.240774 0.211285 0.215525 0.00000 -2.56426552e+00 7.58888589e-01 -1.60187658e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5177 1.9289 -0.0407 6.7973 -108.9734 -96.0327 -96.3798 -1.8555 3.8527 -1.3808 -8.5114 4.4292 4.0822 -1.8555 3.8527 -1.3808 -150.7612 57.7708 58.3355 -19.4997 6.3036 3.2420 -21.5571 22.1339 18.5965 -3.4444 -3597.8230 -1028.9011 -724.0807 102.7905 37.8183 101.4678 -9.0095 61.1786 -16.7857 -749.9747 -687.8998 -300.9010 -28.2847 11.8900 43.6500 0 -1532.1139187 8.604E-9 3.739E-5 -6.3280466,3.2930324,3.0350142,-1.3795003,2.8644109,-1.0265662 C01 [X(C8H12Cl2O4)] -2.5642655 0.7588886 -0.0160188 @ 0.000004731 -0.000005363 -0.000001670 0.000023664 -0.000028490 -0.000009385 0.000036863 0.000078311 0.000071408 0.000061883 0.000010964 0.000000552 -0.000030071 0.000106173 -0.000036610 -0.000027353 -0.000018041 0.000027842 -0.000087355 -0.000047846 -0.000123958 -0.000028333 -0.000067857 0.000006632 0.000015747 0.000032152 -0.000007197 0.000030348 -0.000056286 -0.000015702 0.000011021 -0.000021701 0.000029586 -0.000101517 0.000025335 0.000031482 0.000011971 -0.000011281 -0.000002538 0.000054722 -0.000076147 -0.000104406 0.000010923 0.000012619 0.000008318 0.000022794 0.000027977 0.000002233 -0.000003186 -0.000002341 0.000018685 0.000015645 0.000004353 0.000023153 -0.000023089 0.000000637 0.000035384 0.000016148 0.000003972 -0.000000754 0.000002559 0.000012533 0.000001018 -0.000002120 0.000011398 0.000005870 -0.000000256 0.000005508 0.000010363 -0.000006610 0.000001148 0.000003479 -0.000008254 0.000003617 0.000010887 -0.000000874 -0.000001344 0.000015328 230.98919999999987 AuxInfo=1/0/N:13,11,9,10,7,8,14,12,1,2,6,5,3,4/E:(9,10)/CRV:7.3,11.1/rA:26ClClOOOO1CCCCCCCC3HHHHHHHHHHHH/rB:;;;;;s3;s3s4;s7;s5s8;s7;s1s2s4;s9;s5s6s12;s7;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000103400 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H12Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.98919999999987 0 1 AuxInfo=1/0/N:13,11,9,10,7,8,14,12,1,2,6,5,3,4/E:(9,10)/CRV:7.3,11.1/rA:26ClClOOOO1CCCCCCCC3HHHHHHHHHHHH/rB:;;;;;s3;s3s4;s7;s5s8;s7;s1s2s4;s9;s5s6s12;s7;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1720.inp" -scrdir="/scratch/" chk=000103400-Freq.chk nprocshared=4 mem=3GB #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 000103400 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 16 16 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 15.9949146 15.9949146 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| 0.000314 0.000056 0.108537 0.031376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.831155e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1201.1352273113 180 408 180 63 63 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 0 230.98919999999987 AuxInfo=1/0/N:13,11,9,10,7,8,14,12,1,2,6,5,3,4/E:(9,10)/CRV:7.3,11.1/rA:26ClClOOOO1CCCCCCCC3HHHHHHHHHHHH/rB:;;;;;s3;s3s4;s7;s5s8;s7;s1s2s4;s9;s5s6s12;s7;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.086012 0.000000 4.444971 4.992235 0.000000 2.769356 2.631188 2.377817 0.000000 3.578785 4.018919 3.694682 2.824822 0.000000 3.350247 3.112036 5.456174 3.640030 2.285759 0.000000 4.682045 5.541187 1.517907 3.097137 4.949651 6.477744 0.000000 3.273032 4.087539 1.390898 1.555623 2.492887 4.151950 2.460381 0.000000 5.999302 6.294876 2.429072 4.035854 6.064896 7.583415 1.535072 3.662346 0.000000 4.033778 4.494525 2.379483 2.449449 1.490033 3.646221 3.778668 1.522293 4.787433 0.000000 5.166663 6.684411 2.482203 4.217910 5.503338 7.181853 1.534159 3.196836 2.574107 4.361252 0.000000 1.969150 1.843938 3.620578 1.387934 2.507768 2.476278 4.327611 2.455954 5.385230 2.901002 5.249490 0.000000 6.118126 5.659917 3.004305 3.844391 6.188917 7.408940 2.571509 4.022172 1.542065 5.052352 3.948441 5.175464 0.000000 2.774244 2.806574 4.222743 2.508124 1.403087 1.234600 5.261515 2.921746 6.371548 2.535578 5.993457 1.559715 6.272512 0.000000 3.951845 4.845235 2.123681 2.691590 4.947375 6.121000 1.108554 2.540171 2.180213 4.033247 2.193928 3.791318 2.739264 4.964362 0.000000 2.694459 4.376740 2.116553 2.125031 2.804736 4.259537 2.649855 1.109725 4.100587 2.218595 2.956795 2.627939 4.672778 3.116926 2.544441 0.000000 6.708375 6.990863 2.595064 4.604787 6.232210 7.975869 2.154604 3.974094 1.107475 4.826884 2.833096 5.971494 2.189142 6.751343 3.076467 4.510222 0.000000 6.535343 7.029177 3.389037 4.883865 7.005761 8.458322 2.149360 4.539952 1.107996 5.765889 2.733385 6.173811 2.187690 7.256060 2.583548 4.786643 1.778320 0.000000 4.682196 5.543792 2.770323 3.437920 2.066924 4.346448 4.097410 2.182154 5.137583 1.100351 4.322463 3.867207 5.659593 3.348858 4.538360 2.576137 5.006222 6.062546 0.000000 4.813585 4.598325 2.569214 2.712280 2.118507 4.034364 4.070813 2.159848 4.759548 1.103316 4.879287 3.327449 4.789066 3.006987 4.406187 3.116314 4.689961 5.824918 1.807992 0.000000 6.047776 7.443662 2.750157 4.867958 5.818483 7.718457 2.182341 3.662239 2.804473 4.538873 1.104023 5.954092 4.277332 6.518146 3.109635 3.591896 2.616410 3.012817 4.297218 4.951195 0.000000 4.547964 6.488212 2.743780 4.108565 5.007575 6.632602 2.199999 2.972852 3.535171 4.061628 1.105341 4.902622 4.766473 5.506009 2.554619 2.394101 3.816977 3.774941 3.931624 4.797185 1.792755 0.000000 5.660816 7.268172 3.448299 4.963800 6.485721 8.016089 2.174919 4.145281 2.866358 5.408748 1.105107 5.962108 4.249776 6.852072 2.537989 3.805715 3.272760 2.578396 5.409048 5.924859 1.791835 1.782174 0.000000 5.836231 5.061909 2.657186 3.272932 5.435274 6.653671 2.817759 3.540863 2.189807 4.336129 4.283373 4.593612 1.103142 5.545179 3.017209 4.387788 2.563283 3.105932 5.031053 3.911738 4.555759 4.952987 4.817446 0.000000 5.727387 5.201476 3.493379 3.743896 6.382479 7.308805 2.864139 4.240188 2.198777 5.428062 4.255150 4.943833 1.105754 6.233218 2.586611 4.748240 3.113422 2.536117 6.142122 5.276783 4.817704 4.970643 4.403163 1.784007 0.000000 7.208955 6.560699 3.959908 4.889425 7.158308 8.391120 3.526005 5.059319 2.193698 5.980795 4.760898 6.209477 1.104577 7.273910 3.780569 5.745479 2.517674 2.548717 6.545109 5.598073 4.939831 5.676641 4.961088 1.789925 1.786910 0.000000 C8H12Cl2O4 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 0 230.98919999999987 AuxInfo=1/0/N:13,11,9,10,7,8,14,12,1,2,6,5,3,4/E:(9,10)/CRV:7.3,11.1/rA:26ClClOOOO1CCCCCCCC3HHHHHHHHHHHH/rB:;;;;;s3;s3s4;s7;s5s8;s7;s1s2s4;s9;s5s6s12;s7;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7905400 0.3199443 0.2970823 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= 6099 LenP2D= 19546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.20D-03 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= 178 178 178 178 178 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1531.77346557568 -1531.05340386834 0.720061707344 -1531.74154019384 -0.688136325507 -1532.09101281110 -0.349472617260 -1532.09671711738 -0.005704306272 -1532.11160894836 -0.014891830982 -1532.11332172921 -0.001712780857 -1532.11367278619 -0.000351056973 -1532.11374845718 -0.000075670991 -1532.11376495655 -0.000016499375 -1532.11382579941 -0.000060842859 -1532.11382511343 0.000000685988 -1532.11382611959 -0.000001006163 -1532.11382616333 -0.000000043739 -1532.11382626706 -0.000000103736 -1532.11382626970 -0.000000002635 -1532.11382626984 -0.000000000146 -1532.11382626988 -0.000000000032 -1532.11382626989 -0.000000000015 -1532.11382627 19 1.526772639752e+03 -6.020518601691e+03 1.760496908358e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662819. 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= 9.10D-15 1.23D-09 XBig12= 1.74D+02 4.35D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.10D-15 1.23D-09 XBig12= 1.15D+02 1.57D+00. 78 vectors produced by pass 2 Test12= 9.10D-15 1.23D-09 XBig12= 3.90D-01 1.58D-01. 78 vectors produced by pass 3 Test12= 9.10D-15 1.23D-09 XBig12= 4.42D-04 2.83D-03. 53 vectors produced by pass 4 Test12= 9.10D-15 1.23D-09 XBig12= 1.35D-07 3.24D-05. 5 vectors produced by pass 5 Test12= 9.10D-15 1.23D-09 XBig12= 1.02D-11 2.78D-07. 3 vectors produced by pass 6 Test12= 9.10D-15 1.23D-09 XBig12= 2.11D-15 5.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 373 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.379 11.675 113.283 0.530 -2.884 107.088 233.614 31.812 190.841 9.340 -6.555 197.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1159.200S 2017-07-29T21:55:24.000+02:00 -100.72491 -100.70708 -18.83970 -18.83683 -18.81575 -18.79185 -10.09446 -10.06890 -10.04876 -9.99819 -9.98007 -9.91294 -9.91243 -9.88960 -9.20365 -9.18557 -7.03051 -7.01537 -7.01479 -7.01100 -6.99816 -6.99777 -1.05072 -1.02261 -0.98469 -0.97093 -0.81082 -0.76001 -0.75268 -0.71981 -0.67633 -0.64515 -0.63546 -0.58966 -0.55432 -0.53670 -0.52315 -0.49869 -0.46377 -0.45082 -0.44607 -0.43892 -0.41197 -0.40648 -0.39797 -0.39122 -0.38063 -0.37325 -0.36295 -0.35717 -0.33275 -0.32445 -0.31974 -0.31057 -0.30713 -0.30320 -0.29667 -0.28694 -0.27976 -0.27402 -0.26998 -0.26524 -0.24956 -0.11201 -0.07742 -0.02274 -0.01233 0.02220 0.05593 0.05930 0.07634 0.08208 0.09421 0.10534 0.11160 0.11468 0.11580 0.13330 0.13956 0.14920 0.15853 0.16220 0.16345 0.17761 0.18549 0.19410 0.20189 0.21114 0.21891 0.22938 0.24190 0.24593 0.25505 0.27064 0.27188 0.28991 0.29238 0.31195 0.32173 0.33106 0.33317 0.34105 0.34835 0.36592 0.37128 0.40416 0.40658 0.41339 0.43006 0.44580 0.47196 0.47281 0.49076 0.51131 0.56108 0.57150 0.60738 0.63458 0.65296 0.67499 0.70184 0.71952 0.73377 0.74516 0.77792 0.78318 0.80299 0.81667 0.82793 0.85393 0.85832 0.87883 0.89331 0.90800 0.94173 0.94712 0.96524 0.98110 0.99379 1.01754 1.02749 1.03858 1.07035 1.08779 1.09754 1.10510 1.12266 1.13946 1.15143 1.19950 1.23248 1.26327 1.33109 1.35554 1.58916 1.66550 1.68008 1.75625 5.85560 5.87827 5.88638 5.89405 5.91267 5.92334 8.65321 8.71838 22.29830 22.42463 22.45877 22.47221 22.55066 22.58893 22.61613 22.64739 41.44720 41.47963 41.50821 41.52389 217.52820 217.60473 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 O O C C C C C C C C H H H H H H H H H H H H -0.025831 0.092409 -0.256116 -0.146071 -0.210850 -0.142607 0.061872 0.011190 -0.380707 -0.318658 -0.695182 -0.370029 -0.680806 0.334129 0.222313 0.246563 0.212930 0.197322 0.250885 0.256795 0.229902 0.217129 0.225808 0.240798 0.211290 0.215524 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 O O C C C C C C C C -0.025831 0.092409 -0.256116 -0.146071 -0.210850 -0.142607 0.284186 0.257752 0.029545 0.189022 -0.022343 -0.370029 -0.013194 0.334129 0.00000 -2.62909486e+00 -4.74640228e-01 1.20426335e-01 1.45378935e+02 1.16753730e+01 1.13283258e+02 5.29849646e-01 -2.88375096e+00 1.07088378e+02 -11.0725 -8.4885 -0.0027 -0.0022 -0.0017 3.3910 24.2209 36.3302 54.3134 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 23.9747 36.1077 54.2379 81.4067 99.6794 126.5371 162.2034 171.4605 190.0341 198.3547 207.2827 220.3344 245.5090 302.9418 312.2191 339.3666 374.8047 377.2899 434.3956 461.7284 489.3448 517.9611 537.7022 588.9860 682.1938 699.0157 733.3052 766.9290 814.6454 839.5414 860.5980 961.9188 973.0351 976.0139 992.2278 1026.6163 1039.0906 1096.4984 1105.7768 1123.1094 1125.8229 1165.7225 1179.8138 1206.8949 1261.1390 1291.6501 1296.9516 1311.0612 1334.6594 1362.0187 1390.3351 1395.7963 1404.3100 1451.4939 1457.9695 1468.3256 1472.1300 1477.0379 1487.2462 1685.1668 2984.1177 2986.7451 2989.0774 2990.6299 3002.0774 3042.0441 3045.3608 3078.7786 3081.5834 3094.4802 3099.8483 3126.4975 3.6219 6.0523 4.4977 6.9189 2.2711 3.6173 5.0302 4.2034 1.4067 6.2323 1.6468 1.9681 4.0847 4.5175 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