Gaussian 09 GINC-KIMIK2132 CBGUSER 000092339 EM64L-G09RevD.01 20-Jun-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 231.03379999999987 0 1 AuxInfo=1/0/N:15,13,14,8,9,11,7,10,12,5,6,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s5;s6;s7;s2s10s11;s8;s9;s13s14;s7;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27048.inp" -scrdir="/scratch/" chk=000092339.chk nprocshared=8 mem=31GB #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 000092339 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 (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 1 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 6 12 4 5 6 7 8 9 10 11 16 13 17 14 18 12 19 12 20 15 21 15 22 23 1.725 1.7211 1.3848 1.3611 1.3837 1.3847 1.395 1.3948 1.3949 1.3948 1.0862 1.3948 1.0864 1.3948 1.0867 1.3948 1.088 1.3949 1.0869 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 6 3 3 8 1 1 4 4 4 11 5 5 13 5 5 14 6 6 12 7 7 12 2 2 10 8 8 15 9 9 15 13 13 14 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 7 7 8 9 9 4 10 10 11 16 16 13 17 17 14 18 18 12 19 19 12 20 20 10 11 11 15 21 21 15 22 22 14 23 23 117.7016 120.4829 117.9717 121.5453 119.9943 120.0081 119.9976 121.7163 119.0506 119.233 119.2248 121.6044 119.1666 119.9952 121.6676 118.3275 120.0017 120.3285 119.6698 120.0007 120.07 119.9293 119.9885 119.2036 120.8078 120.0243 119.968 120.0077 120.0092 120.0097 119.9806 120.0087 120.0016 119.9897 119.9876 120.0042 120.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 3 3 7 7 3 3 6 6 3 3 9 9 3 3 8 8 1 1 4 4 4 4 16 16 5 5 17 17 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 9 9 22 22 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 6 7 8 9 1 10 1 10 11 16 11 16 13 17 13 17 14 18 14 18 12 19 12 19 12 20 12 20 15 21 15 21 15 22 15 22 2 11 2 11 2 10 2 10 14 23 14 23 13 23 13 23 -120.0014 60.0347 45.006 -134.9969 0.0605 -179.9655 -179.9769 -0.0029 179.958 0.7084 -0.0055 -179.255 179.994 1.1474 -0.0032 -178.8498 -179.9948 0.0267 0.0024 -179.9761 179.9808 0.0054 0.0061 -179.9693 0.0107 -179.8559 179.2788 -0.5879 0.0015 -179.7413 178.8862 -0.8566 0.0001 179.9948 179.9788 -0.0265 -179.9381 -0.0008 0.0373 179.9746 179.9297 -0.0076 -0.2058 179.8568 0.0011 -179.9386 179.7439 -0.1957 -0.0019 179.9378 -179.9966 -0.0569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 6555 NPrTT= 32722 LenC2= 5804 LenP2D= 19216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.93D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.01493 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02161 0.02170 0.02179 0.02188 0.02202 0.02233 0.02237 0.02279 0.02340 0.02775 0.14831 0.15929 0.15959 0.15977 0.16000 0.16002 0.16006 0.16145 0.16669 0.21941 0.22020 0.22520 0.23472 0.23990 0.24419 0.24672 0.24998 0.25134 0.27004 0.31919 0.33222 0.35066 0.35183 0.35220 0.35248 0.35264 0.35273 0.35313 0.35743 0.41889 0.42282 0.42615 0.43090 0.46096 0.46383 0.46431 0.46580 0.46650 0.47172 0.47858 0.48400 0.53731 0.55336 RFO step: Lambda=-5.97827151D-08. 1 2 0.00096005 0.00000100 0.00000034 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.42040 3.44085 2.65170 2.69022 2.67790 2.67656 2.67146 2.66551 2.66064 2.66545 2.06713 2.66970 2.06859 2.66896 2.06717 2.66104 2.06476 2.66106 2.06584 2.67336 2.07017 2.67375 2.06984 2.06912 2.11254 2.04944 2.15480 2.07584 2.13810 2.02181 2.11982 2.08958 2.07745 2.11616 2.10535 2.08495 2.09284 2.07319 2.10437 2.10550 2.07783 2.07942 2.12590 2.06728 2.10044 2.11545 2.07621 2.10163 2.10529 2.07295 2.08477 2.12547 2.10512 2.08189 2.09612 2.10194 2.08476 2.09648 2.08840 2.09706 2.09771 -2.65061 0.57677 0.70419 -2.52558 0.07394 -3.06762 3.13376 -0.00780 3.06666 -0.06433 0.01209 -3.11890 3.06162 -0.06295 0.01307 -3.11150 -3.06363 0.07078 -0.00921 3.12520 3.13994 0.00283 -0.00168 -3.13880 -0.00682 -3.13830 3.12413 -0.00735 -0.00637 -3.13659 3.11819 -0.01203 -0.00143 3.14070 -3.13565 0.00648 -3.13627 0.00720 0.00080 -3.13891 3.14048 -0.00301 -0.01124 3.12845 -0.00394 -3.13851 3.12619 -0.00838 0.00791 -3.14070 -3.13422 0.00035 -0.00005 0.00001 -0.00006 0.00012 -0.00003 0.00000 -0.00006 -0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00021 -0.00009 0.00029 -0.00008 -0.00002 -0.00012 -0.00009 0.00003 0.00003 -0.00003 0.00002 -0.00002 0.00004 -0.00002 -0.00004 -0.00004 -0.00008 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00015 -0.00001 0.00003 -0.00002 -0.00019 0.00006 0.00012 0.00005 -0.00016 0.00011 -0.00005 0.00016 -0.00012 -0.00006 0.00012 -0.00006 -0.00003 0.00007 -0.00004 -0.00014 0.00010 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00010 0.00009 -0.00002 0.00007 -0.00005 -0.00006 0.00004 0.00001 0.00005 -0.00006 0.00001 -0.00134 -0.00139 0.00146 0.00133 -0.00017 -0.00006 -0.00013 -0.00001 0.00006 0.00014 0.00001 0.00009 0.00002 -0.00001 0.00016 0.00013 0.00009 -0.00002 -0.00006 -0.00016 0.00010 0.00012 -0.00002 0.00000 0.00002 0.00000 -0.00006 -0.00008 -0.00008 -0.00009 -0.00004 -0.00005 -0.00014 -0.00003 -0.00003 0.00008 -0.00002 0.00005 -0.00004 0.00003 0.00002 -0.00005 0.00004 -0.00003 -0.00012 -0.00001 -0.00011 0.00000 0.00023 0.00012 0.00011 0.00000 -0.00014 -0.00007 -0.00007 0.00008 0.00001 0.00004 -0.00004 -0.00001 0.00003 0.00001 0.00000 0.00006 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00005 0.00009 -0.00003 -0.00006 0.00000 0.00005 0.00001 0.00003 -0.00004 0.00004 0.00005 -0.00008 -0.00002 0.00008 -0.00007 -0.00003 0.00003 0.00000 0.00008 -0.00009 0.00001 0.00000 -0.00004 0.00004 0.00004 0.00002 -0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00027 0.00013 0.00067 0.00044 -0.00002 -0.00016 0.00012 -0.00002 0.00020 0.00007 0.00006 -0.00008 -0.00025 -0.00017 0.00000 0.00008 0.00015 0.00023 -0.00009 -0.00001 -0.00017 -0.00006 -0.00003 0.00007 -0.00005 -0.00004 0.00009 0.00009 0.00019 -0.00002 0.00012 -0.00009 -0.00001 0.00011 -0.00009 0.00002 0.00008 0.00004 -0.00003 -0.00006 -0.00004 0.00000 -0.00004 -0.00001 -0.00029 -0.00019 -0.00008 0.00002 0.00020 0.00010 0.00008 -0.00002 -0.00014 0.00014 -0.00016 0.00038 -0.00007 0.00002 -0.00016 -0.00010 0.00006 0.00004 -0.00003 0.00008 -0.00003 0.00004 -0.00002 -0.00005 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00017 -0.00007 0.00012 -0.00004 -0.00025 0.00006 0.00016 0.00006 -0.00013 0.00007 -0.00001 0.00021 -0.00020 -0.00008 0.00020 -0.00013 -0.00006 0.00010 -0.00004 -0.00006 0.00001 0.00006 0.00001 -0.00005 0.00005 0.00005 -0.00008 0.00003 -0.00003 0.00006 -0.00003 -0.00005 0.00004 0.00001 0.00005 -0.00006 0.00000 -0.00107 -0.00126 0.00213 0.00177 -0.00020 -0.00022 -0.00001 -0.00003 0.00026 0.00021 0.00007 0.00002 -0.00023 -0.00019 0.00017 0.00021 0.00024 0.00021 -0.00015 -0.00017 -0.00007 0.00005 -0.00005 0.00007 -0.00003 -0.00004 0.00003 0.00001 0.00011 -0.00010 0.00008 -0.00014 -0.00015 0.00008 -0.00013 0.00011 0.00005 0.00009 -0.00007 -0.00003 -0.00002 -0.00005 0.00000 -0.00004 -0.00041 -0.00020 -0.00019 0.00002 0.00043 0.00022 0.00019 -0.00001 3.42026 3.44100 2.65154 2.69060 2.67783 2.67657 2.67130 2.66541 2.66070 2.66550 2.06711 2.66977 2.06856 2.66900 2.06715 2.66099 2.06473 2.66102 2.06583 2.67334 2.07016 2.67375 2.06982 2.06912 2.11237 2.04937 2.15492 2.07579 2.13785 2.02187 2.11998 2.08964 2.07732 2.11623 2.10534 2.08516 2.09264 2.07311 2.10457 2.10537 2.07777 2.07952 2.12586 2.06722 2.10045 2.11551 2.07622 2.10158 2.10534 2.07299 2.08469 2.12550 2.10509 2.08195 2.09609 2.10189 2.08481 2.09649 2.08845 2.09700 2.09771 -2.65168 0.57552 0.70632 -2.52381 0.07374 -3.06784 3.13375 -0.00783 3.06692 -0.06412 0.01216 -3.11889 3.06140 -0.06313 0.01324 -3.11129 -3.06340 0.07099 -0.00936 3.12503 3.13988 0.00288 -0.00173 -3.13873 -0.00685 -3.13834 3.12415 -0.00734 -0.00626 -3.13670 3.11827 -0.01217 -0.00159 3.14078 -3.13577 0.00659 -3.13622 0.00729 0.00074 -3.13894 3.14047 -0.00306 -0.01125 3.12842 -0.00435 -3.13872 3.12600 -0.00837 0.00834 -3.14048 -3.13403 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000017 0.002992 0.000960 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.708688e-08 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 1 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 6 12 4 5 6 7 8 9 10 11 16 13 17 14 18 12 19 12 20 15 21 15 22 23 1.81 1.8208 1.4032 1.4236 1.4171 1.4164 1.4137 1.4105 1.408 1.4105 1.0939 1.4127 1.0946 1.4124 1.0939 1.4082 1.0926 1.4082 1.0932 1.4147 1.0955 1.4149 1.0953 1.0949 -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 = -0.0001|-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 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 4 3 3 6 3 3 8 1 1 4 4 4 11 5 5 13 5 5 14 6 6 12 7 7 12 2 2 10 8 8 15 9 9 15 13 13 14 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 7 7 8 9 9 4 10 10 11 16 16 13 17 17 14 18 18 12 19 19 12 20 20 10 11 11 15 21 21 15 22 22 14 23 23 121.0394 117.4241 123.4608 118.9366 122.5041 115.841 121.4566 119.7242 119.029 121.2468 120.6276 119.4586 119.911 118.7849 120.5715 120.6363 119.0511 119.1422 121.8053 118.4467 120.3463 121.2065 118.9583 120.4148 120.6243 118.7711 119.4486 121.7802 120.6143 119.2834 120.0991 120.4324 119.448 120.1196 119.6563 120.1526 120.1899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 4 4 3 3 7 7 3 3 6 6 3 3 9 9 3 3 8 8 1 1 4 4 4 4 16 16 5 5 17 17 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 9 9 22 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 6 7 8 9 1 10 1 10 11 16 11 16 13 17 13 17 14 18 14 18 12 19 12 19 12 20 12 20 15 21 15 21 15 22 15 22 2 11 2 11 2 10 2 10 14 23 14 23 13 23 13 -151.8689 33.0466 40.347 -144.705 4.2365 -175.7615 179.5512 -0.4469 175.7069 -3.6857 0.6926 -178.7 175.4181 -3.6067 0.7491 -178.2757 -175.5332 4.0553 -0.5277 179.0607 179.9055 0.162 -0.0964 -179.8399 -0.3906 -179.8113 178.9993 -0.4214 -0.3651 -179.7136 178.659 -0.6895 -0.0822 179.9486 -179.6592 0.3715 -179.6952 0.4126 0.046 -179.8462 179.9364 -0.1722 -0.6442 179.2473 -0.2257 -179.8235 179.1175 -0.4803 0.4533 -179.9491 -179.5777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.03379999999987 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56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74382 1.22403 0.97459 1.00951 1.09307 0.91562 1.80332 1.78364 1.80157 0.22679 0.22839 0.22733 0.93625 0.68604 0.90953 0.93326 0.53906 0.92489 0.74381 1.22405 0.97435 1.00994 1.08873 0.92244 1.78730 1.80013 1.80150 0.22803 0.22709 0.22746 0.73310 0.89514 0.90725 0.61105 0.87656 0.93337 1.13212 0.85957 0.93126 0.88599 0.97566 1.25010 1.27895 0.12678 0.40555 0.43127 1.17433 0.81390 0.77180 0.24566 0.79930 0.92601 0.85718 -0.04006 -0.12210 0.09175 1.17437 0.81398 0.77655 0.27005 0.82566 0.81388 0.93377 -0.03290 0.15078 -0.05627 1.17430 0.81390 0.74260 0.68289 0.94961 0.81016 0.86458 0.10299 -0.01765 0.22311 1.17431 0.81403 0.75482 0.50904 0.92297 0.91186 0.81440 0.12281 0.06564 0.22921 1.17431 0.81406 0.75264 0.50510 0.92688 0.81552 0.90893 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-23.6178 -974.2741 -815.3496 -271.6451 -7.4456 -29.7546 29.1967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.03379999999987 AuxInfo=1/0/N:15,13,14,8,9,11,7,10,12,5,6,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s5;s6;s7;s2s10s11;s8;s9;s13s14;s7;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553586 0.000000 2.980532 6.033995 0.000000 2.797805 4.634725 1.403217 0.000000 4.281592 6.942401 1.423606 2.460840 0.000000 1.809996 4.094477 2.410149 1.417083 3.682358 0.000000 4.111295 4.107154 2.483303 1.416374 2.997286 2.440594 0.000000 4.983933 6.980740 2.487576 3.021834 1.413678 4.206948 3.198832 0.000000 5.167592 8.140259 2.401405 3.630013 1.410526 4.806983 4.129923 2.463584 0.000000 2.780582 2.786841 3.714214 2.461780 4.889988 1.407952 2.832968 5.224934 6.065171 0.000000 4.630751 2.796340 3.759990 2.455848 4.390683 2.820767 1.410497 4.442731 5.538890 2.460597 0.000000 4.086639 1.820822 4.213692 2.813920 5.149173 2.419515 2.428129 5.296439 6.346028 1.408160 1.408174 0.000000 6.321713 8.222834 3.756547 4.405488 2.432630 5.618828 4.425998 1.412743 2.830292 6.619032 5.629911 6.599383 0.000000 6.465867 9.222668 3.701562 4.841437 2.432912 6.078619 5.137278 2.834248 1.412350 7.296888 6.526298 7.463997 2.446225 0.000000 6.966297 9.263675 4.233641 5.158690 2.813989 6.423254 5.263392 2.456166 2.453777 7.539339 6.569142 7.577830 1.414682 1.414888 0.000000 4.971603 4.969903 2.737581 2.174076 2.740758 3.431689 1.093880 2.825573 3.701088 3.926737 2.173669 3.422150 3.820345 4.505614 4.558381 0.000000 4.739262 6.252229 2.748387 2.811225 2.184235 3.810901 2.890674 1.094648 3.453738 4.644022 3.912005 4.660861 2.184080 3.928697 3.450166 2.760653 0.000000 5.054375 8.343832 2.585556 3.853892 2.165408 4.881960 4.492619 3.443641 1.093899 6.164889 5.859225 6.554657 3.923852 2.195417 3.455532 4.186210 4.341737 0.000000 2.909473 2.926405 4.583652 3.450348 5.825941 2.174992 3.925586 6.177452 6.975701 1.092622 3.452501 2.184284 7.578313 8.238008 8.505856 5.019339 5.562928 7.009946 0.000000 5.723888 2.932070 4.655330 3.447350 5.081957 3.913923 2.178490 4.988319 6.160178 3.449051 1.093195 2.178623 6.010363 7.009903 6.947708 2.509418 4.467656 6.535619 4.354009 0.000000 7.023099 8.511101 4.649821 5.109305 3.424759 6.253793 4.988204 2.170239 3.925737 7.127275 6.033794 7.008282 1.095489 3.440660 2.180787 4.389983 2.506461 5.019221 8.066933 6.305336 0.000000 7.254029 10.168599 4.570635 5.767106 3.424865 6.976192 6.078151 3.929547 2.171525 8.219057 7.465697 8.408273 3.440630 1.095311 2.181045 5.420127 5.023949 2.527489 9.144177 7.926991 4.348804 0.000000 8.034878 10.233721 5.328171 6.236157 3.908919 7.504312 6.266200 3.446932 3.445403 8.598408 7.531321 8.586476 2.180898 2.181483 1.094930 5.497208 4.353963 4.363986 9.569334 7.828169 2.514068 2.515127 0.000000 0.8641361 0.2378287 0.1973962 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= 175 175 175 175 175 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6555 NPrTT= 32722 LenC2= 5725 LenP2D= 18848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.81D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1456.25700467357 -1456.32070566973 -0.063700996154 -1456.46731570200 -0.146610032272 -1456.47061643349 -0.003300731492 -1456.50114500265 -0.030528569153 -1456.50231423305 -0.001169230401 -1456.50237611445 -0.000061881405 -1456.50240814534 -0.000032030894 -1456.50240929921 -0.000001153865 -1456.50246976999 -0.000060470780 -1456.50246992654 -0.000000156552 -1456.50246979141 0.000000135132 -1456.50247000343 -0.000000212023 -1456.50247000453 -0.000000001101 -1456.50247000468 -0.000000000143 -1456.50247000468 -0.000000000003 -1456.50247000469 -0.000000000005 -1456.50247000 17 1.452331679530e+03 -5.633152715080e+03 1.625239896069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854199. IVT= 120516 IEndB= 120516 NGot= 4160749568 MDV= 4021959522 LenX= 4021959522 LenY= 4021925957 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.45890910e-01 -7.58192397e-01 8.04281839e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.008935396 0.036909278 0.008047572 0.039351652 -0.017449649 0.011001919 0.014059577 0.031029571 -0.026161344 -0.017043120 0.000082388 -0.003647594 -0.020365147 -0.013288607 0.012306211 0.016494533 -0.016167757 -0.000756120 0.010092277 -0.016701169 -0.002553885 0.003824310 -0.001043620 0.016183932 -0.001697231 0.004424635 -0.016667153 0.012311358 0.004945665 0.005031218 -0.001485816 -0.014621619 -0.005230145 -0.026468192 0.012462181 -0.006760807 0.000063232 -0.001220789 0.007284814 -0.006875420 -0.000292799 -0.003567791 -0.012966174 -0.007019726 0.005899427 -0.005876327 0.000193281 -0.001457265 0.006850072 0.002037571 0.000496332 0.002907511 0.002251095 -0.005304149 0.002389220 0.002895484 0.001869904 0.002711257 -0.004672979 -0.000578363 0.000463537 -0.000962580 0.006215678 -0.004504757 -0.000910988 -0.004202695 -0.005300957 -0.002878868 0.002550304 0.039351652 0.011967979 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1456.52180639760 -1456.52190422040 -0.000097822797 -1456.52190364902 0.000000571375 -1456.52206521301 -0.000161563982 -1456.52206496879 0.000000244218 -1456.52206524538 -0.000000276597 -1456.52206555506 -0.000000309680 -1456.52206557820 -0.000000023132 -1456.52206557831 -0.000000000118 -1456.52206557844 -0.000000000126 -1456.52206557844 0.000000000003 -1456.52206558 11 1.451239181694e+03 -5.564656382377e+03 1.591701739269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854199. IVT= 120516 IEndB= 120516 NGot= 4160749568 MDV= 4021959522 LenX= 4021959522 LenY= 4021925957 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.713166 -100.712649 -18.820056 -9.996721 -9.984018 -9.982260 -9.981237 -9.940978 -9.937721 -9.936904 -9.923420 -9.922860 -9.922200 -9.919666 -9.917516 -9.191981 -9.191629 -7.018176 -7.017527 -7.003985 -7.003556 -7.003279 -7.003232 -1.003731 -0.834315 -0.800354 -0.789095 -0.762928 -0.706541 -0.696752 -0.692533 -0.666219 -0.595064 -0.576235 -0.561806 -0.542136 -0.511809 -0.467553 -0.461829 -0.445030 -0.430885 -0.424618 -0.409070 -0.406262 -0.393007 -0.383163 -0.374630 -0.361561 -0.350680 -0.342937 -0.333660 -0.321464 -0.310336 -0.307406 -0.280723 -0.279861 -0.273642 -0.244864 -0.240862 -0.234403 -0.206063 -0.068650 -0.060298 -0.051408 -0.044791 -0.038728 -0.005004 0.057926 0.070335 0.084820 0.096932 0.112769 0.122177 0.128590 0.134781 0.137804 0.145602 0.145861 0.158286 0.188037 0.198942 0.207950 0.217992 0.230826 0.246871 0.263951 0.267879 0.270661 0.279569 0.288154 0.305843 0.321252 0.324712 0.329002 0.330707 0.344387 0.348234 0.350329 0.356291 0.359907 0.363424 0.376587 0.382486 0.384620 0.393600 0.398779 0.401075 0.405827 0.411604 0.421374 0.435885 0.437016 0.456562 0.476394 0.493239 0.511002 0.517962 0.533818 0.573431 0.582181 0.582868 0.591038 0.604089 0.614489 0.626481 0.642184 0.649866 0.670771 0.687764 0.696067 0.701551 0.731901 0.749773 0.781453 0.796282 0.858418 0.864085 0.890494 0.902571 0.907451 0.935849 0.946415 0.956039 0.964013 0.992668 1.014775 1.047609 1.061322 1.100043 1.136009 1.162443 1.180741 1.211709 1.246363 1.284861 1.313512 1.409969 1.470795 1.790271 5.862502 5.873214 5.892397 5.898390 5.904167 5.909160 8.768003 8.854999 22.228146 22.283135 22.481750 22.504355 22.542585 22.549880 22.612001 22.615065 22.640358 22.671430 22.747917 22.753144 41.559245 217.662608 217.766457 137.016890 137.016896 29.115225 15.956400 15.955344 15.957109 15.956627 15.954116 15.955044 15.954589 15.956045 15.954754 15.956266 15.954651 15.956251 21.398404 21.398130 20.478800 20.478961 20.497833 20.497716 20.497667 20.498454 2.547283 1.852517 2.383521 1.775473 2.382840 1.910846 1.966779 1.630045 2.021704 1.693984 1.644019 1.603941 1.658535 1.395742 1.369674 1.373539 1.794646 1.436972 1.404141 1.318962 1.574864 1.210654 1.251870 1.834458 1.721956 1.406521 1.650000 1.408789 1.542228 1.714907 1.792409 1.960307 2.336535 2.425722 1.509265 1.284086 1.615723 1.851961 1.442605 1.653573 1.430538 2.181882 2.172765 2.771137 2.283107 1.807475 1.841545 1.525219 1.397416 1.176616 1.173654 1.360674 1.294385 1.333089 1.538444 1.792343 1.238550 1.477774 0.962741 1.819225 1.251310 1.225823 1.491322 1.366731 1.368988 1.450637 1.315879 1.431004 1.479455 1.659616 2.064296 1.540650 1.917841 1.648661 1.622109 1.552529 1.547889 1.616498 1.903432 1.758365 1.940897 1.727349 2.008283 2.003087 1.952885 1.816579 1.864607 1.654743 2.078627 1.813827 2.132442 2.341132 2.243455 1.926858 3.056135 2.064771 2.067693 2.164325 2.904149 3.044417 2.666649 2.213027 2.743938 2.227397 3.031188 2.937470 3.055425 2.976786 2.622490 2.767939 2.545821 2.902676 2.691522 2.808389 2.850709 2.861681 2.936176 2.915091 2.924177 2.990704 3.114201 3.013652 3.097336 3.030475 3.107872 2.921219 3.168478 2.630549 2.785499 2.920925 2.740994 3.176807 2.904237 2.998163 2.901964 5.504759 16.518976 16.516676 16.536731 16.558216 16.565428 16.528249 34.836157 34.896601 57.406863 57.407634 57.406318 57.405937 57.406179 57.406473 57.395595 57.392825 57.394222 57.398857 57.383606 57.381505 105.840257 561.879675 561.993853 1.451239181694D+03 PT1468.700S 2017-06-20T02:54:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O C C C C C C C C C C C C H H H H H H H H 0.039282 0.008701 -0.277242 0.482210 0.330131 -0.346491 -0.319089 -0.358175 -0.381865 -0.179532 -0.188070 -0.180413 -0.214287 -0.195153 -0.251227 0.272250 0.257177 0.259431 0.277292 0.259475 0.234810 0.235805 0.234980 0.00000 -9.98226 -9.98124 -9.94098 -9.93772 -9.93690 -9.92342 -9.92286 -9.92220 -9.91967 -9.91752 -9.19198 -9.19163 -7.01818 -7.01753 -7.00399 -7.00356 -7.00328 -7.00323 -1.00373 -0.83432 -0.80035 -0.78910 -0.76293 -0.70654 -0.69675 -0.69253 -0.66622 -0.59506 -0.57624 -0.56181 -0.54214 -0.51181 -0.46755 -0.46183 -0.44503 -0.43088 -0.42462 -0.40907 -0.40626 -0.39301 -0.38316 -0.37463 -0.36156 -0.35068 -0.34294 -0.33366 -0.32146 -0.31034 -0.30741 -0.28072 -0.27986 -0.27364 -0.24486 -0.24086 -0.23440 -0.20606 -0.06865 -0.06030 -0.05141 -0.04479 -0.03873 -0.00500 0.05793 0.07034 0.08482 0.09693 0.11277 0.12218 0.12859 0.13478 0.13780 0.14560 0.14586 0.15829 0.18804 0.19894 0.20795 0.21799 0.23083 0.24687 0.26395 0.26788 0.27066 0.27957 0.28815 0.30584 0.32125 0.32471 0.32900 0.33071 0.34439 0.34823 0.35033 0.35629 0.35991 0.36342 0.37659 0.38249 0.38462 0.39360 0.39878 0.40108 0.40583 0.41160 0.42137 0.43589 0.43702 0.45656 0.47639 0.49324 0.51100 0.51796 0.53382 0.57343 0.58218 0.58287 0.59104 0.60409 0.61449 0.62648 0.64218 0.64987 0.67077 0.68776 0.69607 0.70155 0.73190 0.74977 0.78145 0.79628 0.85842 0.86409 0.89049 0.90257 0.90745 0.93585 0.94641 0.95604 0.96401 0.99267 1.01477 1.04761 1.06132 1.10004 1.13601 1.16244 1.18074 1.21171 1.24636 1.28486 1.31351 1.40997 1.47080 1.79027 5.86250 5.87321 5.89240 5.89839 5.90417 5.90916 8.76800 8.85500 22.22815 22.28313 22.48175 22.50435 22.54259 22.54988 22.61200 22.61506 22.64036 22.67143 22.74792 22.75314 41.55925 217.66261 217.76646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71317 -100.71265 -18.82006 -9.99672 -9.98402 -9.98226 -9.98124 -9.94098 -9.93772 -9.93690 -9.92342 -9.92286 -9.92220 -9.91967 -9.91752 -9.19198 -9.19163 -7.01818 -7.01753 -7.00399 -7.00356 -7.00328 -7.00323 -1.00373 -0.83432 -0.80035 -0.78910 -0.76293 -0.70654 -0.69675 -0.69253 -0.66622 -0.59506 -0.57624 -0.56181 -0.54214 -0.51181 -0.46755 -0.46183 -0.44503 -0.43088 -0.42462 -0.40907 -0.40626 -0.39301 -0.38316 -0.37463 -0.36156 -0.35068 -0.34294 -0.33366 -0.32146 -0.31034 -0.30741 -0.28072 -0.27986 -0.27364 -0.24486 -0.24086 -0.23440 -0.20606 -0.06865 -0.06030 -0.05141 -0.04479 -0.03873 -0.00500 0.05793 0.07034 0.08482 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9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74384 1.22401 0.97482 1.00988 1.09327 0.92301 1.80338 1.78140 1.80250 0.22700 0.22897 0.22772 0.93436 0.65186 0.91589 0.94799 0.55176 0.96899 0.74383 1.22402 0.97462 1.01035 1.08905 0.92821 1.78433 1.80083 1.80231 0.22870 0.22738 0.22786 0.68946 0.89969 0.91221 0.60993 0.91946 0.97416 1.13226 0.85940 0.94044 0.90506 0.95983 1.21304 1.27849 0.15722 0.38935 0.44959 1.17440 0.81401 0.77185 0.27156 0.78354 0.92542 0.83672 -0.09921 -0.12366 0.17733 1.17447 0.81403 0.77584 0.31936 0.78933 0.81953 0.91823 -0.06464 0.13778 -0.03775 1.17443 0.81391 0.73773 0.74044 0.93911 0.76353 0.85052 0.06632 -0.03565 0.25768 1.17434 0.81412 0.75214 0.51580 0.93509 0.90547 0.78940 0.11485 0.06492 0.25375 1.17434 0.81413 0.75077 0.52323 0.93132 0.82072 0.87823 0.13356 0.20734 0.12694 1.17436 0.81411 0.75175 0.55127 0.89797 0.82204 0.90447 0.04368 0.22274 0.19989 1.17435 0.81406 0.75262 0.51364 0.92167 0.91613 0.78765 0.09215 0.00679 0.21529 1.17438 0.81411 0.75301 0.52303 0.89358 0.94751 0.77641 -0.03863 0.13903 0.22574 1.17448 0.81403 0.74786 0.65285 0.77801 0.92286 0.83973 -0.03977 -0.02655 0.24770 1.17443 0.81415 0.75682 0.52392 0.89640 0.79812 0.90535 -0.03239 0.21780 0.14717 1.17443 0.81417 0.75796 0.51677 0.91717 0.79167 0.89141 0.09536 0.16804 0.06502 1.17441 0.81419 0.75436 0.53223 0.92241 0.80512 0.87930 0.12737 0.20139 0.03725 0.51023 0.21158 0.51246 0.22110 0.51092 0.22747 0.50662 0.21133 0.51045 0.22938 0.51516 0.25322 0.51516 0.25186 0.51511 0.25180 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 Cl Cl O C C C C C C C C C C C C H H H H H H H H -0.010653 -0.046423 -0.284674 0.468038 0.353814 -0.308026 -0.319879 -0.360567 -0.382264 -0.194351 -0.208187 -0.111194 -0.201770 -0.191976 -0.248041 0.278183 0.266444 0.261608 0.282054 0.260174 0.231622 0.232979 0.233088 0.00000 -9.15709848e-01 -8.41094807e-01 1.51592833e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3275 -2.1378 0.3853 3.1837 -96.8555 -101.3790 -98.3716 4.4848 0.9210 -1.8706 2.0132 -2.5103 0.4971 4.4848 0.9210 -1.8706 -219.7971 -46.8851 6.5879 -38.2248 -4.5705 -5.8239 -62.3291 -13.3265 3.1338 12.4920 -5224.2628 -1234.9386 -332.2988 136.3861 66.9665 -58.0975 94.8646 33.1454 71.4957 -1103.3029 -936.2416 -269.2183 -6.7846 1.9825 0.0333 0 -1456.5220656 6.428E-9 3.929E-5 1.4967485,-1.8663671,0.3696185,3.3343415,0.6847403,-1.3907769 C01 [X(C12H8Cl2O1)] -0.9157098 -0.8410948 0.1515928 @ 0.000014535 -0.000046382 -0.000012422 0.000012295 -0.000004187 -0.000002144 0.000152280 0.000043915 -0.000019854 -0.000036972 0.000039270 -0.000007054 -0.000153599 -0.000118273 0.000062934 -0.000069711 0.000026540 -0.000016243 -0.000025846 0.000017207 -0.000008433 0.000080184 0.000059538 -0.000065491 0.000040723 0.000000262 0.000002182 0.000037187 -0.000007730 -0.000010490 0.000026764 -0.000006692 0.000005949 -0.000027694 0.000033929 -0.000001682 -0.000040209 0.000006583 0.000024823 -0.000020490 0.000019142 0.000006487 0.000025550 -0.000023191 0.000005700 0.000021437 -0.000014109 0.000005739 -0.000020584 -0.000005356 0.000013283 -0.000010430 -0.000014493 0.000001949 -0.000009944 0.000003220 -0.000010429 -0.000004012 0.000005115 0.000003106 0.000001963 0.000005966 0.000002288 0.000002053 -0.000013281 0.000010212 0.000004520 -0.000006991 0.000009592 231.03379999999987 AuxInfo=1/0/N:15,13,14,8,9,11,7,10,12,5,6,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s5;s6;s7;s2s10s11;s8;s9;s13s14;s7;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000092339 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H8Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.03379999999987 0 1 AuxInfo=1/0/N:15,13,14,8,9,11,7,10,12,5,6,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s5;s6;s7;s2s10s11;s8;s9;s13s14;s7;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9028.inp" -scrdir="/scratch/" chk=000092339-Freq.chk nprocshared=8 mem=31GB #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 000092339 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 (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| 0.000171 0.000051 0.088565 0.031269 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.209888e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1065.1934066804 182 416 182 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 23 23 23 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 0 231.03379999999987 AuxInfo=1/0/N:15,13,14,8,9,11,7,10,12,5,6,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s5;s6;s7;s2s10s11;s8;s9;s13s14;s7;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553585 0.000000 2.980533 6.033995 0.000000 2.797804 4.634725 1.403217 0.000000 4.281592 6.942401 1.423606 2.460841 0.000000 1.809996 4.094476 2.410149 1.417083 3.682358 0.000000 4.111295 4.107154 2.483303 1.416374 2.997286 2.440594 0.000000 4.983932 6.980740 2.487576 3.021834 1.413678 4.206948 3.198831 0.000000 5.167592 8.140259 2.401405 3.630013 1.410526 4.806984 4.129923 2.463584 0.000000 2.780581 2.786841 3.714214 2.461779 4.889988 1.407951 2.832968 5.224934 6.065171 0.000000 4.630751 2.796341 3.759990 2.455848 4.390684 2.820767 1.410498 4.442731 5.538891 2.460598 0.000000 4.086638 1.820822 4.213692 2.813920 5.149173 2.419514 2.428129 5.296439 6.346027 1.408160 1.408173 0.000000 6.321713 8.222833 3.756546 4.405488 2.432629 5.618828 4.425997 1.412743 2.830292 6.619031 5.629911 6.599383 0.000000 6.465867 9.222668 3.701562 4.841438 2.432912 6.078619 5.137278 2.834248 1.412351 7.296888 6.526299 7.463997 2.446225 0.000000 6.966297 9.263675 4.233640 5.158690 2.813989 6.423254 5.263392 2.456166 2.453777 7.539338 6.569142 7.577829 1.414682 1.414888 0.000000 4.971603 4.969904 2.737581 2.174077 2.740758 3.431690 1.093880 2.825573 3.701088 3.926737 2.173670 3.422150 3.820344 4.505614 4.558381 0.000000 4.739262 6.252229 2.748387 2.811225 2.184235 3.810901 2.890673 1.094648 3.453739 4.644022 3.912005 4.660860 2.184080 3.928697 3.450166 2.760652 0.000000 5.054375 8.343832 2.585555 3.853892 2.165408 4.881960 4.492618 3.443641 1.093899 6.164888 5.859225 6.554656 3.923852 2.195417 3.455533 4.186210 4.341737 0.000000 2.909473 2.926405 4.583653 3.450348 5.825942 2.174992 3.925587 6.177452 6.975702 1.092622 3.452501 2.184284 7.578313 8.238008 8.505855 5.019339 5.562928 7.009946 0.000000 5.723888 2.932070 4.655331 3.447350 5.081957 3.913923 2.178491 4.988319 6.160179 3.449051 1.093195 2.178623 6.010363 7.009903 6.947708 2.509418 4.467655 6.535619 4.354009 0.000000 7.023099 8.511102 4.649821 5.109305 3.424759 6.253794 4.988204 2.170240 3.925738 7.127275 6.033794 7.008282 1.095490 3.440660 2.180786 4.389983 2.506462 5.019221 8.066933 6.305337 0.000000 7.254029 10.168599 4.570634 5.767106 3.424865 6.976191 6.078150 3.929546 2.171524 8.219056 7.465697 8.408272 3.440629 1.095311 2.181045 5.420127 5.023948 2.527489 9.144176 7.926991 4.348804 0.000000 8.034878 10.233721 5.328170 6.236157 3.908919 7.504312 6.266199 3.446932 3.445403 8.598408 7.531321 8.586475 2.180898 2.181483 1.094930 5.497207 4.353963 4.363986 9.569334 7.828170 2.514068 2.515127 0.000000 C12H8Cl2O 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 0 231.03379999999987 AuxInfo=1/0/N:15,13,14,8,9,11,7,10,12,5,6,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s5;s6;s7;s2s10s11;s8;s9;s13s14;s7;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8641363 0.2378287 0.1973962 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= 6555 NPrTT= 32722 LenC2= 5725 LenP2D= 18848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.81D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1456.30639132923 -1456.35127224141 -0.044880912179 -1456.47124529180 -0.119973050387 -1456.47738071614 -0.006135424343 -1456.52027641302 -0.042895696879 -1456.52169833140 -0.001421918380 -1456.52177344722 -0.000075115818 -1456.52183147192 -0.000058024702 -1456.52183257205 -0.000001100130 -1456.52203648812 -0.000203916064 -1456.52203665544 -0.000000167324 -1456.52203650808 0.000000147359 -1456.52203681235 -0.000000304266 -1456.52203681625 -0.000000003899 -1456.52203681682 -0.000000000577 -1456.52203681684 -0.000000000017 -1456.52203681685 -0.000000000005 -1456.52203682 17 1.451239264309e+03 -5.564656584225e+03 1.591701876418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854495. IVT= 120812 IEndB= 120812 NGot= 4160749568 MDV= 4021959226 LenX= 4021959226 LenY= 4021925661 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749152 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740742. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.03D-14 1.39D-09 XBig12= 4.41D+02 1.34D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 6.61D+01 1.52D+00. 69 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 6.67D-01 1.10D-01. 69 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 8.10D-04 3.66D-03. 60 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 2.32D-07 3.53D-05. 13 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 2.86D-11 5.00D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 3.52D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 352 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.135 -1.625 141.436 10.185 -7.473 86.523 388.880 -5.220 288.379 29.994 -23.853 158.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT785.300S 2017-06-20T02:56:26.000+02:00 -100.71316 -100.71265 -18.82006 -9.99672 -9.98401 -9.98226 -9.98123 -9.94098 -9.93772 -9.93690 -9.92342 -9.92286 -9.92220 -9.91967 -9.91752 -9.19197 -9.19163 -7.01817 -7.01753 -7.00398 -7.00356 -7.00328 -7.00322 -1.00373 -0.83431 -0.80035 -0.78909 -0.76292 -0.70654 -0.69675 -0.69253 -0.66622 -0.59506 -0.57624 -0.56181 -0.54213 -0.51181 -0.46755 -0.46183 -0.44503 -0.43089 -0.42462 -0.40907 -0.40626 -0.39301 -0.38316 -0.37463 -0.36156 -0.35068 -0.34294 -0.33366 -0.32146 -0.31034 -0.30740 -0.28072 -0.27986 -0.27363 -0.24486 -0.24086 -0.23440 -0.20606 -0.06865 -0.06030 -0.05141 -0.04479 -0.03873 -0.00500 0.05792 0.07034 0.08482 0.09693 0.11276 0.12218 0.12858 0.13478 0.13780 0.14560 0.14586 0.15828 0.18801 0.19893 0.20795 0.21799 0.23083 0.24686 0.26396 0.26788 0.27065 0.27957 0.28815 0.30583 0.32125 0.32471 0.32901 0.33070 0.34440 0.34824 0.35034 0.35629 0.35992 0.36342 0.37662 0.38248 0.38463 0.39362 0.39880 0.40107 0.40585 0.41161 0.42138 0.43589 0.43702 0.45657 0.47639 0.49324 0.51100 0.51795 0.53381 0.57342 0.58219 0.58288 0.59104 0.60409 0.61450 0.62645 0.64217 0.64996 0.67076 0.68778 0.69607 0.70156 0.73189 0.74976 0.78146 0.79627 0.85841 0.86409 0.89049 0.90256 0.90745 0.93584 0.94641 0.95603 0.96401 0.99266 1.01479 1.04766 1.06130 1.10002 1.13595 1.16243 1.18071 1.21169 1.24635 1.28484 1.31348 1.40997 1.47080 1.79027 5.86250 5.87322 5.89239 5.89838 5.90416 5.90917 8.76799 8.85499 22.22815 22.28313 22.48175 22.50435 22.54259 22.54988 22.61200 22.61506 22.64036 22.67143 22.74792 22.75314 41.55924 217.66261 217.76646 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 Cl Cl O C C C C C C C C C C C C H H H H H H H H -0.010657 -0.046448 -0.284666 0.468065 0.353831 -0.308034 -0.319868 -0.360563 -0.382320 -0.194360 -0.208204 -0.111167 -0.201818 -0.191978 -0.247999 0.278167 0.266477 0.261624 0.282047 0.260163 0.231644 0.232989 0.233073 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O C C C C C C C C C C C C -0.010657 -0.046448 -0.284666 0.468065 0.353831 -0.308034 -0.041701 -0.094086 -0.120696 0.087688 0.051959 -0.111167 0.029827 0.041011 -0.014926 0.00000 -9.16998552e-01 -8.53156411e-01 -1.54511370e-02 2.29135190e+02 -1.62458744e+00 1.41435703e+02 1.01850995e+01 -7.47348837e+00 8.65227122e+01 -7.7035 -5.7556 -0.0001 0.0019 0.0030 2.8765 24.2725 41.5122 57.4740 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1524 41.4797 57.4735 126.7256 159.0990 165.3187 189.3321 238.5479 300.7499 316.3876 371.7896 410.0346 423.7383 439.1763 443.8606 487.7768 539.7391 600.9126 606.2498 637.6513 677.2508 689.6272 710.2994 760.7831 773.2780 811.7086 837.3471 858.3917 861.6973 909.0315 943.4061 970.5215 987.0446 990.0230 1019.5122 1029.1663 1077.7640 1080.8132 1142.1259 1158.3393 1171.2784 1184.5145 1232.5583 1248.0392 1308.3648 1356.1770 1382.1865 1386.1031 1441.7316 1454.6552 1472.0095 1570.5601 1587.1221 1596.3780 1609.7807 3133.6868 3142.9036 3156.6139 3159.2463 3166.5330 3176.9467 3180.0271 3183.3703 6.2976 4.6109 7.1883 6.9695 12.0447 6.1547 7.1870 7.5068 6.5480 8.7686 9.7287 2.9304 6.2833 4.2805 5.2426 3.4242 4.7299 6.1333 6.3874 7.3666 5.7938 2.5803 3.5359 2.0161 3.7368 1.4382 1.2516 6.0571 1.4055 1.4096 1.3353 1.3623 6.2706 1.3033 2.1550 3.9354 1.5230 2.4505 1.3718 1.8148 1.0887 1.4639 3.1648 1.5226 1.3448 4.8793 5.7348 7.8807 2.3049 2.5890 2.2704 7.9520 7.4009 6.4356 6.7906 1.0852 1.0890 1.0929 1.0892 1.0968 1.1003 1.0963 1.0940 0.0022 0.0047 0.0140 0.0659 0.1796 0.0991 0.1518 0.2517 0.3490 0.5172 0.7923 0.2903 0.6647 0.4864 0.6085 0.4800 0.8118 1.3049 1.3832 1.7648 1.5657 0.7230 1.0511 0.6875 1.3165 0.5583 0.5170 2.6296 0.6149 0.6863 0.7002 0.7560 3.5994 0.7527 1.3197 2.4559 1.0423 1.6866 1.0543 1.4346 0.8800 1.2102 2.8328 1.3973 1.3563 5.2874 6.4551 8.9209 2.8227 3.2278 2.8985 11.5568 10.9839 9.6630 10.3679 6.2785 6.3378 6.4163 6.4053 6.4793 6.5430 6.5316 6.5321 1.3238 0.0605 0.1535 1.4188 0.1453 0.4679 0.5762 0.4009 3.5030 5.3512 1.6965 0.6943 2.5718 10.0218 4.0537 22.3929 8.5044 2.4886 2.0571 7.4262 13.0354 28.6483 12.7673 129.6531 21.9835 32.4276 2.3947 23.3731 19.8719 4.9529 0.2316 0.2068 2.8520 0.4014 6.7462 83.8324 16.6412 57.0654 3.3467 46.1028 2.7412 6.3486 291.8869 99.7233 1.3995 12.0482 3.5860 2.6637 15.0064 344.4177 82.5195 26.8242 28.7472 21.8874 33.7728 1.9627 9.2712 26.6263 0.6381 14.0080 7.3613 0.4207 0.8726 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.09 -0.06 0.05 0.02 0.02 0.14 0.01 -0.07 -0.26 0.01 -0.04 -0.16 0.01 -0.01 -0.10 -0.03 -0.04 -0.03 0.06 -0.02 -0.21 0.11 -0.03 -0.11 -0.08 0.07 0.05 -0.03 -0.02 0.06 0.06 0.00 -0.13 0.02 0.00 0.01 0.11 0.03 0.03 -0.08 0.13 0.19 0.01 0.11 0.19 0.09 -0.02 -0.32 0.18 -0.10 -0.23 -0.15 0.08 0.05 -0.06 -0.02 0.17 0.10 0.01 -0.16 0.18 0.01 0.03 -0.15 0.19 0.31 0.01 0.16 0.30 0.01 0.00 0.11 -0.06 -0.05 0.00 -0.01 0.06 -0.08 -0.01 0.05 -0.06 0.01 0.03 -0.04 -0.01 0.01 0.01 -0.03 0.05 -0.11 0.03 0.20 0.10 0.03 -0.17 -0.13 -0.02 -0.01 0.03 -0.04 0.03 -0.09 -0.04 -0.01 -0.03 0.06 0.15 0.15 0.06 -0.22 -0.08 0.08 -0.05 0.06 -0.04 0.08 -0.15 0.02 0.36 0.15 0.02 -0.30 -0.24 -0.02 -0.04 0.09 -0.06 0.03 -0.13 0.07 0.28 0.25 0.07 -0.38 -0.16 0.10 -0.08 0.09 0.10 0.10 -0.08 -0.13 -0.12 0.13 -0.03 0.14 0.05 -0.03 0.12 -0.05 0.01 0.05 0.04 0.01 0.08 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