Gaussian 09 GINC-KIMIK2070 CBGUSER 000149628 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.13729999999993 0 1 AuxInfo=1/0/N:12,14,11,16,10,13,6,9,7,8,15,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26OOO1C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s7;s4;s6s8;s7;s6;s9;s9;s1s3s13;s2s11;s10;s11;s12;s12;s12;s13;s14;s14;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21551.inp" -scrdir="/scratch/" chk=000149628.chk nprocshared=4 mem=3GB #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 000149628 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 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 0 0 0 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 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 R28 1 1 2 2 3 4 4 4 5 6 6 7 7 8 9 9 10 11 11 12 12 12 13 13 14 14 14 16 5 15 8 16 15 5 6 9 7 10 12 8 11 10 13 14 17 16 18 19 20 21 15 22 23 24 25 26 1.4127 1.3849 1.3625 1.3586 1.226 1.4042 1.4056 1.4723 1.4066 1.4025 1.4979 1.3889 1.42 1.3912 1.3402 1.5036 1.0843 1.3756 1.0809 1.0912 1.0985 1.0913 1.4709 1.0861 1.0913 1.0988 1.0914 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 5 8 5 5 6 1 1 4 4 4 10 5 5 8 2 2 7 4 4 13 6 6 8 7 7 16 6 6 6 19 19 20 9 9 15 9 9 9 23 23 24 1 1 3 2 2 11 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 15 16 6 9 9 4 7 7 10 12 12 8 11 11 7 10 10 13 14 14 8 17 17 16 18 18 19 20 21 20 21 21 15 22 22 23 24 25 24 25 25 3 13 13 11 26 26 122.1729 106.8251 118.6425 118.4519 122.9056 120.5033 118.8346 120.6621 122.2039 124.4792 113.3169 118.0041 136.2346 105.7613 110.3273 125.7815 123.8912 119.245 123.3331 117.4219 116.5963 122.9905 120.4132 106.3619 127.5974 126.0407 111.858 111.2079 111.8597 103.9727 113.4005 103.9738 123.0949 121.4854 115.4198 112.2299 110.8105 112.2274 104.1502 112.6607 104.1466 122.1387 116.532 121.3292 110.7245 115.5751 133.7004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 5 5 16 16 8 8 6 6 9 9 5 5 9 9 5 5 6 6 1 1 4 4 4 4 12 12 4 4 4 10 10 10 5 5 11 11 5 5 8 8 2 2 7 7 4 4 14 14 4 4 4 13 13 13 7 7 18 18 9 9 22 22 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 5 5 15 15 8 8 16 16 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 12 12 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 14 14 16 16 16 16 15 15 15 15 4 7 3 13 7 10 11 26 1 7 1 7 10 12 10 12 13 14 13 14 8 11 8 11 8 17 8 17 19 20 21 19 20 21 2 10 2 10 16 18 16 18 6 17 6 17 15 22 15 22 23 24 25 23 24 25 2 26 2 26 1 3 1 3 0.0595 -179.9075 179.9896 -0.0664 0.0182 -179.9742 -0.0226 179.9852 -179.976 -0.0096 -0.0038 179.9626 0.009 -179.964 -179.9619 0.0651 -0.041 179.97 179.93 -0.0591 179.967 0.0026 0.0001 -179.9643 0.0012 -179.9961 179.977 -0.0203 64.1949 179.9625 -64.2676 -115.7802 -0.0127 115.7573 -179.9816 0.011 -0.0072 179.9854 179.9608 -0.0244 -0.0065 -179.9917 179.9799 -0.0228 -0.0116 179.9858 0.0331 -179.987 -179.9772 0.0027 -64.0137 -179.9812 64.0572 115.997 0.0295 -115.9321 0.0182 -179.9916 -179.9963 -0.0061 0.0197 179.9641 -179.9613 -0.0169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6282 LenP2D= 21598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.02D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00719 0.00794 0.01321 0.01349 0.01514 0.01547 0.01684 0.01773 0.01950 0.01992 0.02023 0.02058 0.02079 0.02129 0.02152 0.02179 0.02259 0.02329 0.02372 0.06560 0.06985 0.07263 0.07323 0.12275 0.15754 0.16000 0.16000 0.16000 0.16000 0.16002 0.16013 0.16085 0.16154 0.17348 0.23207 0.23458 0.23786 0.24586 0.24996 0.25000 0.25012 0.25104 0.26525 0.29748 0.32115 0.32580 0.33148 0.33831 0.34267 0.34432 0.34653 0.34664 0.34685 0.35300 0.35457 0.35873 0.35976 0.36559 0.38502 0.40525 0.41402 0.42242 0.42904 0.44381 0.45459 0.47378 0.47542 0.51379 0.51962 0.58670 0.70939 0.88633 RFO step: Lambda=-6.68735447D-06. 1 2 0.00069880 0.00000082 0.00000079 0.00000047 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 R28 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 A46 A47 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 2.63343 2.74280 2.65717 2.69286 2.35588 2.71467 2.75685 2.78638 2.66925 2.66653 2.87876 2.66844 2.74215 2.65058 2.62055 2.86898 2.06514 2.60364 2.05384 2.08569 2.08208 2.08569 2.73983 2.06579 2.08544 2.08150 2.08543 2.05272 2.12308 1.83932 2.06081 2.01540 2.20698 2.16020 2.00059 2.12240 2.09863 2.17042 2.01413 2.05375 2.35995 1.86948 1.91648 2.20896 2.15774 2.08945 2.16539 2.02835 2.07304 2.10401 2.10614 1.85409 2.21138 2.21771 1.96461 1.91342 1.96459 1.87038 1.87568 1.87038 2.18422 2.09790 2.00107 1.95399 1.91907 1.95399 1.88027 1.87305 1.88027 2.04717 1.99403 2.24198 1.94540 2.00261 2.33517 -0.00013 3.14142 3.14146 0.00015 -0.00005 3.14155 0.00007 -3.14157 3.14155 0.00000 0.00002 -3.14153 -0.00002 3.14156 3.14151 -0.00010 0.00006 -3.14158 -3.14147 0.00007 -3.14153 0.00001 0.00002 3.14157 0.00001 -3.14159 -3.14157 0.00001 1.06157 -3.14157 -1.06154 -2.08004 0.00001 2.08004 3.14157 -0.00003 0.00001 -3.14159 -3.14152 0.00005 0.00003 -3.14159 -3.14159 0.00001 0.00001 -3.14157 -0.00002 3.14158 -3.14157 0.00003 -1.05217 3.14157 1.05212 2.08937 -0.00007 -2.08952 -0.00007 -3.14159 3.14155 0.00003 -0.00008 -3.14135 3.14150 0.00024 -0.00033 0.00093 -0.00039 -0.00016 -0.00048 0.00040 0.00015 0.00030 0.00004 0.00035 0.00033 0.00042 0.00034 0.00035 0.00052 0.00012 0.00002 0.00040 0.00000 0.00005 0.00027 0.00005 0.00030 0.00007 -0.00001 0.00032 0.00000 0.00007 0.00008 0.00044 0.00016 -0.00008 -0.00008 0.00019 -0.00012 -0.00007 -0.00010 0.00003 0.00007 0.00003 -0.00003 0.00001 -0.00018 0.00019 -0.00001 -0.00004 -0.00008 0.00011 -0.00001 0.00009 -0.00008 -0.00012 0.00013 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00005 -0.00004 0.00011 0.00008 -0.00019 -0.00001 -0.00002 -0.00001 -0.00003 0.00010 -0.00003 -0.00009 -0.00026 0.00036 -0.00015 0.00017 -0.00002 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00116 0.00358 -0.00075 0.00029 -0.00105 0.00041 -0.00015 -0.00023 0.00022 0.00056 0.00043 -0.00007 -0.00032 0.00062 0.00054 0.00040 -0.00020 0.00048 0.00011 -0.00004 0.00042 -0.00004 -0.00002 -0.00005 -0.00011 0.00046 -0.00011 -0.00012 0.00013 -0.00053 0.00051 -0.00004 -0.00047 0.00032 0.00040 -0.00072 0.00002 -0.00007 0.00005 0.00057 -0.00069 0.00012 0.00053 -0.00048 -0.00005 0.00021 -0.00002 -0.00019 -0.00033 0.00066 -0.00033 -0.00053 0.00003 0.00050 0.00040 0.00033 0.00040 -0.00118 0.00109 -0.00118 0.00048 -0.00026 -0.00022 0.00038 -0.00001 0.00038 -0.00100 0.00117 -0.00101 -0.00073 -0.00111 0.00184 0.00041 -0.00104 0.00063 -0.00005 -0.00009 -0.00007 0.00010 -0.00005 -0.00003 0.00007 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00000 0.00005 0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00098 -0.00003 -0.00104 0.00098 -0.00002 -0.00104 0.00002 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00006 0.00003 -0.00095 0.00006 0.00109 -0.00099 0.00002 0.00105 -0.00006 0.00001 -0.00005 0.00001 -0.00008 0.00011 -0.00006 0.00014 -0.00068 0.00196 -0.00038 -0.00023 -0.00033 0.00055 0.00021 0.00041 0.00010 -0.00005 0.00023 0.00045 0.00111 0.00023 0.00045 -0.00012 0.00019 0.00019 -0.00014 0.00009 0.00045 0.00010 0.00017 0.00027 -0.00001 0.00050 0.00001 0.00029 0.00010 0.00210 0.00034 -0.00035 0.00001 0.00045 -0.00020 -0.00025 -0.00022 0.00020 0.00002 -0.00009 0.00002 0.00007 -0.00125 0.00109 0.00016 0.00009 -0.00021 0.00011 0.00006 0.00012 -0.00018 0.00057 0.00026 -0.00083 -0.00014 -0.00067 -0.00014 0.00041 0.00019 0.00042 0.00041 0.00030 -0.00071 -0.00029 -0.00032 -0.00028 0.00025 0.00043 0.00026 -0.00045 -0.00070 0.00115 -0.00150 0.00156 -0.00006 0.00031 0.00049 0.00090 -0.00065 0.00019 0.00013 -0.00028 -0.00009 0.00016 -0.00003 0.00015 -0.00004 0.00001 0.00001 0.00002 0.00002 -0.00023 -0.00010 -0.00024 -0.00011 -0.00016 -0.00015 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00008 0.00005 0.00005 0.00008 0.00005 0.00004 -0.00003 0.00002 -0.00004 0.00002 -0.00014 -0.00004 -0.00013 -0.00003 0.00003 0.00003 -0.00004 -0.00004 -0.00016 -0.00009 -0.00028 -0.00021 -0.00024 -0.00015 -0.00008 -0.00011 -0.00002 0.00004 0.00025 0.00002 0.00016 -0.00007 0.00059 -0.00117 0.00052 -0.00123 -0.00184 0.00554 -0.00112 0.00006 -0.00138 0.00096 0.00006 0.00018 0.00033 0.00051 0.00066 0.00039 0.00079 0.00085 0.00100 0.00028 -0.00001 0.00067 -0.00003 0.00005 0.00087 0.00006 0.00015 0.00023 -0.00012 0.00096 -0.00011 0.00017 0.00023 0.00157 0.00086 -0.00039 -0.00046 0.00077 0.00020 -0.00097 -0.00020 0.00012 0.00007 0.00047 -0.00067 0.00019 -0.00072 0.00061 0.00011 0.00030 -0.00023 -0.00007 -0.00027 0.00077 -0.00051 0.00005 0.00029 -0.00033 0.00025 -0.00034 0.00026 -0.00077 0.00127 -0.00076 0.00090 0.00003 -0.00093 0.00008 -0.00033 0.00010 -0.00075 0.00160 -0.00074 -0.00118 -0.00181 0.00299 -0.00109 0.00052 0.00057 0.00027 0.00040 0.00082 -0.00055 0.00013 0.00010 -0.00021 -0.00007 0.00012 -0.00001 0.00013 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00019 -0.00010 -0.00019 -0.00010 -0.00013 -0.00012 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00106 0.00002 -0.00100 0.00106 0.00003 -0.00099 -0.00002 0.00002 -0.00002 0.00001 -0.00011 -0.00002 -0.00011 -0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00014 -0.00010 -0.00022 -0.00019 -0.00119 -0.00008 0.00100 -0.00110 0.00000 0.00109 0.00019 0.00003 0.00011 -0.00006 0.00050 -0.00106 0.00047 -0.00109 2.63159 2.74834 2.65604 2.69293 2.35450 2.71563 2.75691 2.78656 2.66958 2.66704 2.87941 2.66883 2.74294 2.65144 2.62155 2.86926 2.06513 2.60431 2.05381 2.08574 2.08295 2.08575 2.73998 2.06602 2.08532 2.08246 2.08532 2.05289 2.12331 1.84089 2.06166 2.01501 2.20652 2.16097 2.00080 2.12142 2.09843 2.17055 2.01420 2.05423 2.35928 1.86968 1.91576 2.20957 2.15785 2.08975 2.16516 2.02828 2.07277 2.10478 2.10563 1.85414 2.21167 2.21738 1.96486 1.91308 1.96486 1.86961 1.87695 1.86961 2.18511 2.09793 2.00014 1.95407 1.91874 1.95409 1.87952 1.87465 1.87953 2.04599 1.99223 2.24496 1.94432 2.00313 2.33574 0.00014 -3.14137 -3.14091 -0.00040 0.00008 -3.14154 -0.00013 3.14154 -3.14151 -0.00001 0.00014 -3.14155 0.00000 3.14158 3.14153 -0.00008 -0.00013 3.14150 3.14152 -0.00003 3.14152 -0.00011 0.00002 3.14157 0.00001 -3.14158 -3.14157 0.00002 1.06263 -3.14155 -1.06254 -2.07897 0.00004 2.07904 3.14156 -0.00001 -0.00001 -3.14157 3.14156 0.00003 -0.00007 3.14158 -3.14157 0.00002 0.00000 3.14159 -0.00016 3.14148 3.14139 -0.00015 -1.05336 3.14148 1.05313 2.08827 -0.00007 -2.08843 0.00013 -3.14156 -3.14153 -0.00003 0.00042 3.14078 -3.14122 -0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000933 0.000166 0.004037 0.000699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.502959e-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 R28 1 1 2 2 3 4 4 4 5 6 6 7 7 8 9 9 10 11 11 12 12 12 13 13 14 14 14 16 5 15 8 16 15 5 6 9 7 10 12 8 11 10 13 14 17 16 18 19 20 21 15 22 23 24 25 26 1.3936 1.4514 1.4061 1.425 1.2467 1.4365 1.4589 1.4745 1.4125 1.4111 1.5234 1.4121 1.4511 1.4026 1.3867 1.5182 1.0928 1.3778 1.0868 1.1037 1.1018 1.1037 1.4499 1.0932 1.1036 1.1015 1.1036 1.0863 -DE/DX = -0.0003|-DE/DX = 0.0009|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 A45 A46 A47 5 8 5 5 6 1 1 4 4 4 10 5 5 8 2 2 7 4 4 13 6 6 8 7 7 16 6 6 6 19 19 20 9 9 15 9 9 9 23 23 24 1 1 3 2 2 11 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 15 16 6 9 9 4 7 7 10 12 12 8 11 11 7 10 10 13 14 14 8 17 17 16 18 18 19 20 21 20 21 21 15 22 22 23 24 25 24 25 25 3 13 13 11 26 26 121.6433 105.3854 118.0755 115.4739 126.4506 123.7701 114.6255 121.6044 120.2429 124.356 115.4011 117.6714 135.2152 107.1134 109.8061 126.5644 123.6295 119.7166 124.0675 116.2158 118.7763 120.5508 120.6728 106.2316 126.7027 127.0657 112.5639 109.631 112.5629 107.165 107.4685 107.1647 125.1463 120.2007 114.653 111.9554 109.9544 111.9555 107.7316 107.3176 107.7315 117.2944 114.2497 128.4559 111.4635 114.7412 133.7953 -DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0 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 15 15 5 5 16 16 8 8 6 6 9 9 5 5 9 9 5 5 6 6 1 1 4 4 4 4 12 12 4 4 4 10 10 10 5 5 11 11 5 5 8 8 2 2 7 7 4 4 14 14 4 4 4 13 13 13 7 7 18 18 9 9 22 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 5 5 15 15 8 8 16 16 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 12 12 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 14 14 16 16 16 16 15 15 15 4 7 3 13 7 10 11 26 1 7 1 7 10 12 10 12 13 14 13 14 8 11 8 11 8 17 8 17 19 20 21 19 20 21 2 10 2 10 16 18 16 18 6 17 6 17 15 22 15 22 23 24 25 23 24 25 2 26 2 26 1 3 1 -0.0074 -180.0097 -180.0077 0.0088 -0.003 -180.0024 0.0042 180.0012 -180.0022 0.0003 0.0009 -179.9966 -0.0011 179.9981 179.9953 -0.0055 0.0033 180.0005 180.0068 0.004 180.0033 0.0008 0.001 179.9985 0.0006 -179.9999 -179.9987 0.0008 60.8233 -179.9988 -60.8218 -119.1774 0.0005 119.1774 179.9989 -0.0016 0.0008 -179.9997 180.0041 0.0027 0.0018 180.0003 -179.9999 0.0007 0.0008 180.0013 -0.0014 179.9993 180.0012 0.0019 -60.2851 179.9986 60.2822 119.7122 -0.0042 -119.7206 -0.0037 -179.9999 -180.0023 0.0015 -0.0046 180.0142 -180.0052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0 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 0 204.13729999999993 AuxInfo=1/0/N:12,14,11,16,10,13,6,9,7,8,15,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26OOO1C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s7;s4;s6s8;s7;s6;s9;s9;s1s3s13;s2s11;s10;s11;s12;s12;s12;s13;s14;s14;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.683767 0.000000 2.286345 6.969782 0.000000 2.445653 4.128348 4.089016 0.000000 1.412711 3.565377 3.573587 1.404167 0.000000 3.717285 3.673512 5.493673 1.405573 2.416492 0.000000 2.427165 2.258328 4.713492 2.442305 1.406635 2.795363 0.000000 3.684918 1.362457 5.942276 2.774921 2.396309 2.376825 1.388899 0.000000 2.823738 5.597336 3.574244 1.472307 2.471689 2.528199 3.773769 4.246737 0.000000 4.239031 2.451143 6.320576 2.458397 2.826446 1.402480 2.453412 1.391166 3.819597 0.000000 3.123938 2.249683 5.278547 3.835106 2.623021 4.178514 1.420046 2.239876 5.088271 3.586379 0.000000 5.013812 4.873950 6.492992 2.569645 3.827747 1.497892 4.289000 3.703622 3.053382 2.423564 5.657035 0.000000 2.429305 6.299963 2.354098 2.427310 2.796793 3.725019 4.203319 5.018329 1.340207 4.885646 5.312376 4.391662 0.000000 4.325651 6.605679 4.784311 2.619396 3.874268 3.063052 5.059739 5.247277 1.503553 4.465455 6.437875 2.808540 2.431638 0.000000 1.384921 5.961047 1.225952 2.863132 2.448944 4.267724 3.712445 4.844664 2.472353 5.123212 4.508592 5.292812 1.470912 3.825018 0.000000 4.407854 1.358639 6.619926 4.594573 3.637180 4.527030 2.238196 2.184899 5.990016 3.535642 1.375642 5.888419 6.426531 7.200330 5.779839 0.000000 5.322781 2.741979 7.394786 3.453005 3.910385 2.190587 3.424694 2.153660 4.715931 1.084289 4.384810 2.627439 5.866669 5.130136 6.190705 4.030775 0.000000 3.107325 3.288165 4.981853 4.455604 3.097560 5.036742 2.248977 3.293259 5.529115 4.601728 1.080919 6.533507 5.494968 6.968021 4.441780 2.193287 5.446037 0.000000 5.301727 5.527594 6.580765 2.938680 4.236028 2.156742 4.826213 4.348340 3.114493 3.141208 6.199176 1.091219 4.405582 2.611201 5.425852 6.497049 3.347172 7.026835 0.000000 5.861342 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 26 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 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1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13229 0.85935 0.94831 0.87792 1.05136 1.16963 1.23410 0.16194 0.33080 0.45123 1.13226 0.85936 0.95376 0.86389 1.13398 1.10501 1.23357 0.25315 0.20450 0.44413 1.13249 0.85917 0.97592 0.84685 1.20486 1.16756 1.01977 0.34813 0.27723 0.36678 1.17420 0.81379 0.74349 0.47425 0.91438 0.91645 0.83438 -0.04528 -0.13783 0.23387 1.17436 0.81370 0.76498 0.35428 0.89439 0.82317 0.83600 -0.01416 0.06280 0.19209 1.17432 0.81381 0.75444 0.39663 0.92443 0.91251 0.76972 -0.17182 -0.24602 0.21217 1.17416 0.81387 0.75039 0.39827 0.92766 0.92335 0.84287 -0.08925 -0.10567 0.23645 1.17429 0.81375 0.77379 0.29101 0.75990 0.99002 0.85077 0.03386 -0.06648 0.19291 1.17441 0.81377 0.76394 0.34014 0.91155 0.94373 0.72785 -0.19946 -0.09806 0.19991 1.17428 0.81400 0.74553 0.56134 0.93031 0.92782 0.79991 0.18993 0.26041 0.24397 1.17427 0.81410 0.74738 0.52061 0.88687 0.96143 0.81384 0.01423 0.19511 0.24547 1.17413 0.81421 0.72353 0.74558 0.94913 0.87663 0.93180 0.25752 0.16671 0.21999 1.17430 0.81395 0.74937 0.57835 0.95368 0.90210 0.79839 0.23683 0.07287 0.24670 1.17414 0.81422 0.72427 0.73950 0.91989 0.90162 0.93340 0.22735 0.16443 0.21638 1.17449 0.81393 0.80030 0.21608 0.79161 0.93507 0.76913 0.12126 0.10852 0.15952 1.17440 0.81405 0.77649 0.45382 0.99957 0.73004 0.84062 0.13604 0.03242 0.23137 0.51616 0.21796 0.51067 0.20279 0.51596 0.25509 0.51732 0.21869 0.51592 0.25519 0.51392 0.22374 0.51421 0.25065 0.51410 0.23615 0.51416 0.25073 0.51339 0.21619 -1.7737 -5.1272 -0.0010 5.4253 -89.2757 -93.4789 -93.4926 -18.9757 0.0039 -0.0014 2.8067 -1.3965 -1.4102 -18.9757 0.0039 -0.0014 -38.4564 -27.5533 0.0064 -50.5633 -12.2671 -0.0143 1.8349 6.8523 0.0024 0.0122 -2589.7617 -1731.7859 -108.9175 -187.4849 0.0793 -79.8754 0.0168 -0.0019 -0.0094 -780.9820 -492.7818 -300.3493 -0.0158 0.0341 18.5158 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 0 204.13729999999993 AuxInfo=1/0/N:12,14,11,16,10,13,6,9,7,8,15,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26OOO1C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s7;s4;s6s8;s7;s6;s9;s9;s1s3s13;s2s11;s10;s11;s12;s12;s12;s13;s14;s14;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.662821 0.000000 2.306587 6.961463 0.000000 2.496236 4.217227 4.196954 0.000000 1.393551 3.619301 3.584580 1.436542 0.000000 3.791836 3.758013 5.649024 1.458860 2.482852 0.000000 2.361690 2.305792 4.666360 2.487080 1.412509 2.864595 0.000000 3.654334 1.406113 5.947764 2.821230 2.416963 2.421576 1.412080 0.000000 2.850579 5.680048 3.687037 1.474490 2.461670 2.618860 3.784623 4.291128 0.000000 4.236446 2.508857 6.384395 2.488580 2.846067 1.411068 2.480959 1.402629 3.880721 0.000000 3.032980 2.316407 5.147836 3.905478 2.647709 4.281430 1.451084 2.303374 5.107688 3.656423 0.000000 5.127333 4.989853 6.715024 2.637664 3.917150 1.523373 4.384769 3.780857 3.195389 2.481113 5.788631 0.000000 2.436659 6.361556 2.429919 2.474743 2.781307 3.850566 4.191270 5.056043 1.386738 4.958781 5.279827 4.577753 0.000000 4.364826 6.761493 4.896298 2.643296 3.896878 3.192801 5.120296 5.356548 1.518201 4.600582 6.509357 3.012555 2.467400 0.000000 1.451427 6.026448 1.246677 2.953822 2.484129 4.409127 3.725061 4.897503 2.517928 5.203327 4.483551 5.473843 1.449857 3.854084 0.000000 4.325614 1.425002 6.505708 4.674885 3.664854 4.634187 2.263102 2.251887 6.036092 3.621561 1.377788 6.032028 6.423156 7.316506 5.772641 0.000000 5.328209 2.804181 7.471337 3.484748 3.938694 2.180146 3.463456 2.173830 4.789473 1.092825 4.470513 2.655874 5.956226 5.287208 6.281284 4.139336 0.000000 2.988299 3.366818 4.770803 4.504495 3.105654 5.128704 2.274211 3.356143 5.508111 4.665783 1.086847 6.651729 5.405805 6.987040 4.360198 2.210123 5.529873 0.000000 5.418819 5.681191 6.801731 2.994368 4.326515 2.197528 4.937758 4.455426 3.228758 3.231683 6.349009 1.103700 4.572015 2.767607 5.592949 6.669243 3.423898 7.156889 0.000000 5.945517 4.902615 7.692080 3.522516 4.639597 2.159255 4.817192 3.912077 4.265288 2.510019 6.121508 1.101789 5.637548 4.096367 6.445547 6.118096 2.205821 7.079811 1.774785 0.000000 5.418793 5.681169 6.801732 2.994343 4.326476 2.197515 4.937716 4.455401 3.228788 3.231671 6.348970 1.103698 4.572077 2.767679 5.592998 6.669227 3.423898 7.156842 1.779786 1.774780 0.000000 3.409953 7.451401 2.681220 3.473919 3.873793 4.763112 5.282520 6.135224 2.154805 5.959358 6.339887 5.267623 1.093169 2.640480 2.149261 7.507341 6.917156 6.398240 5.135100 6.361082 5.135184 0.000000 4.911572 6.842598 5.588427 2.983272 4.299829 3.210870 5.401643 5.466853 2.185321 4.576163 6.811466 2.753081 3.213495 1.103565 4.527991 7.510332 5.136810 7.366356 2.124984 3.754273 2.771309 3.411112 0.000000 4.797306 7.733462 4.799914 3.534384 4.616699 4.263914 5.938449 6.328428 2.158608 5.662809 7.264228 4.094545 2.515378 1.101481 3.962799 8.180985 6.381549 7.621021 3.765163 5.164781 3.765237 2.206989 1.780879 0.000000 4.911558 6.842635 5.588415 2.983253 4.299814 3.210880 5.401645 5.466880 2.185318 4.576195 6.811477 2.753074 3.213542 1.103560 4.528040 7.510374 5.136851 7.366355 2.771208 3.754281 2.125047 3.411174 1.777845 1.780874 0.000000 5.298905 2.122789 7.396709 5.760292 4.733756 5.664257 3.341828 3.249730 7.120517 4.560096 2.269321 7.016500 7.473840 8.401064 6.750265 1.086251 4.925687 2.785882 7.664340 7.011403 7.664330 8.551834 8.579822 9.266849 8.579872 0.000000 0.7721412 0.4786983 0.2966058 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6262 LenP2D= 21460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.30D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -725.806799986428 -725.683325982149 0.123474004279 -725.967675993624 -0.284350011475 -726.012494255778 -0.044818262155 -726.094033898693 -0.081539642915 -726.104547846519 -0.010513947826 -726.105907326258 -0.001359479739 -726.106051939328 -0.000144613070 -726.106069726064 -0.000017786736 -726.106070916618 -0.000001190554 -726.106325626707 -0.000254710089 -726.106325814984 -0.000000188277 -726.106325831403 -0.000000016419 -726.106326025318 -0.000000193915 -726.106326046964 -0.000000021647 -726.106326048467 -0.000000001502 -726.106326048615 -0.000000000149 -726.106326048639 -0.000000000023 -726.106326048643 -0.000000000004 -726.106326049 19 7.237857802011e+02 -3.784519269655e+03 1.289292040383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.97828211e-01 -2.01720022e+00 -3.89034055e-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 26 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.036116816 0.006188702 0.000007758 -0.027721980 -0.034353339 -0.000047730 0.008909137 0.040136533 -0.000029694 0.019066533 -0.001015536 -0.000010709 0.009605667 0.013785345 -0.000040110 -0.024817005 -0.028241984 0.000036195 0.022894966 0.013595182 0.000019801 0.010611101 -0.028225071 0.000014164 -0.014949985 -0.024055303 0.000008665 -0.000722790 0.007687750 0.000005675 -0.008503725 0.026584840 -0.000020858 -0.009145532 -0.015070375 -0.000073535 0.005254893 0.031409608 -0.000017263 0.016971733 0.003547260 -0.000065017 0.026383790 -0.038751128 0.000055504 -0.006088880 0.035983604 0.000036644 -0.000963675 -0.005360596 -0.000005396 0.001556975 0.003734538 0.000000922 0.009839580 -0.003248206 0.000648039 -0.006899627 0.001384025 -0.000004601 0.009798425 -0.003237519 -0.000585230 0.004018551 0.002374657 -0.000004508 -0.005035967 -0.007643924 0.001133487 0.004140129 0.006786853 -0.000000042 -0.005021391 -0.007601823 -0.001065819 -0.003064104 0.003605906 0.000003659 0.040136533 0.014341606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -726.128050789785 -726.128082306010 -0.000031516225 -726.128051816723 0.000030489287 -726.128102382226 -0.000050565502 -726.128103821076 -0.000001438851 -726.128103908736 -0.000000087659 -726.128103927775 -0.000000019039 -726.128103929133 -0.000000001357 -726.128103929197 -0.000000000065 -726.128103929242 -0.000000000045 -726.128103929213 0.000000000029 -726.128103929 11 7.227386743635e+02 -3.752142157436e+03 1.273811690021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 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 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 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0.51163 0.24775 0.50868 0.25866 0.50975 0.22242 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 26 O O O C C C C C C C C C C C C C H H H H H H H H H H -0.235429 -0.230301 -0.203524 0.130355 0.053624 0.422994 0.127632 0.182100 0.392723 -0.614974 -0.339596 -0.838730 -0.485798 -0.791590 0.123818 -0.167911 0.256965 0.287160 0.228125 0.251867 0.228128 0.248590 0.232658 0.240617 0.232659 0.267835 0.00000 -4.64524812e-01 -2.06644028e+00 1.75593225e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1807 -5.2524 0.0004 5.3834 -88.5002 -92.8262 -94.6340 -19.2996 0.0012 0.0010 3.4866 -0.8394 -2.6472 -19.2996 0.0012 0.0010 -20.8616 -34.2393 0.0321 -52.2422 -8.1252 0.0135 2.6118 7.4307 0.0128 0.0044 -2604.9012 -1826.7607 -110.8799 -180.3956 -0.0096 -92.0406 0.0300 -0.0228 0.0236 -785.3133 -501.3417 -320.8230 0.0120 0.0054 19.6085 0 -726.1281039 4.318E-9 3.383E-4 2.5921879,-0.6240445,-1.9681434,-14.3487702,0.0008906,0.0007112 C01 [X(C13H10O3)] -0.4645248 -2.0664403 0.0001756 @ -0.001180215 -0.000316151 0.000006786 0.000733706 0.000358058 0.000006448 -0.000384269 -0.000339721 0.000014716 -0.000324651 -0.000246272 0.000002703 0.000294775 0.000664613 0.000004597 0.000210765 0.000026412 -0.000001636 0.000286810 0.000048793 -0.000001554 -0.000868468 -0.000272388 -0.000003536 0.000110172 -0.000316322 0.000005396 -0.000049376 -0.000252518 -0.000001067 0.000320689 0.000455055 0.000004307 0.000436912 -0.000056354 0.000000669 -0.000050180 -0.000068866 0.000008357 -0.000464619 -0.000370431 -0.000001231 0.001513112 0.000830691 -0.000036176 -0.000628986 -0.000408483 -0.000007603 -0.000075802 0.000041332 0.000000347 -0.000060738 0.000026587 0.000000949 -0.000049029 -0.000036191 0.000076840 -0.000212509 -0.000174427 0.000000332 -0.000047563 -0.000036743 -0.000077827 0.000074876 0.000127962 0.000000456 0.000064516 0.000068724 0.000056840 0.000309152 0.000061360 0.000000261 0.000063867 0.000065869 -0.000059151 -0.000022946 0.000119411 -0.000000222 204.13729999999993 AuxInfo=1/0/N:12,14,11,16,10,13,6,9,7,8,15,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26OOO1C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s7;s4;s6s8;s7;s6;s9;s9;s1s3s13;s2s11;s10;s11;s12;s12;s12;s13;s14;s14;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000149628 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:12,14,11,16,10,13,6,9,7,8,15,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26OOO1C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s7;s4;s6s8;s7;s6;s9;s9;s1s3s13;s2s11;s10;s11;s12;s12;s12;s13;s14;s14;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22707.inp" -scrdir="/scratch/" chk=000149628-Freq.chk nprocshared=4 mem=3GB #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 000149628 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 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 0 0 0 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 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| 0.001506 0.000348 0.004654 0.001302 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.591405e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1029.4636670952 180 424 180 56 56 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 26 26 26 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 0 204.13729999999993 AuxInfo=1/0/N:12,14,11,16,10,13,6,9,7,8,15,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26OOO1C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s7;s4;s6s8;s7;s6;s9;s9;s1s3s13;s2s11;s10;s11;s12;s12;s12;s13;s14;s14;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.662820 0.000000 2.306588 6.961464 0.000000 2.496235 4.217227 4.196954 0.000000 1.393551 3.619302 3.584580 1.436541 0.000000 3.791836 3.758014 5.649024 1.458860 2.482852 0.000000 2.361689 2.305793 4.666360 2.487080 1.412509 2.864596 0.000000 3.654333 1.406113 5.947764 2.821229 2.416963 2.421575 1.412079 0.000000 2.850579 5.680048 3.687037 1.474490 2.461669 2.618860 3.784623 4.291127 0.000000 4.236446 2.508857 6.384396 2.488580 2.846067 1.411069 2.480959 1.402629 3.880721 0.000000 3.032979 2.316407 5.147836 3.905477 2.647710 4.281430 1.451084 2.303374 5.107688 3.656423 0.000000 5.127333 4.989853 6.715024 2.637664 3.917150 1.523373 4.384769 3.780856 3.195390 2.481113 5.788631 0.000000 2.436659 6.361556 2.429919 2.474743 2.781306 3.850566 4.191270 5.056042 1.386737 4.958782 5.279826 4.577753 0.000000 4.364826 6.761494 4.896298 2.643297 3.896878 3.192802 5.120296 5.356548 1.518202 4.600583 6.509357 3.012556 2.467400 0.000000 1.451427 6.026448 1.246677 2.953822 2.484128 4.409127 3.725060 4.897502 2.517928 5.203327 4.483551 5.473844 1.449857 3.854085 0.000000 4.325614 1.425002 6.505709 4.674885 3.664855 4.634188 2.263103 2.251887 6.036092 3.621561 1.377788 6.032028 6.423156 7.316507 5.772641 0.000000 5.328208 2.804182 7.471337 3.484748 3.938694 2.180147 3.463457 2.173830 4.789473 1.092826 4.470513 2.655874 5.956227 5.287209 6.281284 4.139336 0.000000 2.988299 3.366819 4.770803 4.504495 3.105655 5.128705 2.274211 3.356143 5.508111 4.665783 1.086847 6.651729 5.405805 6.987040 4.360197 2.210124 5.529874 0.000000 5.418819 5.681191 6.801731 2.994368 4.326515 2.197528 4.937758 4.455426 3.228758 3.231683 6.349009 1.103700 4.572015 2.767607 5.592949 6.669244 3.423899 7.156889 0.000000 5.945517 4.902616 7.692080 3.522517 4.639597 2.159255 4.817192 3.912078 4.265288 2.510020 6.121509 1.101788 5.637548 4.096367 6.445547 6.118097 2.205822 7.079812 1.774784 0.000000 5.418792 5.681169 6.801731 2.994343 4.326475 2.197514 4.937716 4.455401 3.228788 3.231671 6.348969 1.103698 4.572077 2.767680 5.592998 6.669227 3.423899 7.156842 1.779786 1.774780 0.000000 3.409953 7.451402 2.681219 3.473920 3.873793 4.763113 5.282520 6.135224 2.154806 5.959359 6.339887 5.267624 1.093169 2.640480 2.149262 7.507341 6.917156 6.398240 5.135100 6.361082 5.135185 0.000000 4.911572 6.842599 5.588426 2.983273 4.299829 3.210870 5.401643 5.466853 2.185321 4.576164 6.811466 2.753082 3.213494 1.103565 4.527991 7.510333 5.136810 7.366356 2.124984 3.754273 2.771309 3.411112 0.000000 4.797305 7.733462 4.799913 3.534384 4.616698 4.263914 5.938448 6.328427 2.158608 5.662809 7.264228 4.094545 2.515378 1.101480 3.962799 8.180985 6.381549 7.621021 3.765162 5.164781 3.765237 2.206989 1.780878 0.000000 4.911558 6.842635 5.588415 2.983253 4.299813 3.210879 5.401645 5.466879 2.185318 4.576194 6.811477 2.753074 3.213542 1.103559 4.528040 7.510374 5.136851 7.366355 2.771207 3.754280 2.125046 3.411174 1.777844 1.780874 0.000000 5.298905 2.122789 7.396709 5.760291 4.733757 5.664258 3.341829 3.249730 7.120517 4.560097 2.269322 7.016500 7.473840 8.401064 6.750265 1.086251 4.925687 2.785882 7.664340 7.011403 7.664330 8.551835 8.579822 9.266849 8.579872 0.000000 C13H10O3 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 0 204.13729999999993 AuxInfo=1/0/N:12,14,11,16,10,13,6,9,7,8,15,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26OOO1C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s7;s4;s6s8;s7;s6;s9;s9;s1s3s13;s2s11;s10;s11;s12;s12;s12;s13;s14;s14;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7721412 0.4786983 0.2966058 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= 6786 NPrTT= 35346 LenC2= 6262 LenP2D= 21460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.30D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 176 176 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -725.850661253435 -725.692381733663 0.158279519771 -725.979240319348 -0.286858585684 -726.006530866025 -0.027290546678 -726.110831507832 -0.104300641806 -726.125927104703 -0.015095596872 -726.127805508146 -0.001878403443 -726.128061850159 -0.000256342013 -726.128087753727 -0.000025903568 -726.128089200892 -0.000001447166 -726.128053204911 0.000035995982 -726.128053459365 -0.000000254454 -726.128053374833 0.000000084533 -726.128053665398 -0.000000290565 -726.128053691635 -0.000000026237 -726.128053693912 -0.000000002277 -726.128053694057 -0.000000000145 -726.128053694083 -0.000000000026 -726.128053694079 0.000000000004 -726.128053694 19 7.227389089769e+02 -3.752142516725e+03 1.273811886959e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662798. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.57D-15 1.23D-09 XBig12= 6.37D+02 1.30D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.57D-15 1.23D-09 XBig12= 1.75D+02 2.85D+00. 78 vectors produced by pass 2 Test12= 8.57D-15 1.23D-09 XBig12= 1.44D+00 1.28D-01. 78 vectors produced by pass 3 Test12= 8.57D-15 1.23D-09 XBig12= 1.01D-03 3.53D-03. 60 vectors produced by pass 4 Test12= 8.57D-15 1.23D-09 XBig12= 2.13D-07 6.97D-05. 16 vectors produced by pass 5 Test12= 8.57D-15 1.23D-09 XBig12= 3.31D-11 5.76D-07. 2 vectors produced by pass 6 Test12= 8.57D-15 1.23D-09 XBig12= 5.13D-15 9.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.138 3.500 185.117 -0.002 0.004 66.597 453.543 54.261 413.572 0.000 0.011 105.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1315.400S 2017-07-28T11:40:30.000+02:00 -18.84114 -18.82419 -18.75396 -10.02885 -9.99577 -9.97952 -9.97237 -9.96038 -9.94730 -9.94617 -9.93334 -9.92553 -9.92545 -9.92435 -9.91600 -9.91193 -1.02867 -1.01701 -0.94502 -0.80933 -0.77366 -0.74774 -0.70709 -0.69962 -0.67173 -0.63941 -0.61168 -0.58416 -0.54872 -0.54035 -0.50442 -0.49392 -0.48143 -0.44155 -0.42742 -0.42742 -0.40693 -0.40305 -0.39995 -0.39712 -0.37933 -0.37762 -0.37293 -0.37033 -0.36507 -0.35338 -0.33739 -0.33023 -0.32779 -0.30574 -0.30259 -0.27196 -0.26616 -0.22854 -0.21766 -0.20601 -0.09852 -0.06829 -0.04139 -0.00432 0.03669 0.05542 0.05749 0.05923 0.08180 0.09911 0.10343 0.10955 0.11423 0.12542 0.12678 0.13446 0.13845 0.14100 0.14173 0.16922 0.17238 0.18894 0.20263 0.21368 0.21594 0.22214 0.22598 0.24329 0.24516 0.25178 0.26255 0.26851 0.27069 0.28470 0.28603 0.29896 0.30596 0.30728 0.30830 0.32776 0.33369 0.33432 0.34693 0.34895 0.35675 0.36379 0.37417 0.39247 0.39932 0.40275 0.40720 0.41876 0.42286 0.43664 0.44216 0.44344 0.46726 0.47764 0.48544 0.50527 0.51588 0.53003 0.54349 0.56086 0.56867 0.59367 0.60727 0.62437 0.64646 0.66851 0.72809 0.73568 0.75034 0.76187 0.77346 0.78979 0.81126 0.83159 0.83981 0.85104 0.85289 0.89525 0.92049 0.94835 0.96754 0.98124 0.99077 1.00266 1.01886 1.03435 1.06731 1.08307 1.09758 1.11981 1.13308 1.16151 1.17474 1.18425 1.19853 1.23786 1.24981 1.32844 1.33718 1.36883 1.41608 1.67729 1.73563 1.75535 22.25036 22.44800 22.45864 22.49881 22.56251 22.58307 22.60499 22.63940 22.65302 22.67381 22.71749 22.73069 22.78902 41.49965 41.52261 41.55713 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 26 O O O C C C C C C C C C C C C C H H H H H H H H H H -0.235455 -0.230302 -0.203521 0.130394 0.053652 0.423147 0.127642 0.182080 0.392624 -0.614952 -0.339561 -0.838770 -0.485762 -0.791443 0.123775 -0.167911 0.256953 0.287151 0.228098 0.251867 0.228101 0.248582 0.232587 0.240596 0.232587 0.267844 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 O O O C C C C C C C C C C C C C -0.235455 -0.230302 -0.203521 0.130394 0.053652 0.423147 0.127642 0.182080 0.392624 -0.357998 -0.052410 -0.130705 -0.237180 -0.085673 0.123775 0.099932 0.00000 3.29561900e-01 2.09238300e+00 1.76253133e-04 2.17137687e+02 3.49953251e+00 1.85116707e+02 -1.66545011e-03 3.59150108e-03 6.65971956e+01 -13.5144 -12.0949 -8.2488 -0.0010 -0.0004 0.0005 35.3534 92.3611 96.3808 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 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|A|A|A 35.1751 92.1713 96.3214 128.1320 176.3350 200.3602 223.2584 283.6906 294.8031 310.8618 329.8429 348.3080 373.8019 414.2847 449.2766 484.5257 528.8476 533.4389 559.1753 600.8555 633.2241 650.5685 682.1145 699.5551 744.2843 754.1386 783.4471 797.1295 844.1763 862.3235 873.3340 881.6554 893.3206 968.4486 1001.8445 1010.0979 1026.0260 1030.1370 1042.5601 1047.8624 1120.7546 1132.4552 1160.6654 1220.1210 1230.6748 1291.7610 1309.9902 1353.2397 1370.4112 1391.1178 1407.2554 1422.1447 1457.0182 1458.3671 1474.7857 1488.6574 1496.3368 1514.3552 1570.9170 1603.1121 1625.1704 1692.0707 2992.1713 3001.0280 3074.6073 3086.8771 3093.0357 3105.0202 3171.3301 3172.7107 3240.7169 3273.5713 3.5139 1.2910 4.3176 3.0879 3.7129 6.7757 8.1078 3.2405 1.8270 2.0414 2.6465 3.5026 7.2346 7.4153 5.1226 5.6720 6.1105 3.9483 4.2276 4.1770 4.4286 4.7883 6.1517 4.3171 7.3981 1.5891 3.3656 6.6111 7.5173 1.3860 1.3892 1.3363 5.2860 2.8605 1.8837 2.3179 2.6509 1.5426 2.8803 1.5887 1.5979 4.1757 2.8610 1.4965 2.1348 3.6434 2.7176 2.6541 7.8591 1.2161 1.2468 3.4204 1.4132 1.0489 2.8030 1.0480 1.1649 4.9264 6.2409 9.0182 9.1561 10.3988 1.0380 1.0367 1.0982 1.0967 1.0986 1.0987 1.0927 1.0914 1.0919 1.1088 0.0026 0.0065 0.0236 0.0299 0.0680 0.1603 0.2381 0.1537 0.0936 0.1162 0.1696 0.2504 0.5956 0.7499 0.6092 0.7846 1.0069 0.6620 0.7788 0.8885 1.0462 1.1940 1.6864 1.2448 2.4146 0.5325 1.2171 2.4750 3.1563 0.6072 0.6243 0.6120 2.4854 1.5807 1.1140 1.3934 1.6442 0.9645 1.8445 1.0278 1.1825 3.1552 2.2708 1.3126 1.9050 3.5820 2.7478 2.8636 8.6962 1.3866 1.4547 4.0758 1.7676 1.3143 3.5919 1.3684 1.5368 6.6563 9.0741 13.6552 14.2482 17.5417 5.4753 5.5012 6.1164 6.1569 6.1925 6.2408 6.4752 6.4729 6.7565 7.0010 1.3942 0.5687 0.0021 5.4491 0.9085 3.1883 0.0134 2.5336 0.8685 0.5169 4.3772 0.0299 1.8861 9.8973 8.2283 1.5197 2.4202 3.7178 7.9968 1.5412 8.6534 2.8793 0.2983 0.7104 6.6134 60.2530 10.1440 47.6181 10.8869 9.5583 31.1706 14.0611 4.3078 1.7622 4.4748 36.5588 39.6541 0.0656 60.6750 16.4884 50.2646 8.2009 7.8443 2.5838 5.5702 24.1751 13.4622 30.4721 14.3227 4.2486 29.6291 120.8499 28.8805 0.3457 15.5140 36.9989 4.5460 16.1334 0.9647 75.7404 117.8279 551.7957 9.7700 37.5405 3.3969 25.9751 34.1760 11.7538 4.2210 3.0436 3.0242 0.0518 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.24 0.00 0.00 -0.05 0.00 0.00 -0.29 0.00 0.00 0.07 0.00 0.00 -0.08 0.00 0.00 0.12 0.00 0.00 -0.09 -0.04 -0.13 0.25 0.00 0.00 0.38 0.04 0.13 0.25 0.00 0.00 -0.11 -0.13 0.06 -0.32 0.00 0.00 -0.43 0.13 -0.06 -0.32 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.01 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