Gaussian 09 GINC-KIMIK2025 CBGUSER 000078600 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 219.60219999999993 0 1 AuxInfo=1/0/N:14,16,15,10,12,11,13,3,5,7,6,4,9,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:25ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s1s4;s5;s6;s7;s9;s10;s11s13;s12s14;s3;s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6430.inp" -scrdir="/scratch/" chk=000078600.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078600 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 3 3 3 3 4 4 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 14 14 15 16 9 8 4 5 17 18 6 9 7 10 8 11 8 12 13 14 19 15 20 16 21 15 22 16 23 24 25 1.7325 1.2252 1.5039 1.5041 1.0976 1.0977 1.3989 1.4038 1.3989 1.4036 1.4788 1.4011 1.4788 1.4011 1.3951 1.395 1.0876 1.3943 1.0867 1.3944 1.0867 1.3919 1.0872 1.3919 1.086 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 4 4 4 5 5 17 3 3 6 3 3 7 4 4 8 5 5 8 2 2 6 1 1 4 5 5 14 6 6 15 7 7 16 9 9 15 10 10 16 11 11 13 12 12 14 3 3 3 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 5 17 18 17 18 18 6 9 9 7 10 10 8 11 11 8 12 12 6 7 7 4 13 13 14 19 19 15 20 20 16 21 21 15 22 22 16 23 23 13 24 24 14 25 25 115.6034 108.6101 108.6072 107.3851 107.3891 109.1053 122.3911 118.8037 118.8052 122.3815 118.8121 118.8064 120.0699 120.4601 119.47 120.0755 120.4556 119.469 120.2894 120.232 119.4786 122.2534 116.9863 120.7603 120.7712 120.1322 119.0965 120.0189 121.3196 118.6615 120.0197 121.3259 118.6544 119.9448 121.0481 119.0071 119.9382 119.9999 120.0619 120.0107 119.9672 120.0221 120.0089 119.9827 120.0084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 5 5 17 17 18 18 4 4 17 17 18 18 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 8 8 1 1 4 4 5 5 19 19 6 6 20 20 7 7 21 21 9 9 22 22 10 10 23 23 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 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 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 6 9 6 9 6 9 7 10 7 10 7 10 8 11 8 11 1 13 1 13 8 12 8 12 14 19 14 19 2 7 2 7 15 20 15 20 2 6 2 6 16 21 16 21 15 22 15 22 16 23 16 23 13 24 13 24 14 25 14 25 11 24 11 24 12 25 12 25 -0.0932 179.9377 -120.8214 59.2095 120.638 -59.3311 0.0737 -179.9473 121.4628 -58.5583 -121.3145 58.6644 0.0273 -179.9696 179.9964 -0.0004 -0.0085 179.9756 -179.9788 0.0053 0.0106 179.9889 -179.9684 0.0099 -179.9994 0.0084 -0.0196 179.9881 -179.9676 0.0622 0.0293 -179.9409 -0.0046 179.9996 179.9985 0.0027 179.9487 -0.0811 -0.0298 179.9404 0.0141 -179.9989 179.9925 -0.0205 179.9798 -0.0219 -0.0051 179.9932 0.0053 -179.9919 179.9976 0.0004 0.0049 -179.9931 -179.9992 0.0028 -0.0287 179.9904 179.984 0.0031 0.0 179.998 -179.9983 -0.0003 0.0191 179.9999 -179.9838 -0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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= 6404 LenP2D= 21778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.02D-04 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 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00781 0.01047 0.01368 0.01394 0.01624 0.01628 0.01807 0.01851 0.02092 0.02094 0.02103 0.02104 0.02118 0.02119 0.02166 0.02166 0.02171 0.02171 0.02181 0.02182 0.04030 0.06429 0.10542 0.11447 0.13990 0.16000 0.16000 0.16000 0.16001 0.16019 0.16035 0.18504 0.22011 0.22107 0.22586 0.23615 0.23981 0.24544 0.24998 0.25000 0.25010 0.25182 0.27820 0.31305 0.31577 0.33941 0.33952 0.34273 0.34632 0.35108 0.35149 0.35195 0.35202 0.35261 0.35276 0.35347 0.39856 0.41542 0.41700 0.42007 0.44788 0.45404 0.45922 0.45959 0.46001 0.46354 0.46725 0.49109 0.90725 RFO step: Lambda=-4.20490867D-06. 1 2 3 0.00080325 0.00000101 0.00000000 0.00000085 0.00000055 0.00000055 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 A44 A45 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 D67 D68 3.46083 2.40692 2.85829 2.86471 2.09737 2.09742 2.69393 2.67535 2.68830 2.67886 2.83204 2.68412 2.81700 2.68840 2.65519 2.66316 2.07296 2.65491 2.06794 2.65411 2.06910 2.67702 2.06729 2.68226 2.07075 2.06862 2.06943 2.02133 1.89978 1.89959 1.90907 1.90891 1.81372 2.12876 2.11429 2.04013 2.12897 2.08098 2.07324 2.11361 2.10772 2.06186 2.11753 2.09632 2.06933 2.10634 2.12068 2.05617 2.07655 2.05691 2.14972 2.11006 2.08216 2.09097 2.10365 2.05186 2.12767 2.10397 2.05324 2.12597 2.07395 2.09580 2.11343 2.09708 2.09136 2.09474 2.09120 2.10617 2.08582 2.08570 2.10066 2.09682 -0.00056 3.14123 -2.15931 0.98248 2.15783 -0.98356 0.00059 -3.14119 2.15450 -0.98729 -2.15293 0.98848 0.00035 -3.14135 -3.14144 0.00005 -0.00014 3.14139 -3.14154 -0.00002 -0.00041 3.14133 3.14137 -0.00007 -3.14137 0.00021 0.00004 -3.14157 -3.14067 -0.00013 0.00103 3.14157 -0.00005 3.14158 3.14144 -0.00012 3.14069 0.00016 -0.00105 -3.14158 0.00006 3.14158 -3.14138 0.00014 3.14151 -0.00006 -0.00002 -3.14158 0.00000 -3.14158 -3.14157 0.00002 0.00002 -3.14157 3.14157 -0.00002 -0.00002 3.14155 -3.14154 0.00003 0.00002 -3.14158 3.14158 -0.00001 -0.00001 -3.14158 3.14157 0.00001 0.00063 -0.00081 -0.00029 -0.00016 -0.00010 -0.00010 0.00006 -0.00028 -0.00019 0.00001 -0.00024 -0.00017 -0.00014 -0.00007 -0.00033 -0.00022 -0.00008 -0.00011 -0.00007 -0.00021 -0.00008 0.00003 -0.00012 -0.00016 -0.00009 -0.00007 -0.00006 0.00007 -0.00002 -0.00002 -0.00008 -0.00007 0.00013 0.00002 0.00009 -0.00011 0.00002 0.00000 -0.00001 -0.00020 -0.00006 0.00026 -0.00014 0.00002 0.00013 -0.00005 -0.00018 0.00023 0.00006 -0.00034 0.00028 -0.00003 0.00006 -0.00003 0.00005 0.00013 -0.00018 -0.00005 0.00018 -0.00014 -0.00016 0.00022 -0.00006 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00006 0.00001 -0.00007 0.00000 -0.00001 0.00007 0.00007 -0.00006 -0.00007 0.00000 0.00001 -0.00004 -0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00002 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 0.00213 0.00036 -0.00060 -0.00055 0.00012 0.00012 0.00010 -0.00041 -0.00006 -0.00002 -0.00041 0.00013 -0.00061 0.00017 -0.00049 -0.00025 -0.00005 -0.00034 0.00000 -0.00031 0.00000 0.00018 -0.00017 -0.00002 -0.00006 -0.00006 -0.00009 0.00010 0.00002 0.00002 0.00028 0.00028 -0.00081 0.00003 0.00076 -0.00078 -0.00006 0.00014 -0.00008 -0.00021 0.00015 0.00006 -0.00003 -0.00003 0.00006 -0.00014 -0.00002 0.00016 -0.00063 -0.00042 0.00106 0.00005 -0.00004 -0.00001 0.00015 -0.00069 0.00054 0.00004 -0.00064 0.00060 -0.00047 0.00005 0.00042 0.00007 0.00000 -0.00006 -0.00010 0.00017 -0.00008 -0.00004 0.00019 -0.00014 0.00004 0.00005 -0.00043 -0.00042 0.00051 0.00051 -0.00003 -0.00005 0.00030 0.00029 -0.00036 -0.00037 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00008 0.00007 -0.00008 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00009 -0.00007 0.00008 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00110 -0.00099 -0.00049 -0.00007 -0.00033 -0.00034 0.00018 -0.00036 -0.00030 0.00011 -0.00038 -0.00039 0.00000 -0.00020 -0.00041 -0.00029 -0.00016 0.00003 -0.00018 -0.00025 -0.00020 0.00003 -0.00020 -0.00026 -0.00018 -0.00014 -0.00009 0.00013 -0.00029 -0.00009 -0.00089 -0.00070 0.00206 0.00017 -0.00007 -0.00010 0.00012 -0.00013 0.00002 -0.00064 -0.00031 0.00095 -0.00057 0.00013 0.00044 -0.00009 -0.00070 0.00080 0.00053 -0.00112 0.00059 -0.00013 0.00033 -0.00020 0.00024 0.00111 -0.00136 -0.00024 0.00141 -0.00118 -0.00051 0.00121 -0.00070 -0.00003 0.00021 -0.00018 0.00009 -0.00022 0.00013 0.00025 0.00002 -0.00027 -0.00036 -0.00061 0.00096 0.00071 -0.00126 -0.00152 0.00034 0.00061 -0.00068 -0.00041 0.00092 0.00120 -0.00074 -0.00041 -0.00050 -0.00017 0.00019 0.00035 -0.00005 0.00011 0.00079 0.00044 0.00052 0.00017 -0.00036 -0.00026 -0.00010 0.00000 -0.00277 0.00182 -0.00309 0.00150 0.00013 -0.00005 0.00045 0.00027 0.00278 -0.00185 0.00313 -0.00151 -0.00016 0.00007 -0.00050 -0.00027 0.00015 0.00009 -0.00001 -0.00007 0.00002 0.00004 -0.00009 -0.00006 -0.00002 -0.00007 0.00016 0.00012 0.00007 0.00011 -0.00017 -0.00013 -0.00003 0.00001 0.00002 0.00007 0.00000 -0.00004 -0.00003 -0.00006 0.00322 -0.00063 -0.00109 -0.00062 -0.00021 -0.00022 0.00027 -0.00077 -0.00037 0.00008 -0.00079 -0.00026 -0.00061 -0.00003 -0.00090 -0.00054 -0.00021 -0.00031 -0.00018 -0.00056 -0.00021 0.00021 -0.00037 -0.00028 -0.00024 -0.00020 -0.00017 0.00023 -0.00027 -0.00007 -0.00060 -0.00042 0.00125 0.00020 0.00069 -0.00088 0.00006 0.00000 -0.00006 -0.00085 -0.00016 0.00101 -0.00060 0.00010 0.00050 -0.00024 -0.00073 0.00096 -0.00010 -0.00154 0.00164 -0.00008 0.00029 -0.00021 0.00039 0.00042 -0.00082 -0.00020 0.00077 -0.00057 -0.00098 0.00126 -0.00028 0.00004 0.00020 -0.00024 -0.00001 -0.00005 0.00006 0.00020 0.00021 -0.00041 -0.00032 -0.00056 0.00054 0.00029 -0.00076 -0.00101 0.00030 0.00056 -0.00038 -0.00012 0.00056 0.00082 -0.00072 -0.00040 -0.00049 -0.00016 0.00019 0.00034 -0.00005 0.00011 0.00076 0.00042 0.00050 0.00016 -0.00035 -0.00025 -0.00010 0.00001 -0.00271 0.00175 -0.00303 0.00143 0.00012 -0.00005 0.00044 0.00027 0.00273 -0.00176 0.00306 -0.00143 -0.00014 0.00007 -0.00047 -0.00026 0.00015 0.00009 -0.00001 -0.00006 0.00002 0.00004 -0.00009 -0.00006 -0.00002 -0.00006 0.00016 0.00012 0.00006 0.00010 -0.00016 -0.00012 -0.00004 0.00001 0.00002 0.00006 0.00000 -0.00004 -0.00002 -0.00007 3.46405 2.40629 2.85720 2.86409 2.09716 2.09720 2.69420 2.67458 2.68793 2.67894 2.83125 2.68385 2.81639 2.68836 2.65429 2.66263 2.07275 2.65460 2.06776 2.65355 2.06889 2.67723 2.06692 2.68199 2.07051 2.06843 2.06926 2.02156 1.89951 1.89952 1.90846 1.90849 1.81497 2.12896 2.11498 2.03925 2.12903 2.08098 2.07317 2.11276 2.10756 2.06287 2.11694 2.09642 2.06983 2.10610 2.11995 2.05713 2.07645 2.05537 2.15136 2.10998 2.08244 2.09076 2.10405 2.05229 2.12685 2.10377 2.05401 2.12540 2.07297 2.09707 2.11315 2.09712 2.09157 2.09450 2.09119 2.10612 2.08587 2.08591 2.10087 2.09641 -0.00088 3.14067 -2.15878 0.98277 2.15708 -0.98457 0.00090 -3.14063 2.15412 -0.98741 -2.15236 0.98930 -0.00038 3.14143 3.14126 -0.00011 0.00005 -3.14146 -3.14159 0.00009 0.00034 -3.14144 -3.14132 0.00009 3.14147 -0.00004 -0.00006 -3.14156 3.13981 0.00162 -0.00200 -3.14019 0.00007 3.14153 -3.14131 0.00015 -3.13977 -0.00160 0.00201 3.14018 -0.00008 -3.14153 3.14133 -0.00012 -3.14153 0.00003 -0.00003 3.14154 0.00002 -3.14154 3.14153 -0.00004 -0.00001 3.14155 -3.14146 0.00010 0.00004 -3.14153 3.14149 -0.00009 -0.00002 -3.14157 -3.14158 0.00005 -0.00001 3.14156 3.14155 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000810 0.000131 0.003708 0.000803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.229581e-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 3 3 3 3 4 4 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 14 14 15 16 9 8 4 5 17 18 6 9 7 10 8 11 8 12 13 14 19 15 20 16 21 15 22 16 23 24 25 1.8314 1.2737 1.5125 1.5159 1.1099 1.1099 1.4256 1.4157 1.4226 1.4176 1.4987 1.4204 1.4907 1.4226 1.4051 1.4093 1.097 1.4049 1.0943 1.4045 1.0949 1.4166 1.094 1.4194 1.0958 1.0947 1.0951 -DE/DX = 0.0006|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A44 A45 4 4 4 5 5 17 3 3 6 3 3 7 4 4 8 5 5 8 2 2 6 1 1 4 5 5 14 6 6 15 7 7 16 9 9 15 10 10 16 11 11 13 12 12 14 3 3 3 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 5 17 18 17 18 18 6 9 9 7 10 10 8 11 11 8 12 12 6 7 7 4 13 13 14 19 19 15 20 20 16 21 21 15 22 22 16 23 23 13 24 24 14 25 25 115.8135 108.8495 108.8384 109.3814 109.3726 103.9183 121.9692 121.1399 116.8909 121.9809 119.2313 118.7877 121.1009 120.7633 118.1358 121.3258 120.1101 118.5641 120.6844 121.5059 117.8096 118.9776 117.8525 123.1699 120.8975 119.2989 119.8036 120.5305 117.5631 121.9064 120.5488 117.6419 121.8093 118.8285 120.0808 121.0907 120.1539 119.8263 120.0198 119.8169 120.6747 119.5084 119.5021 120.359 120.139 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 D66 D67 5 5 17 17 18 18 4 4 17 17 18 18 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 8 8 1 1 4 4 5 5 19 19 6 6 20 20 7 7 21 21 9 9 22 22 10 10 23 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 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 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 6 9 6 9 6 9 7 10 7 10 7 10 8 11 8 11 1 13 1 13 8 12 8 12 14 19 14 19 2 7 2 7 15 20 15 20 2 6 2 6 16 21 16 21 15 22 15 22 16 23 16 23 13 24 13 24 14 25 14 25 11 24 11 24 12 25 12 -0.0321 179.9793 -123.7196 56.2918 123.6348 -56.3538 0.034 -179.9769 123.4436 -56.5674 -123.3535 56.6355 0.0199 180.0138 180.0089 0.0028 -0.0077 -180.0118 -179.9969 -0.0009 -0.0238 -180.015 -180.0128 -0.0041 180.0129 0.012 0.0023 -179.9987 180.0531 -0.0072 0.059 -180.0013 -0.0029 179.9991 -180.0088 -0.0068 -180.0517 0.0092 -0.0603 180.0006 0.0035 -180.0005 180.012 0.008 -180.005 -0.0034 -0.001 180.0005 0.0002 -179.9995 180.0011 0.0014 0.0009 180.0012 -180.0012 -0.0009 -0.001 -180.0025 180.0031 0.0016 0.001 -179.9993 -180.0005 -0.0008 -0.0009 180.0007 179.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:14,16,15,10,12,11,13,3,5,7,6,4,9,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:25ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s1s4;s5;s6;s7;s9;s10;s11s13;s12s14;s3;s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.337258 0.000000 3.056533 4.170733 0.000000 2.751038 3.601882 1.503898 0.000000 4.560582 3.601486 1.504079 2.545376 0.000000 4.031904 2.348527 2.544154 1.398922 2.908542 0.000000 5.434551 2.347847 2.544198 2.908429 1.398922 2.554555 0.000000 5.243703 1.225211 2.945522 2.493360 2.493417 1.478780 1.478766 0.000000 1.732546 4.759870 2.503332 1.403786 3.834075 2.412475 4.312207 3.772356 0.000000 5.384846 4.759111 2.503481 3.833976 1.403648 4.312181 2.412371 3.772267 5.000961 0.000000 4.516776 2.790742 3.825571 2.430508 4.309328 1.401119 3.830327 2.487688 2.785683 5.712966 0.000000 6.801420 2.789620 3.825649 4.309231 2.430468 3.830336 1.401135 2.487675 5.713007 2.785554 4.974753 0.000000 2.672361 4.993970 3.796017 2.433115 4.978440 2.791470 5.169605 4.270176 1.395069 6.245781 2.413085 6.533939 0.000000 6.757621 4.993134 3.796220 4.978434 2.433109 5.169723 2.791577 4.270268 6.245864 1.395049 6.534044 2.413167 7.411398 0.000000 3.979238 4.183958 4.311162 2.807837 5.168344 2.421143 4.975674 3.769742 2.412943 6.543147 1.394308 6.224237 1.391932 7.533831 0.000000 7.367686 4.182966 4.311344 5.168343 2.807836 4.975801 2.421270 3.769850 6.543263 2.412844 6.224357 1.394427 7.533836 1.391932 7.396873 0.000000 2.926101 4.890673 1.097614 2.126036 2.110346 3.242715 3.232251 3.692723 2.772866 2.749260 4.428239 4.413336 4.093751 4.069976 4.765510 4.745014 0.000000 2.927987 4.888649 1.097690 2.126055 2.110454 3.241694 3.231508 3.691128 2.773695 2.750096 4.427253 4.412751 4.094101 4.070587 4.765112 4.745099 1.788402 0.000000 5.161206 5.722553 2.700980 4.186318 2.164696 4.946048 3.402561 4.654447 5.138943 1.087629 6.332049 3.873093 6.479912 2.145872 6.987067 3.392331 2.683254 2.684748 0.000000 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1.109881 2.145776 2.155601 3.297197 3.301864 3.787081 2.817048 2.799607 4.498912 4.501345 4.157384 4.139748 4.844004 4.840059 0.000000 2.922515 5.033989 1.109906 2.145652 2.155507 3.296616 3.301282 3.786378 2.817287 2.799937 4.498319 4.500759 4.157389 4.139814 4.843654 4.839742 1.748241 0.000000 5.202295 5.828407 2.719474 4.213602 2.175975 4.982446 3.438292 4.711314 5.211095 1.096964 6.388935 3.915916 6.565017 2.173975 7.066686 3.444481 2.706516 2.707362 0.000000 5.717708 2.444118 4.725704 3.445606 4.935236 2.157180 4.138349 2.656796 3.886377 6.326915 1.094309 5.066897 3.446861 6.962144 2.190082 6.425323 5.392670 5.391935 7.068494 0.000000 7.635010 2.472692 4.729010 4.946691 3.440170 4.154215 2.160579 2.665069 6.329345 3.913285 5.074878 1.094921 6.982936 3.446219 6.435420 2.189199 5.399157 5.398425 5.010233 4.895281 0.000000 2.888407 6.146634 4.721471 3.462052 6.013731 3.924658 6.286597 5.422679 2.170669 7.241027 3.439508 7.681224 1.093964 8.469041 2.191828 8.665040 4.890201 4.890363 7.365296 4.365956 8.075708 0.000000 7.568660 6.153914 4.703873 5.997587 3.448271 6.278209 3.922367 5.412586 7.241187 2.173252 7.669084 3.433033 8.475585 1.095795 8.657593 2.184430 4.880060 4.880301 2.499527 8.057194 4.358284 9.404900 0.000000 4.956212 4.885369 5.470283 3.957920 6.295855 3.449034 5.985247 4.680937 3.420883 7.696662 2.177447 7.183224 2.175486 8.650981 1.094669 8.428717 5.915812 5.915434 8.159792 2.541787 7.232186 2.520767 9.707447 0.000000 8.560699 4.903632 5.460887 6.291630 3.945327 5.987658 3.449262 4.678030 7.695698 3.443416 7.179576 2.174061 8.662976 2.185131 8.428260 1.095094 5.912386 5.912045 4.347962 7.221576 2.535138 9.714918 2.517464 9.352693 0.000000 0.8350126 0.3473472 0.2456728 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= 181 181 182 182 182 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= 6393 LenP2D= 21648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.02D-04 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1073.01928936279 -1072.83259282531 0.186696537483 -1073.12210001250 -0.289507187194 -1073.18171435427 -0.059614341767 -1073.26164803242 -0.079933678156 -1073.28133533923 -0.019687306802 -1073.28373614105 -0.002400801829 -1073.28418654302 -0.000450401969 -1073.28424321792 -0.000056674900 -1073.28424493612 -0.000001718195 -1073.28450750437 -0.000262568249 -1073.28450774331 -0.000000238941 -1073.28450767202 0.000000071290 -1073.28450793275 -0.000000260735 -1073.28450795565 -0.000000022896 -1073.28450795722 -0.000000001572 -1073.28450795743 -0.000000000208 -1073.28450795742 0.000000000006 -1073.28450795742 0.000000000000 -1073.28450796 19 1.069894319607e+03 -4.701622352065e+03 1.467705559390e+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. -1.37326013e-02 9.35689813e-01 -5.07565989e-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 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 0.003341744 0.042019827 0.000006104 -0.007771437 -0.069531468 0.000051814 -0.004175393 -0.009585327 -0.000018054 -0.003447433 0.020214398 0.000032781 0.000871542 0.009631425 0.000027068 -0.004153796 -0.001047200 0.000016389 0.010217596 -0.002930246 0.000040335 0.001825005 0.041010601 -0.000087418 0.002538722 -0.032443087 -0.000004040 -0.000018335 0.007937682 -0.000012600 0.007229689 -0.010809122 -0.000011442 -0.011563225 -0.006760336 -0.000040299 0.011750684 0.005280335 -0.000014802 -0.004182379 0.013123975 -0.000006309 0.001380958 -0.011089295 -0.000006144 -0.007829976 -0.012755920 0.000018790 0.002641433 0.008913040 -0.001320218 0.002636125 0.008880180 0.001319247 0.002243168 0.006147634 0.000004059 -0.006829178 -0.003924084 0.000005001 0.005391290 -0.005756851 0.000005595 0.003651900 0.004777117 0.000002688 -0.005017217 0.004339532 -0.000001527 0.004974921 -0.002943346 -0.000000330 -0.005706405 -0.002699463 -0.000006690 0.069531468 0.012534256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1073.29820625567 -1073.29827325435 -0.000066998676 -1073.29823093169 0.000042322653 -1073.29828669611 -0.000055764411 -1073.29828980207 -0.000003105965 -1073.29828985967 -0.000000057604 -1073.29828989467 -0.000000034993 -1073.29828989600 -0.000000001331 -1073.29828989618 -0.000000000185 -1073.29828989623 -0.000000000048 -1073.29828989623 0.000000000003 -1073.29828990 11 1.068877596575e+03 -4.667865884232e+03 1.451425413162e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.715373 -18.751722 -9.991146 -9.979406 -9.950261 -9.939380 -9.935622 -9.934338 -9.930218 -9.928181 -9.926418 -9.925152 -9.921652 -9.920214 -9.918998 -9.916842 -9.194415 -7.019981 -7.006578 -7.006160 -0.945859 -0.829180 -0.799906 -0.774270 -0.743394 -0.704603 -0.693601 -0.686255 -0.646800 -0.601488 -0.575432 -0.547014 -0.540642 -0.500331 -0.487205 -0.459456 -0.436203 -0.428239 -0.422290 -0.420927 -0.398176 -0.393523 -0.380644 -0.376558 -0.366914 -0.365669 -0.355026 -0.350120 -0.329389 -0.321634 -0.314687 -0.307959 -0.297254 -0.281224 -0.247012 -0.240173 -0.236853 -0.229557 -0.207335 -0.110378 -0.060679 -0.056557 -0.048895 -0.027954 0.005341 0.083970 0.089641 0.093553 0.100043 0.107088 0.119776 0.121523 0.129126 0.137018 0.146187 0.162327 0.173134 0.188024 0.192207 0.204164 0.205968 0.207653 0.218383 0.233055 0.242465 0.242652 0.251830 0.266756 0.266912 0.286454 0.292623 0.295144 0.304221 0.318156 0.326666 0.334506 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20.479351 20.497351 20.497356 2.591106 1.791111 1.612913 2.260714 1.503046 1.735361 1.666577 1.947509 1.639426 1.555883 1.518076 1.521528 1.674656 1.626689 1.169453 1.282015 1.304482 1.413224 1.476966 0.913668 1.753896 1.380749 1.477877 1.439990 1.932148 1.235464 1.122405 1.490633 1.549677 1.243337 1.623389 1.588807 1.780960 2.379366 1.262089 1.297730 1.523018 1.417144 2.370121 1.711253 1.449650 1.460666 1.487834 2.701698 1.744938 1.801829 1.249637 1.171467 1.766208 1.352902 1.192229 1.178789 1.224403 1.361994 1.197078 1.571106 1.360854 1.259596 1.788275 1.807289 1.155259 1.262418 1.300713 1.792345 1.325523 1.228080 1.082390 1.386202 1.276848 1.184964 2.218809 1.321201 2.264476 2.179770 1.359971 1.674752 1.574687 1.707255 1.402038 1.756012 1.906154 2.162936 1.498183 1.935784 1.683985 1.379984 1.484577 2.085478 1.523893 2.173558 2.429324 1.331003 2.327243 1.534484 2.299116 2.189287 1.565930 2.128882 2.305599 2.610174 2.114068 2.250783 1.578298 2.649875 1.743420 2.683372 2.539158 2.924655 2.968034 3.217545 2.736037 2.457610 3.075761 2.461196 2.661921 2.500840 2.523562 2.556592 2.562230 2.327134 2.399454 2.719512 2.991856 2.962126 3.088197 2.803590 2.910415 2.893303 2.875017 2.984536 2.885498 2.575781 3.126759 2.739699 2.585090 3.068805 3.274958 2.918061 3.024587 3.008820 2.971392 2.879933 2.925979 2.917631 3.041077 5.114068 16.518666 16.579998 16.512579 34.892176 57.411126 57.406514 57.413991 57.405933 57.403174 57.407053 57.412594 57.403925 57.401770 57.398965 57.387450 57.393735 57.387213 57.379824 105.843012 561.996337 1.068877596575D+03 PT759.500S 2017-06-13T09:02:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 0.001825 -0.200781 -0.686096 0.484680 0.408609 0.105381 0.058208 -0.060133 -0.371726 -0.393986 -0.384711 -0.366466 -0.242664 -0.236036 -0.218261 -0.236306 0.264460 0.264520 0.248413 0.289799 0.286948 0.260078 0.238453 0.244689 0.241103 0.00000 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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 0.97481 1.00971 1.08964 0.92526 1.80258 1.78265 1.80227 0.22714 0.22891 0.22788 0.92294 0.66684 0.91141 0.94596 0.58980 0.97875 1.13254 0.85915 0.97519 0.86646 1.33937 1.05286 0.97116 0.45146 0.22005 0.35942 1.17417 0.81411 0.71944 0.69503 0.86682 0.90836 0.93774 0.17128 0.17147 0.23981 1.17437 0.81373 0.75408 0.39560 0.90508 0.91582 0.76489 -0.17634 -0.21003 0.18544 1.17439 0.81377 0.75564 0.42850 0.91058 0.92036 0.74661 -0.09025 -0.26835 0.19263 1.17435 0.81372 0.75003 0.50706 0.91596 0.90687 0.78519 -0.03688 -0.18095 0.24202 1.17433 0.81374 0.74843 0.50338 0.91616 0.90997 0.78902 -0.03545 -0.14725 0.24305 1.17456 0.81357 0.78314 0.41803 0.93624 0.86495 0.68547 0.14657 0.07529 0.18427 1.17447 0.81378 0.74062 0.73547 0.95212 0.74493 0.84169 0.04200 -0.00353 0.26361 1.17436 0.81402 0.74993 0.55701 0.91579 0.93861 0.76856 0.01142 0.20761 0.24891 1.17438 0.81399 0.75545 0.55516 0.91355 0.96557 0.73052 0.05665 0.19586 0.21442 1.17440 0.81398 0.75616 0.55588 0.91231 0.96702 0.72593 0.04946 0.18437 0.21695 1.17440 0.81405 0.75660 0.52643 0.93767 0.91652 0.75550 0.12555 0.01601 0.22571 1.17444 0.81411 0.75838 0.53118 0.93487 0.92589 0.73416 0.09191 0.02594 0.23786 1.17440 0.81413 0.75444 0.53905 0.94102 0.91313 0.75581 0.08127 0.01131 0.24217 1.17440 0.81414 0.75389 0.54050 0.94252 0.91244 0.75386 0.13287 -0.02908 0.24359 0.50249 0.23055 0.50248 0.23056 0.51598 0.24015 0.50874 0.20015 0.50986 0.20411 0.51107 0.22861 0.51545 0.25130 0.51425 0.24375 0.51522 0.24720 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 -0.054416 -0.227649 -0.698235 0.477352 0.416136 0.122637 0.084620 -0.082087 -0.305166 -0.386216 -0.375559 -0.356452 -0.248440 -0.228747 -0.226751 -0.239124 0.266962 0.266968 0.243870 0.291106 0.286031 0.260321 0.233255 0.242004 0.237581 0.00000 -8.39057606e-02 9.08690814e-01 -1.93930909e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2133 2.3097 -0.0005 2.3195 -80.7250 -102.6258 -102.6643 -9.0480 -0.0005 0.0056 14.6134 -7.2875 -7.3259 -9.0480 -0.0005 0.0056 -65.6570 -34.8191 0.0165 -27.3677 -39.8462 -0.0154 -16.6130 -20.0381 -0.0071 -0.0029 -3289.5591 -1692.4370 -117.5753 -230.0163 -0.0702 -235.4025 -0.1306 -0.0789 -0.1576 -862.8906 -726.6434 -301.2469 -0.0273 -0.0372 -42.0850 0 -1073.2982899 4.088E-9 2.509E-4 10.8647055,-5.4180677,-5.4466377,-6.7269376,-0.0003605,0.0041739 C01 [X(C14H9Cl1O1)] -0.0839058 0.9086908 -0.0001939 @ 0.000214648 0.000605462 -0.000000359 0.000049234 0.000809638 -0.000055153 0.000199630 0.000086420 0.000000919 -0.000091649 0.000526568 -0.000000340 0.000170541 -0.000132154 0.000001553 0.000062812 -0.000579229 -0.000047323 -0.000177871 -0.000071668 -0.000048262 0.000112440 -0.000199277 0.000149823 -0.000396104 -0.001338478 0.000006399 -0.000146017 0.000001055 0.000005368 -0.000155925 0.000247499 -0.000004926 0.000073699 0.000025322 -0.000007046 0.000054371 0.000692824 -0.000000169 0.000097113 0.000016208 -0.000001723 -0.000037703 -0.000161940 0.000002470 0.000169661 -0.000044396 0.000003785 -0.000064207 -0.000195745 -0.000036998 -0.000065095 -0.000193232 0.000029572 -0.000056025 -0.000073243 0.000000969 0.000160596 0.000045385 0.000000803 -0.000142980 0.000089847 0.000001038 -0.000057339 -0.000160033 -0.000000788 0.000048696 -0.000083255 -0.000000812 -0.000065816 0.000034695 0.000000190 0.000043290 0.000051726 0.000001009 219.60219999999993 AuxInfo=1/0/N:14,16,15,10,12,11,13,3,5,7,6,4,9,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:25ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s1s4;s5;s6;s7;s9;s10;s11s13;s12s14;s3;s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000078600 EM64L-G09RevD.01 13-Jun-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:14,16,15,10,12,11,13,3,5,7,6,4,9,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:25ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s1s4;s5;s6;s7;s9;s10;s11s13;s12s14;s3;s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13067.inp" -scrdir="/scratch/" chk=000078600-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 000078600 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| 0.001291 0.000253 0.007125 0.001758 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.881160e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1074.2645393717 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:14,16,15,10,12,11,13,3,5,7,6,4,9,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:25ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s1s4;s5;s6;s7;s9;s10;s11s13;s12s14;s3;s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.488959 0.000000 3.100452 4.274192 0.000000 2.805445 3.699615 1.512540 0.000000 4.616373 3.698856 1.515942 2.565683 0.000000 4.116613 2.411725 2.569691 1.425567 2.931550 0.000000 5.508071 2.414307 2.570258 2.932119 1.422587 2.559809 0.000000 5.351286 1.273688 3.000528 2.546633 2.539875 1.498653 1.490690 0.000000 1.831392 4.832886 2.550843 1.415735 3.882726 2.421199 4.347086 3.814084 0.000000 5.446366 4.858455 2.531108 3.869349 1.417593 4.349122 2.444509 3.824273 5.073609 0.000000 4.623862 2.822804 3.871426 2.474082 4.351435 1.420374 3.848672 2.504198 2.792721 5.768872 0.000000 6.893417 2.841237 3.869322 4.354561 2.465403 3.855936 1.422638 2.504808 5.769131 2.818961 5.008035 0.000000 2.780757 5.073327 3.860757 2.480964 5.046173 2.830856 5.222646 4.328733 1.405064 6.333423 2.441273 6.606312 0.000000 6.834111 5.080553 3.836056 5.024725 2.459147 5.210418 2.826584 4.316804 6.324533 1.409286 6.590534 2.439408 7.504743 0.000000 4.104508 4.227631 4.375690 2.863274 5.229269 2.453301 5.012785 3.805197 2.429107 6.621519 1.404918 6.276296 1.416620 7.612988 0.000000 7.465844 4.245482 4.365866 5.224435 2.850239 5.014832 2.455125 3.802974 6.621135 2.451608 6.272866 1.404492 7.625372 1.419391 7.467438 0.000000 2.921609 5.035164 1.109881 2.145777 2.155601 3.297197 3.301864 3.787082 2.817048 2.799607 4.498912 4.501346 4.157383 4.139748 4.844004 4.840059 0.000000 2.922516 5.033989 1.109906 2.145652 2.155507 3.296616 3.301282 3.786377 2.817287 2.799937 4.498318 4.500759 4.157388 4.139814 4.843653 4.839742 1.748242 0.000000 5.202295 5.828406 2.719474 4.213602 2.175975 4.982445 3.438292 4.711313 5.211095 1.096963 6.388935 3.915915 6.565017 2.173975 7.066685 3.444480 2.706516 2.707362 0.000000 5.717708 2.444118 4.725704 3.445605 4.935235 2.157179 4.138349 2.656796 3.886376 6.326915 1.094309 5.066897 3.446861 6.962144 2.190081 6.425324 5.392669 5.391934 7.068493 0.000000 7.635010 2.472692 4.729010 4.946691 3.440169 4.154214 2.160578 2.665068 6.329345 3.913285 5.074878 1.094921 6.982935 3.446219 6.435419 2.189199 5.399157 5.398424 5.010232 4.895280 0.000000 2.888407 6.146634 4.721472 3.462053 6.013731 3.924659 6.286598 5.422679 2.170669 7.241027 3.439508 7.681224 1.093964 8.469041 2.191829 8.665040 4.890202 4.890363 7.365295 4.365956 8.075708 0.000000 7.568660 6.153914 4.703873 5.997587 3.448271 6.278209 3.922366 5.412586 7.241187 2.173252 7.669084 3.433033 8.475584 1.095795 8.657593 2.184429 4.880060 4.880301 2.499527 8.057194 4.358283 9.404900 0.000000 4.956212 4.885370 5.470283 3.957920 6.295854 3.449034 5.985247 4.680938 3.420882 7.696663 2.177448 7.183224 2.175486 8.650982 1.094669 8.428717 5.915812 5.915433 8.159792 2.541788 7.232186 2.520766 9.707447 0.000000 8.560699 4.903632 5.460888 6.291630 3.945327 5.987658 3.449262 4.678029 7.695698 3.443416 7.179576 2.174061 8.662976 2.185131 8.428259 1.095094 5.912387 5.912045 4.347962 7.221576 2.535138 9.714919 2.517464 9.352693 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:14,16,15,10,12,11,13,3,5,7,6,4,9,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:25ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s1s4;s5;s6;s7;s9;s10;s11s13;s12s14;s3;s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8350126 0.3473472 0.2456727 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= 6393 LenP2D= 21648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.02D-04 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1073.05629650699 -1072.37053421166 0.685762295337 -1073.00785214257 -0.637317930908 -1073.26418058440 -0.256328441834 -1073.27432912909 -0.010148544688 -1073.29741010251 -0.023080973425 -1073.29839608640 -0.000985983884 -1073.29851869080 -0.000122604403 -1073.29855369977 -0.000035008972 -1073.29856289652 -0.000009196744 -1073.29856671692 -0.000003820402 -1073.29840587852 0.000160838402 -1073.29840529549 0.000000583027 -1073.29840612357 -0.000000828079 -1073.29840615032 -0.000000026752 -1073.29840621242 -0.000000062103 -1073.29840621503 -0.000000002609 -1073.29840621514 -0.000000000110 -1073.29840621514 0.000000000002 -1073.29840621514 0.000000000000 -1073.29840622 20 1.068876977480e+03 -4.667864567739e+03 1.451424644672e+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= 5.50D+02 1.02D+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= 1.59D+02 1.85D+00. 75 vectors produced by pass 2 Test12= 9.61D-15 1.28D-09 XBig12= 7.84D-01 1.19D-01. 75 vectors produced by pass 3 Test12= 9.61D-15 1.28D-09 XBig12= 5.65D-04 2.23D-03. 65 vectors produced by pass 4 Test12= 9.61D-15 1.28D-09 XBig12= 1.15D-07 3.54D-05. 17 vectors produced by pass 5 Test12= 9.61D-15 1.28D-09 XBig12= 1.39D-11 4.26D-07. 2 vectors produced by pass 6 Test12= 9.61D-15 1.28D-09 XBig12= 2.41D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 384 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.513 -7.695 189.488 0.001 -0.001 63.360 413.975 11.483 453.326 0.008 0.018 97.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1393.700S 2017-06-13T09:08:44.000+02:00 -100.71536 -18.75173 -9.99116 -9.97942 -9.95028 -9.93940 -9.93564 -9.93436 -9.93022 -9.92820 -9.92645 -9.92517 -9.92166 -9.92023 -9.91902 -9.91686 -9.19440 -7.01997 -7.00656 -7.00614 -0.94587 -0.82919 -0.79992 -0.77427 -0.74340 -0.70461 -0.69361 -0.68626 -0.64680 -0.60150 -0.57544 -0.54702 -0.54065 -0.50034 -0.48722 -0.45946 -0.43621 -0.42825 -0.42230 -0.42093 -0.39818 -0.39353 -0.38065 -0.37656 -0.36692 -0.36567 -0.35504 -0.35013 -0.32940 -0.32165 -0.31470 -0.30797 -0.29726 -0.28123 -0.24702 -0.24018 -0.23686 -0.22956 -0.20735 -0.11038 -0.06069 -0.05657 -0.04890 -0.02796 0.00533 0.08397 0.08960 0.09351 0.10004 0.10706 0.11975 0.12151 0.12912 0.13700 0.14618 0.16232 0.17313 0.18801 0.19220 0.20415 0.20595 0.20762 0.21830 0.23298 0.24244 0.24246 0.25173 0.26675 0.26676 0.28637 0.29262 0.29508 0.30421 0.31814 0.32669 0.33453 0.34114 0.34656 0.34763 0.35027 0.35935 0.36225 0.36643 0.36698 0.37550 0.38217 0.38996 0.39012 0.40120 0.41170 0.41806 0.43313 0.43862 0.46057 0.46494 0.47198 0.47730 0.47995 0.49265 0.51729 0.53147 0.53884 0.54165 0.57353 0.59516 0.60062 0.60736 0.61964 0.63494 0.66597 0.67084 0.68609 0.69267 0.70727 0.73832 0.76328 0.80596 0.80829 0.83868 0.84771 0.86493 0.89163 0.90846 0.92796 0.94091 0.94785 0.96739 0.99094 1.00536 1.01219 1.03077 1.07550 1.10313 1.12092 1.14810 1.15794 1.18764 1.18908 1.20617 1.25206 1.27110 1.31278 1.42880 1.45216 1.46082 1.70515 5.86840 5.90224 5.93493 8.85721 22.24909 22.42188 22.50672 22.54611 22.56680 22.57382 22.61574 22.64775 22.68059 22.70426 22.70848 22.71553 22.77622 22.77805 41.55716 217.76649 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 -0.054455 -0.227605 -0.698270 0.477365 0.416419 0.122681 0.084217 -0.082095 -0.305051 -0.386191 -0.375728 -0.356329 -0.248504 -0.228780 -0.226770 -0.239078 0.266948 0.266954 0.243858 0.291141 0.286047 0.260336 0.233272 0.242019 0.237597 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 -0.054455 -0.227605 -0.164368 0.477365 0.416419 0.122681 0.084217 -0.082095 -0.305051 -0.142333 -0.084587 -0.070282 0.011832 0.004492 0.015249 -0.001480 0.00000 -5.98918659e-02 -9.10590403e-01 -3.73702316e-04 2.30513393e+02 -7.69484915e+00 1.89487851e+02 7.29709852e-04 -1.09465976e-03 6.33601234e+01 -0.0015 -0.0012 -0.0007 7.3660 13.5528 15.0920 48.7441 75.9123 132.0287 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 48.7222 75.7147 132.0275 149.9155 191.2438 220.9754 242.9519 266.7484 332.6537 349.2308 384.8714 416.3413 447.9787 455.0576 499.7025 507.5257 526.9967 585.1214 629.1760 661.4830 666.1397 719.3780 741.1371 742.3914 790.3462 828.2994 830.5320 846.9383 882.1799 930.2735 931.8009 952.3043 982.3538 1000.3460 1008.5086 1034.9356 1064.9481 1097.0844 1117.2220 1170.6881 1173.6408 1184.8741 1201.2029 1202.8182 1215.4312 1253.1974 1304.1467 1328.3840 1383.1599 1395.5227 1419.1246 1430.6216 1449.0361 1451.6281 1480.3756 1542.5478 1564.6571 1593.2397 1606.6915 1620.3288 2962.5720 2995.1281 3119.8815 3137.9213 3145.5782 3152.0003 3163.8738 3167.2784 3175.7296 5.0149 5.3660 4.9008 10.4514 4.2599 2.5126 4.8983 6.0920 7.6321 9.5172 7.8203 3.6299 8.5729 2.9195 3.6838 4.2976 8.0338 5.6260 6.4225 6.5303 3.7772 3.0263 7.2373 1.6108 1.4410 2.2092 5.3006 4.5313 1.3823 7.1489 1.4233 2.2714 1.4093 1.3479 1.3448 2.1963 1.9838 2.1940 3.8251 1.4057 1.1217 1.4524 2.4620 1.0946 1.8447 1.5890 3.1862 2.0531 5.9687 7.8494 1.2855 2.6152 2.3432 2.8120 2.5142 10.0359 6.9773 7.2515 7.2780 6.9542 1.0613 1.0958 1.0876 1.0894 1.0872 1.0935 1.0927 1.1001 1.0992 0.0070 0.0181 0.0503 0.1384 0.0918 0.0723 0.1703 0.2554 0.4976 0.6839 0.6825 0.3707 1.0137 0.3562 0.5420 0.6522 1.3146 1.1349 1.4979 1.6835 0.9875 0.9227 2.3422 0.5231 0.5303 0.8930 2.1542 1.9150 0.6338 3.6451 0.7281 1.2137 0.8013 0.7947 0.8059 1.3860 1.3256 1.5558 2.8130 1.1351 0.9103 1.2014 2.0930 0.9331 1.6056 1.4704 3.1928 2.1346 6.7279 9.0066 1.5254 3.1536 2.8988 3.4912 3.2464 14.0697 10.0641 10.8452 11.0695 10.7573 5.4884 5.7916 6.2376 6.3201 6.3380 6.4010 6.4443 6.5020 6.5317 1.8683 1.2358 2.1896 2.0747 0.1377 7.8502 1.5132 2.4977 11.1840 0.6675 6.8516 0.0142 1.8681 10.2927 0.0007 1.5121 0.2094 2.2883 5.2372 12.6587 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