Gaussian 09 GINC-KIMIK2019 CBGUSER 000141872 EM64L-G09RevD.01 14-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 167.52609999999999 0 1 AuxInfo=1/0/N:7,10,6,5,9,8,11,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16ClOOO1C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s5;s2s6;s1s8;s7s9;s3s4s5;s6;s7;s10;s2;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10243.inp" -scrdir="/scratch/" chk=000141872.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000141872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 10 9 8 15 11 16 11 6 7 11 8 12 10 13 9 10 14 1.7251 1.3632 0.973 1.3644 0.9811 1.2296 1.3949 1.3948 1.4542 1.3949 1.0875 1.3949 1.0863 1.3949 1.395 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 6 6 7 5 5 8 5 5 10 2 2 6 1 1 8 7 7 9 3 3 4 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 16 7 11 11 8 12 12 10 13 13 6 9 9 8 10 10 9 14 14 4 5 5 108.2493 111.7737 120.0041 120.0314 119.9645 120.005 120.8005 119.1945 119.9955 122.1749 117.8296 118.7586 121.2483 119.9931 120.9888 119.0158 119.9954 120.0068 119.15 120.8432 121.375 114.2717 124.3533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 13 13 2 2 6 6 1 1 8 8 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 11 11 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 10 6 9 4 5 8 12 8 12 10 13 10 13 3 4 3 4 2 9 2 9 9 14 9 14 1 10 1 10 7 14 7 14 -179.9963 -0.0205 0.0063 179.989 0.0 179.9829 -179.9818 0.0011 0.0047 -179.9987 179.9866 -0.0169 -179.9973 -0.0151 0.0209 -179.9969 179.9761 0.0 -0.0071 -179.9832 -0.0095 -179.9988 179.9938 0.0045 -0.0064 -179.9802 179.9691 -0.0047 -179.9649 0.0242 0.0095 179.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 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 16 16 16 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= 3240 NPrTT= 16535 LenC2= 2989 LenP2D= 10607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 5.00D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01371 0.01623 0.01919 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02160 0.02163 0.02179 0.13019 0.16000 0.16012 0.16129 0.17096 0.19162 0.22628 0.23931 0.24973 0.25000 0.25063 0.25776 0.26117 0.28057 0.35125 0.35157 0.35280 0.37961 0.42422 0.42745 0.46342 0.46482 0.46508 0.48658 0.50251 0.51738 0.52661 0.55244 0.90969 RFO step: Lambda=-9.04186025D-06. 1 2 3 0.00204886 0.00000480 0.00000000 0.00000364 0.00000182 0.00000182 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.45507 2.63244 1.87953 2.65196 1.88067 2.37169 2.67329 2.68384 2.81501 2.66454 2.06666 2.66261 2.06386 2.68294 2.65660 2.06695 1.92708 1.89858 2.10734 2.05007 2.12578 2.09477 2.10256 2.08586 2.08653 2.08824 2.10841 2.06147 2.15405 2.06766 2.05284 2.10021 2.13014 2.07994 2.11086 2.09239 2.12389 1.96260 2.19669 3.14158 -0.00002 -0.00086 -3.14064 -0.00005 3.14159 3.14152 -0.00003 0.00006 -3.14157 -3.14151 0.00004 3.14069 0.00099 -0.00093 -3.14063 -3.14157 0.00002 -0.00003 3.14157 -0.00003 3.14158 -3.14159 0.00003 0.00001 -3.14159 -3.14159 0.00000 3.14159 -0.00002 0.00000 3.14157 0.00055 -0.00109 -0.00028 0.00020 -0.00057 -0.00143 -0.00016 -0.00021 -0.00064 0.00009 -0.00004 0.00026 -0.00007 -0.00001 -0.00021 -0.00017 0.00002 -0.00017 0.00007 0.00022 -0.00030 0.00006 -0.00012 0.00007 0.00006 0.00012 -0.00018 0.00007 0.00019 -0.00026 0.00027 -0.00063 0.00036 -0.00029 0.00002 0.00026 0.00011 -0.00013 0.00002 0.00000 0.00000 0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00006 -0.00006 0.00006 -0.00006 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 0.00258 0.00008 0.00034 0.00099 0.00025 -0.00038 0.00003 -0.00030 -0.00023 0.00012 -0.00014 -0.00016 -0.00010 -0.00060 -0.00065 -0.00014 -0.00022 -0.00035 0.00048 -0.00024 -0.00024 -0.00022 -0.00010 0.00032 -0.00012 -0.00057 0.00070 0.00069 0.00014 -0.00084 -0.00120 -0.00024 0.00144 -0.00074 0.00063 0.00012 -0.00074 0.00021 0.00052 0.00001 0.00000 -0.00014 0.00015 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00015 0.00015 -0.00015 0.00015 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00153 -0.00223 -0.00065 0.00027 -0.00121 -0.00139 -0.00031 -0.00023 -0.00157 0.00018 0.00000 0.00076 -0.00012 0.00032 -0.00017 -0.00042 -0.00008 -0.00134 0.00018 0.00088 -0.00105 0.00024 -0.00070 0.00046 0.00032 0.00089 -0.00121 -0.00005 0.00090 -0.00086 0.00135 -0.00259 0.00123 -0.00111 -0.00024 0.00135 0.00087 -0.00088 0.00003 0.00000 0.00002 0.00358 -0.00391 0.00021 0.00004 0.00026 0.00009 -0.00022 -0.00005 -0.00027 -0.00010 0.00387 -0.00399 0.00392 -0.00394 -0.00009 -0.00010 0.00008 0.00006 0.00013 0.00009 -0.00005 -0.00008 0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00411 -0.00215 -0.00030 0.00127 -0.00096 -0.00177 -0.00028 -0.00053 -0.00180 0.00030 -0.00014 0.00061 -0.00022 -0.00028 -0.00081 -0.00056 -0.00030 -0.00169 0.00066 0.00064 -0.00129 0.00002 -0.00081 0.00079 0.00020 0.00032 -0.00052 0.00065 0.00105 -0.00169 0.00015 -0.00283 0.00267 -0.00186 0.00039 0.00147 0.00012 -0.00068 0.00054 0.00001 0.00002 0.00344 -0.00376 0.00020 0.00004 0.00025 0.00008 -0.00021 -0.00004 -0.00026 -0.00009 0.00372 -0.00384 0.00377 -0.00379 -0.00009 -0.00010 0.00007 0.00006 0.00012 0.00009 -0.00005 -0.00008 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00001 3.45918 2.63029 1.87922 2.65322 1.87971 2.36992 2.67301 2.68330 2.81321 2.66484 2.06652 2.66321 2.06364 2.68266 2.65578 2.06639 1.92678 1.89689 2.10800 2.05070 2.12449 2.09479 2.10175 2.08665 2.08672 2.08856 2.10790 2.06212 2.15509 2.06597 2.05299 2.09738 2.13281 2.07808 2.11125 2.09385 2.12402 1.96192 2.19723 -3.14159 0.00000 0.00258 3.13878 0.00015 -3.14156 -3.14142 0.00005 -0.00015 3.14157 3.14142 -0.00005 -3.13878 -0.00285 0.00284 3.13876 3.14152 -0.00008 0.00004 -3.14155 0.00009 -3.14151 3.14155 -0.00005 0.00002 -3.14158 -3.14157 0.00001 3.14156 -0.00002 -0.00002 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001429 0.000285 0.007321 0.002051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.362017e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 10 9 8 15 11 16 11 6 7 11 8 12 10 13 9 10 14 1.8283 1.393 0.9946 1.4034 0.9952 1.255 1.4146 1.4202 1.4896 1.41 1.0936 1.409 1.0921 1.4197 1.4058 1.0938 -DE/DX = 0.0005|-DE/DX = -0.0011|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0014|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 8 11 6 6 7 5 5 8 5 5 10 2 2 6 1 1 8 7 7 9 3 3 4 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 16 7 11 11 8 12 12 10 13 13 6 9 9 8 10 10 9 14 14 4 5 5 110.4134 108.7804 120.7416 117.4602 121.7982 120.0214 120.4676 119.511 119.5492 119.6476 120.8032 118.1138 123.4178 118.4684 117.6189 120.3332 122.0479 119.1716 120.9434 119.8849 121.6902 112.4487 125.861 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 15 15 16 16 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 13 13 2 2 6 6 1 1 8 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 8 8 11 11 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 6 9 4 5 8 12 8 12 10 13 10 13 3 4 3 4 2 9 2 9 9 14 9 14 1 10 1 10 7 14 7 -180.0007 -0.001 -0.0491 180.0543 -0.0031 -180.0004 -180.0043 -0.0016 0.0033 180.0011 180.0046 0.0025 -180.0519 0.0567 -0.0532 180.0554 180.0011 0.0013 -0.0016 -180.0013 -0.0018 -180.0006 180.0004 0.0016 0.0006 -179.9996 -179.9997 0.0001 179.9999 -0.0013 0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 167.52609999999999 AuxInfo=1/0/N:7,10,6,5,9,8,11,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16ClOOO1C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s5;s2s6;s1s8;s7s9;s3s4s5;s6;s7;s10;s2;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 3.006683 0.000000 6.641177 5.999164 0.000000 6.744588 5.090022 2.262841 0.000000 4.514768 3.650676 2.368026 2.375900 0.000000 4.012904 2.373558 3.656588 2.852703 1.394867 0.000000 3.995036 4.152880 2.711975 3.610648 1.394815 2.415986 0.000000 2.720283 1.363160 4.783595 4.245477 2.416104 1.394938 2.789937 0.000000 1.725122 2.403520 4.962886 5.041484 2.789805 2.416026 2.416159 1.394945 0.000000 2.693813 3.670266 4.106743 4.787673 2.415868 2.789667 1.394853 2.416099 1.394991 0.000000 5.968976 4.841371 1.364380 1.229630 1.454236 2.467964 2.467089 3.746984 4.244041 3.746242 0.000000 4.866908 2.592915 4.041412 2.582439 2.163773 1.087535 3.406871 2.146750 3.396126 3.877126 2.699168 0.000000 4.824504 5.238775 2.390318 3.949610 2.176984 3.414537 1.086303 3.875678 3.385441 2.130827 2.720989 4.326051 0.000000 2.847836 4.562407 4.725107 5.728419 3.395316 3.876757 2.145899 3.406955 2.164034 1.087175 4.611377 4.964251 2.431572 0.000000 2.396579 0.973006 6.689922 5.977599 4.322016 3.174942 4.564644 1.906739 2.406510 3.793614 5.619030 3.538595 5.627063 4.515095 0.000000 7.600279 6.780891 0.981073 2.372551 3.227044 4.409318 3.691892 5.629277 5.908081 5.086744 1.953737 4.613483 3.328043 5.696891 7.525689 0.000000 2.3906150 0.5275491 0.4321782 -9.99254 -9.97967 -9.93663 -9.93152 -9.92516 -9.92162 -9.22336 -7.04839 -7.03532 -7.03489 -1.03853 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-0.12784 0.12520 -0.00003 0.00036 -0.14666 0.01036 -0.23370 0.11560 0.00020 0.42990 -0.58598 0.00025 -0.14893 0.04121 0.10524 0.01597 -0.11692 -0.12453 0.00117 0.00032 -0.18489 0.27099 -0.14810 0.08078 -0.00042 0.43886 0.00028 -0.24425 -1.79445 0.23865 -0.07463 0.29074 0.04614 -0.68693 -0.83868 -0.24417 0.23892 -0.65394 -0.32879 0.61188 0.21283 -0.16977 0.12613 -0.17371 -0.21731 0.26539 -0.00001 -0.00091 0.00476 -0.04229 -0.03226 0.05246 -0.04838 -0.04897 -0.04327 0.02294 -0.02448 -0.00696 -0.00303 -0.00367 -0.00874 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74382 1.22404 0.97455 1.00966 1.08793 0.93191 1.78395 1.80207 1.80274 0.22812 0.22691 0.22747 0.69221 0.91948 0.92199 0.53064 0.91974 0.95994 1.13225 0.85946 0.94911 0.88517 1.02473 1.14746 1.30950 0.19445 0.37781 0.51655 1.13226 0.85948 0.94813 0.87189 1.03445 1.17626 1.27073 0.23669 0.38546 0.51395 1.13248 0.85921 0.97234 0.84835 1.26673 1.11266 1.01796 0.39563 0.26474 0.37075 1.17427 0.81395 0.75986 0.38649 0.90148 0.94180 0.80865 -0.07256 -0.25550 0.23572 1.17429 0.81400 0.74989 0.56446 0.90665 0.96843 0.77357 0.11867 0.19975 0.21176 1.17433 0.81403 0.75233 0.55050 0.93187 0.94601 0.75912 0.07252 0.13261 0.22217 1.17435 0.81395 0.77707 0.21402 0.91559 0.83368 0.82937 -0.13318 -0.08076 0.18343 1.17428 0.81395 0.74383 0.65332 0.78966 0.95922 0.87925 -0.02576 0.15413 0.27769 1.17435 0.81405 0.75397 0.49809 0.92629 0.93520 0.77108 -0.02490 0.10449 0.22471 1.17452 0.81387 0.80958 0.16887 0.92715 0.82161 0.74300 0.14077 0.10747 0.16891 0.50697 0.19170 0.51384 0.20400 0.51499 0.22685 0.48768 0.15891 0.47539 0.13457 0.9277 -2.6287 -0.0002 2.7876 -59.6463 -71.9011 -71.1494 6.6726 0.0005 0.0010 7.9193 -4.3355 -3.5838 6.6726 0.0005 0.0010 -91.0947 -4.2269 0.0111 -14.5656 -11.5068 -0.0011 -26.5579 7.7940 0.0053 -0.0015 -1887.4710 -575.6225 -71.4109 206.5086 0.0384 25.8460 -0.0100 0.0409 -0.0116 -495.0655 -388.1139 -115.5772 0.0082 0.0108 14.3337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.52609999999999 AuxInfo=1/0/N:7,10,6,5,9,8,11,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16ClOOO1C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s5;s2s6;s1s8;s7s9;s3s4s5;s6;s7;s10;s2;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 3.068807 0.000000 6.812302 6.079789 0.000000 6.890158 5.129009 2.322719 0.000000 4.622694 3.703521 2.405195 2.446348 0.000000 4.100893 2.404124 3.699322 2.887045 1.414643 0.000000 4.121006 4.238584 2.775335 3.713106 1.420225 2.464190 0.000000 2.786627 1.393027 4.851684 4.296381 2.446490 1.410015 2.846077 0.000000 1.828344 2.476826 5.017219 5.100495 2.794646 2.431523 2.427452 1.419750 0.000000 2.813412 3.760940 4.184304 4.888609 2.444595 2.838233 1.408991 2.471872 1.405810 0.000000 6.111165 4.885220 1.403355 1.255044 1.489639 2.482687 2.542761 3.787408 4.283642 3.823504 0.000000 4.955347 2.619832 4.062192 2.575032 2.183151 1.093628 3.455941 2.168720 3.425252 3.931860 2.683020 0.000000 4.993515 5.330340 2.413829 4.017842 2.178156 3.448041 1.092146 3.938080 3.425026 2.180384 2.763634 4.351092 0.000000 2.942336 4.643063 4.842205 5.857658 3.444301 3.931846 2.183231 3.455779 2.169094 1.093785 4.721263 5.025466 2.530684 0.000000 2.471853 0.994602 6.822735 6.058045 4.418153 3.242695 4.698070 1.973896 2.534498 3.933375 5.711451 3.593660 5.777726 4.640622 0.000000 7.771874 6.838993 0.995210 2.386374 3.260921 4.435035 3.767139 5.684482 5.962853 5.175596 1.964463 4.605916 3.376486 5.833637 7.637848 0.000000 2.2986323 0.5066592 0.4151523 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= 124 124 124 124 124 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 3240 NPrTT= 16535 LenC2= 2981 LenP2D= 10517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 5.84D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 123 123 123 123 123 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -954.528954793515 -953.843033798399 0.685920995116 -954.450840570544 -0.607806772145 -954.766763042929 -0.315922472385 -954.782259205227 -0.015496162298 -954.788147108406 -0.005887903179 -954.789681431278 -0.001534322872 -954.789827489560 -0.000146058282 -954.789849470318 -0.000021980758 -954.789853039804 -0.000003569487 -954.789922842146 -0.000069802342 -954.789922750054 0.000000092092 -954.789922830368 -0.000000080314 -954.789923020922 -0.000000190554 -954.789923049219 -0.000000028297 -954.789923049643 -0.000000000424 -954.789923049671 -0.000000000028 -954.789923049672 -0.000000000002 -954.789923050 18 9.520786265643e+02 -3.557890060440e+03 9.977923882521e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.64980242e-01 -1.03419357e+00 -6.94866343e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 0.046177701 -0.003505880 -0.000005762 -0.002310623 0.023445759 0.000010448 -0.000872429 -0.030783385 -0.000008684 -0.019636335 0.039070110 -0.000015936 0.002419847 -0.007356482 -0.000025655 -0.003409179 0.011390507 0.000000844 0.005527280 -0.019521822 0.000021771 -0.006799295 0.003606920 -0.000019097 -0.033031466 -0.014887553 0.000005304 -0.000819617 -0.007911122 -0.000002922 0.004502710 0.000459280 0.000043440 -0.001893010 0.003555536 0.000005405 -0.006275232 -0.000004620 -0.000001734 0.004072307 -0.003445430 -0.000001083 0.021237543 0.001191584 -0.000003513 -0.008890203 0.004696599 -0.000002825 0.046177701 0.013123176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -954.801956047080 -954.802050264838 -0.000094217758 -954.802008455759 0.000041809079 -954.802062159630 -0.000053703871 -954.802064869405 -0.000002709775 -954.802065007569 -0.000000138164 -954.802065047019 -0.000000039450 -954.802065047760 -0.000000000741 -954.802065048114 -0.000000000354 -954.802065048128 -0.000000000015 -954.802065048126 0.000000000002 -954.802065048 11 9.512638532934e+02 -3.530369645372e+03 9.845693376728e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.24541 0.39143 0.51958 1.13254 0.85915 0.97670 0.85844 1.25865 1.09364 1.01907 0.40078 0.26806 0.37724 1.17435 0.81400 0.75688 0.42862 0.88337 0.92882 0.80092 -0.07847 -0.24578 0.24054 1.17434 0.81401 0.75108 0.57724 0.89821 0.96245 0.76506 0.10848 0.18762 0.21733 1.17437 0.81407 0.75266 0.56484 0.92297 0.93493 0.75588 0.07439 0.12381 0.22475 1.17442 0.81400 0.77420 0.26834 0.90193 0.82129 0.82024 -0.10341 -0.09012 0.19237 1.17445 0.81396 0.74200 0.68775 0.74058 0.93995 0.86560 -0.01008 0.07846 0.27476 1.17438 0.81409 0.75472 0.51557 0.91594 0.93258 0.77003 -0.01394 0.10419 0.22804 1.17464 0.81389 0.80821 0.22863 0.90670 0.80818 0.72533 0.13843 0.09646 0.17662 0.50370 0.19694 0.50987 0.20887 0.51013 0.23084 0.47404 0.16383 0.47115 0.14081 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O O C C C C C C C H H H H H -0.042385 -0.408944 -0.439115 -0.244267 0.296759 -0.455818 -0.342665 0.426742 -0.307438 -0.195592 0.122901 0.299353 0.281256 0.259035 0.362138 0.388039 0.00000 2.70483133e-01 -9.63462560e-01 -1.34281291e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6875 -2.4489 0.0000 2.5436 -60.8376 -71.6765 -71.7926 6.8993 0.0017 0.0010 7.2647 -3.5742 -3.6904 6.8993 0.0017 0.0010 -97.4369 -4.6051 -0.0002 -12.9276 -6.4147 -0.0219 -27.8679 7.9921 0.0009 -0.0074 -1985.8501 -593.4576 -72.6025 214.9374 0.1415 30.0594 -0.0034 0.0507 -0.0037 -513.6094 -407.3399 -119.8149 0.0208 0.0158 14.8484 0 -954.802065 7.455E-9 5.004E-4 5.401098,-2.6573671,-2.7437309,5.129472,0.0012837,0.0007584 C01 [X(C7H5Cl1O3)] 0.2704831 -0.9634626 -0.0000013 @ 0.000512444 -0.000316934 0.000000234 -0.000399962 -0.000945335 0.000000153 -0.000548896 -0.000203138 0.000061534 0.000648685 -0.001277706 0.000085445 -0.000376564 0.000308483 0.000064581 -0.000037926 -0.000246952 0.000009931 -0.000613455 0.000413298 0.000010717 0.000963375 0.001038777 -0.000005887 -0.001293751 0.000453506 0.000001308 0.000997078 -0.000535595 -0.000007156 -0.000069445 0.001275410 -0.000224691 -0.000075785 -0.000070611 -0.000000138 0.000162530 -0.000038700 0.000000122 -0.000168134 0.000113520 0.000000102 -0.000274527 0.000090076 -0.000000271 0.000574332 -0.000058097 0.000004015 167.52609999999999 AuxInfo=1/0/N:7,10,6,5,9,8,11,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16ClOOO1C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s5;s2s6;s1s8;s7s9;s3s4s5;s6;s7;s10;s2;s3;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000141872 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H5ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.52609999999999 0 1 AuxInfo=1/0/N:7,10,6,5,9,8,11,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16ClOOO1C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s5;s2s6;s1s8;s7s9;s3s4s5;s6;s7;s10;s2;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29068.inp" -scrdir="/scratch/" chk=000141872-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000141872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001297 0.000497 0.005784 0.001942 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.732506e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 639.7344150439 128 296 128 44 44 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.52609999999999 AuxInfo=1/0/N:7,10,6,5,9,8,11,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16ClOOO1C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s5;s2s6;s1s8;s7s9;s3s4s5;s6;s7;s10;s2;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 3.068807 0.000000 6.812301 6.079789 0.000000 6.890158 5.129009 2.322719 0.000000 4.622694 3.703521 2.405194 2.446349 0.000000 4.100893 2.404123 3.699322 2.887046 1.414644 0.000000 4.121006 4.238583 2.775335 3.713106 1.420225 2.464191 0.000000 2.786627 1.393027 4.851683 4.296381 2.446489 1.410014 2.846076 0.000000 1.828344 2.476826 5.017218 5.100495 2.794646 2.431523 2.427452 1.419749 0.000000 2.813412 3.760940 4.184304 4.888610 2.444596 2.838234 1.408991 2.471871 1.405810 0.000000 6.111165 4.885220 1.403355 1.255043 1.489639 2.482687 2.542761 3.787408 4.283642 3.823505 0.000000 4.955347 2.619831 4.062191 2.575032 2.183151 1.093628 3.455941 2.168720 3.425252 3.931861 2.683019 0.000000 4.993514 5.330339 2.413829 4.017841 2.178155 3.448041 1.092146 3.938079 3.425025 2.180384 2.763634 4.351091 0.000000 2.942336 4.643063 4.842205 5.857658 3.444301 3.931847 2.183231 3.455779 2.169094 1.093785 4.721264 5.025466 2.530684 0.000000 2.471853 0.994603 6.822735 6.058045 4.418154 3.242695 4.698070 1.973897 2.534499 3.933376 5.711451 3.593661 5.777726 4.640622 0.000000 7.771874 6.838993 0.995210 2.386374 3.260921 4.435036 3.767140 5.684482 5.962854 5.175597 1.964464 4.605916 3.376486 5.833638 7.637848 0.000000 C7H5ClO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.52609999999999 AuxInfo=1/0/N:7,10,6,5,9,8,11,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16ClOOO1C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s5;s2s6;s1s8;s7s9;s3s4s5;s6;s7;s10;s2;s3;/rC:;;;;;;;;;;;;;;;; 2.2986325 0.5066592 0.4151523 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= 3240 NPrTT= 16535 LenC2= 2981 LenP2D= 10517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 5.84D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 123 123 123 123 123 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -954.558677124461 -953.785662442927 0.773014681534 -954.430827473431 -0.645165030504 -954.768717988430 -0.337890514999 -954.791119438728 -0.022401450298 -954.798694344452 -0.007574905724 -954.801390135542 -0.002695791090 -954.801848831281 -0.000458695738 -954.801952956238 -0.000104124958 -954.801967753841 -0.000014797603 -954.801970881610 -0.000003127769 -954.802082601053 -0.000111719443 -954.802082519702 0.000000081351 -954.802082674549 -0.000000154847 -954.802082818335 -0.000000143786 -954.802082824700 -0.000000006365 -954.802082825988 -0.000000001288 -954.802082826020 -0.000000000032 -954.802082826027 -0.000000000007 -954.802082826032 -0.000000000005 -954.802082826 20 9.512638384841e+02 -3.530369777000e+03 9.845694406463e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 939524096 MDV= 905369723 LenX= 905369723 LenY= 905352898 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= 8256 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163174. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.25D-15 1.96D-09 XBig12= 3.42D+02 1.15D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.25D-15 1.96D-09 XBig12= 8.73D+01 1.88D+00. 48 vectors produced by pass 2 Test12= 7.25D-15 1.96D-09 XBig12= 5.75D-01 1.09D-01. 48 vectors produced by pass 3 Test12= 7.25D-15 1.96D-09 XBig12= 9.08D-04 4.09D-03. 43 vectors produced by pass 4 Test12= 7.25D-15 1.96D-09 XBig12= 3.08D-07 9.78D-05. 11 vectors produced by pass 5 Test12= 7.25D-15 1.96D-09 XBig12= 2.19D-11 6.21D-07. 2 vectors produced by pass 6 Test12= 7.25D-15 1.96D-09 XBig12= 2.92D-15 8.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 248 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.983 -0.621 99.886 -0.004 0.000 36.466 283.500 -8.134 234.644 -0.008 -0.009 51.427 (Enter /mnt/data/applications/G09/g09/l716.exe) PT419.700S 2017-07-14T16:07:36.000+02:00 -100.73683 -18.81937 -18.81382 -18.77360 -10.04767 -10.00141 -9.99144 -9.94813 -9.94243 -9.93352 -9.93307 -9.21566 -7.04113 -7.02796 -7.02738 -1.02421 -0.99673 -0.94326 -0.83170 -0.79175 -0.71065 -0.70693 -0.61587 -0.58370 -0.56894 -0.51585 -0.47676 -0.45591 -0.43123 -0.41654 -0.41371 -0.41113 -0.38955 -0.37044 -0.36266 -0.34590 -0.32680 -0.32427 -0.31033 -0.30467 -0.28425 -0.24929 -0.24300 -0.22326 -0.10261 -0.05831 -0.04623 -0.00958 0.03017 0.03868 0.08973 0.09598 0.12951 0.13928 0.14629 0.15432 0.17466 0.20014 0.20866 0.24236 0.24240 0.25899 0.27512 0.29509 0.31420 0.31458 0.33126 0.34839 0.34984 0.36777 0.36983 0.37569 0.38490 0.39744 0.41085 0.42312 0.43384 0.45654 0.48400 0.49469 0.51837 0.52578 0.58773 0.59444 0.61916 0.63474 0.64952 0.65119 0.66436 0.69780 0.70933 0.71579 0.73728 0.78350 0.79790 0.81754 0.82951 0.86477 0.89897 0.93024 0.94944 0.99495 1.01226 1.02745 1.06611 1.10407 1.13456 1.21793 1.29005 1.41416 1.56873 1.70357 1.71292 5.84468 5.88010 5.88960 8.79146 22.21000 22.44471 22.53204 22.55707 22.61756 22.67470 22.74790 41.45037 41.49975 41.53403 217.69472 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O O C C C C C C C H H H H H -0.042353 -0.408940 -0.439102 -0.244264 0.296796 -0.455780 -0.342718 0.426731 -0.307516 -0.195543 0.122884 0.299337 0.281263 0.259027 0.362144 0.388035 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O O C C C C C C C -0.042353 -0.046795 -0.051067 -0.244264 0.296796 -0.156444 -0.061455 0.426731 -0.307516 0.063484 0.122884 0.00000 3.03775716e-01 -9.53508499e-01 -2.34257347e-06 1.51983232e+02 -6.21220567e-01 9.98864763e+01 -4.00915427e-03 -2.56522660e-04 3.64656641e+01 -0.0013 0.0012 0.0014 3.6543 9.3203 15.3491 65.6550 86.2206 161.5213 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 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 65.6415 86.2133 161.5211 199.4501 242.9915 284.4991 292.9967 367.4962 439.1608 453.0725 488.2726 530.0594 530.2199 548.7061 618.6364 622.2336 695.2332 706.7345 738.8432 826.9140 895.4043 921.7170 963.2725 1011.5344 1039.0477 1125.4739 1140.4235 1179.0035 1235.2849 1273.6752 1323.1293 1394.9914 1442.4506 1465.7516 1580.2454 1612.6557 1641.3129 3164.7461 3177.0684 3193.1140 3500.9873 3525.4213 10.4474 9.0285 9.1898 5.0604 8.0962 6.4322 15.4519 7.3508 2.8731 1.1388 8.4697 4.4554 2.8498 7.6471 1.4604 5.0111 4.7194 6.6047 3.3546 1.4243 6.0316 1.5286 1.3463 6.7520 2.7526 1.4947 1.4300 1.3892 2.4769 1.4496 2.5048 8.8725 3.8254 2.9298 7.9189 6.8405 8.8046 1.0902 1.0926 1.0961 1.0649 1.0642 0.0265 0.0395 0.1413 0.1186 0.2817 0.3067 0.7816 0.5849 0.3265 0.1377 1.1897 0.7375 0.4720 1.3565 0.3293 1.1431 1.3440 1.9436 1.0789 0.5738 2.8492 0.7651 0.7360 4.0705 1.7509 1.1155 1.0958 1.1377 2.2269 1.3855 2.5836 10.1728 4.6895 3.7086 11.6510 10.4815 13.9747 6.4335 6.4975 6.5848 7.6903 7.7926 0.7317 0.0001 0.7188 2.1820 4.8171 0.0008 1.2456 0.6133 42.9416 118.0594 35.4958 36.5326 26.8505 22.1659 106.4594 4.6468 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