Gaussian 09 GINC-KIMIK2027 CBGUSER 000271815 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:9,11,13,12,8,10,4,6,3,7,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:25OOC3C3C3C3C3C3CC3CC3CHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s2s5;s3;s4;s7;s6;s8s10;s2;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26727.inp" -scrdir="/scratch/" chk=000271815.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 000271815 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 1 1 2 2 3 3 3 4 4 5 6 7 8 8 9 9 9 10 10 11 11 11 12 13 13 13 5 6 7 13 4 5 8 6 9 7 11 10 12 14 15 16 17 12 18 19 20 21 22 23 24 25 1.3998 1.4165 1.3742 1.4493 1.4527 1.418 1.4059 1.374 1.4767 1.4117 1.4686 1.3937 1.3874 1.0852 1.0979 1.1008 1.1008 1.4144 1.0847 1.1016 1.1016 1.1038 1.0902 1.0936 1.0981 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 4 4 5 3 3 6 1 1 3 1 1 4 2 2 5 3 3 12 4 4 4 15 15 16 7 7 12 6 6 6 19 19 20 8 8 10 2 2 2 23 23 24 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 6 13 5 8 8 6 9 9 3 7 7 4 11 11 5 10 10 12 14 14 15 16 17 16 17 17 12 18 18 19 20 21 20 21 21 10 22 22 23 24 25 24 25 25 104.8495 117.0844 105.8322 134.6792 119.4886 106.5803 125.382 128.0378 110.7882 127.1182 122.0936 111.9498 112.8515 135.1987 115.3452 127.13 117.5249 118.2366 120.0721 121.6913 112.36 111.0156 111.0161 107.4855 107.4851 107.2432 120.3242 120.9129 118.7629 111.4607 111.4592 111.4449 107.7314 107.2583 107.2599 122.3321 119.6749 117.9929 110.3899 101.4941 110.3734 111.0437 112.0241 111.0468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 13 13 7 7 7 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 3 6 6 6 1 1 3 3 1 1 1 4 4 4 2 2 5 5 3 3 14 14 7 7 18 18 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 5 5 6 6 7 7 13 13 13 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 9 9 7 7 7 7 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 3 7 4 11 5 10 23 24 25 6 9 6 9 1 7 1 7 12 14 12 14 1 11 1 11 15 16 17 15 16 17 2 10 2 10 19 20 21 19 20 21 12 18 12 18 10 22 10 22 8 22 8 22 -0.0001 -179.9992 0.0003 179.9924 179.9215 -0.09 -62.0976 -179.9053 62.2905 0.0003 179.9909 179.9917 -0.0177 -0.0001 179.999 -179.9931 0.006 -179.9941 0.0069 -0.0036 179.9973 -0.0004 -179.9901 -179.9907 0.0197 -179.9704 -59.5676 59.6269 0.0181 120.4209 -120.3846 -0.0154 179.995 179.9857 -0.004 119.818 -119.7744 0.0223 -60.1924 60.2152 -179.9881 -179.9886 0.0076 -0.0003 179.9959 -0.0006 179.9988 179.9984 -0.0022 0.0027 -179.9967 -179.9936 0.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 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= 5253 NPrTT= 26874 LenC2= 4931 LenP2D= 17066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.82D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01039 0.01074 0.01182 0.01484 0.01605 0.01742 0.01750 0.01876 0.01994 0.02015 0.02033 0.02050 0.02062 0.02087 0.02114 0.02158 0.07302 0.07367 0.07374 0.07587 0.09900 0.10616 0.13525 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16164 0.17016 0.21637 0.22750 0.23663 0.24932 0.24973 0.25000 0.25000 0.25693 0.30741 0.33100 0.33340 0.33511 0.33562 0.33598 0.33879 0.33905 0.34149 0.34401 0.34572 0.34820 0.35360 0.35513 0.35626 0.36685 0.37584 0.39386 0.40830 0.41785 0.42880 0.43463 0.44541 0.45764 0.47309 0.48650 0.52849 RFO step: Lambda=-1.13531534D-06. 1 2 0.00101690 0.00000049 0.00000035 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 2.65625 2.70244 2.64301 2.76910 2.75970 2.68391 2.68432 2.61658 2.84428 2.66754 2.82877 2.67760 2.65947 2.06843 2.08554 2.09176 2.09176 2.69284 2.06743 2.08945 2.08946 2.08287 2.07079 2.09298 2.07805 2.09299 1.84393 2.04209 1.85604 2.34035 2.08679 1.86324 2.20070 2.21924 1.92453 2.20596 2.15269 1.93703 2.01041 2.33574 2.05009 2.20032 2.03277 2.05552 2.11571 2.11195 1.94800 1.94206 1.94212 1.87950 1.87947 1.86914 2.10916 2.09758 2.07644 1.94930 1.94931 1.91302 1.87790 1.88601 1.88602 2.12943 2.08912 2.06464 1.94209 1.83128 1.94210 1.91682 1.91330 1.91679 -0.00003 -3.14152 0.00002 3.14159 3.14093 -0.00074 -1.06890 -3.14086 1.07039 -0.00001 3.14154 3.14153 -0.00011 0.00002 3.14152 -3.14152 -0.00003 -3.14151 -0.00001 0.00002 3.14152 -0.00001 -3.14157 -3.14155 0.00007 -3.14107 -1.04097 1.04202 0.00047 2.10057 -2.09963 -0.00013 3.14152 3.14157 0.00004 2.08976 -2.08947 0.00015 -1.05187 1.05209 -3.14147 -3.14157 -0.00004 -0.00005 3.14148 -0.00002 3.14155 -3.14153 0.00004 0.00004 -3.14153 -3.14149 0.00013 0.00027 -0.00011 0.00006 -0.00004 0.00002 0.00013 -0.00010 0.00002 0.00014 -0.00005 0.00017 -0.00006 0.00015 -0.00004 -0.00009 -0.00006 -0.00006 -0.00015 0.00000 -0.00004 -0.00004 -0.00009 0.00000 -0.00007 0.00001 -0.00007 0.00003 -0.00014 0.00005 0.00010 -0.00015 -0.00001 0.00019 -0.00019 -0.00013 0.00011 0.00002 0.00006 -0.00001 -0.00006 0.00007 -0.00019 0.00012 0.00007 0.00002 -0.00009 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00012 0.00002 0.00010 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00002 0.00006 -0.00007 0.00001 0.00005 0.00014 0.00005 -0.00007 -0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00011 -0.00003 0.00024 -0.00009 -0.00004 -0.00007 -0.00016 -0.00005 -0.00002 -0.00014 0.00002 0.00006 0.00003 -0.00006 -0.00003 -0.00005 -0.00005 -0.00018 -0.00006 -0.00006 -0.00006 0.00000 -0.00003 -0.00003 0.00000 -0.00003 0.00005 0.00022 0.00005 0.00002 -0.00006 0.00004 0.00016 -0.00020 -0.00008 -0.00004 0.00013 -0.00005 0.00007 -0.00003 -0.00005 0.00012 -0.00007 -0.00001 0.00008 -0.00006 -0.00013 -0.00010 -0.00010 0.00012 0.00012 0.00012 -0.00004 0.00003 0.00000 -0.00016 -0.00016 -0.00002 0.00014 0.00011 0.00011 0.00006 -0.00005 -0.00001 0.00002 0.00000 0.00002 0.00003 -0.00009 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00002 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 0.00069 -0.00028 0.00018 -0.00020 -0.00003 0.00038 -0.00024 0.00003 0.00047 -0.00020 0.00052 -0.00008 0.00038 -0.00013 -0.00026 -0.00020 -0.00020 -0.00040 0.00002 -0.00013 -0.00013 -0.00027 0.00001 -0.00016 0.00003 -0.00016 0.00004 -0.00084 0.00021 0.00037 -0.00058 -0.00010 0.00092 -0.00082 -0.00039 0.00030 0.00009 0.00024 0.00001 -0.00025 0.00035 -0.00088 0.00052 0.00030 0.00028 -0.00058 -0.00024 0.00012 0.00012 0.00001 0.00002 -0.00004 -0.00060 -0.00002 0.00062 -0.00007 -0.00006 0.00008 0.00026 -0.00011 -0.00011 0.00027 -0.00042 0.00015 0.00032 0.00079 0.00033 -0.00040 -0.00061 -0.00040 0.00000 -0.00002 0.00001 0.00004 0.00022 0.00023 0.00003 -0.00013 -0.00029 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 -0.00001 -0.00004 0.00003 -0.00003 0.00008 0.00002 -0.00004 0.00008 0.00002 0.00001 0.00001 0.00000 -0.00022 0.00003 -0.00009 -0.00019 0.00006 -0.00006 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00080 -0.00031 0.00043 -0.00029 -0.00007 0.00031 -0.00040 -0.00002 0.00045 -0.00034 0.00055 -0.00002 0.00041 -0.00019 -0.00029 -0.00025 -0.00025 -0.00058 -0.00004 -0.00019 -0.00019 -0.00028 -0.00002 -0.00019 0.00002 -0.00019 0.00008 -0.00063 0.00026 0.00039 -0.00065 -0.00007 0.00109 -0.00102 -0.00047 0.00026 0.00021 0.00020 0.00008 -0.00028 0.00031 -0.00076 0.00045 0.00029 0.00036 -0.00065 -0.00037 0.00002 0.00002 0.00013 0.00014 0.00008 -0.00064 0.00001 0.00063 -0.00023 -0.00022 0.00006 0.00040 0.00000 0.00000 0.00033 -0.00047 0.00014 0.00034 0.00079 0.00035 -0.00037 -0.00070 -0.00037 0.00000 -0.00002 0.00001 0.00004 0.00023 0.00025 0.00005 -0.00015 -0.00036 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00005 -0.00001 -0.00005 0.00003 -0.00004 0.00009 0.00002 -0.00004 0.00009 0.00003 0.00001 0.00001 0.00000 -0.00020 0.00000 -0.00010 -0.00017 0.00004 -0.00006 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 2.65705 2.70213 2.64344 2.76882 2.75963 2.68422 2.68392 2.61655 2.84473 2.66720 2.82932 2.67758 2.65988 2.06824 2.08524 2.09151 2.09151 2.69225 2.06739 2.08926 2.08927 2.08259 2.07077 2.09280 2.07807 2.09280 1.84401 2.04146 1.85630 2.34074 2.08615 1.86318 2.20179 2.21822 1.92406 2.20622 2.15290 1.93723 2.01049 2.33546 2.05040 2.19957 2.03322 2.05581 2.11607 2.11130 1.94763 1.94209 1.94214 1.87964 1.87961 1.86921 2.10852 2.09759 2.07707 1.94907 1.94909 1.91308 1.87830 1.88601 1.88602 2.12976 2.08864 2.06478 1.94243 1.83208 1.94245 1.91645 1.91260 1.91642 -0.00003 -3.14154 0.00004 -3.14156 3.14116 -0.00049 -1.06885 -3.14101 1.07003 0.00000 3.14155 3.14155 -0.00009 0.00002 3.14153 -3.14154 -0.00003 -3.14153 -0.00003 0.00001 3.14152 -0.00002 3.14157 -3.14157 0.00002 -3.14104 -1.04100 1.04211 0.00049 2.10053 -2.09954 -0.00011 3.14154 3.14158 0.00004 2.08955 -2.08947 0.00005 -1.05204 1.05212 -3.14154 -3.14158 -0.00003 -0.00005 3.14150 -0.00002 3.14154 -3.14152 0.00004 0.00004 -3.14152 -3.14151 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000068 0.003356 0.001017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.181516e-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 1 1 2 2 3 3 3 4 4 5 6 7 8 8 9 9 9 10 10 11 11 11 12 13 13 13 5 6 7 13 4 5 8 6 9 7 11 10 12 14 15 16 17 12 18 19 20 21 22 23 24 25 1.4056 1.4301 1.3986 1.4653 1.4604 1.4203 1.4205 1.3846 1.5051 1.4116 1.4969 1.4169 1.4073 1.0946 1.1036 1.1069 1.1069 1.425 1.094 1.1057 1.1057 1.1022 1.0958 1.1076 1.0997 1.1076 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 5 7 4 4 5 3 3 6 1 1 3 1 1 4 2 2 5 3 3 12 4 4 4 15 15 16 7 7 12 6 6 6 19 19 20 8 8 10 2 2 2 23 23 24 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 6 13 5 8 8 6 9 9 3 7 7 4 11 11 5 10 10 12 14 14 15 16 17 16 17 17 12 18 18 19 20 21 20 21 21 10 22 22 23 24 25 24 25 25 105.6494 117.0029 106.3431 134.0924 119.5645 106.756 126.0911 127.1529 110.2676 126.3923 123.3401 110.9839 115.1881 133.828 117.4616 126.0692 116.4692 117.7728 121.2213 121.0059 111.6124 111.2719 111.2751 107.6875 107.6857 107.0936 120.8461 120.1826 118.9713 111.6865 111.6872 109.6082 107.5957 108.0605 108.061 122.0072 119.6977 118.2951 111.2736 104.9248 111.2744 109.8256 109.6242 109.824 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 6 5 5 13 13 7 7 7 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 3 6 6 6 1 1 3 3 1 1 1 4 4 4 2 2 5 5 3 3 14 14 7 7 18 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 5 5 6 6 7 7 13 13 13 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 9 9 7 7 7 7 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 3 7 4 11 5 10 23 24 25 6 9 6 9 1 7 1 7 12 14 12 14 1 11 1 11 15 16 17 15 16 17 2 10 2 10 19 20 21 19 20 21 12 18 12 18 10 22 10 22 8 22 8 -0.0016 -179.9958 0.0013 -180.0002 179.9619 -0.0421 -61.2435 -179.958 61.329 -0.0005 179.9967 179.9963 -0.0065 0.0013 179.9957 -179.996 -0.0016 -179.9955 -0.0004 0.0009 179.996 -0.0005 180.0014 -179.9977 0.0042 -179.9698 -59.6429 59.7033 0.0269 120.3538 -120.3 -0.0076 179.996 179.9989 0.0025 119.7341 -119.7179 0.0087 -60.2678 60.2802 -179.9932 -179.9989 -0.0025 -0.0029 179.9935 -0.0013 179.9973 -179.9964 0.0022 0.0024 -179.9962 -179.994 -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 0 164.11649999999997 AuxInfo=1/0/N:9,11,13,12,8,10,4,6,3,7,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:25OOC3C3C3C3C3C3CC3CC3CHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s2s5;s3;s4;s7;s6;s8s10;s2;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.847427 0.000000 2.319334 3.681030 0.000000 2.312861 4.620793 1.452657 0.000000 1.399833 2.354132 1.418017 2.290185 0.000000 1.416488 4.207967 2.266545 1.374004 2.232108 0.000000 2.517405 1.374168 2.476017 3.647203 1.411666 3.614006 0.000000 3.634454 4.228978 1.405891 2.637943 2.439259 3.659754 2.860226 0.000000 3.748381 6.072181 2.602928 1.476744 3.722449 2.563042 5.018288 3.302589 0.000000 3.734335 2.478444 2.809336 4.226773 2.398645 4.585920 1.393665 2.454464 5.382675 0.000000 2.403908 5.209526 3.728640 2.628316 3.581353 1.468561 4.882909 5.110224 3.328442 5.976143 0.000000 4.148844 3.740791 2.397300 3.820371 2.760334 4.586879 2.435836 1.387397 4.665281 1.414395 6.052967 0.000000 4.296679 1.449344 4.882911 5.970700 3.680520 5.648521 2.408846 5.132969 7.389499 2.880894 6.652954 4.293775 0.000000 4.483407 5.313708 2.164106 2.972592 3.425558 4.219618 3.945473 1.085247 3.126539 3.442946 5.591317 2.164397 6.198662 0.000000 4.114962 6.713190 3.510239 2.149340 4.422197 2.741854 5.795341 4.366117 1.097877 6.319558 2.986844 5.707285 8.094902 4.223571 0.000000 4.346051 6.464997 2.929853 2.135029 4.148973 3.277390 5.338781 3.329171 1.100757 5.537272 4.078263 4.680771 7.716935 2.959494 1.772913 0.000000 4.346061 6.465363 2.930234 2.135040 4.149233 3.277214 5.339150 3.329722 1.100763 5.537768 4.077766 4.681331 7.716953 2.960099 1.772914 1.772482 0.000000 4.658795 2.785268 3.893141 5.310543 3.397084 5.617796 2.161476 3.417774 6.457529 1.084663 6.973490 2.157179 2.604433 4.315130 7.403095 6.578367 6.578909 0.000000 3.154379 5.916138 4.223311 3.017319 4.232776 2.133964 5.545727 5.542745 3.411620 6.577868 1.101554 6.560293 7.348670 5.915783 2.885744 3.941298 4.322270 7.587567 0.000000 3.154082 5.915783 4.223206 3.017407 4.232501 2.133943 5.545363 5.542600 3.412059 6.577521 1.101551 6.560030 7.347838 5.915727 2.886709 4.323228 3.940927 7.587196 1.779309 0.000000 2.438091 4.955057 4.322290 3.476771 3.809306 2.135486 4.928298 5.728078 4.373930 6.172314 1.103789 6.489062 6.349349 6.350695 4.089867 5.098548 5.098223 7.084628 1.775733 1.775749 0.000000 5.238770 4.623350 3.390780 4.756933 3.850151 5.628414 3.406651 2.147301 5.414987 2.153226 7.096969 1.090155 4.932456 2.497348 6.495009 5.312039 5.312632 2.448027 7.571102 7.570831 7.568027 0.000000 4.784029 2.097847 5.102062 6.270338 4.032709 6.071524 2.721376 5.181941 7.637398 2.870566 7.141974 4.225119 1.093585 6.205747 8.397039 8.016391 7.813399 2.410410 7.924592 7.717500 6.903680 4.736320 0.000000 4.651027 1.985113 5.656463 6.590940 4.338027 6.060196 3.248000 6.076796 8.050485 3.934706 6.872140 5.337680 1.098091 7.156614 8.656042 8.436049 8.435794 3.701523 7.574669 7.573556 6.397139 6.018962 1.806693 0.000000 4.785215 2.097652 5.103799 6.272078 4.034123 6.072993 2.722504 5.183807 7.639242 2.871904 7.143332 4.226814 1.093597 6.207706 8.398734 7.815288 8.018370 2.411159 7.719794 7.925241 6.904674 4.737958 1.813513 1.806737 0.000000 1.3722818 0.6145093 0.4279190 -9.94247 -9.90148 -9.90095 -9.89619 -9.89568 -9.89538 -9.89140 -9.89105 -1.00577 -0.97708 -0.77648 -0.74055 -0.69587 -0.68391 -0.65046 -0.63312 -0.61086 -0.54931 -0.52778 -0.50532 -0.46484 -0.44817 -0.42741 -0.42042 -0.41412 -0.40498 -0.39150 -0.36620 -0.36465 -0.35937 -0.35863 -0.35325 -0.34029 -0.32564 -0.31821 -0.31242 -0.29142 -0.27938 -0.27712 -0.22663 -0.19083 -0.17662 -0.03098 -0.01481 0.03087 0.04474 0.07946 0.08618 0.09692 0.11043 0.11728 0.12875 0.13556 0.14330 0.15406 0.15953 0.16642 0.17388 0.17550 0.18003 0.18231 0.19656 0.20419 0.21807 0.22947 0.23652 0.24191 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13240 0.85922 0.95887 0.89641 1.00711 1.16925 1.24288 0.19230 0.33020 0.45620 1.13229 0.85937 0.94508 0.89061 1.01329 1.12251 1.31311 0.16705 0.32800 0.47342 1.17429 0.81386 0.75293 0.42354 0.90644 0.92819 0.80454 -0.10302 -0.13705 0.23425 1.17424 0.81396 0.74270 0.37263 0.90242 0.90260 0.83643 -0.09385 -0.04106 0.23064 1.17427 0.81380 0.75996 0.34861 0.91227 0.79730 0.87691 -0.02724 0.09456 0.21003 1.17443 0.81389 0.76952 0.33841 0.74293 0.93869 0.84986 -0.04787 -0.03121 0.22214 1.17436 0.81391 0.77366 0.28420 0.89779 0.84040 0.83554 -0.05315 -0.01087 0.20505 1.17429 0.81406 0.74518 0.54131 0.92695 0.92637 0.79703 0.12405 0.14447 0.25842 1.17414 0.81431 0.72246 0.71250 0.90284 0.92142 0.93151 0.18981 0.22663 0.22335 1.17426 0.81413 0.74343 0.52229 0.93837 0.89876 0.82413 0.15401 0.01696 0.29571 1.17412 0.81434 0.72388 0.70577 0.92329 0.90886 0.93331 0.21478 0.20755 0.20928 1.17437 0.81410 0.75242 0.51871 0.92323 0.92855 0.77039 -0.02322 0.11182 0.24754 1.17432 0.81427 0.75168 0.67987 0.69249 0.98563 0.97371 0.05389 0.22819 0.18220 0.51998 0.23737 0.51316 0.25431 0.51032 0.25275 0.51032 0.25275 0.51910 0.23721 0.50835 0.25340 0.50835 0.25339 0.50468 0.23327 0.51920 0.26106 0.51693 0.25978 0.51403 0.24067 0.51693 0.25977 0.1696 0.7076 -0.0084 0.7277 -55.2757 -73.9830 -79.5999 0.0217 -0.1622 -0.0329 14.3438 -4.3635 -9.9804 0.0217 -0.1622 -0.0329 38.3024 5.2383 0.2395 -2.0725 -18.4434 -0.1275 -0.8818 -6.0781 -0.0796 0.0998 -2042.5724 -994.2919 -102.6835 -24.8349 5.4797 13.0298 2.3976 7.1662 3.4308 -503.0942 -402.0701 -205.3535 0.8187 1.7537 -3.4347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:9,11,13,12,8,10,4,6,3,7,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:25OOC3C3C3C3C3C3CC3CC3CHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s2s5;s3;s4;s7;s6;s8s10;s2;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.892628 0.000000 2.318628 3.733969 0.000000 2.319590 4.682653 1.460368 0.000000 1.405625 2.402014 1.420265 2.305882 0.000000 1.430070 4.272568 2.283812 1.384633 2.259503 0.000000 2.514532 1.398622 2.492696 3.668283 1.411602 3.637048 0.000000 3.650412 4.292866 1.420480 2.652787 2.454742 3.689823 2.897508 0.000000 3.781244 6.164397 2.643424 1.505128 3.767761 2.588421 5.072750 3.341147 0.000000 3.746635 2.509455 2.824924 4.250873 2.404845 4.620267 1.416924 2.477303 5.438135 0.000000 2.471437 5.320477 3.770982 2.651157 3.649423 1.496921 4.947476 5.161808 3.332410 6.049459 0.000000 4.170910 3.790510 2.421024 3.850416 2.777030 4.629568 2.471597 1.407330 4.723202 1.424988 6.125691 0.000000 4.356950 1.465346 4.934310 6.036138 3.730255 5.725205 2.442221 5.187279 7.484190 2.902602 6.782847 4.326974 0.000000 4.515776 5.387299 2.197202 3.006111 3.455943 4.266180 3.992039 1.094567 3.177267 3.470035 5.650897 2.183042 6.258201 0.000000 4.133821 6.790110 3.542642 2.169568 4.456528 2.748956 5.835640 4.404682 1.103618 6.367565 2.955879 5.763233 8.178680 4.280681 0.000000 4.386563 6.567668 2.980327 2.167838 4.202915 3.310010 5.405919 3.377024 1.106909 5.604066 4.088291 4.748724 7.820310 3.016839 1.784805 0.000000 4.386497 6.567891 2.980748 2.167878 4.203156 3.309769 5.406246 3.377725 1.106911 5.604585 4.087752 4.749388 7.820400 3.017654 1.784786 1.780670 0.000000 4.675084 2.796527 3.918455 5.343586 3.408976 5.658123 2.182500 3.452423 6.523564 1.094037 7.054035 2.176641 2.597535 4.352770 7.460985 6.656820 6.657380 0.000000 3.220250 6.027734 4.262819 3.039732 4.298332 2.164844 5.609319 5.588110 3.407112 6.647826 1.105688 6.627816 7.478763 5.968065 2.848569 3.938427 4.322422 7.665523 0.000000 3.220159 6.027599 4.262835 3.039809 4.298280 2.164856 5.609211 5.588115 3.407310 6.647736 1.105692 6.627766 7.478393 5.968086 2.849160 4.323126 3.937833 7.665432 1.784448 0.000000 2.488615 5.053162 4.348334 3.483464 3.861691 2.136122 4.978294 5.768783 4.373004 6.234619 1.102208 6.550387 6.474567 6.400076 4.056885 5.104862 5.104408 7.153991 1.786911 1.786921 0.000000 5.266490 4.673765 3.420765 4.792594 3.872491 5.676579 3.448516 2.170126 5.477133 2.170660 7.173114 1.095815 4.961697 2.514100 6.558221 5.384091 5.384822 2.474350 7.641304 7.641245 7.633778 0.000000 4.855376 2.133450 5.155727 6.340748 4.088250 6.158440 2.764362 5.231134 7.735416 2.886806 7.283530 4.247912 1.107558 6.256862 8.487562 8.120439 7.919609 2.391152 8.063682 7.860452 7.042903 4.749828 0.000000 4.789674 2.046096 5.761043 6.722107 4.448096 6.212103 3.318377 6.168806 8.208767 3.974100 7.087948 5.392891 1.099657 7.254097 8.808449 8.598191 8.598097 3.691729 7.792093 7.791581 6.615003 6.058119 1.806121 0.000000 4.856106 2.133462 5.156700 6.341758 4.089047 6.159328 2.764983 5.232129 7.736496 2.887460 7.284368 4.248773 1.107561 6.257927 8.488521 7.920629 8.121717 2.391382 7.861720 8.064199 7.043562 4.750637 1.810342 1.806106 0.000000 1.3598709 0.5965906 0.4179997 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= 152 152 152 152 152 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= 5253 NPrTT= 26874 LenC2= 4916 LenP2D= 16980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.27D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.816914719075 -575.864722649178 -0.047807930103 -575.977362559235 -0.112639910056 -575.633548757027 0.343813802208 -576.012009369326 -0.378460612299 -576.045174944692 -0.033165575365 -576.045532410998 -0.000357466307 -576.045547468782 -0.000015057783 -576.045551913869 -0.000004445087 -576.045587897349 -0.000035983480 -576.045588064030 -0.000000166681 -576.045588065226 -0.000000001196 -576.045588199410 -0.000000134185 -576.045588208617 -0.000000009207 -576.045588209007 -0.000000000389 -576.045588209042 -0.000000000036 -576.045588209055 -0.000000000013 -576.045588209 17 5.737874430128e+02 -2.882742464658e+03 9.631248975410e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.67260499e-02 2.78392406e-01 -3.30022874e-03 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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009045174 0.003045976 -0.000078213 -0.000401921 -0.009642777 0.000043335 -0.000436616 -0.013573729 0.000084689 0.008077197 -0.001173873 -0.000031790 0.005752349 0.009343605 -0.000088387 0.004505956 -0.004551807 -0.000000219 -0.018117591 -0.010370303 0.000200759 -0.010786075 0.005308501 0.000042154 -0.010872173 0.006010211 0.000020820 0.005410718 0.008162316 -0.000096094 -0.014979030 -0.011307420 0.000173090 0.010339296 0.007812370 -0.000121162 -0.004988411 -0.013588909 0.000151642 -0.002221621 0.006497482 -0.000032419 -0.003114576 -0.002071314 0.000034160 -0.000846315 0.003153088 0.002746451 -0.000889572 0.003113945 -0.002775861 0.006418389 -0.000083009 -0.000038024 -0.003219152 -0.000340701 0.001722862 -0.003241256 -0.000363413 -0.001680506 0.001747624 0.002664263 -0.000029644 0.001595734 0.003684235 -0.000035468 0.006366185 0.003890290 -0.005344851 0.008385945 0.000435143 -0.000057590 0.006469742 0.003945828 0.005190265 0.018117591 0.005874391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -576.050690731584 -576.050705467649 -0.000014736065 -576.050700583373 0.000004884276 -576.050706843653 -0.000006260280 -576.050706998899 -0.000000155246 -576.050707007266 -0.000000008367 -576.050707009097 -0.000000001831 -576.050707009170 -0.000000000074 -576.050707009187 -0.000000000017 -576.050707009191 -0.000000000003 -576.050707009 10 5.732440144007e+02 -2.866762513593e+03 9.554688012222e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 -18.810904 -18.790497 -9.964386 -9.953458 -9.948550 -9.947219 -9.906483 -9.905662 -9.900929 -9.900560 -9.900514 -9.896745 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0.961791 0.978890 1.026687 1.040008 1.047699 1.056755 1.060571 1.081883 1.093061 1.104698 1.128196 1.140190 1.170184 1.188663 1.211555 1.235983 1.276798 1.309730 1.351565 1.443379 1.773360 1.791623 22.285932 22.487359 22.516826 22.557052 22.584021 22.623376 22.638353 22.653641 22.710166 22.757548 22.805311 41.545186 41.561719 29.115843 29.116456 15.955855 15.956132 15.958272 15.952157 15.952812 15.953930 15.956028 15.955291 15.955778 15.955187 15.956362 2.463883 2.557792 1.616570 1.662811 1.570959 1.684636 1.553663 1.644214 1.561029 1.683035 1.606132 1.539699 1.671442 1.436171 1.411608 1.170947 1.292429 1.125624 1.376821 0.961915 1.391610 1.338200 1.176487 1.207969 1.356082 1.612734 1.693870 1.483947 1.864093 2.164690 1.410964 1.538402 1.462788 1.588688 1.674020 1.605729 1.680463 1.972096 1.472857 1.412476 1.228538 1.521535 1.312093 1.827301 1.009975 0.948314 1.204784 1.263409 1.907615 1.680225 1.227567 1.193952 1.101708 1.113662 1.825036 1.160600 1.648064 1.113061 1.189823 1.335181 1.297115 1.977020 1.285695 1.904582 1.320736 1.377065 1.915019 1.322026 1.940159 1.914935 1.308916 1.598155 1.455163 2.206526 2.077151 2.271848 1.412786 1.783057 2.092747 1.531555 2.197131 2.448630 1.834167 2.190920 1.497364 1.514764 2.351635 2.142352 1.537625 2.208973 3.086438 1.891414 2.853324 2.025895 2.922571 2.746958 2.688347 2.487350 2.443097 2.757864 2.514988 2.646661 2.808922 2.958666 3.112232 2.822071 2.914901 2.912628 2.798473 2.529339 2.505953 2.630140 2.660456 2.871388 2.548532 2.731211 2.801031 2.861300 2.883035 2.753574 3.043740 2.868876 2.632678 2.591053 2.998412 2.888217 5.442277 5.398554 57.409731 57.410042 57.391158 57.407653 57.415537 57.397090 57.386780 57.394787 57.400655 57.392462 57.383932 105.842447 105.841135 5.732440144007D+02 PT528.900S 2018-03-15T10:59:01.000+01:00 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 O O C C C C C C C C C C C H H H H H H H H H H H H -0.244843 -0.244742 0.202024 0.159293 0.039544 0.229191 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0.00406 0.00054 0.00022 0.00002 -0.00004 -0.00052 0.00006 0.00000 0.00006 -0.00134 -0.00274 0.00006 -0.00179 -0.00012 0.00054 0.00012 0.00850 0.00631 -0.00674 0.02068 -0.02099 -0.04477 -0.00667 -0.02156 0.09515 -0.02088 -0.06454 0.01486 -0.01040 -0.01601 0.03765 -0.04650 -0.01633 0.01042 0.01107 -0.04225 0.08117 -0.01741 -0.09954 -0.09353 -0.07196 0.06626 -0.08547 0.06945 -0.08132 0.07268 -0.11049 0.03262 0.24735 -1.17966 -0.02863 -0.22285 0.14279 -0.01210 -0.18670 -0.53237 -0.12859 -0.41123 0.21747 0.16961 1.61654 -0.07344 0.02748 -0.69293 0.06010 -0.08656 -0.48005 0.12010 0.22997 0.06235 0.03485 -0.01850 0.02140 -0.07489 0.18592 -0.06603 -0.34470 -0.20591 -0.04277 0.09495 0.08962 0.00480 0.06446 -0.02694 -0.08505 0.08705 0.02844 0.11750 -0.15525 0.06174 -0.12125 -0.24037 -0.00907 -0.01712 0.13973 0.10437 -0.26235 0.05600 -0.11456 0.18263 0.11337 0.09910 0.14416 0.20717 -0.09346 0.29537 0.48937 -0.53647 -0.38369 0.37852 0.57702 -1.29734 -0.06142 -0.03843 0.25839 -0.27358 -0.26458 0.21179 -0.72784 1.71285 0.75877 0.30337 -0.44789 0.00907 0.44009 -0.29479 -0.28791 -0.14138 0.17504 -0.32048 0.12858 -0.17863 -0.08364 -0.06776 -0.20733 -0.09764 0.36523 -0.00572 0.02296 -0.17617 -0.02964 -0.03262 0.01871 -0.00008 0.01114 -0.02094 0.00296 -0.00864 -0.01478 0.04454 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13241 0.85923 0.95812 0.90017 1.00064 1.16816 1.24372 0.19826 0.33506 0.45846 1.13233 0.85935 0.94676 0.90035 0.99948 1.11470 1.31392 0.17331 0.33485 0.47635 1.17431 0.81388 0.75211 0.44063 0.90168 0.92238 0.80385 -0.11075 -0.13059 0.23442 1.17428 0.81398 0.74137 0.40700 0.89294 0.89606 0.83040 -0.09598 -0.04772 0.23418 1.17429 0.81381 0.76083 0.35363 0.90689 0.79642 0.87651 -0.04545 0.08664 0.21137 1.17448 0.81393 0.76748 0.36595 0.73658 0.92737 0.84408 -0.04297 -0.02935 0.22555 1.17439 0.81394 0.77019 0.31968 0.89057 0.82873 0.83295 -0.06062 -0.00701 0.20817 1.17433 0.81409 0.74474 0.55784 0.91708 0.91943 0.79047 0.11998 0.13820 0.26194 1.17418 0.81433 0.72123 0.72512 0.89166 0.91543 0.92776 0.19028 0.22659 0.22510 1.17431 0.81415 0.74363 0.53633 0.93211 0.88896 0.81590 0.14894 0.01491 0.29838 1.17415 0.81436 0.72332 0.71498 0.91233 0.90467 0.93134 0.20848 0.20716 0.21008 1.17440 0.81413 0.75226 0.53105 0.91473 0.92314 0.76663 -0.01800 0.11266 0.25208 1.17435 0.81431 0.74854 0.68627 0.68849 0.98073 0.96508 0.05649 0.23232 0.18653 0.51554 0.24695 0.51104 0.25761 0.50793 0.25680 0.50793 0.25679 0.51538 0.24666 0.50659 0.25516 0.50659 0.25516 0.50540 0.23623 0.51632 0.26618 0.51157 0.26740 0.51304 0.24119 0.51157 0.26741 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 O O C C C C C C C C C C C H H H H H H H H H H H H -0.254236 -0.251404 0.198088 0.153466 0.065071 0.216896 0.229002 -0.438106 -0.811657 -0.367620 -0.800868 -0.223083 -0.533097 0.237512 0.231345 0.235264 0.235274 0.237967 0.238249 0.238252 0.258365 0.217503 0.221024 0.245774 0.221018 0.00000 4.35396039e-02 3.28876355e-01 -3.02612696e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1107 0.8359 -0.0077 0.8432 -54.1153 -74.1111 -80.0634 0.1712 -0.1714 -0.0384 15.3146 -4.6811 -10.6334 0.1712 -0.1714 -0.0384 40.6808 8.4369 0.2569 -2.6749 -19.8307 -0.1334 -1.3984 -5.6041 -0.0792 0.1078 -2071.5760 -1002.4726 -103.8433 -30.4763 5.4654 15.3392 2.3639 7.4326 3.4314 -511.1630 -415.9088 -207.7472 0.8108 1.8070 -2.6450 0 -576.050707 3.149E-9 1.136E-4 11.3860133,-3.4803044,-7.9057089,0.1273003,-0.1273995,-0.0285847 C01 [X(C11H12O2)] 0.0435396 0.3288764 -0.0030261 @ -0.000339827 -0.000147544 0.000004288 0.000107873 -0.000039473 -0.000008911 -0.000202375 0.000124984 0.000000622 0.000170441 0.000078206 -0.000001533 0.000466944 0.000086126 -0.000002914 0.000209001 0.000076673 -0.000002761 -0.000250357 0.000199513 0.000004640 -0.000165661 -0.000147059 0.000002347 -0.000237017 0.000001072 0.000000875 0.000126516 0.000100267 -0.000002600 -0.000138754 -0.000147648 0.000002285 0.000182643 -0.000185239 -0.000000192 -0.000201243 0.000061308 0.000006131 0.000068252 -0.000007163 -0.000000960 0.000075121 0.000038636 -0.000000080 -0.000011981 -0.000032275 -0.000057132 -0.000011365 -0.000031744 0.000057530 0.000004602 -0.000038128 -0.000001020 0.000038767 -0.000020851 -0.000018143 0.000037837 -0.000020268 0.000020322 -0.000060452 0.000068091 -0.000000521 -0.000035706 0.000022137 -0.000000242 0.000033057 -0.000030371 0.000075884 0.000100808 0.000021393 -0.000000168 0.000032876 -0.000030642 -0.000077747 164.11649999999997 AuxInfo=1/0/N:9,11,13,12,8,10,4,6,3,7,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:25OOC3C3C3C3C3C3CC3CC3CHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s2s5;s3;s4;s7;s6;s8s10;s2;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000271815 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:9,11,13,12,8,10,4,6,3,7,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:25OOC3C3C3C3C3C3CC3CC3CHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s2s5;s3;s4;s7;s6;s8s10;s2;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27113.inp" -scrdir="/scratch/" chk=000271815-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 000271815 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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| 0.000431 0.000120 0.005067 0.001958 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.744165e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 761.9989794402 154 360 154 47 47 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 0 164.11649999999997 AuxInfo=1/0/N:9,11,13,12,8,10,4,6,3,7,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:25OOC3C3C3C3C3C3CC3CC3CHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s2s5;s3;s4;s7;s6;s8s10;s2;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.892628 0.000000 2.318628 3.733968 0.000000 2.319589 4.682652 1.460368 0.000000 1.405625 2.402013 1.420266 2.305882 0.000000 1.430070 4.272569 2.283812 1.384633 2.259503 0.000000 2.514533 1.398621 2.492697 3.668283 1.411602 3.637048 0.000000 3.650412 4.292866 1.420480 2.652787 2.454742 3.689823 2.897508 0.000000 3.781244 6.164397 2.643424 1.505129 3.767762 2.588421 5.072750 3.341146 0.000000 3.746635 2.509455 2.824924 4.250873 2.404845 4.620268 1.416924 2.477302 5.438135 0.000000 2.471436 5.320477 3.770982 2.651158 3.649423 1.496921 4.947477 5.161808 3.332410 6.049459 0.000000 4.170910 3.790511 2.421024 3.850416 2.777031 4.629569 2.471597 1.407330 4.723202 1.424988 6.125691 0.000000 4.356951 1.465346 4.934310 6.036138 3.730255 5.725206 2.442221 5.187279 7.484190 2.902603 6.782847 4.326975 0.000000 4.515776 5.387298 2.197202 3.006111 3.455943 4.266180 3.992039 1.094567 3.177266 3.470034 5.650897 2.183042 6.258201 0.000000 4.133820 6.790110 3.542641 2.169568 4.456528 2.748956 5.835641 4.404682 1.103618 6.367565 2.955880 5.763232 8.178680 4.280681 0.000000 4.386563 6.567668 2.980327 2.167838 4.202915 3.310010 5.405919 3.377025 1.106909 5.604066 4.088291 4.748724 7.820310 3.016839 1.784804 0.000000 4.386497 6.567891 2.980748 2.167878 4.203157 3.309768 5.406246 3.377725 1.106911 5.604585 4.087752 4.749388 7.820401 3.017654 1.784786 1.780670 0.000000 4.675085 2.796528 3.918455 5.343586 3.408976 5.658124 2.182500 3.452423 6.523564 1.094037 7.054035 2.176641 2.597536 4.352769 7.460984 6.656820 6.657380 0.000000 3.220250 6.027734 4.262820 3.039732 4.298332 2.164844 5.609320 5.588110 3.407113 6.647826 1.105688 6.627817 7.478764 5.968065 2.848569 3.938426 4.322422 7.665523 0.000000 3.220159 6.027599 4.262835 3.039809 4.298281 2.164856 5.609211 5.588115 3.407310 6.647736 1.105692 6.627767 7.478394 5.968086 2.849160 4.323126 3.937833 7.665432 1.784447 0.000000 2.488614 5.053162 4.348333 3.483463 3.861691 2.136122 4.978294 5.768782 4.373004 6.234619 1.102207 6.550387 6.474567 6.400075 4.056885 5.104861 5.104407 7.153991 1.786911 1.786920 0.000000 5.266490 4.673765 3.420766 4.792594 3.872491 5.676579 3.448516 2.170126 5.477133 2.170660 7.173114 1.095815 4.961697 2.514100 6.558220 5.384092 5.384822 2.474350 7.641304 7.641245 7.633778 0.000000 4.855376 2.133450 5.155727 6.340747 4.088249 6.158440 2.764361 5.231133 7.735416 2.886806 7.283529 4.247911 1.107557 6.256861 8.487561 8.120438 7.919608 2.391153 8.063681 7.860452 7.042902 4.749828 0.000000 4.789675 2.046096 5.761044 6.722107 4.448096 6.212104 3.318377 6.168806 8.208767 3.974101 7.087948 5.392892 1.099657 7.254096 8.808449 8.598191 8.598098 3.691729 7.792093 7.791581 6.615004 6.058119 1.806121 0.000000 4.856106 2.133461 5.156700 6.341757 4.089047 6.159328 2.764982 5.232129 7.736496 2.887460 7.284368 4.248773 1.107561 6.257926 8.488521 7.920629 8.121717 2.391382 7.861720 8.064199 7.043562 4.750636 1.810342 1.806106 0.000000 C11H12O2 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 0 164.11649999999997 AuxInfo=1/0/N:9,11,13,12,8,10,4,6,3,7,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:25OOC3C3C3C3C3C3CC3CC3CHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s2s5;s3;s4;s7;s6;s8s10;s2;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3598708 0.5965905 0.4179996 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= 5253 NPrTT= 26874 LenC2= 4916 LenP2D= 16980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.27D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.835967005776 -575.876969829293 -0.041002823517 -575.983409451207 -0.106439621914 -575.667505208822 0.315904242384 -576.020943944932 -0.353438736110 -576.050181551462 -0.029237606530 -576.050580123883 -0.000398572421 -576.050600146114 -0.000020022231 -576.050604225307 -0.000004079193 -576.050704336936 -0.000100111629 -576.050704451512 -0.000000114577 -576.050704513781 -0.000000062269 -576.050704632551 -0.000000118769 -576.050704643974 -0.000000011423 -576.050704644649 -0.000000000676 -576.050704644706 -0.000000000057 -576.050704644724 -0.000000000018 -576.050704645 17 5.732440486096e+02 -2.866762544794e+03 9.554688120992e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 11935 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= 6.45D-15 1.28D-09 XBig12= 3.35D+02 1.36D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 1.39D+02 2.12D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 9.59D-01 1.07D-01. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 2.46D-04 1.39D-03. 50 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 2.59D-08 2.37D-05. 8 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 2.28D-12 1.56D-07. 2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 8.47D-16 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 360 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.369 -5.543 142.197 0.004 0.002 65.329 293.878 -12.159 305.057 0.009 0.012 100.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT990S 2018-03-15T11:03:16.000+01:00 -18.81090 -18.79049 -9.96439 -9.95346 -9.94855 -9.94722 -9.90648 -9.90566 -9.90093 -9.90056 -9.90051 -9.89674 -9.89582 -0.99967 -0.96589 -0.77194 -0.73605 -0.69085 -0.67917 -0.64730 -0.63061 -0.61073 -0.54657 -0.52843 -0.50360 -0.46200 -0.44538 -0.42461 -0.41294 -0.41208 -0.40020 -0.39085 -0.36412 -0.36299 -0.35928 -0.35740 -0.35599 -0.34087 -0.32465 -0.31869 -0.30912 -0.29267 -0.27755 -0.27700 -0.22662 -0.19334 -0.17699 -0.03633 -0.01749 0.02557 0.03696 0.07655 0.08247 0.09318 0.10605 0.11689 0.12240 0.13333 0.13818 0.15035 0.15562 0.16197 0.16875 0.16960 0.17124 0.17902 0.19314 0.19648 0.21583 0.23238 0.23393 0.24289 0.24702 0.25140 0.26286 0.28103 0.28459 0.29289 0.29417 0.29908 0.30760 0.31879 0.33663 0.33672 0.35366 0.35470 0.36948 0.38077 0.39401 0.39592 0.39665 0.40958 0.41350 0.42818 0.44699 0.46349 0.47517 0.47744 0.49742 0.49993 0.52955 0.56510 0.57507 0.58582 0.61650 0.63121 0.66711 0.69655 0.73221 0.74152 0.74748 0.79814 0.82994 0.83400 0.85763 0.86856 0.88826 0.90911 0.94507 0.96179 0.97888 1.02669 1.04001 1.04770 1.05675 1.06057 1.08188 1.09306 1.10470 1.12820 1.14019 1.17019 1.18866 1.21154 1.23598 1.27680 1.30973 1.35157 1.44338 1.77336 1.79163 22.28593 22.48736 22.51683 22.55705 22.58402 22.62338 22.63835 22.65364 22.71017 22.75755 22.80531 41.54519 41.56172 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 O O C C C C C C C C C C C H H H H H H H H H H H H -0.254245 -0.251398 0.198049 0.153442 0.065121 0.216953 0.228977 -0.438097 -0.811650 -0.367625 -0.800869 -0.223080 -0.533089 0.237498 0.231344 0.235266 0.235276 0.237963 0.238244 0.238247 0.258363 0.217501 0.221022 0.245771 0.221015 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.254245 -0.251398 0.198049 0.153442 0.065121 0.216953 0.228977 -0.200599 -0.109763 -0.129662 -0.066015 -0.005579 0.154718 0.00000 -3.36234507e-02 3.30066599e-01 5.94974467e-04 1.73368835e+02 -5.54328076e+00 1.42197313e+02 3.53805403e-03 1.74116547e-03 6.53287885e+01 -83.8819 -6.6868 -2.7087 -0.0005 0.0001 0.0005 10.3399 72.5184 110.2436 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 -83.8355 72.4938 110.2431 125.0096 144.2350 152.7251 202.6286 227.6412 255.0898 277.0218 321.3279 325.3397 348.0898 452.2330 539.9834 546.7369 561.9537 570.4488 613.1521 635.5186 679.4935 726.0271 778.8105 779.8037 831.0651 851.4149 906.9326 943.3638 948.8438 1024.4813 1034.5129 1046.5139 1060.0238 1107.2265 1110.7348 1148.9704 1155.1406 1169.3413 1197.5734 1250.3261 1256.4534 1364.1287 1400.4753 1405.4943 1422.5171 1427.8038 1434.7607 1462.5937 1465.1428 1466.3036 1472.1197 1474.1361 1476.7122 1485.2458 1590.6111 1629.1887 1638.3607 2958.6790 2970.6108 2983.1430 3043.5156 3046.8919 3058.3370 3082.0202 3103.2482 3126.8752 3131.3073 3154.4991 3168.5570 1.0201 3.1499 1.6024 1.5197 4.0884 3.6991 1.6996 2.5720 1.7283 3.0725 4.4296 4.2476 4.1459 6.1649 4.2753 4.1164 5.2704 4.9306 4.4087 4.4843 5.9601 1.8577 2.4289 4.3806 5.9343 1.4143 4.1609 1.9310 1.3012 3.7390 1.3865 1.4970 2.0556 2.2437 1.2584 1.6502 2.0473 2.5239 1.7612 2.5858 2.6960 2.5020 1.4250 1.2631 4.0149 4.8028 1.2787 1.0446 1.0507 1.0845 1.1555 1.0445 1.2604 1.7664 6.9684 9.1579 7.8932 1.0329 1.0375 1.0379 1.0980 1.1040 1.0983 1.0976 1.0974 1.0991 1.0863 1.0928 1.0969 0.0042 0.0098 0.0115 0.0140 0.0501 0.0508 0.0411 0.0785 0.0663 0.1389 0.2695 0.2649 0.2960 0.7429 0.7345 0.7250 0.9806 0.9453 0.9766 1.0671 1.6213 0.5769 0.8680 1.5695 2.4148 0.6040 2.0164 1.0125 0.6902 2.3121 0.8742 0.9660 1.3609 1.6206 0.9147 1.2835 1.6096 2.0333 1.4882 2.3818 2.5076 2.7432 1.6467 1.4701 4.7868 5.7687 1.5508 1.3166 1.3288 1.3738 1.4754 1.3374 1.6194 2.2958 10.3875 14.3216 12.4830 5.3274 5.3943 5.4418 5.9923 6.0387 6.0525 6.1427 6.2263 6.3315 6.2753 6.4067 6.4882 0.0115 8.4187 1.7332 3.2501 0.4049 4.1830 0.0011 0.3705 0.2066 0.3648 0.5416 0.7731 2.0187 1.1657 0.5536 0.0013 5.9841 0.0002 10.9018 0.0376 6.6587 43.1598 50.8327 2.7413 9.3451 0.3080 6.1487 9.7035 1.0013 72.1883 5.4891 0.0327 19.3930 73.2893 0.1391 9.3041 0.6131 56.8178 40.8320 0.0762 102.1034 11.6963 3.1052 14.5424 42.3289 23.0473 0.2083 27.8496 14.7652 21.8127 54.4138 0.1900 15.2596 18.8608 44.7418 60.4863 13.1900 71.5800 39.5969 30.1720 21.6999 49.6985 16.3092 20.8991 7.3259 23.9502 5.9409 18.4745 16.4632 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.02 0.03 0.00 0.02 -0.03 0.00 0.00 0.00 0.01 0.37 0.33 0.30 -0.37 -0.33 0.30 0.00 0.00 -0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.11 0.00 0.00 -0.02 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 0.20 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.30 0.00 0.00 0.04 0.00 0.00 0.23 0.08 0.06 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