Gaussian 09 GINC-KIMIK2101 CBGUSER 000007137 EM64L-G09RevD.01 14-Apr-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 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,13,11,10,8,9,7,12,4,6,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:29OOO1C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s4s5;s4;s6s8;s4;s10;s2s3;s1;s11;s12;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31545.inp" -scrdir="/scratch/" chk=000007137.chk nprocshared=8 mem=21GB #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 000007137 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 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 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 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 R29 1 1 2 2 3 4 4 4 5 5 6 7 8 8 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 5 13 6 12 12 7 8 10 6 7 9 16 9 17 18 11 19 14 20 15 21 22 23 24 25 26 27 28 29 1.3624 1.4263 1.3623 1.404 1.2238 1.395 1.3949 1.4544 1.3949 1.3949 1.3948 1.0865 1.3947 1.0874 1.0868 1.3524 1.0882 1.4942 1.0858 1.5 1.0945 1.0945 1.0934 1.0943 1.0943 1.0945 1.0927 1.0937 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 8 1 1 6 2 2 5 4 4 5 4 4 9 6 6 8 4 4 11 10 10 14 2 2 3 1 1 1 21 21 22 11 11 11 24 24 25 12 12 12 27 27 28 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 12 8 10 10 6 7 7 5 9 9 5 16 16 9 17 17 8 18 18 11 19 19 14 20 20 3 15 15 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 117.0216 114.074 119.9997 120.0073 119.993 120.5359 119.4657 119.9984 120.5431 119.4512 120.0057 119.9903 122.1614 117.836 120.0082 121.0444 118.9474 119.9977 120.3932 119.609 125.8806 115.805 118.3107 124.038 121.2349 114.7138 125.7996 109.9895 124.2108 110.6087 110.5067 108.2536 110.101 108.6416 108.6655 109.9239 109.8986 112.2192 108.3548 108.1824 108.1603 109.709 109.3806 109.7246 108.6385 110.6702 108.689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 5 5 5 12 12 6 6 8 8 10 10 7 7 10 10 7 7 8 8 1 1 7 7 1 1 6 6 2 2 5 5 4 4 17 17 4 4 19 19 10 10 10 20 20 20 2 2 2 3 3 3 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 5 13 13 13 6 6 12 12 7 7 7 7 8 8 8 8 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 6 7 21 22 23 5 9 3 15 5 16 5 16 9 17 9 17 11 19 11 19 2 9 2 9 4 16 4 16 8 18 8 18 6 18 6 18 14 20 14 20 24 25 26 24 25 26 27 28 29 27 28 29 -90.0104 89.9598 60.7813 -61.4043 179.7037 -90.068 90.0003 -0.1047 -179.9987 -0.0037 178.6924 -179.9577 -1.2616 0.0009 179.9186 179.9549 -0.1274 -20.0436 160.6722 160.0024 -19.2818 0.0429 179.9742 -179.9271 0.0043 -179.9692 1.2791 0.0011 -178.7506 179.9251 0.0153 -0.0071 -179.9168 0.0045 179.9149 -179.9149 -0.0044 -179.5625 -0.9599 -0.2945 178.308 119.9191 -120.91 -0.5181 -58.7655 60.4054 -179.2027 -60.4673 -179.5382 61.3198 119.6367 0.5658 -118.5762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6349 LenP2D= 21040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.21D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00241 0.00286 0.00419 0.00925 0.01468 0.01645 0.01772 0.01933 0.02074 0.02117 0.02126 0.02161 0.02163 0.02212 0.02222 0.02378 0.02692 0.02767 0.04339 0.06824 0.07138 0.07284 0.07338 0.09948 0.10778 0.13213 0.15495 0.15821 0.15891 0.15990 0.16003 0.16015 0.16027 0.16035 0.16074 0.16095 0.16171 0.16393 0.16496 0.19531 0.20143 0.21554 0.22052 0.22766 0.23458 0.24034 0.24428 0.25751 0.26195 0.27668 0.29668 0.32662 0.32926 0.34009 0.34263 0.34306 0.34311 0.34328 0.34436 0.34506 0.34566 0.34677 0.35073 0.35108 0.35253 0.35366 0.35574 0.36961 0.38707 0.40571 0.42419 0.43507 0.45787 0.46589 0.46886 0.48452 0.50026 0.53744 0.55219 0.92590 RFO step: Lambda=-1.50020598D-08. 1 2 0.00075795 0.00000044 0.00000039 0.00000006 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 R29 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 2.66210 2.79333 2.70228 2.69363 2.34845 2.68728 2.68928 2.79148 2.69084 2.66098 2.66120 2.06784 2.66164 2.07114 2.06507 2.57726 2.07976 2.85232 2.07937 2.85682 2.08461 2.09256 2.07988 2.09395 2.09400 2.08670 2.08677 2.07737 2.08484 2.03617 2.11046 2.05713 2.15150 2.07454 2.15108 2.04877 2.08110 2.04862 2.13530 2.09860 2.12128 2.12084 2.04104 2.11792 2.08320 2.08202 2.09007 2.08930 2.10357 2.22168 2.00713 2.05436 2.17456 2.08709 2.02152 2.16381 1.89774 2.22162 1.94180 1.92449 1.83319 1.91874 1.92752 1.91657 1.94071 1.93916 1.94834 1.85892 1.88666 1.88658 1.91643 1.91428 1.92575 1.91153 1.87511 1.92037 -1.07794 2.13605 1.07610 -1.05758 -3.12137 -2.29962 0.88117 -0.03079 3.10668 0.01527 -3.13313 -3.13288 0.00190 -0.01600 3.13520 3.13185 -0.00013 0.03153 -3.11529 -3.11669 0.01968 0.09249 -3.08743 -3.12278 -0.01952 3.07436 -0.06071 0.00216 -3.13292 3.12018 -0.04514 0.01888 3.13674 -0.00083 -3.11850 3.13116 0.01349 3.13726 0.00126 0.00102 -3.13499 2.12031 -2.09558 0.01178 -1.02668 1.04062 -3.13521 -1.12139 3.06046 0.94224 2.01590 -0.08544 -2.20366 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00005 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00003 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00005 -0.00001 0.00000 0.00002 -0.00002 -0.00009 0.00004 0.00005 -0.00001 0.00004 -0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00007 0.00009 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00003 0.00001 0.00005 -0.00016 0.00013 -0.00029 -0.00027 0.00027 0.00025 0.00026 0.00055 0.00043 -0.00023 -0.00035 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00003 0.00003 -0.00004 0.00008 -0.00006 0.00006 -0.00005 -0.00003 -0.00002 0.00000 0.00007 0.00011 -0.00006 -0.00002 0.00003 -0.00002 0.00005 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00014 0.00013 0.00013 0.00012 0.00011 0.00011 0.00122 0.00117 0.00098 0.00110 0.00105 0.00086 0.00001 -0.00008 -0.00001 0.00002 0.00000 0.00003 -0.00004 -0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00005 0.00003 -0.00003 0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00004 0.00000 -0.00005 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00006 0.00006 -0.00004 -0.00001 -0.00004 0.00008 -0.00020 -0.00018 -0.00071 -0.00074 -0.00073 0.00045 0.00040 0.00009 0.00018 0.00000 0.00007 0.00004 0.00010 -0.00002 0.00002 -0.00006 -0.00001 0.00043 0.00042 0.00047 0.00046 -0.00002 0.00002 -0.00004 0.00000 -0.00001 -0.00007 0.00001 -0.00005 0.00002 0.00006 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00005 0.00007 0.00005 0.00008 0.00006 -0.00027 -0.00027 -0.00026 -0.00024 -0.00025 -0.00024 -0.00029 -0.00028 -0.00040 -0.00020 -0.00019 -0.00030 0.00005 -0.00009 -0.00007 -0.00002 -0.00001 0.00005 -0.00004 -0.00002 0.00005 -0.00006 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00006 -0.00004 -0.00001 -0.00004 0.00001 0.00001 -0.00003 0.00002 -0.00012 0.00007 0.00005 0.00001 0.00001 -0.00002 -0.00005 0.00000 0.00005 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00007 0.00009 0.00003 0.00002 0.00006 0.00001 -0.00007 -0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00012 0.00009 -0.00003 0.00005 -0.00020 0.00021 -0.00049 -0.00045 -0.00044 -0.00049 -0.00046 0.00100 0.00083 -0.00014 -0.00017 -0.00001 0.00004 0.00004 0.00008 -0.00001 0.00001 -0.00006 -0.00004 0.00045 0.00044 0.00050 0.00049 -0.00007 0.00010 -0.00010 0.00006 -0.00006 -0.00010 -0.00001 -0.00006 0.00009 0.00016 -0.00008 -0.00001 0.00006 -0.00002 0.00004 -0.00004 0.00005 0.00004 0.00006 0.00006 -0.00013 -0.00014 -0.00013 -0.00013 -0.00014 -0.00013 0.00093 0.00088 0.00059 0.00090 0.00086 0.00056 2.66214 2.79324 2.70222 2.69361 2.34845 2.68733 2.68924 2.79147 2.69089 2.66092 2.66115 2.06784 2.66168 2.07114 2.06507 2.57726 2.07976 2.85231 2.07937 2.85682 2.08462 2.09256 2.07990 2.09396 2.09400 2.08670 2.08683 2.07733 2.08482 2.03614 2.11046 2.05714 2.15147 2.07455 2.15096 2.04884 2.08116 2.04863 2.13532 2.09858 2.12123 2.12084 2.04109 2.11794 2.08320 2.08200 2.09005 2.08931 2.10358 2.22167 2.00714 2.05436 2.17456 2.08708 2.02153 2.16379 1.89767 2.22171 1.94183 1.92451 1.83325 1.91876 1.92746 1.91651 1.94072 1.93915 1.94835 1.85891 1.88665 1.88659 1.91631 1.91437 1.92572 1.91158 1.87491 1.92058 -1.07843 2.13560 1.07566 -1.05807 -3.12183 -2.29863 0.88200 -0.03093 3.10651 0.01527 -3.13310 -3.13284 0.00198 -0.01602 3.13520 3.13179 -0.00017 0.03198 -3.11485 -3.11619 0.02017 0.09243 -3.08734 -3.12288 -0.01946 3.07431 -0.06081 0.00214 -3.13298 3.12026 -0.04498 0.01879 3.13674 -0.00077 -3.11851 3.13120 0.01346 3.13731 0.00130 0.00107 -3.13493 2.12018 -2.09571 0.01165 -1.02681 1.04048 -3.13534 -1.12046 3.06134 0.94282 2.01680 -0.08458 -2.20310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.003490 0.000758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.283724e-08 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 R29 1 1 2 2 3 4 4 4 5 5 6 7 8 8 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 5 13 6 12 12 7 8 10 6 7 9 16 9 17 18 11 19 14 20 15 21 22 23 24 25 26 27 28 29 1.4087 1.4782 1.43 1.4254 1.2427 1.422 1.4231 1.4772 1.4239 1.4081 1.4082 1.0943 1.4085 1.096 1.0928 1.3638 1.1006 1.5094 1.1004 1.5118 1.1031 1.1073 1.1006 1.1081 1.1081 1.1042 1.1043 1.0993 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 7 8 1 1 6 2 2 5 4 4 5 4 4 9 6 6 8 4 4 11 10 10 14 2 2 3 1 1 1 21 21 22 11 11 11 24 24 25 12 12 12 27 27 28 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 12 8 10 10 6 7 7 5 9 9 5 16 16 9 17 17 8 18 18 11 19 19 14 20 20 3 15 15 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 116.664 120.9202 117.865 123.2717 118.8623 123.2478 117.386 119.2384 117.3773 122.3438 120.2407 121.5404 121.5154 116.9431 121.3481 119.3585 119.2911 119.752 119.7081 120.5258 127.2932 115.0 117.7062 124.5934 119.5816 115.8243 123.9774 108.7326 127.2896 111.2567 110.265 105.0343 109.9359 110.4388 109.8113 111.1944 111.1054 111.6318 106.5083 108.0978 108.0932 109.8034 109.6799 110.3373 109.5225 107.4361 110.029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 5 5 5 12 12 6 6 8 8 10 10 7 7 10 10 7 7 8 8 1 1 7 7 1 1 6 6 2 2 5 5 4 4 17 17 4 4 19 19 10 10 10 20 20 20 2 2 2 3 3 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 5 5 13 13 13 6 6 12 12 7 7 7 7 8 8 8 8 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 6 7 21 22 23 5 9 3 15 5 16 5 16 9 17 9 17 11 19 11 19 2 9 2 9 4 16 4 16 8 18 8 18 6 18 6 18 14 20 14 20 24 25 26 24 25 26 27 28 29 27 28 -61.7615 122.3869 61.6561 -60.595 -178.8412 -131.7588 50.4873 -1.7639 177.9995 0.8751 -179.5152 -179.5008 0.1088 -0.9169 179.6335 179.442 -0.0076 1.8063 -178.4928 -178.5732 1.1277 5.2995 -176.897 -178.922 -1.1184 176.148 -3.4787 0.1236 -179.5031 178.7729 -2.5865 1.0816 179.7222 -0.0475 -178.6768 179.4024 0.7731 179.7519 0.0722 0.0582 -179.6215 121.485 -120.0677 0.6749 -58.8244 59.6229 -179.6345 -64.2506 175.3513 53.9861 115.5027 -4.8953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 192.12659999999994 AuxInfo=1/0/N:14,15,13,11,10,8,9,7,12,4,6,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:29OOO1C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s4s5;s4;s6s8;s4;s10;s2s3;s1;s11;s12;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779466 0.000000 3.620107 2.340773 0.000000 3.655648 4.151964 4.731526 0.000000 1.362380 2.394446 3.324385 2.416025 0.000000 2.394390 1.362345 2.687381 2.789661 1.394946 0.000000 2.381503 3.664088 4.316816 1.394992 1.394931 2.416085 0.000000 4.152018 3.655181 4.307725 1.394863 2.789677 2.415742 2.416081 0.000000 3.663975 2.381159 3.312792 2.415950 2.416036 1.394771 2.789885 1.394720 0.000000 4.849361 5.606356 6.038373 1.454398 3.746911 4.244059 2.467914 2.467625 3.746638 0.000000 5.206116 6.494452 6.993287 2.500002 4.359575 5.154807 2.973925 3.717161 4.896728 1.352429 0.000000 3.364442 1.404002 1.223839 4.896281 3.175012 2.321137 4.401647 4.390797 3.160244 6.311379 7.243179 0.000000 1.426265 3.404237 4.790114 4.456102 2.378220 3.232959 3.218463 4.964994 4.466516 5.562118 5.737216 4.252212 0.000000 6.665370 7.963469 8.365906 3.884468 5.849101 6.613874 4.459139 4.962076 6.240884 2.514771 1.494228 8.683021 7.159998 0.000000 4.385825 2.379303 2.410819 6.331411 4.468586 3.626871 5.782361 5.768072 4.450359 7.765208 8.674664 1.499999 4.978575 10.131621 0.000000 2.582398 4.522982 5.053146 2.177198 2.131154 3.385565 1.086533 3.414679 3.875715 2.722097 2.719700 5.191048 3.263154 4.124865 6.523648 0.000000 5.239361 4.522532 5.060585 2.166252 3.876989 3.394034 3.408504 1.087444 2.143816 2.702677 4.019411 5.193078 6.022244 5.029489 6.519739 4.328358 0.000000 4.548966 2.626256 3.499291 3.398134 3.403513 2.158747 3.876624 2.150363 1.086758 4.616160 5.834853 3.254193 5.285724 7.108293 4.332963 4.962460 2.458004 0.000000 5.755136 6.156313 6.432066 2.162725 4.562476 4.818158 3.398119 2.660375 4.042993 1.088205 2.099806 6.782601 6.535321 2.719372 8.241881 3.761548 2.456760 4.730654 0.000000 4.666084 6.338271 6.972261 2.779196 4.056754 5.068865 2.733465 4.118333 5.093645 2.128579 1.085766 7.134598 5.035263 2.183620 8.507419 2.161407 4.639028 6.109423 3.077368 0.000000 2.081143 2.973272 4.786927 4.741730 2.686242 3.079009 3.703802 4.974608 4.271539 5.953250 6.277408 4.005774 1.094520 7.721806 4.547313 3.997980 5.979551 4.925905 6.851704 5.670513 0.000000 2.079863 4.176938 5.601151 4.257570 2.689090 3.717224 3.063616 4.971120 4.749561 5.152843 5.120424 5.141566 1.094483 6.470797 5.979713 2.891647 5.980991 5.650726 6.182367 4.315611 1.794232 0.000000 2.051038 4.097330 5.235793 5.430039 3.282212 4.133741 4.119686 5.983128 5.440608 6.490474 6.568759 4.717042 1.093423 7.949165 5.235775 3.999529 7.054412 6.227899 7.485629 5.787884 1.777255 1.777492 0.000000 7.133269 8.470710 9.111843 4.497985 6.368290 7.143582 5.015440 5.541613 6.790306 3.217259 2.131814 9.314714 7.430165 1.094302 10.721682 4.648981 5.594389 7.643083 3.467778 2.523155 7.945991 6.625619 8.219625 0.000000 6.932749 8.480706 8.683616 4.505160 6.259149 7.152040 4.873211 5.680908 6.906484 3.222311 2.131496 9.093219 7.478729 1.094303 10.549226 4.352679 5.833001 7.822069 3.479324 2.532681 8.161259 6.798475 8.160306 1.774593 0.000000 7.283060 8.273636 8.563558 4.121683 6.327067 6.911324 4.964053 4.972441 6.333513 2.667320 2.160470 8.941484 7.880913 1.094531 10.411207 4.818939 4.813060 7.090972 2.411275 3.094750 8.370354 7.268417 8.725306 1.772849 1.772602 0.000000 4.147256 2.641285 3.106216 6.648241 4.528198 3.920803 5.909221 6.250178 4.965180 8.087015 8.868727 2.132994 4.491808 10.352011 1.092749 6.534055 7.096116 4.994179 8.680214 8.570109 4.028439 5.548483 4.576250 10.879030 10.740872 10.735975 0.000000 5.077946 3.319166 2.551118 7.004668 5.206817 4.438080 6.465027 6.453577 5.192839 8.399127 9.323802 2.129542 5.796826 10.752707 1.093690 7.163306 7.166185 5.047285 8.828662 9.187019 5.484622 6.819165 5.951628 11.414312 11.103334 10.999747 1.776000 0.000000 5.083792 2.648146 3.100897 6.644497 4.986437 3.925832 6.263745 5.890264 4.508661 8.080977 9.068680 2.133114 5.557930 10.513211 1.092647 7.102522 6.522875 4.151815 8.479456 8.967457 4.954738 6.500257 5.919623 11.060603 11.023493 10.730362 1.797472 1.776478 0.000000 1.2536098 0.3046158 0.2660548 -9.95805 -9.94179 -9.91163 -9.90693 -9.90269 -9.90206 -9.90194 -9.89988 -9.89599 -9.88835 -1.03865 -0.98122 -0.95877 -0.79306 -0.73473 -0.70564 -0.69408 -0.67615 -0.63412 -0.62308 -0.57852 -0.55819 -0.52178 -0.50444 -0.46849 -0.45309 -0.44257 -0.43412 -0.42165 -0.41630 -0.40846 -0.39693 -0.39231 -0.37412 -0.37359 -0.37022 -0.36044 -0.34720 -0.34470 -0.33222 -0.32820 -0.31315 -0.30893 -0.29718 -0.26963 -0.25357 -0.23226 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22.81120 41.51880 41.55214 41.57814 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V 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2.643362 3.458573 3.444123 2.168558 3.913804 2.177515 1.092787 4.674141 5.948514 2.913328 5.198066 7.210684 4.260788 5.007159 2.499826 0.000000 5.879169 6.280000 6.720976 2.183450 4.653188 4.868075 3.491596 2.641093 4.048377 1.100561 2.113522 7.025929 6.906461 2.745595 8.472973 3.896009 2.367589 4.725333 0.000000 4.752012 6.531741 7.595073 2.810536 4.168910 5.209823 2.803130 4.209586 5.226029 2.133652 1.100355 7.566461 5.822607 2.221710 8.829979 2.188054 4.711369 6.256302 3.095174 0.000000 2.141076 2.328371 4.568955 5.129527 2.777473 2.922274 4.062136 5.174147 4.248998 6.495486 7.073232 3.479935 1.103127 8.565205 3.636925 4.451277 6.200449 4.787696 7.272711 6.602671 0.000000 2.131908 3.588092 5.884852 4.700583 2.756670 3.490737 3.538757 5.131104 4.637160 5.831843 6.164695 4.950919 1.107333 7.576695 5.364932 3.610622 6.155895 5.411359 6.705984 5.586708 1.809995 0.000000 2.059220 3.864507 5.916824 5.650634 3.336247 4.108859 4.315175 6.106951 5.471533 6.826229 7.068629 4.948888 1.100626 8.503361 5.106465 4.255229 7.193131 6.210867 7.771862 6.351854 1.810036 1.806570 0.000000 7.217816 8.717842 9.672084 4.592252 6.494817 7.329875 5.101019 5.728019 7.001484 3.277927 2.171493 9.741174 8.142575 1.108070 11.066258 4.669382 5.791368 7.891386 3.528567 2.588004 8.886509 7.707361 8.726660 0.000000 7.209642 8.705816 9.321390 4.583362 6.495598 7.313947 5.108660 5.706520 6.978635 3.269407 2.170400 9.554834 8.371302 1.108100 10.939199 4.694655 5.761147 7.858190 3.514393 2.591399 9.097823 8.163609 8.900040 1.775811 0.000000 7.441954 8.445056 8.999628 4.169636 6.465155 7.015299 5.097666 5.006353 6.392434 2.692508 2.174029 9.276621 8.497928 1.104234 10.704141 4.998360 4.787904 7.138212 2.428046 3.131727 9.081292 8.191707 9.207378 1.790903 1.790873 0.000000 4.426270 2.678768 3.147187 6.811747 4.703865 4.028878 6.082146 6.336751 5.029645 8.275171 9.110672 2.153137 4.183034 10.603348 1.104269 6.732828 7.168934 4.996655 8.840314 8.817742 3.275585 5.073814 4.470549 11.178191 11.020507 10.953366 0.000000 5.747562 3.339660 2.636702 7.331250 5.646909 4.602383 6.920008 6.537951 5.166262 8.766550 9.780317 2.147836 5.674690 11.219697 1.099296 7.743067 7.154448 4.761662 9.134567 9.672340 4.726595 6.459040 6.135036 11.885730 11.665638 11.406995 1.799775 0.000000 5.051996 2.605119 3.204686 6.813528 4.988087 3.990706 6.314864 6.091025 4.697870 8.280068 9.265137 2.159141 4.615150 10.731373 1.103248 7.115923 6.788254 4.406126 8.703885 9.116988 3.547174 5.208242 5.178922 11.259658 11.301023 10.957973 1.779512 1.804540 0.000000 1.2072605 0.2851011 0.2398698 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= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6267 LenP2D= 20696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.51D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.091349343425 -690.050829549531 0.040519793894 -690.267622401056 -0.216792851526 -690.329687151201 -0.062064750145 -690.412526420946 -0.082839269744 -690.415837742102 -0.003311321156 -690.416185072189 -0.000347330087 -690.416303899335 -0.000118827146 -690.416310196779 -0.000006297444 -690.416342953062 -0.000032756283 -690.416342663343 0.000000289719 -690.416343277421 -0.000000614078 -690.416343314280 -0.000000036859 -690.416343335461 -0.000000021181 -690.416343337185 -0.000000001724 -690.416343337296 -0.000000000111 -690.416343337309 -0.000000000013 -690.416343337 17 6.881171421952e+02 -3.530864022117e+03 1.192891142754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 2818572288 MDV= 2691549791 LenX= 2691549791 LenY= 2691517666 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.64251762e-01 4.54691645e-01 -1.07035603e+00 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019462138 0.013944738 0.032112336 -0.034619664 0.005311342 -0.006329356 0.020121692 -0.009797384 0.021019327 0.017478982 0.002660254 0.004798110 0.016472107 -0.004546347 -0.005412735 0.034078023 -0.013032998 -0.006383606 -0.008181113 0.008207606 0.000349822 -0.007366160 -0.011507614 -0.004449658 0.000359091 -0.007491672 -0.002921834 0.004963158 -0.002589091 0.000038539 0.006103243 -0.004013706 0.000802820 -0.033015413 0.006564367 -0.007374607 -0.002811141 0.011059982 -0.010338481 -0.001153470 -0.001764833 0.000166862 -0.002266493 -0.000967204 0.003281424 0.002892517 0.002881563 0.002844435 0.004548377 -0.003765819 -0.000652881 -0.005706320 -0.002786877 -0.001638700 0.003962753 -0.007124093 -0.001126556 -0.005353216 0.008139913 -0.000912569 -0.003343002 -0.001655468 -0.008940797 0.008092249 0.003013828 -0.005369678 -0.002503694 0.002767532 0.004425616 0.006998243 0.004316955 -0.004294595 0.005681202 0.004128355 0.006186820 0.001219283 -0.005946944 0.000208461 -0.002580081 0.005343304 -0.005737762 -0.001487656 -0.001383443 0.003640284 -0.003121360 0.000033753 -0.007991041 0.034619664 0.009969298 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.433616574879 -690.433643594990 -0.000027020111 -690.433766130544 -0.000122535553 -690.433765813931 0.000000316612 -690.433766365586 -0.000000551654 -690.433766392578 -0.000000026992 -690.433766431856 -0.000000039278 -690.433766432484 -0.000000000628 -690.433766432588 -0.000000000104 -690.433766432619 -0.000000000031 -690.433766433 10 6.870788688488e+02 -3.481715916529e+03 1.168973939676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 2818572288 MDV= 2691549791 LenX= 2691549791 LenY= 2691517666 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 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|28 H 1S|2S|29 H 1S|2S 1.13233 0.85942 0.94208 0.90808 1.24781 1.04929 1.13093 0.38071 0.26212 0.37605 1.13235 0.85934 0.94496 0.90320 0.99624 1.22297 1.21430 0.19275 0.40479 0.43696 1.13255 0.85913 0.98022 0.85379 1.30085 1.04344 1.02897 0.40513 0.27412 0.32270 1.17439 0.81396 0.76041 0.40986 0.91286 0.90970 0.77362 -0.11800 -0.39883 0.18073 1.17442 0.81390 0.76610 0.35292 0.92920 0.78896 0.82120 -0.03390 0.01587 0.19132 1.17439 0.81398 0.76600 0.32998 0.72623 0.94989 0.86889 -0.05511 -0.03410 0.20246 1.17433 0.81396 0.74647 0.58230 0.90595 0.93313 0.79207 0.18001 0.14686 0.24813 1.17437 0.81404 0.74927 0.57066 0.91321 0.92437 0.77925 0.12754 0.13560 0.24934 1.17435 0.81403 0.75148 0.53919 0.93374 0.91646 0.77633 0.05796 0.10839 0.24009 1.17441 0.81402 0.75616 0.49825 0.90115 0.92500 0.78378 0.05299 0.17653 0.25152 1.17445 0.81413 0.75428 0.49780 0.89958 0.92214 0.75212 -0.00106 0.11234 0.22890 1.17473 0.81403 0.81405 0.23885 0.87271 0.79255 0.74524 0.07700 0.09059 0.12870 1.17438 0.81432 0.74766 0.69152 0.89459 0.90963 0.82225 0.16243 0.17286 0.13507 1.17422 0.81435 0.72528 0.71827 0.87657 0.92615 0.91970 0.14554 0.22622 0.21601 1.17417 0.81432 0.72727 0.71541 0.86315 0.94058 0.94240 0.14562 0.21542 0.21174 0.51251 0.23910 0.51525 0.25312 0.51186 0.23132 0.51647 0.25813 0.51792 0.26637 0.51057 0.24027 0.51261 0.27050 0.51399 0.25427 0.50643 0.26856 0.50624 0.26665 0.51044 0.26552 0.50223 0.24308 0.50515 0.24498 0.50294 0.24774 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 28 29 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.288814 -0.307852 -0.200908 0.581304 0.180011 0.257386 -0.523194 -0.437648 -0.312041 -0.333801 -0.154675 0.251533 -0.524701 -0.742306 -0.750098 0.248399 0.231627 0.256820 0.225396 0.215711 0.249159 0.216894 0.231740 0.225010 0.227113 0.224044 0.254691 0.249872 0.249328 0.00000 -9.90724170e-02 5.37244385e-01 -9.40466906e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2518 1.3655 -2.3904 2.7645 -66.1127 -85.1226 -93.4628 -5.9431 6.0089 1.4302 15.4534 -3.5566 -11.8968 -5.9431 6.0089 1.4302 -41.7695 1.2229 1.4149 2.7111 13.4645 -1.6793 -10.7669 2.8086 -19.9208 -3.3885 -4087.9457 -977.5345 -219.1776 11.0843 -4.4936 -57.8546 37.9213 -49.6698 39.0244 -947.4346 -851.3570 -219.7656 52.2752 5.1762 2.4222 0 -690.4337664 8.338E-9 1.346E-5 11.4892026,-2.6442495,-8.8449531,-4.4185582,4.4674519,1.0633175 C01 [X(C12H14O3)] -0.0990724 0.5372444 -0.9404669 @ -0.000028006 0.000017129 -0.000009429 -0.000020501 -0.000006755 0.000013085 0.000004092 -0.000005471 0.000002865 -0.000002674 -0.000035194 -0.000012852 0.000040768 -0.000010740 0.000001128 0.000006617 -0.000020414 -0.000013132 -0.000020416 0.000027452 0.000004563 0.000028441 0.000019379 0.000007894 -0.000027403 0.000003249 0.000002391 -0.000004092 0.000007975 0.000002103 -0.000002496 -0.000000842 0.000006047 0.000008098 0.000004209 -0.000005228 0.000021222 -0.000020280 0.000015828 -0.000001415 0.000001434 -0.000001789 -0.000027048 -0.000054050 -0.000017787 0.000002697 -0.000002463 -0.000002161 -0.000001218 0.000000199 -0.000002756 0.000007624 0.000002325 -0.000002951 0.000003340 0.000000402 -0.000005804 -0.000002361 0.000003020 0.000002026 -0.000002818 0.000003277 0.000001681 -0.000002614 0.000006373 0.000004685 -0.000007091 0.000006252 0.000000595 0.000001791 0.000003041 -0.000000473 -0.000001490 0.000002486 -0.000001266 0.000000918 0.000001477 -0.000001893 0.000003952 0.000019382 -0.000002566 0.000010345 0.000008282 0.000008152 0.000011740 0.000018867 0.000007044 192.12659999999994 AuxInfo=1/0/N:14,15,13,11,10,8,9,7,12,4,6,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:29OOO1C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s4s5;s4;s6s8;s4;s10;s2s3;s1;s11;s12;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000007137 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,13,11,10,8,9,7,12,4,6,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:29OOO1C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s4s5;s4;s6s8;s4;s10;s2s3;s1;s11;s12;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28575.inp" -scrdir="/scratch/" chk=000007137-Freq.chk nprocshared=12 mem=21GB #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 000007137 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 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 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 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| 0.000065 0.000022 0.035239 0.008348 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.752753e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 935.2293440474 178 416 178 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 29 29 29 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 0 0 192.12659999999994 AuxInfo=1/0/N:14,15,13,11,10,8,9,7,12,4,6,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:29OOO1C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s4s5;s4;s6s8;s4;s10;s2s3;s1;s11;s12;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.857564 0.000000 4.671690 2.357154 0.000000 3.728074 4.276631 5.115161 0.000000 1.408721 2.438263 4.046364 2.469814 0.000000 2.492310 1.429986 2.861669 2.847679 1.423932 0.000000 2.406703 3.729775 5.014320 1.422047 1.408128 2.443184 0.000000 4.230624 3.762787 4.226713 1.423107 2.824443 2.436302 2.437045 0.000000 3.764646 2.486511 3.003984 2.468724 2.455718 1.408244 2.821091 1.408481 0.000000 4.956484 5.753431 6.453193 1.477190 3.839929 4.324020 2.551306 2.497361 3.803064 0.000000 5.334631 6.686858 7.542651 2.546255 4.491609 5.286932 3.085632 3.791714 5.006097 1.363826 0.000000 4.012787 1.425405 1.242749 5.183950 3.618063 2.484228 4.820234 4.443702 3.092181 6.624231 7.641294 0.000000 1.478167 3.002535 5.197602 4.773752 2.457314 3.132515 3.531963 5.120755 4.458895 6.022199 6.414426 4.245622 0.000000 6.821095 8.164496 8.904130 3.943782 6.000355 6.751614 4.594882 5.033987 6.345008 2.544743 1.509382 9.080465 7.882392 0.000000 4.764885 2.387738 2.471092 6.564134 4.720913 3.750321 6.046127 5.878213 4.500538 8.028127 8.992813 1.511762 4.602816 10.460348 0.000000 2.567617 4.576649 5.956734 2.201460 2.139287 3.417099 1.094255 3.445501 3.914568 2.820681 2.837383 5.704912 3.681781 4.286960 6.837171 0.000000 5.326417 4.648982 4.764006 2.180784 3.920428 3.425479 3.433043 1.095997 2.166916 2.694832 4.058274 5.155792 6.192410 5.055724 6.599474 4.361727 0.000000 4.654830 2.727600 2.643362 3.458572 3.444123 2.168558 3.913804 2.177515 1.092786 4.674141 5.948515 2.913327 5.198065 7.210684 4.260787 5.007159 2.499826 0.000000 5.879169 6.280000 6.720976 2.183450 4.653188 4.868075 3.491596 2.641094 4.048378 1.100561 2.113522 7.025929 6.906461 2.745595 8.472973 3.896010 2.367589 4.725334 0.000000 4.752013 6.531741 7.595074 2.810536 4.168910 5.209824 2.803131 4.209587 5.226030 2.133652 1.100355 7.566462 5.822607 2.221710 8.829980 2.188055 4.711369 6.256302 3.095174 0.000000 2.141076 2.328371 4.568955 5.129527 2.777473 2.922274 4.062136 5.174147 4.248999 6.495486 7.073232 3.479935 1.103127 8.565205 3.636925 4.451277 6.200450 4.787695 7.272712 6.602671 0.000000 2.131909 3.588093 5.884852 4.700582 2.756670 3.490737 3.538757 5.131104 4.637160 5.831843 6.164695 4.950919 1.107333 7.576695 5.364933 3.610622 6.155895 5.411359 6.705984 5.586708 1.809995 0.000000 2.059219 3.864506 5.916824 5.650634 3.336247 4.108859 4.315174 6.106950 5.471533 6.826228 7.068629 4.948888 1.100626 8.503360 5.106465 4.255228 7.193130 6.210866 7.771861 6.351854 1.810036 1.806570 0.000000 7.217817 8.717842 9.672084 4.592253 6.494817 7.329875 5.101019 5.728020 7.001485 3.277928 2.171493 9.741174 8.142575 1.108070 11.066259 4.669383 5.791368 7.891387 3.528567 2.588004 8.886510 7.707361 8.726660 0.000000 7.209642 8.705817 9.321390 4.583363 6.495598 7.313948 5.108660 5.706521 6.978636 3.269407 2.170400 9.554834 8.371303 1.108100 10.939200 4.694656 5.761147 7.858191 3.514393 2.591399 9.097824 8.163609 8.900040 1.775811 0.000000 7.441955 8.445056 8.999628 4.169637 6.465155 7.015300 5.097667 5.006354 6.392434 2.692509 2.174029 9.276621 8.497928 1.104234 10.704141 4.998361 4.787904 7.138213 2.428047 3.131728 9.081292 8.191707 9.207378 1.790903 1.790873 0.000000 4.426270 2.678769 3.147187 6.811748 4.703866 4.028878 6.082146 6.336751 5.029645 8.275171 9.110673 2.153137 4.183034 10.603349 1.104270 6.732828 7.168934 4.996655 8.840315 8.817743 3.275585 5.073815 4.470549 11.178191 11.020508 10.953366 0.000000 5.747562 3.339660 2.636702 7.331250 5.646910 4.602383 6.920008 6.537951 5.166262 8.766550 9.780318 2.147836 5.674690 11.219698 1.099296 7.743067 7.154448 4.761662 9.134568 9.672341 4.726596 6.459040 6.135036 11.885730 11.665639 11.406996 1.799775 0.000000 5.051996 2.605120 3.204686 6.813528 4.988088 3.990706 6.314864 6.091025 4.697870 8.280068 9.265137 2.159141 4.615150 10.731374 1.103248 7.115923 6.788254 4.406126 8.703886 9.116989 3.547175 5.208243 5.178923 11.259659 11.301023 10.957974 1.779513 1.804540 0.000000 C12H14O3 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 0 0 192.12659999999994 AuxInfo=1/0/N:14,15,13,11,10,8,9,7,12,4,6,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:29OOO1C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s4s5;s4;s6s8;s4;s10;s2s3;s1;s11;s12;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2072606 0.2851011 0.2398698 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6267 LenP2D= 20696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.51D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.122950897985 -690.038673463863 0.084277434122 -690.275442897596 -0.236769433734 -690.314861687878 -0.039418790281 -690.427214718930 -0.112353031052 -690.432877133346 -0.005662414417 -690.433518667841 -0.000641534494 -690.433715153471 -0.000196485630 -690.433726427968 -0.000011274497 -690.433781425061 -0.000054997094 -690.433780883600 0.000000541462 -690.433781676226 -0.000000792626 -690.433781701047 -0.000000024821 -690.433781738995 -0.000000037948 -690.433781741429 -0.000000002434 -690.433781741527 -0.000000000098 -690.433781741532 -0.000000000005 -690.433781741524 0.000000000008 -690.433781742 18 6.870787287280e+02 -3.481715645755e+03 1.168973791238e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129891086. IVT= 117160 IEndB= 117160 NGot= 2818572288 MDV= 2691548783 LenX= 2691548783 LenY= 2691516658 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782555. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 5.52D+02 1.84D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.46D+02 2.57D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 4.89D-01 5.23D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.94D-04 1.03D-03. 58 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 2.06D-08 1.49D-05. 5 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 1.53D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 7.25D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 413 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.093 2.497 141.303 6.696 7.368 80.965 404.423 19.995 285.553 21.560 22.384 139.339 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1123.300S 2017-04-14T09:19:31.000+02:00 -18.81884 -18.78014 -18.77270 -10.04329 -9.96915 -9.96589 -9.93991 -9.91950 -9.91665 -9.91236 -9.90660 -9.90637 -9.90510 -9.90207 -9.89384 -1.01840 -0.95824 -0.94486 -0.78422 -0.72911 -0.70464 -0.68659 -0.67460 -0.62622 -0.62038 -0.57927 -0.54589 -0.52088 -0.49921 -0.45718 -0.44770 -0.44140 -0.42874 -0.42184 -0.40822 -0.40095 -0.38970 -0.38730 -0.37785 -0.36822 -0.36634 -0.36550 -0.35167 -0.33987 -0.33055 -0.32632 -0.31199 -0.30760 -0.29705 -0.28065 -0.25297 -0.24394 -0.23208 -0.20738 -0.18957 -0.06902 -0.05064 -0.03565 0.01605 0.03587 0.06555 0.08818 0.09888 0.10451 0.10643 0.11700 0.12097 0.12469 0.13577 0.14368 0.15560 0.15917 0.16177 0.16671 0.16884 0.17342 0.17969 0.18512 0.19021 0.20346 0.21575 0.22215 0.23735 0.24356 0.24900 0.25504 0.25538 0.26099 0.26392 0.28536 0.28792 0.29253 0.30134 0.30478 0.31718 0.32031 0.32975 0.33649 0.35857 0.36133 0.36924 0.38435 0.38561 0.39403 0.39985 0.40535 0.41514 0.42608 0.43457 0.44645 0.45783 0.47245 0.48835 0.50468 0.51055 0.51873 0.55187 0.55892 0.57151 0.59790 0.61425 0.64205 0.64742 0.66062 0.68474 0.69620 0.74789 0.76260 0.77448 0.79283 0.82078 0.85164 0.87658 0.88293 0.88598 0.90267 0.91179 0.95066 0.95215 0.95846 0.99319 1.01616 1.02374 1.03446 1.03641 1.05577 1.06155 1.08244 1.10599 1.11941 1.12860 1.15554 1.18232 1.19214 1.23244 1.27774 1.28766 1.32093 1.41347 1.44472 1.63158 1.71594 1.74430 22.27723 22.35833 22.47678 22.52211 22.54737 22.58799 22.59975 22.62169 22.65241 22.71753 22.73914 22.78380 41.50985 41.52392 41.55786 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 28 29 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.288843 -0.307854 -0.200928 0.581341 0.180176 0.257251 -0.523232 -0.437724 -0.312045 -0.333851 -0.154672 0.251614 -0.524739 -0.742349 -0.750113 0.248417 0.231660 0.256826 0.225421 0.215737 0.249183 0.216893 0.231747 0.225021 0.227115 0.224056 0.254691 0.249873 0.249329 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 C C C C C C C C C C C C -0.288843 -0.307854 -0.200928 0.581341 0.180176 0.257251 -0.274815 -0.206064 -0.055219 -0.108430 0.061065 0.251614 0.173083 -0.066157 0.003779 0.00000 -1.26633180e-01 6.26135611e-01 -8.80080581e-01 2.45092849e+02 2.49745325e+00 1.41303432e+02 6.69551804e+00 7.36773041e+00 8.09650522e+01 -5.7679 -2.8820 0.0004 0.0005 0.0006 6.4111 25.6496 39.6272 58.7386 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 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|A|A|A|A|A|A 25.4703 39.6107 58.7295 73.8817 79.1777 86.4221 117.8500 128.5361 148.7831 179.8771 187.9170 223.1449 256.7934 279.4839 317.5785 328.3952 386.9599 409.3539 457.3312 470.9764 539.8144 546.0661 566.2302 624.0321 650.5608 705.4679 728.2647 749.3415 798.2242 841.6782 862.2415 889.6179 896.8608 945.4713 948.3071 982.9560 987.4585 1000.0624 1039.1344 1042.4551 1090.7888 1111.1482 1112.3648 1154.2566 1159.5544 1166.4953 1192.9231 1243.3511 1260.3757 1304.5487 1316.2541 1375.8849 1382.3507 1395.0179 1407.1614 1441.8991 1452.8922 1453.9638 1458.2475 1460.0063 1470.4446 1482.1744 1485.5702 1574.8988 1608.9179 1671.2711 1680.2147 2962.0867 2973.5293 3007.9572 3033.6426 3072.9358 3076.8791 3083.1869 3096.7677 3098.4502 3123.5751 3135.5495 3144.4825 3160.1228 3179.8275 5.8147 2.9336 1.6923 1.9928 1.7803 2.9553 2.9108 2.4663 1.9960 1.4646 1.5170 4.9250 4.1909 4.4031 3.5019 4.2893 4.3929 4.4410 3.5854 3.8255 3.7508 4.4942 4.3662 4.2533 4.5889 4.2070 4.7193 3.5701 1.5067 1.7363 4.0214 2.6874 2.2209 1.3649 2.0764 1.1446 2.1054 2.9334 1.6438 1.5448 3.5260 1.2744 2.3255 1.3585 1.9531 2.7351 1.8050 2.5505 1.3079 1.4052 1.7863 4.4963 1.2941 1.2603 2.1561 1.4821 1.0572 1.0479 1.0577 1.0476 1.0933 1.0722 2.6371 7.3783 6.6092 5.7042 10.1463 1.0368 1.0335 1.0369 1.0966 1.0949 1.0995 1.0923 1.0973 1.0905 1.1035 1.0899 1.1011 1.0909 1.0951 0.0022 0.0027 0.0034 0.0064 0.0066 0.0130 0.0238 0.0240 0.0260 0.0279 0.0316 0.1445 0.1628 0.2026 0.2081 0.2725 0.3876 0.4385 0.4418 0.5000 0.6440 0.7896 0.8248 0.9759 1.1443 1.2336 1.4747 1.1811 0.5656 0.7247 1.7615 1.2531 1.0525 0.7189 1.1002 0.6516 1.2096 1.7285 1.0458 0.9891 2.4718 0.9271 1.6954 1.0664 1.5472 2.1928 1.5134 2.3231 1.2241 1.4090 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