Gaussian 09 GINC-KIMIK2031 CBGUSER 000251984 EM64L-G09RevD.01 8-Feb-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 289.04999999999984 0 1 AuxInfo=1/0/N:17,12,13,14,15,16,7,8,9,10,18,19,11,1,2,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s10;s6s13;s12s16;s1s14;s2s15s18;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28028.inp" -scrdir="/scratch/" chk=000251984.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 000251984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 3 3 0 0 0 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 18 18 19 11 6 6 16 8 9 12 10 14 11 13 11 15 17 20 16 21 18 22 19 23 17 24 19 1.7102 1.7083 1.1992 1.2198 1.2181 1.4807 1.4788 1.4305 1.3853 1.4305 1.3819 1.5068 1.3781 1.5105 1.3782 1.4067 1.0896 1.4162 1.098 1.412 1.0904 1.4133 1.094 1.3992 1.0985 1.3952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 5 8 8 9 7 7 10 7 7 11 8 8 11 3 3 9 7 7 17 9 9 16 8 8 18 10 10 19 6 6 13 12 12 16 1 1 14 2 2 15 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 16 16 16 17 17 17 18 18 18 19 19 19 5 16 16 9 12 12 10 14 14 11 13 13 11 15 15 9 10 10 17 20 20 16 21 21 18 22 22 19 23 23 13 17 17 16 24 24 14 19 19 15 18 18 125.2231 117.2771 117.4998 108.3977 130.696 120.9062 108.402 130.6911 120.9069 109.5237 121.3225 129.1538 109.4131 121.5522 129.0347 127.9664 127.77 104.2636 118.3164 121.5128 120.1708 117.1964 122.1977 120.6059 117.5195 122.1688 120.3117 117.4901 121.7432 120.7667 118.8434 119.1813 121.9753 120.2832 120.1797 119.5372 118.7183 119.801 121.4808 118.9695 119.98 121.0506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 4 4 5 5 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 7 7 13 13 7 7 11 11 8 8 15 15 8 8 11 11 7 7 20 20 9 9 21 21 8 8 22 22 10 10 23 23 6 6 13 13 1 1 14 14 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 13 17 13 17 10 14 10 14 11 13 11 13 17 20 17 20 11 15 11 15 18 22 18 22 3 10 3 10 16 21 16 21 3 9 3 9 19 23 19 23 16 24 16 24 6 17 6 17 1 19 1 19 2 18 2 18 12 24 12 24 2 15 2 15 179.9142 -0.0863 -0.0137 179.9858 -0.0013 179.9884 -179.9877 0.002 0.0251 -179.9826 -179.987 0.0053 179.9835 -0.0144 -0.0015 -179.9993 -0.023 179.9852 179.9862 -0.0057 -179.9849 0.0111 0.0037 179.9997 -179.9707 -0.0375 0.0378 179.971 -0.0052 -179.9979 179.9854 -0.0073 179.97 0.0367 -0.0389 -179.9722 0.0046 179.9973 -179.9855 0.0071 -0.0022 179.9992 179.9957 -0.003 -179.999 0.0015 -0.0062 179.9944 179.9944 -0.001 -0.0017 -179.9971 -179.994 -0.0019 0.0133 -179.9946 -179.9973 0.0014 0.0022 -179.9991 -0.0032 -179.9952 179.9921 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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 24 24 24 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= 8778 NPrTT= 44963 LenC2= 7327 LenP2D= 24108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.95D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00624 0.00863 0.01434 0.01574 0.01620 0.01676 0.01714 0.01795 0.01996 0.02004 0.02046 0.02049 0.02055 0.02135 0.02140 0.02164 0.02180 0.02184 0.02208 0.04436 0.09652 0.14618 0.15845 0.16000 0.16006 0.16011 0.18063 0.21607 0.22516 0.24013 0.24260 0.24680 0.24892 0.25000 0.25000 0.25000 0.25003 0.25018 0.25036 0.25755 0.27538 0.29885 0.30742 0.31140 0.33849 0.33924 0.34171 0.34373 0.34789 0.34800 0.34872 0.36365 0.39024 0.41089 0.41191 0.43049 0.44536 0.44720 0.46868 0.47285 0.47538 0.48491 0.50219 0.70766 0.95856 1.02804 RFO step: Lambda=-7.75341325D-07. 1 2 0.00026322 0.00000009 0.00000017 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.40966 3.41032 2.37765 2.44064 2.43832 2.80660 2.80357 2.70222 2.65933 2.69659 2.65243 2.85050 2.64252 2.84376 2.64603 2.67298 2.06795 2.67706 2.06581 2.67791 2.06657 2.67372 2.06693 2.67255 2.06602 2.67758 2.16868 2.05848 2.05602 1.89089 2.29295 2.09934 1.89484 2.28976 2.09858 1.90383 2.12896 2.25039 1.90557 2.12513 2.25248 2.22626 2.22728 1.82965 2.07148 2.12120 2.09050 2.03613 2.13544 2.11162 2.06261 2.13737 2.08321 2.06004 2.11414 2.10901 2.07374 2.06912 2.14033 2.09012 2.12198 2.07109 2.05871 2.10710 2.11737 2.06914 2.11141 2.10264 -3.14135 0.00026 -0.00027 3.14134 0.00001 3.14154 -3.14154 0.00000 0.00011 -3.14152 -3.14152 0.00003 3.14152 -0.00005 -0.00001 -3.14158 -0.00012 3.14152 3.14152 -0.00003 -3.14151 0.00005 0.00002 3.14158 -3.14118 -0.00018 0.00046 3.14145 -0.00002 3.14159 3.14152 -0.00005 3.14118 0.00019 -0.00046 -3.14146 0.00002 3.14158 -3.14152 0.00005 -0.00001 -3.14158 3.14156 -0.00001 -3.14158 0.00000 -0.00001 3.14157 3.14159 0.00000 0.00002 -3.14157 3.14157 0.00000 0.00001 -3.14156 -3.14159 -0.00002 0.00002 3.14159 0.00001 3.14158 -3.14158 -0.00001 -0.00018 -0.00018 -0.00019 0.00002 0.00005 -0.00011 0.00000 0.00006 0.00009 -0.00002 -0.00002 0.00013 -0.00007 0.00015 -0.00004 0.00000 0.00002 0.00005 0.00004 0.00012 0.00005 0.00012 0.00003 0.00002 0.00003 0.00018 0.00019 -0.00010 -0.00009 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00005 -0.00002 -0.00002 0.00009 0.00001 -0.00009 0.00000 0.00004 -0.00004 0.00008 -0.00002 -0.00006 0.00011 -0.00004 -0.00007 0.00011 -0.00002 -0.00009 0.00000 0.00007 -0.00006 0.00003 -0.00003 0.00001 0.00003 0.00007 -0.00010 0.00002 0.00007 -0.00009 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 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 -0.00020 -0.00020 -0.00010 -0.00018 -0.00018 0.00064 0.00003 0.00003 0.00009 -0.00006 0.00001 0.00024 0.00002 0.00024 0.00000 0.00009 0.00004 0.00004 0.00000 0.00018 0.00005 0.00018 0.00003 -0.00004 -0.00001 0.00010 0.00006 -0.00008 0.00002 -0.00001 0.00002 -0.00002 0.00005 0.00004 -0.00009 0.00005 -0.00004 -0.00001 0.00005 -0.00009 0.00004 0.00011 0.00004 -0.00014 0.00002 0.00007 -0.00009 0.00006 0.00001 -0.00008 0.00026 -0.00005 -0.00020 0.00026 0.00002 -0.00027 -0.00001 0.00003 -0.00001 -0.00001 -0.00009 0.00010 0.00018 -0.00001 -0.00017 0.00016 0.00000 -0.00016 0.00015 0.00014 -0.00015 -0.00016 0.00000 0.00004 -0.00003 0.00000 -0.00007 -0.00004 -0.00004 -0.00001 0.00005 0.00003 0.00000 -0.00001 0.00007 0.00004 0.00004 0.00001 -0.00004 -0.00003 0.00000 0.00001 -0.00018 0.00011 -0.00021 0.00008 0.00001 -0.00001 0.00005 0.00003 0.00018 -0.00011 0.00021 -0.00008 -0.00001 0.00000 -0.00005 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00067 -0.00068 -0.00024 0.00002 0.00005 -0.00103 -0.00005 0.00016 0.00006 -0.00005 -0.00012 0.00022 -0.00023 0.00030 -0.00013 -0.00011 0.00001 0.00011 0.00014 0.00015 0.00008 0.00015 0.00007 0.00006 0.00010 0.00024 0.00068 -0.00033 -0.00035 -0.00002 0.00005 -0.00003 0.00001 0.00000 -0.00001 0.00012 -0.00014 0.00002 0.00016 -0.00010 -0.00006 0.00028 -0.00001 -0.00027 0.00000 0.00016 -0.00015 0.00034 -0.00007 -0.00027 0.00023 -0.00010 -0.00012 0.00024 -0.00005 -0.00020 0.00006 0.00031 -0.00036 0.00019 -0.00018 -0.00002 0.00001 0.00020 -0.00021 -0.00006 0.00020 -0.00015 -0.00052 -0.00052 0.00051 0.00050 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00004 0.00003 0.00003 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00023 0.00004 -0.00023 0.00004 0.00001 0.00002 0.00001 0.00001 0.00022 -0.00005 0.00023 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00087 -0.00088 -0.00034 -0.00017 -0.00013 -0.00039 -0.00002 0.00019 0.00015 -0.00011 -0.00010 0.00047 -0.00021 0.00054 -0.00013 -0.00002 0.00004 0.00015 0.00014 0.00032 0.00013 0.00034 0.00011 0.00002 0.00010 0.00035 0.00074 -0.00041 -0.00034 -0.00003 0.00008 -0.00005 0.00006 0.00004 -0.00010 0.00016 -0.00017 0.00001 0.00021 -0.00019 -0.00002 0.00038 0.00003 -0.00041 0.00001 0.00023 -0.00025 0.00040 -0.00005 -0.00035 0.00048 -0.00016 -0.00032 0.00050 -0.00003 -0.00047 0.00004 0.00033 -0.00037 0.00018 -0.00027 0.00009 0.00019 0.00019 -0.00038 0.00010 0.00021 -0.00031 -0.00037 -0.00038 0.00036 0.00035 -0.00001 0.00004 -0.00005 0.00000 -0.00009 -0.00006 -0.00006 -0.00003 0.00006 0.00004 0.00002 0.00000 0.00011 0.00007 0.00007 0.00003 -0.00007 -0.00005 -0.00002 0.00000 -0.00040 0.00015 -0.00044 0.00012 0.00002 0.00001 0.00006 0.00004 0.00040 -0.00016 0.00044 -0.00012 -0.00001 0.00001 -0.00006 -0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 3.40879 3.40943 2.37730 2.44048 2.43819 2.80622 2.80355 2.70241 2.65948 2.69648 2.65233 2.85097 2.64231 2.84430 2.64589 2.67296 2.06799 2.67721 2.06595 2.67823 2.06670 2.67406 2.06704 2.67257 2.06611 2.67793 2.16942 2.05808 2.05569 1.89086 2.29303 2.09929 1.89490 2.28980 2.09848 1.90399 2.12879 2.25040 1.90578 2.12494 2.25246 2.22664 2.22731 1.82924 2.07150 2.12143 2.09026 2.03654 2.13538 2.11127 2.06309 2.13721 2.08289 2.06053 2.11412 2.10853 2.07378 2.06945 2.13995 2.09030 2.12171 2.07118 2.05890 2.10729 2.11699 2.06924 2.11162 2.10233 3.14147 -0.00012 0.00009 -3.14150 0.00000 3.14158 -3.14158 0.00000 0.00002 -3.14158 -3.14158 0.00000 3.14158 -0.00001 0.00001 -3.14159 -0.00001 3.14158 3.14158 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14158 -0.00003 0.00002 3.14157 0.00000 -3.14159 3.14158 -0.00001 3.14158 0.00003 -0.00002 -3.14157 0.00000 3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000057 0.000997 0.000263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.527018e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 18 18 19 11 6 6 16 8 9 12 10 14 11 13 11 15 17 20 16 21 18 22 19 23 17 24 19 1.8043 1.8047 1.2582 1.2915 1.2903 1.4852 1.4836 1.43 1.4073 1.427 1.4036 1.5084 1.3984 1.5049 1.4002 1.4145 1.0943 1.4166 1.0932 1.4171 1.0936 1.4149 1.0938 1.4143 1.0933 1.4169 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 5 8 8 9 7 7 10 7 7 11 8 8 11 3 3 9 7 7 17 9 9 16 8 8 18 10 10 19 6 6 13 12 12 16 1 1 14 2 2 15 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 16 16 16 17 17 17 18 18 18 19 19 19 5 16 16 9 12 12 10 14 14 11 13 13 11 15 15 9 10 10 17 20 20 16 21 21 18 22 22 19 23 23 13 17 17 16 24 24 14 19 19 15 18 18 124.2562 117.9425 117.8013 108.3401 131.3765 120.2833 108.5662 131.1938 120.24 109.0815 121.9807 128.9379 109.1812 121.7611 129.0576 127.5551 127.6139 104.831 118.6873 121.5358 119.7769 116.6618 122.3514 120.9867 118.1788 122.462 119.3592 118.0313 121.1315 120.8372 118.8166 118.5517 122.6317 119.7551 121.5803 118.6646 117.9554 120.7281 121.3165 118.5527 120.975 120.4722 -DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 4 4 5 5 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 7 7 13 13 7 7 11 11 8 8 15 15 8 8 11 11 7 7 20 20 9 9 21 21 8 8 22 22 10 10 23 23 6 6 13 13 1 1 14 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 16 16 16 16 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 13 17 13 17 10 14 10 14 11 13 11 13 17 20 17 20 11 15 11 15 18 22 18 22 3 10 3 10 16 21 16 21 3 9 3 9 19 23 19 23 16 24 16 24 6 17 6 17 1 19 1 19 2 18 2 18 12 24 12 24 2 15 2 180.014 0.0147 -0.0153 -180.0147 0.0003 179.9971 -179.9968 0.0 0.0066 -179.9957 -179.996 0.0017 179.9961 -0.0027 -0.0007 -179.9995 -0.007 179.9956 179.9958 -0.0016 -179.9955 0.003 0.001 179.9995 -179.9763 -0.0105 0.0262 179.992 -0.0013 -180.0 179.9959 -0.0028 179.9764 0.0107 -0.0265 -179.9923 0.001 179.9994 -179.9958 0.0027 -0.0006 180.0008 179.9982 -0.0003 -179.9993 0.0 -0.0006 179.9987 180.0 0.0001 0.0014 -179.9985 179.9989 0.0001 0.0005 -179.9983 180.0003 -0.0011 0.001 179.9996 0.0007 -180.0005 180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.04999999999984 AuxInfo=1/0/N:17,12,13,14,15,16,7,8,9,10,18,19,11,1,2,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s10;s6s13;s12s16;s1s14;s2s15s18;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.098750 0.000000 6.880652 5.721755 0.000000 10.001830 10.834233 6.686874 0.000000 10.228424 10.423568 5.432359 2.164585 0.000000 9.500376 10.025578 5.549746 1.219797 1.218052 0.000000 5.288961 5.941322 3.559946 4.920409 4.941341 4.249955 0.000000 3.959530 4.487460 3.560502 6.399058 6.317613 5.705357 1.478805 0.000000 6.314162 6.330849 2.435451 4.694250 4.105706 3.739587 1.430537 2.359797 0.000000 4.479366 3.957102 2.436864 6.999626 6.466469 6.109153 2.359830 1.430499 2.381881 0.000000 5.970101 5.300740 1.199152 6.131355 5.242445 5.095888 2.399473 2.400878 1.506761 1.510475 0.000000 5.876929 7.056773 4.820886 4.131629 4.742988 3.781426 1.385271 2.603331 2.449721 3.718368 3.715454 0.000000 7.629188 7.694476 3.117081 3.580328 2.731066 2.494308 2.448564 3.672928 1.378138 3.737842 2.606117 2.858514 0.000000 2.690578 4.014972 4.818715 7.363197 7.541498 6.815342 2.600264 1.381928 3.715025 2.446803 3.714263 3.283057 4.978918 0.000000 4.013424 2.693365 3.115318 8.377502 7.781014 7.474677 3.674312 2.451308 3.737078 1.378166 2.608243 4.984079 5.067133 2.861501 0.000000 8.030293 8.580803 4.503363 2.309969 2.311231 1.480721 2.769345 4.226514 2.385178 4.701987 3.841473 2.433385 1.416237 5.342064 6.077970 0.000000 7.281954 8.317147 5.195760 2.725408 3.567457 2.484042 2.397149 3.829926 2.787307 4.705263 4.275541 1.406672 2.462123 4.666618 6.054169 1.399161 0.000000 1.710232 2.691931 5.178088 8.698264 8.706095 8.073893 3.824187 2.388838 4.693869 2.769210 4.261756 4.669155 6.042819 1.411976 2.444994 6.593178 6.031893 0.000000 2.691299 1.708253 4.500464 9.137982 8.811678 8.356872 4.235403 2.779301 4.706005 2.386401 3.844688 5.356239 6.081988 2.449008 1.413298 6.900275 6.608896 1.395172 0.000000 5.467594 7.114510 5.721992 4.789790 5.700372 4.652316 2.164296 2.925379 3.447268 4.257068 4.562586 1.089625 3.948122 3.128061 5.375352 3.420295 2.169485 4.534257 5.468492 0.000000 8.476850 8.213339 2.998544 3.921887 2.433903 2.712516 3.457549 4.530060 2.171957 4.303042 2.924373 3.956351 1.097983 5.886064 5.526602 2.189679 3.452919 6.833838 6.689417 5.045914 0.000000 2.839551 4.868309 5.726699 7.261388 7.751154 6.887414 2.933340 2.168703 4.264172 3.449535 4.568503 3.138838 5.380563 1.090409 3.951781 5.463978 4.538345 2.176415 3.432598 2.628771 6.382287 0.000000 4.876759 2.854690 2.985460 8.984944 8.148256 7.994299 4.521695 3.452879 4.290777 2.163972 2.915175 5.881711 5.515313 3.955520 1.094039 6.675868 6.836634 3.436499 2.185460 6.369245 5.778369 5.045756 0.000000 7.929063 9.231552 6.287361 2.405710 3.891891 2.683929 3.398331 4.761109 3.885514 5.745169 5.373383 2.176959 3.448626 5.424049 7.072629 2.163304 1.098530 6.825715 7.528542 2.506553 4.346536 5.106446 7.893358 0.000000 0.8670264 0.1388188 0.1196601 -14.23314 -10.02101 -10.00420 -10.00038 -9.98702 -9.96509 -9.96122 -9.95901 -9.95784 -9.95677 -9.95634 -9.95310 -9.95047 -9.94912 -9.22288 -9.21941 -7.04839 -7.04495 -7.03491 -7.03370 -7.03137 -7.03025 -1.18491 -1.01905 -1.01514 -0.89052 -0.85683 -0.83384 -0.82127 -0.77288 -0.74573 -0.72452 -0.71178 -0.65371 -0.64387 -0.59727 -0.58385 -0.56100 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H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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AuxInfo=1/0/N:17,12,13,14,15,16,7,8,9,10,18,19,11,1,2,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s10;s6s13;s12s16;s1s14;s2s15s18;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.267654 0.000000 7.037702 5.820982 0.000000 10.172028 11.050033 6.800080 0.000000 10.416876 10.598561 5.473844 2.282331 0.000000 9.632065 10.175459 5.588900 1.291533 1.290304 0.000000 5.396811 6.077844 3.611090 5.001799 5.022231 4.276920 0.000000 4.071196 4.621150 3.607323 6.485177 6.395623 5.735651 1.483585 0.000000 6.429889 6.453942 2.484355 4.777115 4.167469 3.758309 1.429954 2.362384 0.000000 4.595758 4.071342 2.481704 7.088275 6.528779 6.135104 2.363346 1.426973 2.387883 0.000000 6.079960 5.397792 1.258196 6.217935 5.292805 5.115916 2.393823 2.389959 1.508422 1.504850 0.000000 5.993456 7.224478 4.886426 4.182547 4.824148 3.794824 1.407256 2.634665 2.460622 3.745394 3.728923 0.000000 7.766211 7.833022 3.155453 3.655883 2.771627 2.498184 2.473518 3.699530 1.398363 3.761691 2.623371 2.880367 0.000000 2.767838 4.136005 4.878389 7.470974 7.651062 6.873603 2.629461 1.403606 3.740717 2.454340 3.720944 3.338214 5.030675 0.000000 4.125129 2.774801 3.156354 8.488137 7.858265 7.521315 3.700606 2.469887 3.764331 1.400216 2.623085 5.034708 5.110070 2.870992 0.000000 8.158763 8.728555 4.543311 2.381490 2.378711 1.485189 2.791898 4.252269 2.395852 4.722407 3.852638 2.446727 1.416639 5.395821 6.119851 0.000000 7.406701 8.486722 5.259901 2.768179 3.649040 2.492730 2.427378 3.866233 2.807348 4.737891 4.297445 1.414482 2.483482 4.728382 6.109966 1.414252 0.000000 1.804315 2.810071 5.239651 8.812996 8.814814 8.136219 3.859724 2.420080 4.727842 2.791495 4.279236 4.729662 6.099936 1.417087 2.458214 6.651035 6.098838 0.000000 2.806390 1.804662 4.547369 9.261271 8.909547 8.419401 4.277093 2.816495 4.743110 2.413410 3.863191 5.425368 6.138064 2.470435 1.414872 6.958811 6.682271 1.416915 0.000000 5.580383 7.297069 5.795853 4.828985 5.786278 4.667501 2.188331 2.965771 3.462941 4.291853 4.581415 1.094310 3.974622 3.192796 5.434359 3.437540 2.176168 4.604314 5.549121 0.000000 8.608477 8.332977 3.021020 4.001555 2.453515 2.719806 3.475005 4.548014 2.187799 4.320381 2.941967 3.973437 1.093179 5.927996 5.560796 2.190093 3.471039 6.881145 6.733728 5.067633 0.000000 2.871464 4.983363 5.796947 7.380265 7.884550 6.964043 2.973989 2.194032 4.300615 3.462098 4.583544 3.207090 5.446627 1.093581 3.964190 5.535474 4.615424 2.173393 3.451922 2.708928 6.438667 0.000000 4.993739 2.910708 3.001043 9.083850 8.201115 8.025534 4.538201 3.464341 4.306879 2.177279 2.923154 5.922285 5.542650 3.964759 1.093772 6.702729 6.880396 3.453288 2.187406 6.420107 5.797582 5.057950 0.000000 8.065275 9.414561 6.342814 2.401890 3.952388 2.670941 3.432246 4.806279 3.899718 5.780279 5.390575 2.194484 3.454923 5.501581 7.132803 2.163041 1.093290 6.907435 7.612817 2.530558 4.347739 5.205686 7.939048 0.000000 0.8273260 0.1347627 0.1158861 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= 202 202 202 202 202 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 8778 NPrTT= 44963 LenC2= 7280 LenP2D= 23909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.02D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 202 202 202 202 202 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1697.27995609349 -1696.66628722152 0.613668871978 -1695.36238929652 1.303897924992 -1697.48705197923 -2.124662682703 -1697.58736857361 -0.100316594385 -1697.58826024732 -0.000891673711 -1697.66302853005 -0.074768282730 -1697.68157687279 -0.018548342739 -1697.68328341958 -0.001706546789 -1697.68347269987 -0.000189280289 -1697.68349789571 -0.000025195843 -1697.68349934001 -0.000001444299 -1697.68348238496 0.000016955049 -1697.68348171123 0.000000673733 -1697.68348274718 -0.000001035954 -1697.68348278488 -0.000000037699 -1697.68348285229 -0.000000067405 -1697.68348287528 -0.000000022995 -1697.68348287640 -0.000000001123 -1697.68348287646 -0.000000000055 -1697.68348287654 -0.000000000080 -1697.68348287650 0.000000000041 -1697.68348288 22 1.692969268598e+03 -7.010051312653e+03 2.114712855629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904972. IVT= 161158 IEndB= 161158 NGot= 939524096 MDV= 664728173 LenX= 664728173 LenY= 664681076 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41764415e+00 1.30360545e+00 3.08667707e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.032700913 0.035455986 0.000008423 -0.046562179 -0.017794781 0.000010406 0.008158780 -0.089042957 -0.000036599 0.052855588 0.081794041 -0.000033858 0.034198374 -0.092253915 0.000096370 -0.070681566 0.009649923 -0.000116639 -0.011153036 -0.013438477 0.000007851 0.012172739 -0.012585814 -0.000002132 -0.010351007 0.007896457 -0.000074901 0.013968018 0.006794750 -0.000069495 -0.010120555 0.083448971 0.000159523 0.003142985 0.009055507 0.000001281 0.016680141 -0.008182273 -0.000000866 -0.003262364 0.005442196 0.000004345 -0.008458299 -0.004767604 -0.000014234 -0.010782280 -0.005945634 0.000055317 0.007345131 0.014288732 0.000005414 0.027904229 -0.008517861 -0.000008135 0.030460570 -0.005683267 0.000004487 -0.000542929 0.003134896 0.000000373 -0.000784885 0.002545884 0.000002646 -0.001025859 0.002440308 0.000000719 -0.000101017 0.000033666 0.000001406 -0.000359667 -0.003768732 -0.000001703 0.092253915 0.025814366 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1697.71102439434 -1697.71118293593 -0.000158541590 -1697.71117995770 0.000002978227 -1697.71118385756 -0.000003899858 -1697.71128930238 -0.000105444820 -1697.71125758781 0.000031714564 -1697.71128788437 -0.000030296555 -1697.71129054283 -0.000002658458 -1697.71129058963 -0.000000046802 -1697.71129061332 -0.000000023695 -1697.71129061457 -0.000000001242 -1697.71129061472 -0.000000000157 -1697.71129061470 0.000000000020 -1697.71129061471 -0.000000000003 -1697.71129061 14 1.691639741246e+03 -6.954571087715e+03 2.087801992880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904972. IVT= 161158 IEndB= 161158 NGot= 939524096 MDV= 664728173 LenX= 664728173 LenY= 664681076 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V -100.741849 -100.738160 -18.814098 -18.813725 -18.796199 -14.225068 -10.027609 -10.018059 -10.014070 -9.998886 -9.975378 -9.972534 -9.968398 -9.966633 -9.966621 -9.964686 -9.962749 -9.961014 -9.960702 -9.220727 -9.217013 -7.046888 -7.043234 -7.032816 -7.031880 -7.029031 -7.028181 -1.123534 -0.987984 -0.968417 -0.874043 -0.853694 -0.819163 -0.812120 -0.773119 -0.747768 -0.727192 -0.716005 -0.659189 -0.649111 -0.602471 -0.588323 -0.564170 -0.540657 -0.505858 -0.496193 -0.492473 -0.482962 -0.464179 -0.455466 -0.447079 -0.443238 -0.438364 -0.432032 -0.429244 -0.408270 -0.398183 -0.394643 -0.383913 -0.367563 -0.363167 -0.357837 -0.335805 -0.330055 -0.311982 -0.291769 -0.291019 -0.285883 -0.278158 -0.270683 -0.269813 -0.251992 -0.245349 -0.241818 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1.370310 1.407119 1.536777 1.675066 1.746796 5.823792 5.825265 5.859625 5.864456 5.889108 5.927521 8.731494 8.887956 22.177509 22.380379 22.452413 22.529452 22.548981 22.564830 22.585910 22.636788 22.663372 22.683700 22.693924 22.739877 22.767784 31.331990 41.435429 41.516588 41.547457 217.630307 217.803848 137.016831 137.016834 29.116693 29.116758 29.116611 22.046740 15.954394 15.955954 15.955802 15.954440 15.952251 15.951871 15.953631 15.953205 15.954458 15.952800 15.954243 15.951055 15.951048 21.398316 21.398359 20.478729 20.478717 20.497734 20.498421 20.497835 20.498440 2.496908 2.653372 2.817784 1.741380 1.762407 1.873981 2.720935 2.022579 1.735915 1.911934 1.998400 2.085247 1.769217 1.838457 1.630967 1.566346 1.823974 2.042207 1.853415 1.461650 1.696022 1.865859 2.042813 1.618380 1.426266 1.821943 1.550686 1.050409 2.148750 1.894888 1.257516 1.969717 1.382395 1.587062 1.639634 1.503096 1.952036 2.292260 2.558503 1.658475 1.758015 2.037316 2.390522 1.682900 2.587134 1.700734 2.367293 2.001867 2.174130 1.684755 1.568437 2.682622 1.794607 1.949437 2.977149 2.594409 1.967044 1.613675 1.941584 1.537788 1.417694 1.310878 1.339396 2.078906 1.514744 2.226844 1.768607 2.162599 1.619930 1.749745 2.325675 1.244276 1.869013 1.571988 1.302195 1.969941 2.283655 1.310446 2.054449 1.515658 1.371543 1.377504 1.682058 1.379178 2.022304 1.977870 2.256243 1.714649 2.078689 2.093716 1.496451 1.527209 2.011148 1.444097 2.297381 2.492572 1.904732 2.240061 2.350519 1.557680 1.534746 2.178604 1.606859 2.207953 2.510453 1.845765 1.582172 2.588999 1.633080 2.423445 2.819550 2.605382 1.925349 2.576714 2.799166 3.226741 2.765447 3.122304 2.664402 2.803754 2.661350 3.137600 2.407320 2.637765 3.043483 3.204142 2.534491 2.343658 2.495906 2.580834 2.401874 2.434611 2.538352 2.593832 2.639525 2.621130 2.603434 2.743459 2.681957 2.831491 2.870414 2.942930 2.972015 2.701922 3.006872 2.842894 2.907712 3.327501 2.959408 3.286830 3.131603 3.164913 2.939612 3.358111 2.771678 2.904624 3.216819 3.809000 3.017370 4.847752 5.177761 5.355562 16.523889 16.518166 16.513904 16.575996 16.575664 16.511160 34.844349 34.920189 57.413467 57.406761 57.413450 57.409856 57.403883 57.412033 57.410258 57.398680 57.391966 57.394041 57.403613 57.387969 57.383056 80.066791 105.851703 105.842165 105.837940 561.874611 562.063838 1.691639741246D+03 PT1824.500S Thu Feb 8 08:46:48 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O O N C C C C C C C C C C C C C H H H H H 0.065988 0.068587 -0.092604 -0.181073 -0.172434 0.034392 0.299562 0.343438 0.234847 0.217831 -0.278464 -0.363952 -0.566885 -0.370012 -0.405672 0.378466 -0.386766 -0.127190 -0.152902 0.259989 0.325496 0.276419 0.302745 0.290195 0.00000 -14.22507 -10.02761 -10.01806 -10.01407 -9.99889 -9.97538 -9.97253 -9.96840 -9.96663 -9.96662 -9.96469 -9.96275 -9.96101 -9.96070 -9.22073 -9.21701 -7.04689 -7.04323 -7.03282 -7.03188 -7.02903 -7.02818 -1.12353 -0.98798 -0.96842 -0.87404 -0.85369 -0.81916 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0.69052 0.70492 0.72285 0.73953 0.75731 0.76906 0.77965 0.80102 0.81224 0.82155 0.84677 0.85570 0.88438 0.91151 0.91584 0.91922 0.94909 0.96839 0.98170 1.01614 1.02942 1.06405 1.08556 1.10919 1.13334 1.14443 1.16500 1.19445 1.21216 1.25274 1.32744 1.33682 1.37031 1.40712 1.53678 1.67507 1.74680 5.82379 5.82527 5.85962 5.86446 5.88911 5.92752 8.73149 8.88796 22.17751 22.38038 22.45241 22.52945 22.54898 22.56483 22.58591 22.63679 22.66337 22.68370 22.69392 22.73988 22.76778 31.33199 41.43543 41.51659 41.54746 217.63031 217.80385 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 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1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74385 1.22399 0.97502 1.00960 1.09626 0.92142 1.79241 1.79253 1.80219 0.22781 0.22791 0.22764 0.79521 0.79589 0.91303 0.73551 0.73900 0.95856 0.74385 1.22399 0.97503 1.00955 1.09654 0.91970 1.78329 1.80152 1.80231 0.22869 0.22706 0.22764 0.67737 0.91194 0.91452 0.57667 0.89680 0.96016 1.13257 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0.96167 0.74465 0.06335 0.20236 0.19277 1.17439 0.81396 0.76723 0.36959 0.77515 0.95312 0.84267 -0.07175 -0.26565 0.22840 1.17441 0.81400 0.75855 0.57112 0.94152 0.93810 0.72211 0.12745 0.11850 0.20682 1.17447 0.81390 0.74482 0.66996 0.86020 0.85238 0.82525 0.00855 -0.11558 0.24257 1.17445 0.81393 0.74081 0.67976 0.79523 0.91476 0.83640 -0.00447 -0.09641 0.24628 0.51324 0.22718 0.50184 0.16623 0.50954 0.21243 0.50570 0.18632 0.50492 0.20039 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O O N C C C C C C C C C C C C C H H H H H 0.022165 0.023361 -0.128744 -0.202167 -0.193408 0.021409 0.290400 0.324370 0.239817 0.223989 -0.291828 -0.357586 -0.549585 -0.360969 -0.396486 0.412889 -0.372574 -0.076532 -0.100730 0.259578 0.331929 0.278033 0.307984 0.294685 0.00000 -1.38186688e+00 1.38611675e+00 -3.46164858e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5124 3.5232 -0.0009 4.9749 -155.1628 -121.4979 -121.2699 3.9839 -0.0039 0.0010 -22.5193 11.1456 11.3736 3.9839 -0.0039 0.0010 51.0094 20.3548 -0.0344 59.5423 -23.3665 -0.0396 79.2399 -14.3354 -0.0106 -0.0011 -10275.5400 -1592.3626 -124.9999 137.6056 -0.1069 132.6166 -0.0519 0.0432 -0.0599 -1751.7049 -1497.3199 -288.1041 -0.0228 0.0078 35.0646 0 -1697.7112906 5.066E-9 1.21E-4 -16.7425342,8.2865097,8.4560244,2.9619427,-0.0029152,0.0007377 C01 [X(C13H5Cl2N1O3)] -1.3818669 1.3861167 -0.0003462 @ 0.000135049 -0.000118176 -0.000000090 0.000177369 0.000037960 0.000000624 -0.000048907 0.000190116 -0.000027279 -0.000086039 0.000086931 -0.000023257 -0.000088906 -0.000086649 -0.000022995 0.000060631 -0.000008951 0.000066098 -0.000073672 0.000011224 0.000000238 0.000008640 0.000017972 0.000001043 0.000120370 0.000027155 -0.000027237 -0.000092887 0.000092878 -0.000028026 0.000098581 -0.000467255 0.000080797 0.000030706 0.000048466 0.000003123 -0.000187123 0.000092743 -0.000004837 0.000132507 -0.000185495 0.000002612 0.000224013 0.000088215 -0.000002444 0.000263182 0.000013226 -0.000015422 -0.000063464 -0.000043201 -0.000001567 -0.000245695 0.000370828 -0.000000311 -0.000380804 -0.000223863 0.000000580 0.000026187 0.000029503 -0.000000064 0.000039036 -0.000029485 -0.000000413 -0.000009175 0.000049948 -0.000000231 -0.000039139 -0.000028021 -0.000000209 -0.000000461 0.000033931 -0.000000733 289.04999999999984 AuxInfo=1/0/N:17,12,13,14,15,16,7,8,9,10,18,19,11,1,2,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s10;s6s13;s12s16;s1s14;s2s15s18;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000251984 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H5Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.04999999999984 0 1 AuxInfo=1/0/N:17,12,13,14,15,16,7,8,9,10,18,19,11,1,2,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s10;s6s13;s12s16;s1s14;s2s15s18;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28561.inp" -scrdir="/scratch/" chk=000251984-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 000251984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 3 3 0 0 0 2 0 0 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 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| 0.000484 0.000125 0.001455 0.000417 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -9.647089e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1477.4180401369 216 500 216 74 74 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.04999999999984 AuxInfo=1/0/N:17,12,13,14,15,16,7,8,9,10,18,19,11,1,2,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s10;s6s13;s12s16;s1s14;s2s15s18;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.267655 0.000000 7.037702 5.820982 0.000000 10.172028 11.050033 6.800080 0.000000 10.416877 10.598561 5.473844 2.282331 0.000000 9.632066 10.175459 5.588899 1.291533 1.290304 0.000000 5.396811 6.077844 3.611090 5.001798 5.022231 4.276920 0.000000 4.071196 4.621150 3.607323 6.485176 6.395623 5.735651 1.483585 0.000000 6.429889 6.453942 2.484354 4.777115 4.167470 3.758310 1.429954 2.362384 0.000000 4.595758 4.071342 2.481704 7.088274 6.528779 6.135104 2.363346 1.426973 2.387883 0.000000 6.079960 5.397792 1.258197 6.217935 5.292806 5.115916 2.393823 2.389958 1.508422 1.504850 0.000000 5.993455 7.224478 4.886426 4.182547 4.824149 3.794824 1.407256 2.634665 2.460622 3.745394 3.728923 0.000000 7.766211 7.833023 3.155452 3.655882 2.771627 2.498184 2.473518 3.699531 1.398363 3.761691 2.623371 2.880367 0.000000 2.767838 4.136005 4.878389 7.470974 7.651063 6.873603 2.629461 1.403607 3.740718 2.454341 3.720944 3.338214 5.030676 0.000000 4.125130 2.774802 3.156354 8.488137 7.858265 7.521314 3.700606 2.469887 3.764330 1.400216 2.623084 5.034707 5.110069 2.870991 0.000000 8.158763 8.728555 4.543311 2.381490 2.378711 1.485190 2.791898 4.252269 2.395852 4.722407 3.852638 2.446727 1.416639 5.395822 6.119850 0.000000 7.406701 8.486722 5.259900 2.768179 3.649041 2.492730 2.427377 3.866232 2.807348 4.737891 4.297445 1.414482 2.483482 4.728382 6.109966 1.414252 0.000000 1.804315 2.810071 5.239651 8.812996 8.814814 8.136219 3.859724 2.420080 4.727842 2.791495 4.279236 4.729662 6.099936 1.417088 2.458213 6.651035 6.098838 0.000000 2.806390 1.804662 4.547369 9.261271 8.909547 8.419401 4.277093 2.816495 4.743110 2.413410 3.863191 5.425368 6.138063 2.470435 1.414872 6.958810 6.682271 1.416914 0.000000 5.580383 7.297069 5.795853 4.828985 5.786279 4.667502 2.188331 2.965771 3.462941 4.291853 4.581414 1.094310 3.974623 3.192796 5.434358 3.437540 2.176168 4.604315 5.549121 0.000000 8.608477 8.332977 3.021020 4.001555 2.453515 2.719806 3.475005 4.548015 2.187799 4.320382 2.941968 3.973437 1.093179 5.927997 5.560796 2.190093 3.471039 6.881146 6.733728 5.067633 0.000000 2.871464 4.983362 5.796947 7.380266 7.884550 6.964043 2.973989 2.194032 4.300615 3.462098 4.583544 3.207090 5.446628 1.093580 3.964189 5.535475 4.615424 2.173393 3.451921 2.708928 6.438668 0.000000 4.993740 2.910709 3.001044 9.083850 8.201115 8.025534 4.538202 3.464341 4.306879 2.177279 2.923153 5.922285 5.542650 3.964760 1.093772 6.702729 6.880396 3.453288 2.187407 6.420107 5.797582 5.057949 0.000000 8.065275 9.414561 6.342813 2.401890 3.952388 2.670941 3.432246 4.806278 3.899718 5.780279 5.390574 2.194484 3.454923 5.501581 7.132802 2.163041 1.093289 6.907435 7.612816 2.530558 4.347739 5.205686 7.939048 0.000000 C13H5Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.04999999999984 AuxInfo=1/0/N:17,12,13,14,15,16,7,8,9,10,18,19,11,1,2,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s10;s6s13;s12s16;s1s14;s2s15s18;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8273260 0.1347627 0.1158861 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= 8778 NPrTT= 44963 LenC2= 7280 LenP2D= 23909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.02D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 202 202 202 202 202 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1697.30199755210 -1696.59065759233 0.711339959771 -1695.35766751471 1.232990077620 -1697.48130235392 -2.123634839209 -1697.57169341507 -0.090391061151 -1697.56553551208 0.006157902988 -1697.61280879447 -0.047273282387 -1697.70999463362 -0.097185839147 -1697.71035967665 -0.000365043035 -1697.71112179083 -0.000762114182 -1697.71115710827 -0.000035317434 -1697.71116002783 -0.000002919560 -1697.71129140573 -0.000131377906 -1697.71129056289 0.000000842846 -1697.71129147196 -0.000000909073 -1697.71129137825 0.000000093709 -1697.71129173976 -0.000000361513 -1697.71129182125 -0.000000081482 -1697.71129182324 -0.000000001994 -1697.71129182329 -0.000000000055 -1697.71129182330 -0.000000000005 -1697.71129182331 -0.000000000014 -1697.71129182 22 1.691639871091e+03 -6.954571405886e+03 2.087802202835e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905320. IVT= 161506 IEndB= 161506 NGot= 939524096 MDV= 664727825 LenX= 664727825 LenY= 664680728 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= 23436 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279751309. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.40D-14 1.33D-09 XBig12= 1.34D+03 1.89D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.40D-14 1.33D-09 XBig12= 7.19D+02 5.75D+00. 72 vectors produced by pass 2 Test12= 1.40D-14 1.33D-09 XBig12= 2.37D+00 2.25D-01. 72 vectors produced by pass 3 Test12= 1.40D-14 1.33D-09 XBig12= 4.81D-03 7.05D-03. 72 vectors produced by pass 4 Test12= 1.40D-14 1.33D-09 XBig12= 2.09D-06 1.62D-04. 28 vectors produced by pass 5 Test12= 1.40D-14 1.33D-09 XBig12= 3.78D-10 1.70D-06. 2 vectors produced by pass 6 Test12= 1.40D-14 1.33D-09 XBig12= 7.16D-14 3.64D-08. 2 vectors produced by pass 7 Test12= 1.40D-14 1.33D-09 XBig12= 3.50D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 392 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.869 -1.141 195.036 0.000 0.009 61.987 721.196 8.345 542.708 -0.003 0.023 92.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1593.900S Thu Feb 8 08:53:35 2018 -100.74184 -100.73816 -18.81410 -18.81373 -18.79620 -14.22507 -10.02761 -10.01806 -10.01407 -9.99889 -9.97538 -9.97253 -9.96840 -9.96663 -9.96662 -9.96468 -9.96275 -9.96101 -9.96070 -9.22072 -9.21701 -7.04688 -7.04323 -7.03281 -7.03187 -7.02903 -7.02818 -1.12353 -0.98798 -0.96842 -0.87404 -0.85369 -0.81916 -0.81212 -0.77312 -0.74777 -0.72719 -0.71600 -0.65919 -0.64911 -0.60247 -0.58832 -0.56417 -0.54065 -0.50586 -0.49619 -0.49247 -0.48296 -0.46418 -0.45546 -0.44708 -0.44324 -0.43836 -0.43203 -0.42924 -0.40827 -0.39818 -0.39464 -0.38391 -0.36756 -0.36317 -0.35784 -0.33581 -0.33005 -0.31198 -0.29177 -0.29102 -0.28588 -0.27816 -0.27069 -0.26981 -0.25199 -0.24535 -0.24182 -0.16268 -0.14739 -0.10472 -0.08206 -0.07139 -0.04766 -0.02600 -0.01482 0.03878 0.06492 0.06989 0.08348 0.08376 0.10023 0.10908 0.11974 0.12374 0.13171 0.14655 0.15361 0.16174 0.17732 0.19292 0.20015 0.21362 0.22323 0.23166 0.24270 0.24281 0.24997 0.25664 0.26785 0.27731 0.27777 0.28335 0.28953 0.30263 0.30535 0.31690 0.32523 0.33133 0.33899 0.33983 0.34027 0.34503 0.35318 0.35437 0.36596 0.37005 0.37504 0.38465 0.40511 0.41345 0.42458 0.42983 0.43223 0.45727 0.46645 0.47932 0.48803 0.49287 0.50244 0.50824 0.51783 0.52563 0.54281 0.54643 0.56251 0.58509 0.59267 0.60412 0.61779 0.63052 0.63949 0.64205 0.66401 0.66427 0.68212 0.69053 0.70493 0.72285 0.73953 0.75731 0.76906 0.77966 0.80103 0.81226 0.82156 0.84677 0.85569 0.88438 0.91152 0.91585 0.91922 0.94909 0.96841 0.98170 1.01615 1.02944 1.06407 1.08557 1.10919 1.13334 1.14445 1.16501 1.19445 1.21217 1.25275 1.32746 1.33682 1.37031 1.40712 1.53679 1.67505 1.74679 5.82378 5.82526 5.85963 5.86446 5.88911 5.92751 8.73150 8.88797 22.17751 22.38038 22.45241 22.52945 22.54898 22.56483 22.58591 22.63679 22.66337 22.68370 22.69393 22.73988 22.76779 31.33199 41.43543 41.51659 41.54745 217.63031 217.80385 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O O N C C C C C C C C C C C C C H H H H H 0.022170 0.023377 -0.128753 -0.202161 -0.193400 0.021394 0.290507 0.324295 0.239783 0.224153 -0.291839 -0.357597 -0.549578 -0.360996 -0.396520 0.412874 -0.372601 -0.076498 -0.100801 0.259574 0.331917 0.278028 0.307981 0.294690 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 16 17 18 19 Cl Cl O O O N C C C C C C C C C C C C C 0.022170 0.023377 -0.128753 -0.202161 -0.193400 0.021394 0.290507 0.324295 0.239783 0.224153 -0.291839 -0.098023 -0.217661 -0.082968 -0.088539 0.412874 -0.077911 -0.076498 -0.100801 0.00000 -1.42185787e+00 -1.34516494e+00 3.46630185e-04 3.67868834e+02 -1.14138704e+00 1.95035652e+02 -3.18036909e-04 8.77325771e-03 6.19871727e+01 -2.8357 -0.0015 0.0003 0.0016 4.0833 4.2278 39.8226 50.3639 69.7936 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.8174 50.3618 69.7922 97.2391 119.5656 154.7118 181.7302 191.4518 193.4406 236.9728 250.5244 271.4713 299.5270 360.7899 403.1167 423.8299 445.2608 445.5058 481.8477 499.0512 536.1251 595.1063 595.9575 601.0658 651.3228 671.1316 679.3005 705.3691 731.6566 764.1336 770.2025 821.1173 859.2286 864.3698 893.9440 921.3669 953.0503 968.9145 996.3505 1016.0714 1054.8166 1095.6645 1110.2041 1138.2356 1173.1961 1206.3538 1224.5486 1228.7214 1270.9565 1357.3419 1361.1002 1374.1185 1405.5294 1436.6331 1440.1213 1479.3298 1582.7275 1591.2569 1599.9759 1614.3439 1641.1124 3153.4408 3165.5243 3170.6913 3180.1610 3184.8696 13.8254 15.7703 11.4225 12.9221 9.5509 5.8328 23.4323 14.3923 5.3524 16.2857 8.1925 12.6697 10.5933 6.6669 11.8259 3.3801 3.2459 9.2917 5.4983 9.2117 6.1112 8.2548 6.3855 6.3521 7.4673 6.4745 10.0005 4.8824 6.2719 11.0988 3.6809 3.8815 9.3437 1.4334 1.6188 1.5263 5.8033 1.5884 1.3853 4.9639 1.9445 2.0107 3.2455 2.1722 4.1868 6.4479 2.9415 1.2894 1.7644 6.1788 6.6880 8.9957 4.7196 3.5189 3.3906 6.1227 9.9219 8.3339 8.3142 8.2268 11.4104 1.0910 1.0931 1.0936 1.0934 1.0950 0.0129 0.0236 0.0328 0.0720 0.0804 0.0823 0.4560 0.3108 0.1180 0.5388 0.3029 0.5501 0.5600 0.5113 1.1323 0.3577 0.3791 1.0866 0.7521 1.3517 1.0349 1.7224 1.3362 1.3521 1.8664 1.7182 2.7189 1.4312 1.9782 3.8183 1.2865 1.5419 4.0643 0.6310 0.7622 0.7634 3.1057 0.8786 0.8102 3.0194 1.2747 1.4222 2.3569 1.6581 3.3953 5.5286 2.5988 1.1470 1.6792 6.7070 7.3001 10.0077 5.4933 4.2791 4.1430 7.8944 14.6439 12.4330 12.5400 12.6320 18.1062 6.3923 6.4535 6.4774 6.5154 6.5443 1.0150 0.0293 2.4503 1.6879 0.0759 1.7093 0.3516 1.7001 2.2879 0.3660 0.8088 2.3210 0.2514 0.8623 13.6638 10.4750 1.5765 7.0586 5.4368 1.6998 12.9836 3.8493 0.2236 7.9438 8.3060 10.5799 26.3422 11.4878 0.1666 17.0719 0.0890 13.0161 25.5706 43.9785 5.0348 9.5459 31.8418 25.0335 0.5341 11.5071 46.0283 24.9465 10.4631 150.8467 84.5929 327.2374 203.9542 0.2170 28.0015 14.9834 45.8384 118.4666 56.6210 26.2989 9.5103 6.3619 15.8958 137.2869 13.8507 149.1716 137.0647 4.1730 0.1230 1.9476 7.3815 2.8536 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 0.31 0.00 0.00 -0.24 0.00 0.00 0.29 0.00 0.00 0.38 0.00 0.00 0.23 0.00 0.00 -0.27 0.00 0.00 -0.25 0.00 0.00 -0.21 0.00 0.00 -0.20 0.00 0.00 -0.22 0.00 0.00 -0.25 0.00 0.00 -0.08 0.00 0.00 -0.20 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.31 0.00 0.00 -0.01 0.00 0.00 -0.24 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.22 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.59 0.00 0.00 -0.64 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 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