Gaussian 09 GINC-KIMIK2022 CBGUSER 000178651 EM64L-G09RevD.01 13-Sep-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 196.11529999999993 0 1 AuxInfo=1/0/N:14,15,11,13,8,10,7,5,6,9,12,3,4,2,1/CRV:3.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OOOO1C3C3C3CC3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s2s6;s9;s7s10;s1s4s6;s3s7;s10;s2;s8;s8;s11;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23687.inp" -scrdir="/scratch/" chk=000178651.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178651 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 16 16 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 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 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 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 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 13 13 14 14 14 15 15 15 8 12 9 15 13 27 12 6 7 8 9 12 11 13 16 17 10 11 14 18 19 20 21 22 23 24 25 26 1.4501 1.3703 1.3568 1.4287 1.4233 0.9724 1.2148 1.38 1.3827 1.4738 1.3825 1.4542 1.3985 1.4888 1.0932 1.0932 1.3954 1.4054 1.494 1.0881 1.0953 1.0948 1.0951 1.0956 1.0943 1.094 1.0934 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 8 9 13 6 6 7 5 5 9 5 5 11 1 1 1 5 5 16 2 2 6 9 9 11 7 7 10 1 1 4 3 3 3 7 7 19 10 10 10 21 21 22 2 2 2 24 24 25 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 15 27 7 8 8 9 12 12 11 13 13 5 16 17 16 17 17 6 10 10 11 14 14 10 18 18 4 6 6 7 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 112.6378 117.2188 108.2989 120.4638 109.7626 129.7736 122.7074 108.8142 128.4785 118.2574 121.3948 120.3477 102.583 108.5639 108.4488 112.7217 112.7523 111.2587 121.4918 121.1614 117.3468 120.5382 120.5282 118.9337 120.6864 119.5598 119.7533 126.6414 106.2025 127.1561 109.4946 108.3238 108.7982 111.2315 112.0149 106.862 111.1848 111.4021 110.2232 106.6457 109.1624 108.0987 110.6397 108.1556 110.8064 108.6211 109.9167 108.6326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 15 15 9 9 9 27 27 27 7 7 8 8 6 6 8 8 6 6 6 7 7 7 5 5 12 12 5 5 9 9 5 5 13 13 5 5 5 11 11 11 2 2 6 6 9 9 14 14 9 9 9 11 11 11 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 8 8 8 12 12 9 9 15 15 15 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 5 16 17 4 6 6 10 24 25 26 7 19 20 9 12 9 12 11 13 11 13 1 16 17 1 16 17 2 10 2 10 1 4 1 4 10 18 10 18 3 19 20 3 19 20 11 14 11 14 7 18 7 18 21 22 23 21 22 23 -0.0248 -119.5263 119.4604 179.9517 0.0234 -90.0084 89.964 -64.5514 176.593 57.626 -49.2367 -170.6979 73.4845 0.0023 179.9985 -179.9996 -0.0034 -0.0122 179.9938 179.9901 -0.0038 0.0163 116.575 -116.4209 -179.9858 -63.4271 63.577 179.9874 0.014 -0.008 -179.9814 -0.012 -179.9398 179.984 0.0562 0.0057 -179.7528 179.9998 0.2412 89.9934 -150.3153 -30.794 -90.0004 29.6908 149.2122 -179.9937 0.0596 -0.0203 -179.9669 0.0108 179.7689 179.9583 -0.2836 40.8395 159.6472 -80.3547 -139.108 -20.3003 99.6977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6120 LenP2D= 20960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00444 0.00768 0.01180 0.01352 0.01365 0.01603 0.01675 0.01730 0.01886 0.02015 0.02097 0.02135 0.02197 0.02713 0.04605 0.05996 0.06246 0.07081 0.07266 0.07319 0.07529 0.09872 0.10761 0.11174 0.11402 0.11972 0.13994 0.14301 0.15838 0.16007 0.16030 0.16067 0.16219 0.16307 0.16548 0.21252 0.22478 0.22876 0.23994 0.24199 0.24969 0.25039 0.25230 0.25660 0.25805 0.31337 0.32949 0.33678 0.33852 0.34171 0.34194 0.34252 0.34309 0.34327 0.34422 0.34436 0.34457 0.34587 0.34734 0.34981 0.36116 0.38446 0.40438 0.40816 0.43210 0.44757 0.45114 0.46995 0.47776 0.49350 0.52165 0.53849 0.88439 0.97255 RFO step: Lambda=-1.83331855D-07. 1 2 3 0.00169376 0.00000264 0.00000000 0.00000251 0.00000023 0.00000023 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 A48 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 2.79805 2.70472 2.62466 2.79896 2.78005 1.87318 2.35331 2.68850 2.65060 2.86316 2.69455 2.81885 2.68649 2.87543 2.08990 2.08805 2.71087 2.66390 2.86135 2.07073 2.08779 2.10033 2.08875 2.08397 2.08785 2.08981 2.07924 2.07694 1.92014 2.12387 1.89942 2.13978 1.90145 2.24156 2.08890 1.89064 2.30155 2.03801 2.13555 2.10943 1.83069 1.88453 1.87497 1.98056 1.98263 1.90380 2.23133 1.98165 2.07006 2.08427 2.08351 2.11531 2.14368 2.06282 2.07660 2.08810 1.87872 2.31567 1.97156 1.80397 1.93330 1.94227 1.92907 1.87820 1.93895 1.93706 1.93910 1.89449 1.85043 1.90112 1.92170 1.81845 1.93852 1.92339 1.91008 1.95029 -0.01062 -2.12787 2.10422 -3.05420 0.05228 -0.52216 2.63791 -0.79578 -2.85798 1.32283 -0.98144 -3.08255 1.19342 0.03585 -3.04434 -3.13345 0.06955 0.00908 3.12916 -3.09905 0.02102 -0.03740 2.01551 -2.07983 3.07439 -1.15588 1.03197 3.09760 -0.06328 -0.12230 3.00000 -0.07594 3.02413 3.13730 -0.04581 -0.02624 3.12947 3.13653 0.00906 2.55832 -1.70473 0.38116 -0.60565 1.41448 -2.78282 -3.11127 0.01565 0.04695 -3.10932 -0.00189 3.12547 -3.12854 -0.00117 1.09309 -3.08052 -0.96242 -2.06345 0.04613 2.16423 0.00009 -0.00006 0.00009 -0.00013 -0.00001 0.00001 0.00009 0.00002 0.00001 0.00001 -0.00005 0.00002 0.00000 0.00004 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00004 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00007 0.00002 0.00004 -0.00004 0.00001 0.00003 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00014 -0.00022 0.00002 -0.00007 -0.00017 0.00002 0.00014 0.00004 0.00003 0.00019 -0.00002 0.00012 0.00006 0.00012 0.00003 -0.00001 0.00004 -0.00005 -0.00001 0.00005 0.00000 0.00005 0.00002 -0.00001 0.00005 0.00003 -0.00003 0.00012 0.00009 -0.00018 -0.00005 -0.00011 -0.00010 0.00020 0.00006 0.00005 -0.00016 -0.00002 0.00001 0.00002 -0.00005 0.00000 0.00004 -0.00008 0.00011 -0.00002 -0.00031 0.00025 0.00008 -0.00018 -0.00016 0.00034 0.00016 -0.00013 -0.00003 0.00009 -0.00002 -0.00010 0.00000 -0.00019 0.00022 0.00004 -0.00013 0.00006 -0.00007 0.00002 0.00001 0.00017 -0.00005 -0.00008 0.00019 0.00003 -0.00010 0.00013 -0.00018 -0.00005 0.00043 0.00055 0.00055 0.00058 -0.00021 -0.00012 -0.00068 0.00046 0.00020 0.00029 -0.00074 -0.00066 -0.00073 0.00015 0.00075 -0.00021 0.00039 -0.00004 0.00003 0.00040 0.00047 -0.00050 -0.00058 -0.00058 -0.00090 -0.00097 -0.00098 -0.00081 -0.00022 -0.00156 -0.00097 -0.00012 -0.00104 0.00057 -0.00035 0.00000 -0.00003 -0.00007 -0.00009 0.00006 -0.00015 -0.00013 0.00013 -0.00008 -0.00006 0.00067 0.00053 0.00017 0.00003 -0.00007 -0.00004 0.00008 0.00011 -0.00183 -0.00165 -0.00173 -0.00198 -0.00180 -0.00187 0.00014 -0.00005 0.00015 -0.00004 0.00005 0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00006 -0.00008 -0.00005 0.00005 0.00001 -0.00004 -0.00001 0.00000 -0.00006 0.00001 0.00002 -0.00002 -0.00007 0.00003 0.00004 0.00000 0.00004 0.00000 -0.00007 -0.00027 0.00027 -0.00006 0.00001 0.00005 -0.00001 -0.00002 -0.00001 0.00005 -0.00009 0.00003 -0.00001 -0.00017 -0.00007 0.00002 0.00011 0.00009 -0.00009 0.00000 0.00007 -0.00007 0.00007 0.00000 0.00001 -0.00007 0.00007 -0.00003 0.00009 -0.00004 0.00005 0.00029 -0.00003 -0.00007 -0.00021 0.00000 0.00006 -0.00003 -0.00006 0.00009 0.00000 -0.00007 -0.00016 0.00008 0.00004 -0.00003 0.00017 -0.00012 0.00049 0.00056 0.00058 -0.00062 -0.00036 -0.00103 -0.00035 0.00093 0.00100 0.00107 -0.00087 -0.00099 -0.00113 -0.00006 0.00048 -0.00030 0.00024 0.00025 0.00002 0.00054 0.00031 -0.00044 -0.00065 -0.00041 -0.00070 -0.00091 -0.00067 0.00058 -0.00012 -0.00010 -0.00081 0.00007 0.00037 0.00069 0.00100 -0.00028 -0.00021 -0.00005 0.00002 0.00086 0.00121 0.00102 0.00061 0.00096 0.00078 -0.00052 -0.00050 0.00009 0.00011 0.00012 0.00004 0.00010 0.00002 -0.00248 -0.00234 -0.00248 -0.00246 -0.00232 -0.00247 0.00027 -0.00027 0.00018 -0.00011 -0.00012 0.00004 0.00019 0.00005 0.00004 0.00018 -0.00008 0.00004 0.00001 0.00018 0.00004 -0.00005 0.00004 -0.00005 -0.00007 0.00006 0.00002 0.00003 -0.00005 0.00002 0.00009 0.00003 0.00001 0.00012 0.00002 -0.00044 0.00022 -0.00017 -0.00009 0.00024 0.00005 0.00004 -0.00017 0.00003 -0.00008 0.00005 -0.00006 -0.00018 -0.00003 -0.00006 0.00022 0.00007 -0.00040 0.00025 0.00015 -0.00025 -0.00009 0.00034 0.00017 -0.00020 0.00003 0.00005 0.00007 -0.00015 0.00005 0.00010 0.00019 -0.00003 -0.00034 0.00006 -0.00001 -0.00001 -0.00005 0.00027 -0.00005 -0.00015 0.00003 0.00011 -0.00006 0.00010 -0.00001 -0.00017 0.00092 0.00111 0.00114 -0.00004 -0.00057 -0.00115 -0.00103 0.00139 0.00120 0.00136 -0.00160 -0.00165 -0.00186 0.00009 0.00123 -0.00051 0.00063 0.00021 0.00004 0.00094 0.00078 -0.00095 -0.00123 -0.00099 -0.00160 -0.00188 -0.00165 -0.00022 -0.00034 -0.00166 -0.00178 -0.00005 -0.00067 0.00126 0.00064 -0.00028 -0.00024 -0.00012 -0.00007 0.00092 0.00106 0.00089 0.00075 0.00089 0.00072 0.00016 0.00003 0.00026 0.00014 0.00005 0.00000 0.00018 0.00013 -0.00431 -0.00399 -0.00421 -0.00444 -0.00412 -0.00434 2.79832 2.70445 2.62484 2.79885 2.77993 1.87322 2.35349 2.68855 2.65064 2.86334 2.69446 2.81890 2.68650 2.87560 2.08994 2.08800 2.71091 2.66385 2.86127 2.07080 2.08781 2.10036 2.08870 2.08399 2.08794 2.08985 2.07924 2.07706 1.92016 2.12343 1.89964 2.13962 1.90135 2.24181 2.08895 1.89068 2.30138 2.03803 2.13547 2.10947 1.83063 1.88435 1.87494 1.98050 1.98285 1.90387 2.23093 1.98190 2.07021 2.08402 2.08342 2.11565 2.14385 2.06262 2.07664 2.08815 1.87879 2.31553 1.97161 1.80407 1.93349 1.94223 1.92873 1.87826 1.93894 1.93705 1.93905 1.89476 1.85038 1.90097 1.92173 1.81856 1.93846 1.92349 1.91007 1.95013 -0.00970 -2.12676 2.10536 -3.05424 0.05171 -0.52331 2.63688 -0.79439 -2.85678 1.32419 -0.98304 -3.08421 1.19156 0.03594 -3.04311 -3.13396 0.07018 0.00929 3.12920 -3.09811 0.02180 -0.03835 2.01428 -2.08082 3.07279 -1.15777 1.03032 3.09738 -0.06362 -0.12396 2.99822 -0.07600 3.02346 3.13856 -0.04517 -0.02652 3.12923 3.13641 0.00899 2.55925 -1.70366 0.38205 -0.60490 1.41537 -2.78210 -3.11111 0.01569 0.04721 -3.10918 -0.00184 3.12548 -3.12836 -0.00104 1.08878 -3.08451 -0.96663 -2.06789 0.04202 2.15989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000024 0.009146 0.001694 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.594829e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 13 13 14 14 14 15 15 15 8 12 9 15 13 27 12 6 7 8 9 12 11 13 16 17 10 11 14 18 19 20 21 22 23 24 25 26 1.4807 1.4313 1.3889 1.4811 1.4711 0.9912 1.2453 1.4227 1.4026 1.5151 1.4259 1.4917 1.4216 1.5216 1.1059 1.1049 1.4345 1.4097 1.5142 1.0958 1.1048 1.1114 1.1053 1.1028 1.1048 1.1059 1.1003 1.0991 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 9 13 6 6 7 5 5 9 5 5 11 1 1 1 5 5 16 2 2 6 9 9 11 7 7 10 1 1 4 3 3 3 7 7 19 10 10 10 21 21 22 2 2 2 24 24 25 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 15 27 7 8 8 9 12 12 11 13 13 5 16 17 16 17 17 6 10 10 11 14 14 10 18 18 4 6 6 7 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 110.0159 121.6887 108.8287 122.6006 108.9448 128.4322 119.6853 108.3259 131.8691 116.7691 122.3581 120.8612 104.8908 107.9754 107.4277 113.4775 113.5965 109.0799 127.846 113.5401 118.6058 119.4199 119.3765 121.1981 122.8237 118.1909 118.9806 119.6392 107.6428 132.6782 112.962 103.3597 110.7699 111.2837 110.5274 107.6131 111.0937 110.9852 111.1021 108.5463 106.022 108.9262 110.1053 104.1897 111.0691 110.2019 109.4394 111.7436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 8 8 15 15 9 9 9 27 27 27 7 7 8 8 6 6 8 8 6 6 6 7 7 7 5 5 12 12 5 5 9 9 5 5 13 13 5 5 5 11 11 11 2 2 6 6 9 9 14 14 9 9 9 11 11 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 12 12 9 9 15 15 15 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 5 16 17 4 6 6 10 24 25 26 7 19 20 9 12 9 12 11 13 11 13 1 16 17 1 16 17 2 10 2 10 1 4 1 4 10 18 10 18 3 19 20 3 19 20 11 14 11 14 7 18 7 18 21 22 23 21 22 -0.6086 -121.918 120.563 -174.9928 2.9952 -29.9176 151.1412 -45.5946 -163.7502 75.7925 -56.2321 -176.6173 68.3781 2.0542 -174.4276 -179.5332 3.985 0.5205 179.2875 -177.5627 1.2043 -2.143 115.48 -119.1654 176.1498 -66.2273 59.1274 177.4796 -3.6259 -7.0071 171.8874 -4.3513 173.2699 179.7541 -2.6247 -1.5034 179.3056 179.7099 0.5189 146.5812 -97.6737 21.8389 -34.7013 81.0438 -159.4436 -178.2625 0.8969 2.6898 -178.1508 -0.1085 179.0764 -179.2521 -0.0673 62.6292 -176.5008 -55.1428 -118.2268 2.6432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 AuxInfo=1/0/N:14,15,11,13,8,10,7,5,6,9,12,3,4,2,1/CRV:3.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OOOO1C3C3C3CC3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s2s6;s9;s7s10;s1s4s6;s3s7;s10;s2;s8;s8;s11;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.297993 0.000000 4.976674 6.293446 0.000000 2.310869 2.933156 6.542324 0.000000 2.281653 3.663659 3.224430 3.479294 0.000000 2.259319 2.390037 4.433467 2.392575 1.379975 0.000000 3.645794 4.184954 2.378364 4.734798 1.382662 2.398085 0.000000 1.450059 4.713140 3.647922 3.520033 1.473810 2.334911 2.586742 0.000000 3.608898 1.356835 4.976295 3.050329 2.424378 1.382548 2.828177 3.660157 0.000000 4.589576 2.397443 4.459688 4.420110 2.770355 2.373019 2.436626 4.225394 1.395444 0.000000 4.603616 3.678263 3.222982 5.103904 2.387144 2.744724 1.398496 3.810143 2.432182 1.405428 0.000000 1.370273 2.996241 5.378890 1.214761 2.305112 1.454241 3.619203 2.347320 2.555048 3.772310 4.182201 0.000000 4.463347 5.673778 1.423273 5.983521 2.504613 3.771033 1.488828 3.104194 4.316986 3.800333 2.505268 4.799107 0.000000 6.010309 2.859192 5.580329 5.495105 4.263971 3.755764 3.791758 5.718429 2.509420 1.493976 2.497764 5.058967 5.001196 0.000000 4.901566 1.428719 6.802472 3.345615 4.470329 3.235921 5.002330 5.421117 2.378144 3.241006 4.485803 3.617499 6.453424 3.465063 0.000000 2.075387 5.400131 3.302007 4.168146 2.147556 3.075306 2.986541 1.093244 4.338181 4.803980 4.260775 3.061615 3.191739 6.276785 5.897355 0.000000 2.073908 5.399211 3.970103 4.166643 2.147900 3.074553 2.987825 1.093212 4.337633 4.804263 4.261771 3.059958 3.193905 6.276817 6.273131 1.804707 0.000000 5.636266 4.556422 3.304475 6.186190 3.375196 3.832793 2.154332 4.724199 3.413756 2.162637 1.088095 5.268853 2.708733 2.692759 5.297333 5.080500 5.083261 0.000000 5.420971 6.154107 2.050727 6.803367 3.364331 4.507879 2.144123 4.096190 4.819671 4.042663 2.660230 5.652388 1.095266 5.015183 7.009718 4.271511 4.054480 2.457447 0.000000 4.213131 6.169758 2.056337 6.021857 2.688271 4.043002 2.153415 2.786923 4.838233 4.551450 3.373652 4.813851 1.094806 5.844531 7.026555 2.889673 2.547124 3.693304 1.758933 0.000000 6.276528 2.628184 6.506100 5.436313 4.782191 4.049881 4.513017 6.176653 2.717130 2.147937 3.325280 5.193813 5.795162 1.095087 3.362192 6.857093 6.678615 3.614329 5.811687 6.535177 0.000000 6.712299 3.899649 5.582482 6.430972 4.758712 4.508142 3.999737 6.229238 3.399739 2.151047 2.612281 5.887447 4.970001 1.095638 4.559811 6.769087 6.674323 2.368234 4.746944 5.861483 1.756993 0.000000 6.414320 3.118521 5.837292 5.786537 4.757504 4.198629 4.326584 6.177932 2.957650 2.135368 3.083277 5.428897 5.508646 1.094321 3.248314 6.598553 6.869749 3.225372 5.597257 6.422825 1.784231 1.772823 0.000000 5.601203 2.083267 6.674365 4.321857 4.798990 3.749210 5.057850 5.900616 2.715025 3.114654 4.329398 4.405930 6.448184 3.012764 1.094010 6.281714 6.782310 4.970534 6.914452 7.163212 3.083440 4.059242 2.489584 0.000000 5.618882 2.051865 7.883811 3.729526 5.427803 4.120336 6.017605 6.301100 3.278720 4.159706 5.472635 4.283631 7.486265 4.176156 1.093352 6.825172 7.108694 6.260418 8.020880 8.022436 3.825812 5.254610 3.955727 1.776556 0.000000 4.344408 2.085756 6.565456 2.867906 4.250260 3.075156 4.968709 4.976412 2.669307 3.686449 4.723570 3.165265 6.354316 4.219562 1.094593 5.318583 5.917169 5.614993 7.053444 6.852860 4.290143 5.291576 3.972680 1.791885 1.777157 0.000000 4.376271 6.012086 0.972389 5.973850 2.915540 4.062460 2.466285 3.146972 4.751453 4.477088 3.441271 4.838156 1.959671 5.697726 6.399654 2.605281 3.661519 3.767740 2.850419 2.390510 6.592936 5.879692 5.869204 6.339409 7.476946 6.024135 0.000000 0.7885097 0.5670444 0.3545323 -9.98162 -9.97642 -9.95759 -9.94624 -9.93502 -9.92914 -9.92809 -9.92409 -9.92397 -9.89845 -1.03615 -0.99189 -0.96190 -0.96074 -0.82302 -0.74961 -0.73202 -0.69530 -0.66793 -0.64454 -0.61418 -0.59308 -0.55302 -0.52383 -0.49147 -0.47982 -0.47262 -0.46912 -0.45330 -0.43222 -0.42478 -0.40900 -0.39889 -0.38947 -0.38708 -0.38378 -0.37910 -0.36797 -0.34732 -0.34123 -0.33742 -0.31328 -0.30315 -0.29033 -0.26485 -0.24817 -0.23709 -0.23484 -0.22613 -0.21709 -0.08519 -0.05626 -0.00199 0.02448 0.04170 0.05672 0.08107 0.08858 0.09991 0.10443 0.11542 0.12171 0.12569 0.13297 0.14743 0.15091 0.15674 0.15854 0.17122 0.17446 0.18054 0.18526 0.19644 0.20794 0.22060 0.22942 0.23496 0.23984 0.24747 0.25806 0.26029 0.28090 0.28915 0.29996 0.30907 0.31780 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80982 -18.78316 -18.77086 -18.75458 -10.02580 -9.98162 -9.97642 -9.95759 -9.94624 -9.93502 -9.92914 -9.92809 -9.92409 -9.92397 -9.89845 -1.03615 -0.99189 -0.96190 -0.96074 -0.82302 -0.74961 -0.73202 -0.69530 -0.66793 -0.64454 -0.61418 -0.59308 -0.55302 -0.52383 -0.49147 -0.47982 -0.47262 -0.46912 -0.45330 -0.43222 -0.42478 -0.40900 -0.39889 -0.38947 -0.38708 -0.38378 -0.37910 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AuxInfo=1/0/N:14,15,11,13,8,10,7,5,6,9,12,3,4,2,1/CRV:3.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OOOO1C3C3C3CC3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s2s6;s9;s7s10;s1s4s6;s3s7;s10;s2;s8;s8;s11;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.615362 0.000000 5.866537 6.455961 0.000000 2.315660 3.403249 7.307605 0.000000 2.375068 3.786171 3.744189 3.586651 0.000000 2.359618 2.528320 4.918486 2.508859 1.422695 0.000000 3.748490 4.267109 2.495218 4.890283 1.402640 2.478257 0.000000 1.480664 4.918573 4.487793 3.553844 1.515118 2.391500 2.627724 0.000000 3.763292 1.388911 5.150024 3.291097 2.463028 1.425892 2.885453 3.742553 0.000000 4.758881 2.361878 4.304986 4.679601 2.818491 2.459619 2.486125 4.317454 1.434530 0.000000 4.723822 3.666893 2.930083 5.294145 2.405127 2.810368 1.421629 3.865019 2.455957 1.409676 0.000000 1.431276 3.276443 6.092378 1.245317 2.362981 1.491673 3.706875 2.385722 2.664106 3.905325 4.273486 0.000000 4.567429 5.786935 1.471137 6.137716 2.562667 3.882128 1.521611 3.160440 4.406935 3.873339 2.560383 4.906619 0.000000 6.194067 2.732478 5.241248 5.775818 4.332641 3.845698 3.871429 5.829667 2.545898 1.514160 2.547780 5.199700 5.104919 0.000000 4.639121 1.481147 7.497289 2.931840 4.489187 3.106260 5.263423 5.304536 2.506823 3.705194 4.904219 3.249950 6.762502 4.109450 0.000000 2.103841 5.596809 4.423537 4.234521 2.203123 3.139882 3.054963 1.105928 4.426528 4.918419 4.350512 3.123420 3.278744 6.414049 5.873846 0.000000 2.096015 5.645931 4.645747 4.178521 2.203810 3.164975 3.015894 1.104948 4.452395 4.903703 4.308591 3.107835 3.207861 6.396242 6.133588 1.800804 0.000000 5.755072 4.525515 2.605721 6.385756 3.395596 3.906133 2.166473 4.776023 3.445691 2.164436 1.095783 5.365958 2.741047 2.745643 5.827579 5.172338 5.114688 0.000000 5.021175 6.276234 2.033705 6.583658 3.152167 4.421775 2.180902 3.646920 4.918548 4.331769 3.031556 5.389182 1.104810 5.479526 7.344883 3.946013 3.371601 3.068017 0.000000 4.226596 6.296252 2.135233 6.103545 2.698935 4.110547 2.176388 2.751696 4.915910 4.643178 3.453120 4.861533 1.111447 5.979636 7.084823 2.575630 2.759735 3.777298 1.788586 0.000000 6.510395 2.754462 6.049583 5.839214 4.842529 4.203338 4.513291 6.286501 2.877930 2.172341 3.267227 5.419942 5.774018 1.105319 4.153164 7.005464 6.757576 3.495430 5.993809 6.664338 0.000000 6.916551 3.823258 4.908663 6.745497 4.835749 4.628055 4.066234 6.349931 3.466850 2.169062 2.645682 6.059686 5.045933 1.102791 5.189147 6.865577 6.843698 2.379250 5.357123 6.018186 1.792566 0.000000 6.524696 2.640724 5.871651 5.890444 4.843171 4.186409 4.531513 6.294509 2.827340 2.172086 3.299616 5.438273 5.806772 1.104844 3.765954 6.783205 6.996951 3.548994 6.321927 6.590806 1.765370 1.796444 0.000000 4.436118 2.131400 7.248632 3.037067 4.344413 3.091825 5.150701 5.062830 2.733190 3.888130 4.926272 3.202229 6.581238 4.439464 1.105881 5.438182 6.016395 5.857556 7.299785 6.790476 4.735092 5.442262 3.992007 0.000000 5.733530 2.050220 8.308685 3.915606 5.509921 4.145192 6.166190 6.392643 3.332865 4.315514 5.626596 4.337691 7.675926 4.351683 1.100284 6.952441 7.212393 6.449784 8.247211 8.067039 4.273121 5.418878 3.822066 1.809414 0.000000 4.230788 2.138265 7.922572 2.166076 4.569757 3.156927 5.544720 5.140520 2.940086 4.292097 5.388124 2.841570 7.012938 4.870010 1.099069 5.794166 5.876979 6.383536 7.514124 7.246996 4.789538 5.958022 4.694772 1.799985 1.820590 0.000000 5.857846 6.277080 0.991243 7.215582 3.780866 4.846014 2.658670 4.558166 5.028956 4.234669 2.998988 6.023967 2.021900 5.138597 7.215666 4.346391 4.928286 2.765432 2.869944 2.452897 6.063894 4.846636 5.597764 6.845800 7.999108 7.724706 0.000000 0.7790964 0.5175620 0.3204246 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6091 LenP2D= 20685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.89D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -726.041196991141 -725.985470228797 0.055726762344 -726.213750157956 -0.228279929159 -726.182479583530 0.031270574426 -726.294643528209 -0.112163944679 -726.317109390412 -0.022465862203 -726.317656251466 -0.000546861054 -726.317791506811 -0.000135255346 -726.317801358259 -0.000009851447 -726.317903010078 -0.000101651819 -726.317902985193 0.000000024885 -726.317903340525 -0.000000355333 -726.317903408141 -0.000000067616 -726.317903427124 -0.000000018983 -726.317903428266 -0.000000001142 -726.317903428399 -0.000000000133 -726.317903428436 -0.000000000038 -726.317903428397 0.000000000039 -726.317903428 18 7.243392143791e+02 -3.735909190007e+03 1.266443585720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.04998066e-01 -1.17521797e+00 3.36614150e-01 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 8 8 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 0.007613467 0.054075907 0.002362563 -0.024032951 -0.004854326 -0.024672001 0.026501685 -0.014319701 0.023248974 -0.042323829 0.026708349 0.003167258 0.009566972 -0.018094246 -0.003259164 -0.003031527 0.005524612 0.002589300 0.012479250 -0.007999283 -0.009700092 0.002379253 0.004962271 -0.001786002 0.011959322 -0.001616106 0.004180489 0.008170496 -0.024051594 -0.002162551 -0.005267293 0.002402917 -0.001668386 0.005349447 -0.030972261 -0.001866133 -0.001185386 0.002745206 -0.018080383 -0.002631299 -0.006277715 -0.005172470 -0.009294197 0.000673926 0.013658265 0.005442229 0.006087626 0.004236904 0.005424868 0.005428519 -0.003758974 0.002355195 -0.004343381 -0.000694834 0.003381908 -0.004895188 0.002062399 0.000714450 0.009086014 -0.009093625 -0.007116789 0.000333944 0.000221583 0.004366447 -0.003478734 0.000568023 -0.004720821 -0.005242047 0.005391907 0.002411183 -0.007768745 0.006450344 -0.003865559 0.000756396 -0.003500471 0.001268844 0.006144917 0.005256028 -0.005915366 0.008982724 0.012021049 0.054075907 0.012431685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -726.348994110874 -726.349019345737 -0.000025234864 -726.349018462175 0.000000883563 -726.349019621422 -0.000001159247 -726.349019660888 -0.000000039467 -726.349019681152 -0.000000020263 -726.349019682050 -0.000000000898 -726.349019682166 -0.000000000116 -726.349019682155 0.000000000011 -726.349019682175 -0.000000000020 -726.349019682 10 7.229910933920e+02 -3.680177807595e+03 1.239574018212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807815 -18.804104 -18.775526 -18.762512 -10.035466 -9.990572 -9.977539 -9.966601 -9.944797 -9.942939 -9.941181 -9.932626 -9.932306 -9.923821 -9.897268 -1.008951 -0.978957 -0.944078 -0.942207 -0.807543 -0.737926 -0.721459 -0.676517 -0.661972 -0.637730 -0.608986 -0.579958 -0.544539 -0.513323 -0.484643 -0.468115 -0.462254 -0.451382 -0.442023 -0.417311 -0.415569 -0.404872 -0.398949 -0.385644 -0.377407 -0.372120 -0.369890 -0.365352 -0.339241 -0.337932 -0.330866 -0.313319 -0.299775 -0.293386 -0.275037 -0.257059 -0.245415 -0.237365 -0.229863 -0.207655 -0.089180 -0.054603 -0.009033 0.024722 0.035726 0.037500 0.073247 0.084793 0.097859 0.104241 0.108703 0.115633 0.117874 0.131676 0.140958 0.151061 0.159414 0.162382 0.165450 0.173340 0.180494 0.181982 0.187651 0.201013 0.211680 0.217591 0.225863 0.236636 0.244852 0.248326 0.254296 0.257979 0.278706 0.288596 0.292433 0.298985 0.301621 0.304536 0.324568 0.328735 0.346512 0.359955 0.364981 0.367461 0.379370 0.392143 0.399485 0.416637 0.417947 0.434487 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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|26 H 1S|2S|27 H 1S|2S 1.13248 0.85920 0.96012 0.89225 0.95913 1.16306 1.27139 0.14659 0.37375 0.46368 1.13229 0.85942 0.94179 0.89744 0.99404 1.22471 1.21792 0.18452 0.39155 0.41792 1.13238 0.85947 0.94940 0.90541 1.22766 1.16814 1.03452 0.47799 0.42536 0.25129 1.13252 0.85915 0.97530 0.86108 1.06295 1.28823 1.02928 0.22299 0.42970 0.37339 1.17434 0.81375 0.74976 0.46930 0.91748 0.90170 0.78261 -0.08759 -0.04563 0.21275 1.17423 0.81389 0.73945 0.48219 0.90785 0.89180 0.84510 -0.10232 0.02145 0.28300 1.17432 0.81389 0.74757 0.42270 0.89791 0.91520 0.79689 -0.11585 -0.09917 0.21240 1.17435 0.81411 0.74287 0.65984 0.76041 0.87277 0.97896 0.09651 0.10163 0.22073 1.17444 0.81377 0.76958 0.37352 0.77748 0.94060 0.80792 -0.00748 0.11326 0.17909 1.17438 0.81393 0.75521 0.39543 0.91092 0.89863 0.77497 -0.17871 -0.15283 0.20841 1.17439 0.81392 0.75128 0.57983 0.92636 0.93552 0.74877 0.16627 0.23191 0.23970 1.17462 0.81384 0.80000 0.24210 0.84526 0.85764 0.74492 0.03829 0.15674 0.15772 1.17437 0.81417 0.73784 0.66798 0.84753 0.83207 0.92050 0.11047 0.12412 0.21491 1.17418 0.81431 0.72312 0.72813 0.93780 0.86383 0.93329 0.22498 0.15823 0.23808 1.17437 0.81429 0.75149 0.69851 0.82353 0.92319 0.88185 0.13268 0.16536 0.15875 0.50950 0.24897 0.50935 0.24606 0.51224 0.20785 0.51284 0.24344 0.51618 0.28446 0.50608 0.24722 0.51184 0.27000 0.50624 0.25448 0.51191 0.27201 0.51373 0.25767 0.50520 0.20494 0.48853 0.17111 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 27 O O 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 -0.221635 -0.261594 -0.431621 -0.234590 0.111535 -0.056652 0.234137 -0.422189 0.057812 0.399657 -0.567957 0.168873 -0.443949 -0.795960 -0.524010 0.241526 0.244587 0.279907 0.243721 0.199365 0.246702 0.218157 0.239278 0.216087 0.228595 0.289862 0.340358 0.00000 7.36559568e-01 -8.34163214e-01 6.75571065e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8721 -2.1202 1.7171 3.3089 -92.9736 -95.0051 -83.0846 14.5274 -1.4244 -1.7620 -2.6192 -4.6507 7.2699 14.5274 -1.4244 -1.7620 -65.4563 -14.4288 -7.6983 27.0193 21.6667 19.7717 6.4873 11.7418 -4.1713 -4.0571 -2597.0031 -1804.4208 -162.3892 243.8785 70.3882 139.0926 -5.3488 90.3375 -11.3956 -742.2565 -357.6456 -306.2480 -32.6812 36.2774 15.2845 0 -726.3490197 5.084E-9 5.306E-5 -1.947286,-3.4576791,5.4049651,10.8007875,-1.0590323,-1.3100164 C01 [X(C11H12O4)] 0.7365596 -0.8341632 0.6755711 @ -0.000129730 -0.000004887 -0.000035954 -0.000194549 0.000067419 0.000026587 -0.000029601 0.000015203 -0.000009304 -0.000092138 0.000006562 -0.000000651 0.000031373 0.000019379 0.000016917 -0.000069121 -0.000058310 0.000046160 -0.000043116 -0.000046110 -0.000011877 0.000104125 -0.000032910 -0.000060216 0.000155533 0.000068924 -0.000010504 0.000008534 -0.000089801 -0.000006752 -0.000039581 0.000037698 0.000029206 0.000126902 0.000048944 0.000003759 0.000084448 -0.000001705 -0.000003484 -0.000000058 0.000019124 -0.000033777 0.000177765 -0.000123754 -0.000033253 -0.000027933 0.000004541 0.000014942 -0.000012216 0.000008627 0.000012944 0.000022496 0.000002686 0.000001175 -0.000005259 0.000014752 -0.000004260 -0.000023675 0.000005121 0.000010902 -0.000008288 0.000005342 0.000030721 0.000013173 0.000001351 0.000001259 0.000014426 -0.000013473 0.000026656 -0.000016658 0.000010162 -0.000006115 -0.000028121 0.000007966 0.000001698 -0.000036218 0.000017668 -0.000021736 0.000017488 0.000009484 0.000014957 196.11529999999993 AuxInfo=1/0/N:14,15,11,13,8,10,7,5,6,9,12,3,4,2,1/CRV:3.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OOOO1C3C3C3CC3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s2s6;s9;s7s10;s1s4s6;s3s7;s10;s2;s8;s8;s11;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000178651 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:14,15,11,13,8,10,7,5,6,9,12,3,4,2,1/CRV:3.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OOOO1C3C3C3CC3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s2s6;s9;s7s10;s1s4s6;s3s7;s10;s2;s8;s8;s11;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5360.inp" -scrdir="/scratch/" chk=000178651-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 000178651 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 16 16 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 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 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 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| 0.000158 0.000055 0.103129 0.020711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.105299e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 991.2637073383 174 408 174 55 55 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 27 27 27 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 0 196.11529999999993 AuxInfo=1/0/N:14,15,11,13,8,10,7,5,6,9,12,3,4,2,1/CRV:3.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OOOO1C3C3C3CC3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s2s6;s9;s7s10;s1s4s6;s3s7;s10;s2;s8;s8;s11;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.615362 0.000000 5.866537 6.455962 0.000000 2.315660 3.403249 7.307605 0.000000 2.375068 3.786171 3.744190 3.586651 0.000000 2.359618 2.528320 4.918486 2.508859 1.422694 0.000000 3.748490 4.267109 2.495218 4.890282 1.402640 2.478257 0.000000 1.480664 4.918573 4.487793 3.553843 1.515118 2.391500 2.627724 0.000000 3.763292 1.388911 5.150025 3.291096 2.463028 1.425892 2.885453 3.742552 0.000000 4.758880 2.361879 4.304986 4.679601 2.818491 2.459619 2.486125 4.317453 1.434530 0.000000 4.723821 3.666894 2.930083 5.294144 2.405127 2.810367 1.421629 3.865019 2.455957 1.409676 0.000000 1.431276 3.276443 6.092378 1.245316 2.362981 1.491673 3.706875 2.385722 2.664106 3.905325 4.273486 0.000000 4.567429 5.786936 1.471137 6.137717 2.562668 3.882129 1.521612 3.160440 4.406936 3.873339 2.560383 4.906620 0.000000 6.194067 2.732478 5.241248 5.775817 4.332641 3.845697 3.871429 5.829666 2.545898 1.514160 2.547780 5.199700 5.104919 0.000000 4.639121 1.481147 7.497289 2.931840 4.489187 3.106260 5.263423 5.304536 2.506823 3.705195 4.904219 3.249950 6.762502 4.109450 0.000000 2.103841 5.596809 4.423538 4.234521 2.203123 3.139882 3.054963 1.105929 4.426528 4.918419 4.350512 3.123420 3.278745 6.414049 5.873846 0.000000 2.096015 5.645931 4.645747 4.178521 2.203810 3.164974 3.015894 1.104948 4.452395 4.903703 4.308590 3.107836 3.207862 6.396242 6.133588 1.800804 0.000000 5.755071 4.525515 2.605721 6.385755 3.395595 3.906132 2.166473 4.776022 3.445690 2.164435 1.095783 5.365958 2.741046 2.745643 5.827579 5.172338 5.114688 0.000000 5.021175 6.276234 2.033705 6.583658 3.152167 4.421774 2.180902 3.646920 4.918548 4.331769 3.031556 5.389182 1.104810 5.479526 7.344883 3.946014 3.371601 3.068017 0.000000 4.226596 6.296252 2.135232 6.103545 2.698936 4.110547 2.176388 2.751696 4.915910 4.643178 3.453120 4.861533 1.111448 5.979636 7.084823 2.575631 2.759736 3.777298 1.788586 0.000000 6.510395 2.754463 6.049583 5.839214 4.842530 4.203338 4.513292 6.286501 2.877931 2.172342 3.267228 5.419942 5.774019 1.105319 4.153164 7.005465 6.757576 3.495431 5.993810 6.664338 0.000000 6.916551 3.823258 4.908664 6.745497 4.835749 4.628055 4.066235 6.349931 3.466850 2.169062 2.645683 6.059686 5.045933 1.102791 5.189147 6.865578 6.843699 2.379251 5.357123 6.018187 1.792567 0.000000 6.524696 2.640725 5.871651 5.890444 4.843171 4.186410 4.531513 6.294509 2.827340 2.172087 3.299616 5.438274 5.806772 1.104844 3.765954 6.783206 6.996952 3.548993 6.321927 6.590806 1.765370 1.796443 0.000000 4.436118 2.131399 7.248632 3.037067 4.344412 3.091825 5.150700 5.062830 2.733189 3.888130 4.926272 3.202229 6.581238 4.439464 1.105882 5.438182 6.016395 5.857555 7.299785 6.790476 4.735093 5.442262 3.992007 0.000000 5.733529 2.050219 8.308685 3.915606 5.509921 4.145192 6.166190 6.392642 3.332864 4.315514 5.626596 4.337691 7.675926 4.351682 1.100284 6.952441 7.212393 6.449783 8.247211 8.067039 4.273121 5.418877 3.822066 1.809414 0.000000 4.230787 2.138265 7.922572 2.166076 4.569757 3.156927 5.544719 5.140519 2.940085 4.292096 5.388123 2.841570 7.012938 4.870010 1.099069 5.794166 5.876979 6.383535 7.514124 7.246996 4.789538 5.958021 4.694772 1.799985 1.820590 0.000000 5.857845 6.277080 0.991243 7.215581 3.780866 4.846014 2.658670 4.558165 5.028956 4.234669 2.998988 6.023968 2.021899 5.138598 7.215667 4.346391 4.928286 2.765432 2.869944 2.452896 6.063895 4.846637 5.597764 6.845800 7.999108 7.724706 0.000000 C11H12O4 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 0 196.11529999999993 AuxInfo=1/0/N:14,15,11,13,8,10,7,5,6,9,12,3,4,2,1/CRV:3.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OOOO1C3C3C3CC3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s2s6;s9;s7s10;s1s4s6;s3s7;s10;s2;s8;s8;s11;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7790965 0.5175620 0.3204246 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= 6555 NPrTT= 33762 LenC2= 6091 LenP2D= 20685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.89D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -726.087100673305 -726.000187188184 0.086913485121 -726.239161181847 -0.238973993663 -726.205142604388 0.034018577459 -726.317531287980 -0.112388683593 -726.348228825313 -0.030697537333 -726.348579729449 -0.000350904136 -726.348844078336 -0.000264348887 -726.348864384781 -0.000020306445 -726.348865327675 -0.000000942893 -726.348969254142 -0.000103926467 -726.348969412549 -0.000000158408 -726.348969375871 0.000000036679 -726.348969491089 -0.000000115218 -726.348969509143 -0.000000018054 -726.348969509616 -0.000000000473 -726.348969509696 -0.000000000080 -726.348969509672 0.000000000024 -726.348969509706 -0.000000000035 -726.348969510 19 7.229912875458e+02 -3.680178303851e+03 1.239574339457e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595585. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.79D-15 1.19D-09 XBig12= 3.88D+02 1.09D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 1.65D+02 2.02D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 5.52D-01 6.96D-02. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 2.02D-04 1.40D-03. 59 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 3.83D-08 2.77D-05. 9 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 4.28D-12 2.17D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 1.23D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 394 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.105 5.929 153.251 2.809 -0.433 74.298 352.103 14.941 290.832 1.338 -4.513 119.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1396.300S 2017-09-13T10:01:23.000+02:00 -18.80782 -18.80409 -18.77553 -18.76249 -10.03545 -9.99057 -9.97753 -9.96660 -9.94479 -9.94293 -9.94118 -9.93262 -9.93230 -9.92382 -9.89727 -1.00895 -0.97895 -0.94407 -0.94221 -0.80754 -0.73792 -0.72146 -0.67651 -0.66197 -0.63773 -0.60898 -0.57995 -0.54453 -0.51332 -0.48464 -0.46811 -0.46225 -0.45138 -0.44202 -0.41731 -0.41557 -0.40487 -0.39895 -0.38564 -0.37741 -0.37212 -0.36989 -0.36535 -0.33924 -0.33793 -0.33087 -0.31332 -0.29977 -0.29339 -0.27503 -0.25706 -0.24541 -0.23736 -0.22985 -0.20765 -0.08918 -0.05460 -0.00903 0.02475 0.03573 0.03751 0.07325 0.08479 0.09786 0.10424 0.10875 0.11564 0.11788 0.13168 0.14097 0.15107 0.15942 0.16240 0.16547 0.17335 0.18050 0.18201 0.18767 0.20101 0.21177 0.21759 0.22587 0.23664 0.24487 0.24831 0.25430 0.25796 0.27870 0.28863 0.29244 0.29898 0.30161 0.30451 0.32457 0.32874 0.34652 0.35996 0.36498 0.36747 0.37939 0.39212 0.39954 0.41664 0.41796 0.43449 0.43504 0.45404 0.46528 0.46660 0.48771 0.49362 0.51075 0.54717 0.57434 0.57886 0.62438 0.63381 0.65988 0.68383 0.70362 0.71092 0.74542 0.76557 0.78183 0.80360 0.81551 0.83549 0.84181 0.85089 0.86199 0.88012 0.88540 0.89803 0.91044 0.93442 0.94728 0.98837 1.03584 1.04158 1.05770 1.07086 1.08151 1.09189 1.09472 1.11579 1.13426 1.15170 1.17098 1.17421 1.19720 1.21461 1.26080 1.29095 1.33540 1.37473 1.60250 1.64700 1.74366 1.75934 22.26247 22.49006 22.51452 22.53210 22.55748 22.58105 22.61024 22.63518 22.68743 22.71512 22.81266 41.46034 41.49311 41.54641 41.55963 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 27 O O 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 -0.221628 -0.261617 -0.431605 -0.234654 0.111606 -0.056708 0.233985 -0.422198 0.057761 0.399818 -0.567840 0.168932 -0.443963 -0.795963 -0.523959 0.241512 0.244559 0.279871 0.243746 0.199358 0.246708 0.218172 0.239297 0.216079 0.228567 0.289812 0.340352 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 O O O O C C C C C C C C C C C -0.221628 -0.261617 -0.091253 -0.234654 0.111606 -0.056708 0.233985 0.063874 0.057761 0.399818 -0.287970 0.168932 -0.000859 -0.091785 0.210498 0.00000 -8.37538254e-01 6.85802604e-01 7.23096253e-01 1.75104696e+02 5.92857852e+00 1.53251265e+02 2.80938684e+00 -4.33240684e-01 7.42980421e+01 -11.7869 -5.5259 0.0005 0.0006 0.0010 6.3159 47.7262 62.1088 91.1779 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 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|A|A|A 47.7172 62.1027 91.1648 106.7782 131.6245 135.1114 155.9750 174.5407 200.3851 233.3656 258.0324 267.3868 296.7031 302.3352 365.3925 385.6513 434.9502 459.1194 489.2718 501.2319 583.2823 598.9473 631.8555 670.4154 694.2687 699.6428 760.8825 862.0402 881.3870 908.6724 940.8532 961.1624 968.9095 985.8736 994.4369 1006.3185 1040.1137 1051.3824 1094.0207 1115.8819 1141.2248 1157.0677 1165.4862 1227.4165 1237.2546 1286.9744 1305.4813 1313.9530 1363.7363 1388.5821 1400.8893 1408.3275 1429.6815 1453.7009 1455.4332 1460.5093 1468.3064 1470.2521 1472.9228 1485.0116 1589.2024 1618.4070 1683.0355 2948.8053 2987.6278 2991.0201 2999.9970 3043.2681 3054.1150 3066.3029 3096.6418 3105.7041 3142.4603 3144.0533 3554.2082 4.0108 3.4389 3.0927 2.7041 2.5754 1.2033 1.7379 3.5139 3.0004 3.3537 3.3028 3.5732 3.2692 2.8431 2.2356 2.2943 5.3974 6.0187 4.3143 5.1930 6.3347 3.9778 5.4593 5.0047 6.2120 7.5995 6.2452 6.8676 5.7086 1.3858 4.1436 2.2300 6.0686 4.5089 1.9483 2.1362 2.5020 1.5438 4.3305 1.2474 1.0732 1.3603 1.1777 1.6679 3.5434 8.0986 1.3442 1.4607 1.4125 3.0086 1.5434 2.6102 1.7003 1.0517 1.0496 1.1153 1.5955 1.0887 1.0696 1.4422 8.5248 7.3914 11.8086 1.0681 1.0366 1.0333 1.0579 1.0936 1.1062 1.0965 1.1007 1.0988 1.0913 1.1062 1.0661 0.0054 0.0078 0.0151 0.0182 0.0263 0.0129 0.0249 0.0631 0.0710 0.1076 0.1296 0.1505 0.1696 0.1531 0.1759 0.2010 0.6016 0.7475 0.6085 0.7687 1.2698 0.8407 1.2842 1.3253 1.7642 2.1917 2.1302 3.0068 2.6128 0.6741 2.1611 1.2138 3.3567 2.5821 1.1352 1.2746 1.5948 1.0054 3.0538 0.9151 0.8235 1.0730 0.9425 1.4805 3.1959 7.9031 1.3497 1.4858 1.5478 3.4179 1.7845 3.0502 2.0476 1.3094 1.3100 1.4016 2.0267 1.3865 1.3672 1.8739 12.6851 11.4065 19.7076 5.4722 5.4513 5.4465 5.6098 5.9676 6.0792 6.0743 6.2186 6.2447 6.3493 6.4425 7.9351 3.5552 9.8913 3.1157 3.2089 0.6988 0.3772 2.7259 2.6402 6.5782 9.9338 9.4538 3.7878 2.0719 12.2584 88.3036 88.9583 7.7293 3.7438 10.6846 1.7005 5.3160 1.8755 2.4699 16.2534 1.4267 2.5373 6.8227 72.3247 14.2067 20.9673 87.1937 33.2053 20.6573 23.9209 13.2496 11.5971 92.6800 7.3691 63.7827 3.3552 2.5031 2.7057 36.4454 6.7903 66.8206 105.1486 13.9760 10.2790 38.3233 12.0780 10.9019 11.0208 21.6008 30.6015 10.4422 17.6785 56.8815 2.6172 41.0491 67.7666 30.0328 42.5339 396.1102 54.1438 23.3938 60.1229 31.0622 17.3644 9.5885 14.1368 16.8702 36.3870 3.7445 3.7762 8.1308 8 8 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 -0.02 0.01 -0.02 0.00 -0.01 0.02 0.10 -0.11 0.32 -0.01 0.00 0.09 -0.02 0.01 -0.08 -0.01 0.01 -0.03 -0.01 0.02 -0.10 -0.02 0.01 -0.09 0.00 0.00 -0.03 0.01 0.01 -0.09 0.01 0.02 -0.11 -0.01 0.00 0.02 -0.01 0.05 -0.08 0.03 0.01 -0.11 -0.06 0.00 0.15 -0.07 0.01 -0.11 0.02 0.02 -0.11 0.02 0.03 -0.11 -0.16 0.37 -0.04 0.01 -0.07 -0.36 0.06 -0.02 -0.10 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