Gaussian 09 GINC-KIMIK2031 CBGUSER 000224601 EM64L-G09RevD.01 2-Dec-2017 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 219.60219999999993 0 1 AuxInfo=1/0/N:14,13,16,15,10,9,12,11,4,3,6,5,8,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25ClOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s2s5;s1s6s7;s3;s4;s5;s6;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25232.inp" -scrdir="/scratch/" chk=000224601.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 000224601 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 R27 1 2 2 3 3 3 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 8 7 25 4 5 9 6 10 7 11 8 12 8 13 17 14 18 15 19 16 20 15 21 16 22 23 24 1.7179 1.3653 0.9966 1.4603 1.4147 1.4199 1.4194 1.4187 1.4533 1.417 1.4428 1.4186 1.3694 1.3829 1.0912 1.3823 1.0918 1.3819 1.0929 1.3827 1.0902 1.4127 1.0902 1.4115 1.0885 1.0887 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 4 4 5 3 3 6 3 3 7 4 4 8 2 2 5 1 1 6 3 3 13 4 4 14 5 5 15 6 6 16 9 9 15 10 10 16 11 11 13 12 12 14 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 5 9 9 6 10 10 7 11 11 8 12 12 5 8 8 6 7 7 13 17 17 14 18 18 15 19 19 16 20 20 15 21 21 16 22 22 13 23 23 14 24 24 113.153 119.9944 122.0238 117.9818 120.1988 121.1694 118.6318 118.2917 120.6178 121.0905 118.5663 119.5942 121.8395 113.7995 124.5335 121.667 119.5811 119.1372 121.2817 120.9187 119.0557 120.0256 121.0793 119.0146 119.9061 120.1099 118.5911 121.299 120.4157 119.971 119.6133 120.5615 120.2058 119.2327 119.9791 120.5006 119.5203 119.8103 120.5999 119.5898 120.2999 120.2962 119.4039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 25 25 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 8 8 2 2 5 5 3 3 17 17 4 4 18 18 5 5 19 19 6 6 20 20 9 9 21 21 10 10 22 22 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 5 8 6 10 6 10 7 11 7 11 13 17 13 17 8 12 8 12 14 18 14 18 2 8 2 8 15 19 15 19 1 7 1 7 16 20 16 20 1 6 1 6 15 21 15 21 16 22 16 22 13 23 13 23 14 24 14 24 11 23 11 23 12 24 12 24 -179.9985 0.0012 0.0003 -179.9995 -179.9996 0.0006 -0.0026 179.9986 179.9973 -0.0015 -179.9995 0.0008 0.0006 -179.9992 0.0021 -179.9965 -179.9981 0.0033 179.998 -0.002 -0.0018 179.9982 -179.9977 0.0025 0.0011 -179.9987 0.0005 -179.9997 -179.9983 0.0015 179.996 -0.0023 -0.0053 179.9963 -0.0023 179.9972 179.9991 -0.0014 0.0019 -179.9998 -179.9984 -0.0001 0.0014 179.9993 -179.9989 -0.0009 -0.0007 179.9997 179.9993 -0.0003 0.0015 -179.9997 -179.9983 0.0005 -0.0003 -179.9998 -179.9997 0.0007 -0.0024 179.9987 179.9996 0.0007 0.0018 -179.9986 -179.9986 0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 150 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6453 LenP2D= 21911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.14D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01540 0.01587 0.01675 0.01736 0.01747 0.01767 0.01936 0.01955 0.02001 0.02007 0.02010 0.02019 0.02081 0.02083 0.02116 0.02119 0.02133 0.02150 0.02150 0.02155 0.02212 0.02214 0.12823 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16018 0.16231 0.17090 0.22000 0.22005 0.22575 0.22884 0.24492 0.24849 0.25000 0.25005 0.25029 0.25808 0.27905 0.34484 0.34629 0.34747 0.34792 0.34796 0.34851 0.34971 0.35001 0.35984 0.37510 0.38791 0.39307 0.40103 0.40258 0.41313 0.42462 0.43250 0.43451 0.45330 0.47052 0.47143 0.48203 0.48598 0.49051 0.50097 0.53342 RFO step: Lambda=-9.14781373D-06. 1 2 3 0.00190438 0.00000165 0.00000000 0.00000092 0.00000025 0.00000025 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 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D65 D66 3.48036 2.63874 1.87979 2.77254 2.72021 2.70005 2.73336 2.69711 2.73838 2.69672 2.72118 2.69965 2.62016 2.64945 2.06678 2.64881 2.06669 2.64525 2.06508 2.64494 2.06710 2.68954 2.07016 2.68810 2.06956 2.06960 2.06964 1.91460 2.09127 2.14293 2.04898 2.08809 2.14037 2.05473 2.08481 2.10649 2.09189 2.05889 2.09062 2.13367 2.03142 2.16011 2.09165 2.09524 2.03627 2.15167 2.12088 2.09422 2.06808 2.12615 2.08816 2.06887 2.09995 2.06814 2.11510 2.10850 2.07574 2.09895 2.10089 2.09004 2.09225 2.09351 2.09410 2.09557 2.08916 2.09757 2.09645 2.09285 2.09409 2.09625 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -0.00001 3.14158 3.14159 -0.00001 -3.14159 0.00001 0.00000 -3.14159 3.14158 -0.00001 -0.00001 3.14159 0.00000 3.14159 3.14159 0.00000 -3.14158 0.00001 0.00001 -3.14158 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00034 -0.00156 0.00001 -0.00041 -0.00022 -0.00009 0.00005 -0.00015 0.00064 -0.00019 0.00007 -0.00015 -0.00044 -0.00032 0.00009 -0.00026 0.00012 -0.00014 0.00001 -0.00012 -0.00007 0.00010 -0.00005 0.00001 -0.00007 -0.00008 -0.00004 0.00012 0.00021 -0.00045 0.00024 0.00014 -0.00040 0.00026 -0.00021 -0.00012 0.00033 -0.00034 -0.00014 0.00048 -0.00024 0.00042 -0.00018 -0.00025 -0.00012 0.00037 -0.00013 -0.00012 0.00025 -0.00019 -0.00001 0.00020 0.00000 -0.00004 0.00003 -0.00009 0.00005 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00014 -0.00002 -0.00012 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 0.00000 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 0.00143 0.00011 0.00023 0.00006 0.00006 -0.00006 0.00016 -0.00006 -0.00014 -0.00005 -0.00054 -0.00011 -0.00016 -0.00004 -0.00007 -0.00005 -0.00006 -0.00008 0.00001 -0.00010 -0.00004 -0.00019 -0.00004 -0.00018 -0.00004 -0.00004 -0.00005 -0.00012 0.00007 0.00009 -0.00016 0.00001 0.00022 -0.00023 -0.00003 0.00002 0.00001 -0.00044 0.00013 0.00031 0.00022 0.00014 -0.00037 -0.00023 -0.00052 0.00075 0.00012 0.00005 -0.00017 0.00009 0.00008 -0.00017 0.00006 0.00000 -0.00006 -0.00003 -0.00010 0.00013 0.00000 -0.00007 0.00007 0.00005 -0.00009 0.00004 -0.00003 -0.00004 0.00007 -0.00001 -0.00005 0.00005 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 0.00000 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 0.00183 -0.00297 0.00003 -0.00105 -0.00039 -0.00013 0.00031 -0.00026 0.00179 -0.00040 0.00020 -0.00029 -0.00080 -0.00057 0.00026 -0.00044 0.00034 -0.00019 0.00002 -0.00017 -0.00020 0.00030 -0.00013 0.00006 -0.00018 -0.00019 -0.00010 0.00063 0.00087 -0.00177 0.00091 0.00050 -0.00156 0.00106 -0.00075 -0.00054 0.00129 -0.00147 -0.00054 0.00201 -0.00085 0.00168 -0.00083 -0.00100 -0.00068 0.00168 -0.00055 -0.00082 0.00137 -0.00084 -0.00019 0.00102 0.00005 -0.00024 0.00019 -0.00036 0.00020 0.00016 -0.00004 -0.00004 0.00008 0.00007 0.00009 -0.00016 0.00017 -0.00001 -0.00017 0.00060 -0.00001 -0.00059 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 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 0.00326 -0.00286 0.00025 -0.00099 -0.00033 -0.00019 0.00047 -0.00033 0.00165 -0.00045 -0.00034 -0.00040 -0.00096 -0.00061 0.00019 -0.00049 0.00028 -0.00027 0.00003 -0.00026 -0.00024 0.00011 -0.00016 -0.00012 -0.00022 -0.00023 -0.00014 0.00050 0.00093 -0.00168 0.00074 0.00051 -0.00135 0.00084 -0.00077 -0.00053 0.00130 -0.00191 -0.00041 0.00232 -0.00062 0.00182 -0.00120 -0.00123 -0.00120 0.00244 -0.00043 -0.00077 0.00120 -0.00074 -0.00011 0.00085 0.00011 -0.00024 0.00013 -0.00039 0.00010 0.00029 -0.00004 -0.00010 0.00014 0.00012 0.00000 -0.00011 0.00014 -0.00004 -0.00010 0.00060 -0.00006 -0.00054 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 3.48362 2.63588 1.88005 2.77155 2.71988 2.69986 2.73383 2.69679 2.74003 2.69627 2.72084 2.69925 2.61920 2.64884 2.06697 2.64832 2.06697 2.64498 2.06511 2.64468 2.06687 2.68964 2.07000 2.68798 2.06935 2.06937 2.06949 1.91510 2.09220 2.14125 2.04973 2.08860 2.13902 2.05557 2.08403 2.10597 2.09319 2.05698 2.09021 2.13600 2.03080 2.16194 2.09045 2.09401 2.03506 2.15411 2.12046 2.09345 2.06928 2.12541 2.08806 2.06972 2.10006 2.06790 2.11523 2.10811 2.07584 2.09924 2.10085 2.08994 2.09239 2.09363 2.09410 2.09546 2.08930 2.09753 2.09635 2.09345 2.09403 2.09571 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001557 0.000201 0.008247 0.001904 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.095245e-06 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 R27 1 2 2 3 3 3 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 8 7 25 4 5 9 6 10 7 11 8 12 8 13 17 14 18 15 19 16 20 15 21 16 22 23 24 1.8417 1.3964 0.9947 1.4672 1.4395 1.4288 1.4464 1.4273 1.4491 1.427 1.44 1.4286 1.3865 1.402 1.0937 1.4017 1.0936 1.3998 1.0928 1.3996 1.0939 1.4232 1.0955 1.4225 1.0952 1.0952 1.0952 -DE/DX = 0.0003|-DE/DX = -0.0016|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 4 4 5 3 3 6 3 3 7 4 4 8 2 2 5 1 1 6 3 3 13 4 4 14 5 5 15 6 6 16 9 9 15 10 10 16 11 11 13 12 12 14 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 5 9 9 6 10 10 7 11 11 8 12 12 5 8 8 6 7 7 13 17 17 14 18 18 15 19 19 16 20 20 15 21 21 16 22 22 13 23 23 14 24 24 109.6985 119.8208 122.781 117.3981 119.6386 122.6341 117.7273 119.4506 120.6932 119.8562 117.9656 119.7839 122.2505 116.392 123.7654 119.8426 120.0486 116.6696 123.2818 121.5177 119.9901 118.4921 121.8197 119.6429 118.5374 120.3184 118.4955 121.1861 120.8082 118.931 120.2608 120.3723 119.7507 119.877 119.9494 119.9833 120.0673 119.7003 120.182 120.1177 119.9115 119.9823 120.1061 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D65 25 25 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 8 8 2 2 5 5 3 3 17 17 4 4 18 18 5 5 19 19 6 6 20 20 9 9 21 21 10 10 22 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 5 8 6 10 6 10 7 11 7 11 13 17 13 17 8 12 8 12 14 18 14 18 2 8 2 8 15 19 15 19 1 7 1 7 16 20 16 20 1 6 1 6 15 21 15 21 16 22 16 22 13 23 13 23 14 24 14 24 11 23 11 23 12 24 12 -179.9999 0.0 0.0 179.9998 180.0001 -0.0001 0.0005 -179.9997 -179.9997 0.0002 179.9997 -0.0002 -0.0001 179.9999 -0.0005 179.9994 179.9997 -0.0004 -179.9996 0.0004 0.0002 -179.9998 179.9995 -0.0004 -0.0004 179.9998 -0.0001 179.9999 179.9997 -0.0002 -179.9993 0.0006 0.0008 -179.9993 0.0003 -179.9996 -179.9998 0.0003 -0.0001 180.0 179.9997 -0.0001 0.0 -179.9999 180.0 0.0 0.0001 -179.9999 -179.9999 0.0 0.0 180.0 179.9999 -0.0001 0.0 -180.0 -180.0001 -0.0001 0.0001 -179.9999 -180.0 0.0 -0.0002 179.9998 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.60219999999993 AuxInfo=1/0/N:14,13,16,15,10,9,12,11,4,3,6,5,8,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25ClOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s2s5;s1s6s7;s3;s4;s5;s6;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74381 1.22405 0.97444 1.00945 1.08574 0.93013 1.79771 1.78857 1.80284 0.22728 0.22785 0.22749 0.86388 0.74975 0.92310 0.82123 0.62880 0.96339 1.13224 0.85950 0.94385 0.89053 1.18420 0.98886 1.30565 0.39568 0.19595 0.51813 1.17430 0.81372 0.75262 0.44774 0.91946 0.92764 0.77777 -0.07432 -0.21047 0.21344 1.17428 0.81373 0.75070 0.45389 0.91509 0.92288 0.79201 -0.08101 -0.14251 0.21444 1.17427 0.81378 0.75234 0.45092 0.92906 0.90653 0.80252 -0.07521 -0.27253 0.22629 1.17429 0.81378 0.75284 0.40814 0.93443 0.90336 0.79213 -0.16097 -0.52842 0.19736 1.17434 0.81379 0.76899 0.25392 0.91684 0.82232 0.82899 0.06876 -0.03827 0.18396 1.17419 0.81383 0.72366 0.75710 0.90542 0.82445 0.91660 0.43548 0.06653 0.30239 1.17432 0.81397 0.75110 0.53417 0.93587 0.93485 0.76532 0.07081 0.15761 0.24290 1.17433 0.81397 0.75151 0.53687 0.93964 0.93302 0.76261 0.07648 0.14234 0.24304 1.17434 0.81398 0.75325 0.54279 0.91625 0.96398 0.75163 0.07682 0.17788 0.23185 1.17432 0.81399 0.75039 0.54078 0.91572 0.95520 0.76884 0.05972 0.22752 0.25159 1.17438 0.81408 0.75417 0.52571 0.93292 0.93572 0.75429 0.03959 0.09192 0.24136 1.17436 0.81408 0.75261 0.52714 0.93005 0.93592 0.76229 0.03277 0.10840 0.24444 1.17437 0.81411 0.75418 0.52700 0.94802 0.92082 0.75634 0.15853 -0.05715 0.24231 1.17438 0.81410 0.75492 0.52549 0.94663 0.92253 0.75354 0.15828 -0.04290 0.23916 0.52105 0.25067 0.52096 0.25047 0.51287 0.19932 0.51599 0.21861 0.51868 0.24901 0.51920 0.24621 0.51895 0.24270 0.51890 0.24676 0.47106 0.16446 0.1218 -0.4933 -0.0001 0.5081 -88.9707 -84.6273 -104.9109 0.4989 -0.0003 -0.0008 3.8656 8.2090 -12.0746 0.4989 -0.0003 -0.0008 -33.1713 -49.7685 0.0088 -13.6915 -38.2815 -0.0003 -11.9144 -14.3205 0.0032 0.0002 -2510.1665 -1799.6960 -114.7784 -83.5516 0.0037 -113.1852 0.0016 0.0127 0.0117 -776.4819 -550.3434 -386.5047 0.0003 0.0041 -31.2722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.60219999999993 AuxInfo=1/0/N:14,13,16,15,10,9,12,11,4,3,6,5,8,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25ClOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s2s5;s1s6s7;s3;s4;s5;s6;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.028352 0.000000 4.688197 3.739806 0.000000 4.182278 4.276783 1.467168 0.000000 4.127440 2.418381 1.439473 2.514987 0.000000 2.849821 3.782934 2.518665 1.446431 2.898314 0.000000 2.758040 1.396358 2.494620 2.881579 1.449090 2.487429 0.000000 1.841729 2.454470 2.847256 2.473698 2.453970 1.439985 1.386530 0.000000 6.114439 4.868608 1.428804 2.542450 2.450806 3.844771 3.780975 4.274690 0.000000 5.307865 5.703582 2.539314 1.427251 3.837280 2.459717 4.307853 3.766648 3.010441 0.000000 5.239164 2.780234 2.491105 3.826959 1.427040 4.325198 2.489021 3.751613 2.825689 5.029300 0.000000 3.148285 4.966413 3.824835 2.487146 4.326908 1.428594 3.792704 2.511956 5.028615 2.820204 5.753775 0.000000 6.894679 5.047834 2.470138 3.825856 2.825348 4.988277 4.274418 5.112306 1.402028 4.412241 2.441157 6.276325 0.000000 5.463828 6.528977 3.825577 2.472117 4.986826 2.840665 5.155205 4.280295 4.412031 1.401689 6.279839 2.442969 5.813687 0.000000 6.525817 4.179962 2.868585 4.335437 2.452075 5.187070 3.772029 4.905742 2.451355 5.261337 1.399805 6.586672 1.423241 6.626008 0.000000 4.543302 6.217414 4.331376 2.864425 5.184814 2.459280 4.946613 3.787711 5.258180 2.445202 6.585791 1.399644 6.621638 1.422482 7.198617 0.000000 6.772427 5.859044 2.190856 2.784608 3.451127 4.219191 4.677744 4.942599 1.093692 2.691594 3.919012 5.184935 2.150538 4.035341 3.432167 5.117611 0.000000 6.298657 6.334998 2.774046 2.185666 4.202573 3.457210 4.965855 4.653913 2.682709 1.093646 5.178895 3.913602 4.029348 2.150692 5.113959 3.427856 2.001269 0.000000 5.255202 2.389786 3.468657 4.685974 2.172244 4.930562 2.686192 4.067112 3.918260 5.976124 1.092793 6.336378 3.441981 7.158091 2.176664 7.312337 5.011707 6.212913 0.000000 2.659573 5.081795 4.695475 3.472521 4.949728 2.179298 4.122364 2.738581 5.985259 3.914051 6.351780 1.093864 7.165611 3.437973 7.326877 2.167629 6.225543 5.007465 6.787206 0.000000 7.978368 6.114904 3.457590 4.706038 3.920828 5.963279 5.369899 6.182688 2.165656 5.058601 3.432137 7.189545 1.095481 6.445163 2.186099 7.396093 2.467389 4.468224 4.348984 8.126382 0.000000 6.522590 7.606137 4.705175 3.459712 5.960246 3.935831 6.224585 5.375419 5.057380 2.167586 7.192604 3.434266 6.445165 1.095166 7.400081 2.187206 4.472601 2.471497 8.119442 4.342667 6.938867 0.000000 7.407189 4.817356 3.963745 5.430621 3.446638 6.254549 4.654933 5.877373 3.441476 6.333188 2.168030 7.663319 2.188448 7.707156 1.095185 8.293682 4.329874 6.123994 2.516305 8.375078 2.518486 8.457054 0.000000 5.120542 7.128346 5.426577 3.959623 6.252248 3.450869 5.916874 4.674580 6.330421 3.436810 7.661928 2.165769 7.703282 2.187656 8.293656 1.095206 6.128285 4.328166 8.359217 2.498195 8.453857 2.520538 9.388679 0.000000 2.417585 0.994743 4.459051 4.734353 3.261559 3.947489 1.968686 2.511598 5.695050 6.133728 3.769566 4.919806 5.988042 6.781843 5.169183 6.262718 6.632512 6.882489 3.357641 4.817916 7.066392 7.875761 5.809361 7.072871 0.000000 0.6341400 0.4662893 0.2687067 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= 180 180 180 180 180 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6444 LenP2D= 21783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.30D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1073.04534854670 -1073.10606497278 -0.060716426074 -1073.24513071283 -0.139065740051 -1073.24827942981 -0.003148716986 -1073.28995873995 -0.041679310133 -1073.29096301563 -0.001004275687 -1073.29106940624 -0.000106390603 -1073.29109925333 -0.000029847096 -1073.29110325261 -0.000003999275 -1073.29112055579 -0.000017303184 -1073.29112079695 -0.000000241156 -1073.29112077778 0.000000019163 -1073.29112097362 -0.000000195838 -1073.29112098543 -0.000000011806 -1073.29112098648 -0.000000001054 -1073.29112098647 0.000000000010 -1073.29112098649 -0.000000000019 -1073.29112098650 -0.000000000007 -1073.29112099 18 1.069655857866e+03 -4.733132487188e+03 1.483664628654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.79379638e-02 -1.94064489e-01 -2.65547312e-05 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 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.024847554 0.047536659 0.000000180 -0.010693709 0.026674032 -0.000000078 0.006751629 -0.007719115 0.000000858 -0.009131985 -0.009778196 0.000001284 0.007229869 0.009355344 0.000001495 0.000793720 0.010288145 -0.000003074 -0.012615614 -0.013657472 -0.000002164 -0.009230562 -0.042383111 0.000000407 0.010550570 -0.003999144 0.000001032 -0.010137462 -0.003031746 0.000000496 0.000077119 0.015640654 -0.000000927 0.001387597 0.009127180 0.000000263 -0.010454672 -0.007904357 -0.000003026 0.009669736 -0.007385707 -0.000000142 -0.009289094 -0.004826200 0.000002070 0.010369771 -0.005405728 0.000000450 -0.002451964 -0.002115465 0.000000007 0.002123291 -0.001506770 -0.000000310 0.000142318 -0.000127768 -0.000000276 0.000248690 0.002493033 0.000000721 -0.001445642 -0.003461425 0.000000806 0.001790980 -0.004270456 -0.000000052 -0.004321161 0.000750462 -0.000000071 0.003869177 0.000493611 -0.000000386 -0.000080156 -0.004786459 0.000000436 0.047536659 0.010140619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1073.30131484531 -1073.30142024629 -0.000105400985 -1073.30139667684 0.000023569454 -1073.30142709871 -0.000030421875 -1073.30142813686 -0.000001038148 -1073.30140379435 0.000024342513 -1073.30140407666 -0.000000282314 -1073.30140393153 0.000000145133 -1073.30140415240 -0.000000220870 -1073.30140415783 -0.000000005430 -1073.30140415825 -0.000000000419 -1073.30140415828 -0.000000000035 -1073.30140415830 -0.000000000012 -1073.30140415831 -0.000000000011 -1073.30140416 14 1.068890015066e+03 -4.701086794676e+03 1.468048779888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 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 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 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-0.01975 -0.20227 0.21875 0.00001 1.19335 -0.22681 0.52460 0.48850 0.61110 0.29452 -0.14419 -0.29650 -1.18203 -0.17259 0.19788 -1.01916 0.39702 0.83806 -0.66543 0.00024 -0.66028 0.20345 0.44542 0.49338 -0.00409 0.06369 -0.05411 -0.31257 -0.14208 -0.09253 -0.01487 -0.14722 -0.06105 0.48474 0.00000 -0.04270 0.21347 -0.15395 -0.00316 -0.01949 0.04538 -0.01278 -0.00919 0.04013 0.00494 -0.00100 0.00558 -0.03926 0.01368 0.03274 -0.00711 -0.01836 -0.00125 -0.03210 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22402 0.97482 1.00983 1.08677 0.93546 1.79755 1.78689 1.80295 0.22774 0.22856 0.22782 0.85601 0.72086 0.92042 0.86307 0.66701 0.98330 1.13229 0.85945 0.94766 0.89887 1.17129 0.98019 1.30656 0.38573 0.20803 0.52117 1.17434 0.81376 0.75098 0.47254 0.91217 0.91676 0.77663 -0.09106 -0.20758 0.21448 1.17432 0.81377 0.74915 0.48058 0.90788 0.91068 0.79009 -0.10336 -0.14581 0.21842 1.17430 0.81381 0.75123 0.46672 0.92444 0.89828 0.80062 -0.07823 -0.26198 0.23027 1.17433 0.81381 0.75275 0.42958 0.93116 0.89296 0.79048 -0.15883 -0.48478 0.20309 1.17438 0.81382 0.76679 0.30086 0.90791 0.81850 0.82211 0.06936 -0.02759 0.19285 1.17437 0.81381 0.72248 0.80881 0.88135 0.77781 0.90406 0.34632 0.05753 0.29774 1.17435 0.81400 0.75051 0.55005 0.92630 0.93156 0.76205 0.07217 0.15682 0.24651 1.17436 0.81399 0.75093 0.55203 0.93009 0.92927 0.76023 0.07835 0.14270 0.24629 1.17437 0.81400 0.75335 0.55814 0.90959 0.95982 0.74707 0.07727 0.17217 0.23445 1.17435 0.81401 0.75063 0.55782 0.90650 0.95141 0.76402 0.06617 0.22527 0.25055 1.17441 0.81410 0.75467 0.53436 0.92390 0.93122 0.74925 0.03862 0.08879 0.24446 1.17440 0.81411 0.75305 0.53570 0.92033 0.93098 0.75736 0.03153 0.10234 0.24753 1.17441 0.81413 0.75408 0.53930 0.94298 0.91292 0.75120 0.15286 -0.04883 0.24454 1.17441 0.81413 0.75481 0.53720 0.94247 0.91419 0.74915 0.15196 -0.03688 0.24227 0.51903 0.25060 0.51915 0.24983 0.51259 0.19970 0.51368 0.21758 0.51588 0.25426 0.51581 0.25325 0.51572 0.24878 0.51580 0.25144 0.47259 0.16419 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O C C C C C C C C C C C C C C H H H H H H H H H -0.056899 -0.411248 0.266978 0.204286 0.280543 0.655445 0.161021 -0.784279 -0.384333 -0.378245 -0.400229 -0.460736 -0.253794 -0.267314 -0.237593 -0.243717 0.230365 0.231018 0.287713 0.268742 0.229865 0.230940 0.235495 0.232761 0.363216 0.00000 3.08226100e-02 -4.76185704e-01 1.53007516e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0783 -1.2103 0.0000 1.2129 -88.1305 -86.5454 -105.5808 0.4707 -0.0002 -0.0004 5.2884 6.8735 -12.1619 0.4707 -0.0002 -0.0004 -33.2967 -64.2937 0.0145 -12.7396 -42.4385 0.0054 -11.9478 -15.7146 0.0042 0.0003 -2545.6932 -1900.7588 -116.1360 -90.9679 0.0139 -112.3744 0.0219 0.0216 0.0306 -802.0723 -564.6699 -402.6643 0.0085 0.0062 -33.3149 0 -1073.3014042 3.138E-9 4.003E-4 3.9317765,5.1102952,-9.0420718,0.3499782,-0.00013,-0.0002613 C01 [X(C14H9Cl1O1)] 0.0308226 -0.4761857 0.0000153 @ 0.000197063 0.000276683 0.000000153 0.000674270 -0.001484912 0.000000080 0.000057622 0.000308977 -0.000000033 -0.000112847 -0.000027041 0.000000196 -0.000619689 -0.000443970 -0.000000093 0.000696253 0.000410604 0.000000002 0.000352459 0.002261882 -0.000000124 -0.001141107 -0.000878740 0.000000096 -0.000261062 -0.000189936 0.000000048 0.000054378 -0.000142363 -0.000000108 0.000061493 -0.000315956 -0.000000111 0.000022034 -0.000164019 -0.000000044 0.000307052 -0.000022253 0.000000022 -0.000176275 0.000038922 -0.000000061 0.000002421 0.000226694 0.000000070 -0.000168094 0.000143723 -0.000000001 0.000199017 -0.000002349 0.000000019 -0.000148290 -0.000049411 0.000000082 0.000026181 0.000022329 -0.000000032 -0.000027957 -0.000068398 -0.000000167 0.000032226 0.000044173 -0.000000047 -0.000017374 0.000073088 0.000000049 0.000074957 -0.000017879 -0.000000011 -0.000044577 -0.000047589 -0.000000004 -0.000040156 0.000047739 0.000000019 219.60219999999993 AuxInfo=1/0/N:14,13,16,15,10,9,12,11,4,3,6,5,8,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25ClOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s2s5;s1s6s7;s3;s4;s5;s6;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000224601 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C14H9ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.60219999999993 0 1 AuxInfo=1/0/N:14,13,16,15,10,9,12,11,4,3,6,5,8,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25ClOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s2s5;s1s6s7;s3;s4;s5;s6;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7414.inp" -scrdir="/scratch/" chk=000224601-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 000224601 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002282 0.000399 0.008776 0.002524 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.140396e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1090.8466013975 186 432 186 59 59 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.60219999999993 AuxInfo=1/0/N:14,13,16,15,10,9,12,11,4,3,6,5,8,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25ClOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s2s5;s1s6s7;s3;s4;s5;s6;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.028352 0.000000 4.688197 3.739805 0.000000 4.182278 4.276783 1.467167 0.000000 4.127440 2.418381 1.439472 2.514987 0.000000 2.849822 3.782933 2.518665 1.446431 2.898314 0.000000 2.758040 1.396358 2.494620 2.881579 1.449090 2.487430 0.000000 1.841728 2.454469 2.847256 2.473698 2.453970 1.439986 1.386531 0.000000 6.114439 4.868607 1.428804 2.542450 2.450805 3.844771 3.780974 4.274691 0.000000 5.307864 5.703581 2.539314 1.427251 3.837280 2.459717 4.307853 3.766647 3.010442 0.000000 5.239164 2.780234 2.491105 3.826959 1.427041 4.325198 2.489020 3.751613 2.825689 5.029301 0.000000 3.148285 4.966413 3.824835 2.487146 4.326908 1.428594 3.792705 2.511956 5.028615 2.820203 5.753775 0.000000 6.894678 5.047834 2.470137 3.825855 2.825347 4.988277 4.274417 5.112306 1.402027 4.412241 2.441157 6.276326 0.000000 5.463828 6.528977 3.825578 2.472117 4.986826 2.840665 5.155206 4.280295 4.412031 1.401689 6.279840 2.442970 5.813687 0.000000 6.525817 4.179962 2.868585 4.335437 2.452075 5.187070 3.772029 4.905742 2.451354 5.261338 1.399805 6.586673 1.423241 6.626009 0.000000 4.543302 6.217414 4.331376 2.864425 5.184814 2.459280 4.946614 3.787712 5.258180 2.445202 6.585792 1.399644 6.621639 1.422482 7.198617 0.000000 6.772427 5.859043 2.190856 2.784608 3.451127 4.219190 4.677744 4.942599 1.093693 2.691594 3.919013 5.184935 2.150538 4.035341 3.432168 5.117611 0.000000 6.298657 6.334997 2.774046 2.185666 4.202573 3.457210 4.965855 4.653913 2.682710 1.093647 5.178895 3.913602 4.029348 2.150692 5.113959 3.427856 2.001269 0.000000 5.255202 2.389786 3.468657 4.685974 2.172244 4.930562 2.686192 4.067113 3.918260 5.976124 1.092793 6.336378 3.441980 7.158091 2.176664 7.312338 5.011707 6.212913 0.000000 2.659572 5.081794 4.695474 3.472520 4.949728 2.179298 4.122364 2.738580 5.985258 3.914050 6.351780 1.093864 7.165610 3.437973 7.326877 2.167629 6.225542 5.007465 6.787206 0.000000 7.978368 6.114904 3.457590 4.706038 3.920828 5.963279 5.369898 6.182688 2.165656 5.058601 3.432138 7.189546 1.095482 6.445164 2.186099 7.396094 2.467389 4.468224 4.348984 8.126382 0.000000 6.522590 7.606137 4.705175 3.459713 5.960246 3.935831 6.224585 5.375419 5.057381 2.167587 7.192605 3.434266 6.445165 1.095166 7.400081 2.187205 4.472601 2.471497 8.119443 4.342667 6.938868 0.000000 7.407189 4.817356 3.963745 5.430622 3.446638 6.254549 4.654933 5.877373 3.441476 6.333188 2.168030 7.663319 2.188448 7.707156 1.095185 8.293683 4.329875 6.123995 2.516305 8.375078 2.518486 8.457054 0.000000 5.120542 7.128345 5.426577 3.959623 6.252247 3.450868 5.916875 4.674580 6.330421 3.436809 7.661928 2.165769 7.703282 2.187655 8.293656 1.095205 6.128284 4.328166 8.359216 2.498195 8.453857 2.520538 9.388679 0.000000 2.417585 0.994743 4.459051 4.734353 3.261559 3.947489 1.968686 2.511598 5.695050 6.133727 3.769566 4.919806 5.988042 6.781843 5.169183 6.262719 6.632512 6.882489 3.357641 4.817916 7.066392 7.875762 5.809361 7.072870 0.000000 C14H9ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.60219999999993 AuxInfo=1/0/N:14,13,16,15,10,9,12,11,4,3,6,5,8,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25ClOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s2s5;s1s6s7;s3;s4;s5;s6;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6341400 0.4662893 0.2687067 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= 7021 NPrTT= 35873 LenC2= 6444 LenP2D= 21783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.30D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1073.07554055093 -1073.12142120866 -0.045880657726 -1073.25304815419 -0.131626945529 -1073.25192302851 0.001125125674 -1073.30027483030 -0.048351801782 -1073.30130137458 -0.001026544282 -1073.30145856521 -0.000157190628 -1073.30148768670 -0.000029121493 -1073.30149531015 -0.000007623452 -1073.30148455975 0.000010750405 -1073.30148450147 0.000000058272 -1073.30148468723 -0.000000185754 -1073.30148478876 -0.000000101536 -1073.30148480787 -0.000000019107 -1073.30148480870 -0.000000000832 -1073.30148480880 -0.000000000102 -1073.30148480882 -0.000000000014 -1073.30148480882 -0.000000000002 -1073.30148481 18 1.068889448305e+03 -4.701085366360e+03 1.468047831849e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509230. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.61D-15 1.28D-09 XBig12= 8.25D+02 2.01D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.61D-15 1.28D-09 XBig12= 1.37D+02 2.97D+00. 75 vectors produced by pass 2 Test12= 9.61D-15 1.28D-09 XBig12= 1.12D+00 1.55D-01. 75 vectors produced by pass 3 Test12= 9.61D-15 1.28D-09 XBig12= 1.04D-03 2.91D-03. 65 vectors produced by pass 4 Test12= 9.61D-15 1.28D-09 XBig12= 2.13D-07 3.64D-05. 16 vectors produced by pass 5 Test12= 9.61D-15 1.28D-09 XBig12= 3.20D-11 6.89D-07. 2 vectors produced by pass 6 Test12= 9.61D-15 1.28D-09 XBig12= 5.56D-15 9.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 383 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.777 -13.439 201.029 0.003 0.003 60.594 552.848 -43.286 441.440 0.007 0.006 90.276 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1416.500S Sat Dec 2 05:36:23 2017 -100.72387 -18.80670 -9.98689 -9.96960 -9.93624 -9.93112 -9.93035 -9.92988 -9.91486 -9.91415 -9.91363 -9.91340 -9.91307 -9.91222 -9.91170 -9.91107 -9.20270 -7.02796 -7.01531 -7.01437 -0.98868 -0.82297 -0.79456 -0.77645 -0.73542 -0.70968 -0.69287 -0.66394 -0.65733 -0.58823 -0.57716 -0.56010 -0.53529 -0.51534 -0.49240 -0.47199 -0.44243 -0.43890 -0.41666 -0.40243 -0.39656 -0.39047 -0.38548 -0.38429 -0.37523 -0.34092 -0.33821 -0.33263 -0.33177 -0.32530 -0.30423 -0.30326 -0.29979 -0.29204 -0.26718 -0.25459 -0.23938 -0.21153 -0.19189 -0.07577 -0.07208 -0.03674 -0.03646 -0.01027 0.02855 0.04552 0.08083 0.08995 0.09821 0.12303 0.12663 0.12668 0.13996 0.14836 0.15038 0.15916 0.18064 0.18958 0.20126 0.21152 0.21633 0.22733 0.23615 0.23979 0.25019 0.25124 0.26436 0.27809 0.27917 0.28923 0.30573 0.31096 0.31421 0.32333 0.32721 0.34258 0.34569 0.35896 0.36343 0.36552 0.36673 0.36844 0.37132 0.38082 0.38612 0.39728 0.40571 0.40824 0.41443 0.41541 0.42413 0.43578 0.44873 0.46059 0.46693 0.47014 0.49751 0.50125 0.51958 0.53110 0.54446 0.55468 0.58495 0.59726 0.60747 0.61363 0.61770 0.62655 0.63945 0.66013 0.67164 0.67404 0.68597 0.71852 0.72746 0.75405 0.79369 0.81222 0.81899 0.84921 0.89315 0.91113 0.93455 0.95441 0.96153 0.97770 0.99216 0.99906 1.00724 1.04099 1.05800 1.06867 1.11121 1.13066 1.16741 1.17674 1.19282 1.21574 1.23812 1.24828 1.29108 1.31101 1.40079 1.44879 1.50460 1.72865 5.86287 5.90029 5.93809 8.84346 22.22263 22.45280 22.47449 22.56124 22.58362 22.58686 22.61761 22.66872 22.67538 22.69632 22.75036 22.76421 22.76762 22.80263 41.50903 217.75193 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O C C C C C C C C C C C C C C H H H H H H H H H -0.056957 -0.411210 0.267141 0.204140 0.280608 0.654986 0.160839 -0.783862 -0.384492 -0.378330 -0.400232 -0.460574 -0.253772 -0.267290 -0.237512 -0.243663 0.230399 0.231032 0.287748 0.268708 0.229864 0.230964 0.235482 0.232759 0.363224 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 Cl O C C C C C C C C C C C C C C -0.056957 -0.047987 0.267141 0.204140 0.280608 0.654986 0.160839 -0.783862 -0.154093 -0.147298 -0.112484 -0.191866 -0.023908 -0.036326 -0.002030 -0.010904 0.00000 9.66768918e-02 4.67311006e-01 1.41839429e-05 2.54777262e+02 -1.34394313e+01 2.01029293e+02 3.00534910e-03 2.53991978e-03 6.05942095e+01 -0.0013 -0.0008 -0.0004 6.4600 8.4512 14.7655 73.6867 97.9157 127.8187 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 73.6739 97.9140 127.8175 158.8836 208.7797 236.9117 272.1382 309.7101 336.6007 349.3522 406.3605 429.3664 429.7598 437.8847 476.8003 539.5329 541.2890 573.0382 612.3718 618.2981 642.1662 654.4577 737.2882 739.1748 771.1319 779.7194 812.4422 822.3671 882.9496 910.7081 931.9400 957.3145 970.5685 990.3407 990.8201 999.1181 1040.0650 1045.8408 1058.9526 1106.7584 1150.4112 1178.7232 1180.1083 1212.3279 1248.5907 1273.8463 1294.7710 1319.8998 1383.1972 1390.4154 1410.1147 1435.9708 1445.7916 1452.3347 1497.5828 1529.1058 1576.1339 1602.4224 1619.1188 1621.8581 3131.0180 3133.3167 3145.1737 3150.2553 3159.0449 3165.8094 3171.9920 3180.3639 3492.7404 6.8766 4.1262 5.0553 4.7156 11.8332 5.1322 4.4684 7.8604 5.5616 8.2633 6.6073 2.7320 7.5823 3.2590 1.2093 6.2794 3.6498 3.3231 6.9515 6.3676 4.0720 6.9031 2.5983 6.0841 1.4658 1.5368 5.8586 1.6203 1.4188 7.0747 3.3335 1.4091 1.3819 7.4368 1.3443 1.3350 3.3911 1.9196 3.1959 2.3138 1.4389 1.0794 1.1040 1.5145 1.5070 1.9854 2.3009 2.3186 4.3935 3.5143 3.5467 2.6451 2.6842 3.6408 3.4216 3.9171 7.4764 7.4518 6.5878 6.5978 1.0855 1.0855 1.0899 1.0902 1.0953 1.0952 1.0990 1.0972 1.0645 0.0220 0.0233 0.0487 0.0701 0.3039 0.1697 0.1950 0.4442 0.3713 0.5942 0.6428 0.2967 0.8251 0.3682 0.1620 1.0770 0.6300 0.6429 1.5359 1.4342 0.9893 1.7420 0.8322 1.9586 0.5135 0.5505 2.2784 0.6456 0.6517 3.4571 1.7058 0.7609 0.7670 4.2974 0.7775 0.7852 2.1613 1.2371 2.1115 1.6698 1.1220 0.8836 0.9059 1.3114 1.3842 1.8982 2.2727 2.3799 4.9525 4.0029 4.1551 3.2135 3.3058 4.5246 4.5213 5.3962 10.9427 11.2737 10.1753 10.2253 6.2696 6.2789 6.3522 6.3746 6.4399 6.4673 6.5151 6.5385 7.6512 0.0001 0.5740 1.6135 1.5169 0.4580 1.2129 0.5044 7.9670 0.9544 6.8139 0.9770 18.6114 2.1235 1.6695 122.9250 2.3088 4.8037 0.9662 4.7232 9.0077 2.2667 25.3147 45.3947 24.9019 75.6051 67.7029 16.2686 0.0368 2.4051 26.6838 0.9334 0.9312 3.7872 3.1083 0.0917 0.2351 19.6054 24.5168 45.1229 10.6366 2.4755 2.1497 3.0220 161.4292 23.9169 10.9004 0.4193 28.0606 6.7457 5.9361 4.7791 3.4364 13.3838 20.9964 27.7688 8.1915 2.2879 75.4622 24.3033 1.6649 0.9196 3.1063 19.9951 3.5009 3.5788 32.6233 30.4787 11.0708 56.5968 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.23 0.00 0.00 -0.32 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.26 0.00 0.00 -0.15 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 0.40 0.00 0.00 -0.19 0.00 0.00 -0.27 0.00 0.00 0.04 0.00 0.00 0.44 0.00 0.00 -0.24 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 -0.28 0.00 0.00 0.05 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.16 0.00 0.00 -0.24 0.00 0.00 -0.03 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