Gaussian 09 GINC-KIMIK2020 CBGUSER 000230978 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 175.54809999999998 0 1 AuxInfo=1/0/N:10,9,8,7,11,4,6,5,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:17ClOO1C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s4;s1s4;s4;s5;s6;s8s9;s7;s2s3s11;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3248.inp" -scrdir="/scratch/" chk=000230978.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 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 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 1 2 2 3 4 4 4 5 6 7 7 8 8 9 9 10 11 11 6 5 12 12 5 6 7 8 9 11 13 10 14 10 15 16 12 17 1.7244 1.3601 1.4513 1.1974 1.4147 1.4134 1.4457 1.4141 1.3836 1.3507 1.0952 1.3835 1.0903 1.4136 1.0901 1.0928 1.4519 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 2 2 4 1 1 4 4 4 11 5 5 10 6 6 10 8 8 9 7 7 12 2 2 3 2 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 12 6 7 7 4 8 8 4 9 9 11 13 13 10 14 14 10 15 15 9 16 16 12 17 17 3 11 11 121.0951 116.5096 118.2949 125.1955 121.8575 115.79 122.3525 118.879 118.8111 122.3099 120.1829 118.6151 121.2021 118.5374 119.0941 122.3684 119.3478 120.8846 119.7676 120.9427 120.1117 118.9456 122.4467 122.6372 114.9161 111.6506 116.1229 132.2265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 1 1 4 4 4 4 13 13 5 5 14 14 6 6 15 15 7 7 17 17 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 5 5 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 4 8 3 11 2 8 2 8 1 9 1 9 11 13 11 13 10 14 10 14 10 15 10 15 12 17 12 17 9 16 9 16 8 16 8 16 2 3 2 3 -0.0045 179.9955 -179.9932 0.0084 179.9986 -0.0015 -0.0011 179.9989 179.9997 -0.0006 -0.0007 179.999 0.0024 -179.9971 -179.9972 0.0033 -179.9978 0.0013 0.0023 -179.9986 -179.9985 0.0021 0.0018 -179.9976 0.0019 -179.9982 -179.9987 0.0013 -0.001 179.9993 179.9999 0.0002 -0.001 179.9988 179.9984 -0.0018 -0.0071 179.9949 179.9929 -0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 102 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 17 17 17 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= 3741 NPrTT= 19181 LenC2= 3482 LenP2D= 12395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.18D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01285 0.01456 0.01742 0.01828 0.01949 0.02017 0.02032 0.02046 0.02081 0.02108 0.02109 0.02153 0.02202 0.02315 0.13983 0.16000 0.16002 0.16018 0.16226 0.16986 0.22145 0.22546 0.23923 0.24866 0.24989 0.25182 0.28124 0.29723 0.34265 0.34481 0.34509 0.34793 0.34855 0.36208 0.37823 0.38544 0.39571 0.40956 0.43108 0.43836 0.47023 0.48201 0.50283 0.55055 1.02230 RFO step: Lambda=-6.56736205D-06. 1 2 0.00086587 0.00000092 0.00000073 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.44788 2.63459 2.77720 2.34791 2.70471 2.69022 2.73547 2.66726 2.64570 2.60123 2.06859 2.65827 2.06541 2.68481 2.06550 2.06831 2.76106 2.06518 2.13370 2.03957 2.05806 2.18555 2.11163 2.04247 2.12908 2.08086 2.06615 2.13618 2.11685 2.07013 2.09621 2.07352 2.07930 2.13036 2.07343 2.10235 2.10740 2.11459 2.09054 2.07806 2.13970 2.12503 2.01846 2.03715 2.00643 2.23961 0.00001 -3.14158 -3.14153 -0.00003 -3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00000 0.00000 3.14159 -0.00001 3.14158 -3.14159 -0.00001 3.14158 -0.00001 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 -0.00002 3.14157 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00004 3.14152 -3.14156 -0.00007 -0.00002 0.00043 -0.00133 -0.00034 0.00000 -0.00022 0.00023 -0.00004 -0.00007 -0.00029 0.00001 -0.00010 0.00000 0.00035 -0.00013 0.00000 0.00033 0.00000 0.00017 -0.00018 -0.00007 0.00026 -0.00007 -0.00010 0.00017 -0.00009 -0.00011 0.00021 -0.00021 -0.00009 0.00031 0.00000 0.00003 -0.00003 -0.00008 0.00000 0.00007 -0.00012 -0.00005 0.00017 0.00019 0.00006 -0.00025 0.00051 0.00000 -0.00052 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00219 0.00071 -0.00114 0.00050 0.00004 -0.00057 -0.00017 -0.00038 -0.00015 0.00000 -0.00007 0.00023 -0.00007 -0.00031 -0.00008 0.00000 -0.00031 -0.00010 -0.00047 -0.00077 0.00027 0.00050 -0.00017 -0.00002 0.00019 -0.00039 -0.00074 0.00113 -0.00019 0.00017 0.00002 0.00013 0.00029 -0.00042 -0.00065 0.00020 0.00045 -0.00003 -0.00014 0.00017 -0.00029 -0.00003 0.00032 -0.00041 0.00085 -0.00044 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00019 0.00069 -0.00343 -0.00033 0.00017 -0.00050 0.00062 -0.00009 -0.00005 -0.00057 0.00011 -0.00023 0.00008 0.00101 -0.00035 -0.00002 0.00107 0.00008 0.00054 -0.00064 -0.00004 0.00068 -0.00012 -0.00054 0.00067 -0.00035 -0.00014 0.00049 -0.00096 -0.00075 0.00171 -0.00010 0.00014 -0.00004 -0.00005 -0.00025 0.00030 -0.00037 -0.00053 0.00090 0.00078 0.00052 -0.00130 0.00217 -0.00020 -0.00197 -0.00004 -0.00006 -0.00024 0.00013 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00006 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00008 0.00007 0.00005 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00015 0.00027 -0.00014 0.00028 0.00200 0.00140 -0.00457 0.00017 0.00021 -0.00107 0.00044 -0.00047 -0.00020 -0.00057 0.00004 0.00000 0.00001 0.00070 -0.00043 -0.00002 0.00076 -0.00003 0.00007 -0.00141 0.00023 0.00118 -0.00029 -0.00057 0.00085 -0.00075 -0.00088 0.00163 -0.00115 -0.00058 0.00173 0.00003 0.00043 -0.00046 -0.00070 -0.00005 0.00075 -0.00040 -0.00067 0.00107 0.00049 0.00049 -0.00098 0.00176 0.00065 -0.00240 -0.00004 -0.00005 -0.00023 0.00012 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00005 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00008 0.00007 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00014 0.00026 -0.00013 0.00027 3.44989 2.63599 2.77264 2.34808 2.70492 2.68915 2.73591 2.66679 2.64551 2.60066 2.06863 2.65827 2.06542 2.68551 2.06507 2.06829 2.76182 2.06516 2.13376 2.03816 2.05830 2.18672 2.11134 2.04190 2.12994 2.08011 2.06527 2.13780 2.11570 2.06955 2.09794 2.07355 2.07973 2.12991 2.07273 2.10229 2.10816 2.11419 2.08987 2.07913 2.14020 2.12551 2.01747 2.03890 2.00707 2.23721 -0.00003 3.14155 3.14142 0.00009 3.14159 0.00000 -0.00003 3.14157 3.14159 0.00000 0.00002 -3.14157 0.00001 -3.14155 3.14158 0.00002 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00006 -3.14155 -3.14156 0.00002 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00011 -3.14140 3.14149 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001335 0.000205 0.003602 0.000866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.359713e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 4 5 6 7 7 8 8 9 9 10 11 11 6 5 12 12 5 6 7 8 9 11 13 10 14 10 15 16 12 17 1.8245 1.3942 1.4696 1.2425 1.4313 1.4236 1.4475 1.4115 1.4 1.3765 1.0947 1.4067 1.093 1.4207 1.093 1.0945 1.4611 1.0928 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0013|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 5 5 5 6 2 2 4 1 1 4 4 4 11 5 5 10 6 6 10 8 8 9 7 7 12 2 2 3 2 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 12 6 7 7 4 8 8 4 9 9 11 13 13 10 14 14 10 15 15 9 16 16 12 17 17 3 11 11 122.2518 116.859 117.9184 125.2225 120.9876 117.0249 121.9875 119.2244 118.3818 122.3938 121.2864 118.6095 120.1041 118.8038 119.1354 122.0609 118.799 120.4557 120.7452 121.1568 119.7789 119.0643 122.596 121.755 115.649 116.72 114.9597 128.3203 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0005 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 12 12 5 5 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 1 1 4 4 4 4 13 13 5 5 14 14 6 6 15 15 7 7 17 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 5 5 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 4 8 3 11 2 8 2 8 1 9 1 9 11 13 11 13 10 14 10 14 10 15 10 15 12 17 12 17 9 16 9 16 8 16 8 16 2 3 2 0.0005 180.0007 180.0036 -0.0018 180.0003 0.0001 0.0006 180.0004 180.0005 0.0002 0.0001 -180.0001 -0.0003 -180.0008 180.0 -0.0004 -180.0005 -0.0004 -0.0003 179.9998 -180.0006 -0.0005 -0.0003 179.9998 -0.0011 -180.0011 -180.0007 -0.0007 0.0002 180.0001 -179.9999 0.0 0.0001 180.0002 -180.0 0.0001 0.0021 -180.004 180.0021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.54809999999998 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0.000000 5.268256 0.000000 6.749654 2.312042 0.000000 2.809251 2.459049 4.153285 0.000000 4.123097 1.394163 3.595030 1.431271 0.000000 1.824541 3.724765 5.571896 1.423604 2.432347 0.000000 3.175828 2.828065 3.659899 1.447546 2.466586 2.549335 0.000000 4.647498 2.392518 4.703311 2.486173 1.411455 2.823089 3.780550 0.000000 2.778050 4.215363 6.355393 2.474336 2.821892 1.400046 3.826634 2.462785 0.000000 4.103264 3.679214 5.976170 2.847471 2.425747 2.427980 4.293025 1.406693 1.420739 0.000000 4.550569 2.471196 2.435100 2.461648 2.833909 3.791226 1.376510 4.244617 4.934982 5.101514 0.000000 5.520311 1.469633 1.242458 2.915357 2.508042 4.336839 2.489272 3.768570 5.177715 4.932392 1.461088 0.000000 2.727338 3.922593 4.570847 2.193432 3.454425 2.800069 1.094651 4.670117 4.193222 4.947441 2.145827 3.478794 0.000000 5.740324 2.593030 4.764442 3.464477 2.165402 3.915830 4.631921 1.092968 3.463724 2.192169 4.848886 4.062479 5.600035 0.000000 2.898212 5.308313 7.436959 3.461012 3.914909 2.169360 4.715506 3.452933 1.093018 2.191103 5.912206 6.247772 4.903942 4.371329 0.000000 4.952266 4.559151 6.871058 3.941931 3.420636 3.415920 5.387472 2.169343 2.174224 1.094503 6.167963 5.897959 6.027538 2.530563 2.511273 0.000000 5.174345 3.448970 2.704550 3.464278 3.926146 4.704279 2.161597 5.336263 5.930085 6.178532 1.092848 2.170581 2.500772 5.913120 6.862464 7.251221 0.000000 1.4600333 0.6031930 0.4268470 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= 135 135 135 135 135 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 3741 NPrTT= 19181 LenC2= 3473 LenP2D= 12308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.62D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -955.507158430156 -955.410651007951 0.096507422205 -955.631749549347 -0.221098541395 -955.633068769432 -0.001319220086 -955.706382291414 -0.073313521982 -955.740271627057 -0.033889335643 -955.741140141418 -0.000868514360 -955.741367979770 -0.000227838352 -955.741387734425 -0.000019754655 -955.741389543522 -0.000001809097 -955.741403777784 -0.000014234262 -955.741403311617 0.000000466166 -955.741403968181 -0.000000656564 -955.741403980179 -0.000000011998 -955.741404024744 -0.000000044564 -955.741404026655 -0.000000001912 -955.741404026757 -0.000000000102 -955.741404026735 0.000000000023 -955.741404026749 -0.000000000014 -955.741404027 19 9.528590115635e+02 -3.697669860182e+03 1.065083963731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47891600e+00 -3.91256556e-01 1.21698113e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.019496432 -0.042504615 0.000004123 -0.000263308 0.001443982 -0.000000420 -0.079165725 0.007491084 -0.000008147 -0.000999824 -0.002124655 -0.000000991 0.015989855 0.012962156 -0.000000376 -0.012366299 0.020401506 -0.000002489 0.022582389 -0.004180020 0.000002091 -0.012275022 0.000459446 0.000000233 0.009915062 0.008831800 -0.000001674 0.014544516 0.004164252 -0.000000360 -0.026049429 -0.003802912 0.000000716 0.047669314 -0.003580063 0.000008520 -0.000841371 0.000367671 0.000000051 -0.001410789 0.001179662 -0.000000364 0.001895400 -0.001642204 0.000001299 0.000801822 0.001085468 -0.000000539 0.000476977 -0.000552558 -0.000001675 0.079165725 0.016321038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.753815620670 -955.753870759285 -0.000055138615 -955.753817780855 0.000052978430 -955.753911312115 -0.000093531260 -955.753916831926 -0.000005519811 -955.753916977869 -0.000000145943 -955.753917021884 -0.000000044015 -955.753917023206 -0.000000001322 -955.753917023785 -0.000000000579 -955.753917023811 -0.000000000025 -955.753917023818 -0.000000000007 -955.753917024 11 9.521222637455e+02 -3.670414462532e+03 1.051898110703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O 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 -100.728025 -18.835435 -18.771918 -10.045667 -10.007248 -9.997275 -9.962537 -9.959560 -9.947123 -9.947111 -9.942677 -9.937955 -9.206994 -7.032756 -7.019016 -7.018676 -1.026201 -0.962108 -0.840065 -0.786541 -0.774483 -0.715118 -0.695946 -0.618654 -0.609962 -0.575520 -0.526348 -0.501926 -0.472420 -0.447328 -0.428358 -0.422301 -0.421105 -0.398944 -0.385850 -0.377061 -0.364288 -0.359655 -0.337936 -0.317434 -0.307741 -0.299266 -0.293392 -0.244504 -0.240777 -0.232236 -0.121060 -0.068456 -0.056080 -0.040518 0.012413 0.045039 0.089261 0.098183 0.104076 0.117822 0.124551 0.131642 0.144633 0.166135 0.184747 0.194533 0.199618 0.227878 0.229200 0.243967 0.265371 0.271299 0.293560 0.295665 0.307234 0.326520 0.327674 0.332514 0.333606 0.338361 0.349029 0.359661 0.373185 0.380622 0.383454 0.402631 0.406152 0.418254 0.434781 0.458540 0.478656 0.499937 0.505505 0.523827 0.542633 0.560568 0.586552 0.620236 0.646872 0.659490 0.676772 0.685433 0.716148 0.725911 0.757223 0.778725 0.808074 0.818713 0.849664 0.872172 0.902152 0.933010 0.948115 0.952596 0.995051 1.025547 1.090769 1.113259 1.142777 1.175753 1.190534 1.234366 1.359789 1.413536 1.652339 1.721740 5.855430 5.889280 5.906199 8.813913 22.211242 22.409375 22.482970 22.523975 22.549030 22.616149 22.639441 22.687489 22.744409 41.496646 41.539024 217.719667 137.016855 29.114942 29.116694 15.957295 15.954721 15.955621 15.952892 15.954453 15.955363 15.955105 15.954668 15.954153 21.398195 20.479200 20.497653 20.497533 2.506342 2.737114 1.900413 2.374130 1.622834 1.796101 2.014278 1.620132 1.856967 1.674673 1.654732 1.326445 1.521323 1.324255 1.378955 1.491651 1.830055 1.519652 2.209212 1.295286 1.684296 1.676402 1.689330 2.189537 1.387821 1.834319 2.400814 2.455325 1.609576 1.763817 1.708799 1.649569 1.739528 2.746080 1.889123 2.572970 2.013830 1.412246 1.643820 1.363321 1.267331 1.860163 1.741044 1.459899 1.115086 1.536993 1.212961 1.233851 1.293363 1.821670 1.279071 1.880833 1.914473 1.362032 1.624555 1.396896 2.109080 1.683835 1.349798 1.685536 1.758095 2.227723 2.339639 1.469752 1.767610 1.518140 2.068274 1.515297 2.238575 2.321935 1.974789 2.821838 1.561013 2.904784 2.187235 2.679994 3.279071 2.538497 2.950857 2.062129 3.185673 2.526212 2.710356 2.682128 2.282488 2.626199 2.690698 2.740715 2.782875 2.746799 2.895240 2.948816 2.895483 2.910575 2.973242 3.141439 2.980930 2.686735 2.942656 3.151311 2.977010 3.028304 2.820632 2.953636 5.181972 5.395779 16.517410 16.577882 16.511891 34.876665 57.409171 57.406571 57.397356 57.401528 57.407931 57.398479 57.399519 57.392534 57.382286 105.846626 105.840821 561.958926 9.521222637455D+02 PT421.300S Wed Jan 3 22:30:14 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O C C C C C C C C C H H H H H 0.006024 -0.231333 -0.150910 0.429507 0.186691 -0.318198 -0.196319 -0.367501 -0.267785 -0.181799 -0.306549 0.099361 0.263558 0.274428 0.260999 0.243314 0.256512 0.00000 -9.99728 -9.96254 -9.95956 -9.94712 -9.94711 -9.94268 -9.93796 -9.20699 -7.03276 -7.01902 -7.01868 -1.02620 -0.96211 -0.84007 -0.78654 -0.77448 -0.71512 -0.69595 -0.61865 -0.60996 -0.57552 -0.52635 -0.50193 -0.47242 -0.44733 -0.42836 -0.42230 -0.42111 -0.39894 -0.38585 -0.37706 -0.36429 -0.35965 -0.33794 -0.31743 -0.30774 -0.29927 -0.29339 -0.24450 -0.24078 -0.23224 -0.12106 -0.06846 -0.05608 -0.04052 0.01241 0.04504 0.08926 0.09818 0.10408 0.11782 0.12455 0.13164 0.14463 0.16614 0.18475 0.19453 0.19962 0.22788 0.22920 0.24397 0.26537 0.27130 0.29356 0.29566 0.30723 0.32652 0.32767 0.33251 0.33361 0.33836 0.34903 0.35966 0.37319 0.38062 0.38345 0.40263 0.40615 0.41825 0.43478 0.45854 0.47866 0.49994 0.50550 0.52383 0.54263 0.56057 0.58655 0.62024 0.64687 0.65949 0.67677 0.68543 0.71615 0.72591 0.75722 0.77872 0.80807 0.81871 0.84966 0.87217 0.90215 0.93301 0.94812 0.95260 0.99505 1.02555 1.09077 1.11326 1.14278 1.17575 1.19053 1.23437 1.35979 1.41354 1.65234 1.72174 5.85543 5.88928 5.90620 8.81391 22.21124 22.40937 22.48297 22.52398 22.54903 22.61615 22.63944 22.68749 22.74441 41.49665 41.53902 217.71967 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72802 -18.83543 -18.77192 -10.04567 -10.00725 -9.99728 -9.96254 -9.95956 -9.94712 -9.94711 -9.94268 -9.93796 -9.20699 -7.03276 -7.01902 -7.01868 -1.02620 -0.96211 -0.84007 -0.78654 -0.77448 -0.71512 -0.69595 -0.61865 -0.60996 -0.57552 -0.52635 -0.50193 -0.47242 -0.44733 -0.42836 -0.42230 -0.42111 -0.39894 -0.38585 -0.37706 -0.36429 -0.35965 -0.33794 -0.31743 -0.30774 -0.29927 -0.29339 -0.24450 -0.24078 -0.23224 -0.12106 -0.06846 -0.05608 -0.04052 0.01241 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-0.21009 0.68318 1.43467 0.00003 -0.76939 -0.00004 -0.40646 -0.00013 -1.02800 2.16458 0.05260 -0.06987 -0.00005 0.23864 -1.62052 1.89015 -0.09328 -0.74047 0.36529 1.52351 -0.00010 -0.95404 -0.33831 0.00021 0.51108 0.83644 0.00047 -0.85692 0.40006 -0.13667 0.50290 0.86350 -0.27495 -1.62348 1.26584 0.88526 -0.64893 -0.24525 -1.45440 2.62385 -0.74761 -0.92450 -3.49136 -0.66519 -0.25039 0.15509 0.00000 -0.02881 -0.04400 -0.05928 -0.05257 -0.07102 -0.00126 -0.05333 0.06329 -0.00679 -0.06387 -0.08142 0.05752 0.00756 -0.03351 -0.01201 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 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22401 0.97480 1.00993 1.09036 0.92902 1.79969 1.78527 1.80243 0.22741 0.22862 0.22773 0.88570 0.70118 0.91493 0.89422 0.62847 0.97120 1.13240 0.85924 0.95468 0.89989 0.99535 1.19664 1.22413 0.15140 0.37635 0.45768 1.13255 0.85910 0.98172 0.85384 1.06317 1.28709 1.01805 0.21649 0.40774 0.36481 1.17425 0.81394 0.75042 0.40155 0.90868 0.90665 0.82818 -0.27760 -0.18970 0.22755 1.17444 0.81379 0.77404 0.35116 0.77065 0.95754 0.80564 0.00415 -0.03069 0.19069 1.17449 0.81384 0.74299 0.73533 0.91844 0.78790 0.82589 0.02220 0.01032 0.25567 1.17444 0.81400 0.76263 0.51702 0.93140 0.95138 0.71341 0.00436 0.12541 0.21754 1.17434 0.81411 0.75168 0.54079 0.91580 0.93675 0.77998 0.04878 0.15576 0.23622 1.17436 0.81410 0.75190 0.53044 0.94823 0.89514 0.78028 0.15769 -0.01813 0.22896 1.17443 0.81415 0.75891 0.53462 0.92781 0.92939 0.73974 0.01602 0.05764 0.23612 1.17435 0.81416 0.75527 0.52778 0.94229 0.90150 0.78228 0.03443 0.11802 0.24381 1.17463 0.81394 0.80276 0.25681 0.83260 0.85174 0.75957 0.04675 0.17249 0.16749 0.50919 0.22577 0.50862 0.21826 0.51028 0.22630 0.51334 0.24218 0.50779 0.23446 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O C C C C C C C C C H H H H H -0.038813 -0.247765 -0.184577 0.456088 0.188600 -0.287068 -0.211586 -0.354205 -0.262981 -0.188833 -0.293884 0.121211 0.265037 0.273116 0.263425 0.244482 0.257754 0.00000 1.60013534e+00 -2.27443882e-01 4.02508779e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0671 -0.5781 0.0001 4.1080 -85.6788 -67.8293 -77.4513 11.9752 -0.0012 -0.0012 -8.6924 9.1572 -0.4648 11.9752 -0.0012 -0.0012 29.8928 53.3702 -0.0309 -18.0938 11.5169 -0.0105 -25.0556 15.9774 -0.0102 0.0003 -2186.8033 -926.1009 -81.1383 210.3710 -0.0174 152.6133 0.0453 -0.0118 0.0660 -483.3966 -357.6612 -196.8415 0.0160 -0.0112 29.1289 0 -955.753917 7.359E-9 4.278E-4 -6.462553,6.8081307,-0.3455777,8.9032528,-0.0008846,-0.0009241 C01 [X(C9H5Cl1O2)] 1.6001353 -0.2274439 0.0000403 @ -0.000000753 0.000022742 0.000000213 -0.001154579 -0.001125095 0.000002217 0.000208604 -0.000519465 0.000004860 0.000279271 -0.000222524 0.000000337 0.000666508 -0.000017243 0.000001365 -0.000267051 0.000424845 -0.000000289 -0.000717007 -0.000369618 -0.000000087 -0.000040652 -0.000022755 0.000000007 0.000303895 -0.000464898 0.000000063 -0.000102230 0.000326449 -0.000000268 0.000542529 -0.000223325 0.000003583 0.000414235 0.001977676 -0.000012104 0.000186149 0.000056187 -0.000000514 0.000020790 0.000009201 0.000000101 -0.000138286 -0.000013613 -0.000000090 -0.000087671 0.000063683 0.000000070 -0.000113751 0.000097754 0.000000537 175.54809999999998 AuxInfo=1/0/N:10,9,8,7,11,4,6,5,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:17ClOO1C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s4;s1s4;s4;s5;s6;s8s9;s7;s2s3s11;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000230978 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C9H5ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.54809999999998 0 1 AuxInfo=1/0/N:10,9,8,7,11,4,6,5,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:17ClOO1C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s4;s1s4;s4;s5;s6;s8s9;s7;s2s3s11;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3612.inp" -scrdir="/scratch/" chk=000230978-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 000230978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 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 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| 0.001975 0.000421 0.007287 0.002188 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.353907e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 710.6401825598 138 320 138 46 46 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.54809999999998 AuxInfo=1/0/N:10,9,8,7,11,4,6,5,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:17ClOO1C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s4;s1s4;s4;s5;s6;s8s9;s7;s2s3s11;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.268256 0.000000 6.749653 2.312043 0.000000 2.809250 2.459049 4.153285 0.000000 4.123097 1.394162 3.595030 1.431271 0.000000 1.824541 3.724765 5.571896 1.423604 2.432348 0.000000 3.175828 2.828065 3.659900 1.447546 2.466586 2.549335 0.000000 4.647497 2.392517 4.703311 2.486173 1.411455 2.823088 3.780550 0.000000 2.778050 4.215362 6.355393 2.474336 2.821891 1.400046 3.826633 2.462784 0.000000 4.103264 3.679213 5.976170 2.847471 2.425747 2.427979 4.293024 1.406693 1.420739 0.000000 4.550569 2.471196 2.435100 2.461648 2.833909 3.791226 1.376510 4.244617 4.934982 5.101514 0.000000 5.520311 1.469633 1.242459 2.915357 2.508042 4.336839 2.489273 3.768569 5.177715 4.932392 1.461089 0.000000 2.727338 3.922593 4.570847 2.193432 3.454425 2.800070 1.094650 4.670117 4.193222 4.947441 2.145827 3.478795 0.000000 5.740324 2.593029 4.764442 3.464478 2.165402 3.915831 4.631921 1.092969 3.463725 2.192169 4.848887 4.062479 5.600035 0.000000 2.898212 5.308313 7.436960 3.461012 3.914910 2.169361 4.715506 3.452933 1.093018 2.191104 5.912207 6.247772 4.903943 4.371329 0.000000 4.952266 4.559151 6.871058 3.941931 3.420636 3.415920 5.387472 2.169343 2.174224 1.094503 6.167963 5.897959 6.027539 2.530563 2.511273 0.000000 5.174344 3.448970 2.704550 3.464278 3.926146 4.704279 2.161597 5.336262 5.930084 6.178531 1.092848 2.170582 2.500771 5.913120 6.862464 7.251221 0.000000 C9H5ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.54809999999998 AuxInfo=1/0/N:10,9,8,7,11,4,6,5,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:17ClOO1C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s4;s1s4;s4;s5;s6;s8s9;s7;s2s3s11;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 1.4600335 0.6031930 0.4268470 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= 3741 NPrTT= 19181 LenC2= 3473 LenP2D= 12308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.62D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -955.530852499756 -955.353068430175 0.177784069582 -955.625534581865 -0.272466151691 -955.649994213234 -0.024459631368 -955.740568741532 -0.090574528299 -955.752201336360 -0.011632594827 -955.753646562584 -0.001445226224 -955.753754773914 -0.000108211330 -955.753789769645 -0.000034995731 -955.753791145363 -0.000001375718 -955.753931891326 -0.000140745964 -955.753931817548 0.000000073778 -955.753931898430 -0.000000080882 -955.753932071650 -0.000000173221 -955.753932107062 -0.000000035412 -955.753932108537 -0.000000001475 -955.753932108635 -0.000000000098 -955.753932108650 -0.000000000015 -955.753932108659 -0.000000000009 -955.753932109 19 9.521223639766e+02 -3.670415070850e+03 1.051898592205e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418772. IVT= 77596 IEndB= 77596 NGot= 939524096 MDV= 893448065 LenX= 893448065 LenY= 893428580 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= 9591 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346485. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.84D-15 1.85D-09 XBig12= 5.91D+02 1.50D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.84D-15 1.85D-09 XBig12= 1.48D+02 2.61D+00. 51 vectors produced by pass 2 Test12= 7.84D-15 1.85D-09 XBig12= 1.40D+00 2.09D-01. 51 vectors produced by pass 3 Test12= 7.84D-15 1.85D-09 XBig12= 1.87D-03 5.83D-03. 48 vectors produced by pass 4 Test12= 7.84D-15 1.85D-09 XBig12= 5.47D-07 8.29D-05. 11 vectors produced by pass 5 Test12= 7.84D-15 1.85D-09 XBig12= 6.21D-11 7.91D-07. 2 vectors produced by pass 6 Test12= 7.84D-15 1.85D-09 XBig12= 1.05D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 265 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.036 -13.371 129.976 0.001 0.010 41.960 405.274 -36.543 273.597 0.004 0.025 60.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT564.400S Wed Jan 3 22:34:07 2018 -100.72801 -18.83543 -18.77191 -10.04567 -10.00724 -9.99727 -9.96253 -9.95955 -9.94712 -9.94711 -9.94267 -9.93795 -9.20698 -7.03275 -7.01900 -7.01866 -1.02620 -0.96210 -0.84006 -0.78654 -0.77448 -0.71511 -0.69594 -0.61865 -0.60996 -0.57552 -0.52634 -0.50193 -0.47242 -0.44733 -0.42835 -0.42230 -0.42110 -0.39894 -0.38585 -0.37706 -0.36428 -0.35965 -0.33793 -0.31743 -0.30773 -0.29926 -0.29339 -0.24450 -0.24077 -0.23223 -0.12105 -0.06845 -0.05607 -0.04051 0.01242 0.04505 0.08927 0.09819 0.10409 0.11783 0.12455 0.13165 0.14465 0.16614 0.18475 0.19454 0.19966 0.22796 0.22921 0.24399 0.26543 0.27129 0.29356 0.29567 0.30725 0.32652 0.32768 0.33255 0.33362 0.33834 0.34906 0.35966 0.37317 0.38064 0.38346 0.40263 0.40614 0.41824 0.43478 0.45853 0.47864 0.49997 0.50552 0.52384 0.54262 0.56055 0.58655 0.62026 0.64689 0.65949 0.67678 0.68541 0.71620 0.72590 0.75721 0.77876 0.80809 0.81870 0.84965 0.87217 0.90218 0.93308 0.94814 0.95263 0.99505 1.02556 1.09072 1.11331 1.14281 1.17575 1.19058 1.23437 1.35981 1.41353 1.65236 1.72176 5.85537 5.88928 5.90622 8.81392 22.21125 22.40938 22.48297 22.52398 22.54903 22.61616 22.63944 22.68749 22.74442 41.49665 41.53903 217.71968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O C C C C C C C C C H H H H H -0.038780 -0.247793 -0.184584 0.456126 0.188746 -0.287110 -0.211640 -0.354203 -0.263027 -0.188834 -0.293980 0.121252 0.265035 0.273113 0.263438 0.244478 0.257762 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O C C C C C C C C C -0.038780 -0.247793 -0.184584 0.456126 0.188746 -0.287110 0.053396 -0.081090 0.000411 0.055645 -0.036217 0.121252 0.00000 -1.61038562e+00 1.38633427e-01 -3.97985449e-05 1.72036067e+02 -1.33705436e+01 1.29975785e+02 1.29762460e-03 1.01652363e-02 4.19598790e+01 -6.0914 -1.3400 -0.0027 -0.0021 0.0026 6.8177 81.5449 126.3583 184.7938 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 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 81.5421 126.3514 184.7938 202.8094 256.5185 329.7753 369.0632 379.7774 437.6056 481.4369 505.5171 537.8689 563.1700 620.4408 662.1469 710.5242 744.5913 770.3637 791.9859 810.6468 843.0132 897.5631 908.6558 974.9966 995.4954 1037.4227 1058.5001 1136.2979 1173.2525 1202.4226 1241.2499 1249.3232 1373.7915 1393.2732 1427.8777 1456.5105 1549.5164 1594.4613 1617.2092 1696.0529 3154.0800 3156.3943 3178.2727 3187.9177 3189.6777 7.8923 6.5301 13.2701 4.8265 5.8231 8.9475 9.6517 3.9387 9.4014 6.5361 3.2415 7.0627 5.1700 9.5241 3.2614 7.4507 3.1167 7.9831 1.5840 5.1571 1.6495 1.3805 8.7238 1.3337 1.2993 3.5671 1.9037 2.3350 1.2608 1.5224 2.1873 1.9280 1.9806 5.8960 2.5322 3.7801 6.6167 7.6982 7.5673 11.0895 1.0882 1.0895 1.0930 1.0988 1.0966 0.0309 0.0614 0.2670 0.1170 0.2258 0.5733 0.7746 0.3347 1.0607 0.8926 0.4881 1.2039 0.9661 2.1601 0.8425 2.2162 1.0181 2.7913 0.5854 1.9967 0.6907 0.6552 4.2438 0.7470 0.7587 2.2619 1.2567 1.7763 1.0225 1.2969 1.9856 1.7730 2.2023 6.7434 3.0418 4.7248 9.3601 11.5310 11.6606 18.7949 6.3781 6.3954 6.5051 6.5796 6.5732 4.6909 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