Gaussian 09 GINC-KIMIK2072 CBGUSER 000035822 EM64L-G09RevD.01 5-May-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 140.0951 0 1 AuxInfo=1/0/N:11,9,8,7,5,3,4,6,10,1,2/CRV:3.3,4.3,9.3,11.1/rA:27OO1CCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s8;s1s2s6;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12706.inp" -scrdir="/scratch/" chk=000035822.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035822 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 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 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 11 10 27 10 4 5 12 13 6 14 15 7 16 17 10 18 19 8 20 9 21 11 22 23 24 25 26 1.3563 0.981 1.224 1.531 1.5319 1.0977 1.0977 1.5247 1.0972 1.0973 1.5014 1.0968 1.0971 1.5069 1.0954 1.0952 1.3412 1.0872 1.4999 1.087 1.5209 1.0966 1.0958 1.0948 1.0952 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 10 10 18 5 5 8 7 7 9 8 8 8 11 11 22 1 1 2 9 9 9 24 24 25 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 27 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 10 18 19 18 19 19 8 20 20 9 21 21 11 22 23 22 23 23 2 6 6 24 25 26 25 26 26 111.9132 113.0834 109.2747 109.1079 109.2158 109.304 106.6518 111.221 109.6251 109.2365 109.9496 109.9406 106.7622 112.9563 109.2869 109.1698 108.1907 110.4904 106.5348 110.8721 110.2082 109.9676 108.1314 108.4149 109.194 123.7433 116.8711 119.3798 123.7901 119.5596 116.6405 111.3066 110.362 109.0777 109.352 110.0478 106.5826 123.4403 112.5787 123.9769 110.1423 111.3459 111.1947 107.9198 107.9524 108.1567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 27 27 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 16 16 17 17 4 4 18 18 19 19 5 5 20 20 7 7 7 21 21 21 8 8 8 22 22 22 23 23 23 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 2 6 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 10 18 19 10 18 19 10 18 19 8 20 8 20 8 20 1 2 1 2 1 2 9 21 9 21 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 0.2711 179.5633 -178.6858 59.5084 -57.1532 -56.8116 -178.6174 64.721 59.4468 -62.359 -179.0206 -178.9915 60.5167 -55.6431 59.1011 -61.3906 -177.5504 -57.2343 -177.7261 66.1141 178.0501 58.3635 -62.066 -60.3331 179.9804 59.5508 56.9291 -62.7574 176.813 119.8162 -61.0692 -119.0683 60.0463 -2.7984 176.3162 177.2164 -3.4958 -61.8616 117.4262 56.4093 -124.3029 179.8583 -1.3196 0.7646 179.5867 90.0032 -31.607 -148.3808 -88.8505 149.5393 32.7655 178.9928 -61.3236 59.3658 -58.8109 60.8726 -178.438 57.9431 177.6267 -61.6839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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= 4851 NPrTT= 24150 LenC2= 4294 LenP2D= 14398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.95D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00345 0.00355 0.00437 0.00481 0.00646 0.00748 0.01616 0.01800 0.02266 0.03035 0.03530 0.03574 0.03702 0.04107 0.04194 0.04675 0.04820 0.04866 0.05214 0.05466 0.05557 0.05601 0.05628 0.08263 0.08284 0.09173 0.09417 0.09592 0.12163 0.12187 0.12786 0.12893 0.13328 0.14669 0.15902 0.15999 0.16004 0.16059 0.16205 0.20505 0.21688 0.21916 0.21960 0.22013 0.22064 0.22964 0.23492 0.26788 0.29039 0.29481 0.29949 0.30192 0.31991 0.32746 0.33679 0.33939 0.33957 0.33995 0.34011 0.34032 0.34091 0.34114 0.34161 0.34197 0.34231 0.34313 0.34463 0.34863 0.35148 0.36194 0.40968 0.51449 0.58185 0.86738 RFO step: Lambda=-8.25126641D-07. 1 2 3 0.00204445 0.00000286 0.00000000 0.00000246 0.00000110 0.00000110 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.65988 1.88180 2.36123 2.91830 2.93308 2.09770 2.09514 2.91088 2.09178 2.09190 2.86264 2.09969 2.09351 2.86496 2.09402 2.09300 2.56808 2.08404 2.86357 2.08412 2.93098 2.09206 2.09769 2.08948 2.08790 2.09040 1.90278 1.96297 1.91324 1.92099 1.90491 1.90145 1.85719 1.95556 1.91777 1.91750 1.91017 1.91012 1.84972 1.97126 1.88800 1.91107 1.91351 1.91638 1.86013 1.97700 1.93709 1.94027 1.87912 1.88270 1.84126 2.18786 2.02419 2.07112 2.18812 2.07247 2.02257 1.96477 1.91433 1.91064 1.91555 1.89447 1.86109 2.12334 1.93522 2.22462 1.93883 1.93383 1.93676 1.88950 1.88189 1.88089 -0.00225 3.13783 3.13517 1.00773 -1.02082 -1.02545 3.13029 1.10174 1.01154 -1.11590 3.13873 3.08521 0.96398 -1.05662 0.95791 -1.16331 3.09927 -1.06327 3.09870 1.07809 3.13322 1.01696 -1.02669 -1.01818 -3.13444 1.10510 1.00181 -1.11445 3.12508 2.09896 -1.03771 -2.07748 1.06905 -0.03944 3.10708 3.11227 -0.03095 -1.02234 2.11763 0.95703 -2.18618 -3.13555 -0.00124 0.00100 3.13531 2.11362 -0.02456 -2.06090 -1.02088 3.12413 1.08779 3.10486 -1.07732 1.01149 -1.04084 1.06017 -3.13421 0.98696 3.08796 -1.10641 -0.00025 0.00010 0.00065 -0.00002 0.00005 0.00002 0.00000 -0.00005 0.00002 0.00002 -0.00003 0.00001 0.00004 -0.00006 0.00005 0.00006 -0.00001 0.00005 -0.00003 0.00004 0.00003 0.00003 0.00002 0.00000 0.00002 0.00002 -0.00006 -0.00006 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00004 0.00004 0.00000 -0.00002 -0.00005 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00006 -0.00004 -0.00005 0.00001 0.00000 0.00001 -0.00004 0.00008 -0.00004 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00006 0.00004 -0.00001 -0.00003 0.00004 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00010 0.00026 0.00041 -0.00003 0.00004 0.00006 0.00000 -0.00001 0.00004 0.00001 0.00000 0.00012 0.00007 -0.00006 0.00010 0.00008 -0.00005 0.00016 0.00017 0.00011 -0.00018 0.00006 0.00012 -0.00002 0.00010 0.00006 -0.00010 -0.00021 0.00006 0.00000 0.00000 0.00013 0.00004 0.00017 0.00009 0.00008 -0.00018 -0.00016 -0.00002 -0.00002 -0.00020 -0.00004 0.00041 -0.00017 0.00003 0.00010 0.00027 0.00033 -0.00010 -0.00016 -0.00051 0.00002 -0.00003 0.00001 0.00002 -0.00019 0.00017 0.00002 0.00010 0.00000 -0.00004 -0.00004 -0.00005 -0.00035 0.00022 0.00012 -0.00020 0.00007 -0.00020 0.00018 0.00020 -0.00004 -0.00016 0.00021 0.00014 0.00019 0.00011 0.00003 0.00008 0.00001 0.00012 0.00017 0.00009 -0.00023 -0.00059 -0.00049 -0.00017 -0.00053 -0.00042 -0.00028 -0.00064 -0.00054 -0.00007 -0.00022 0.00004 0.00003 -0.00012 0.00014 -0.00018 -0.00033 -0.00007 0.00007 -0.00010 0.00008 -0.00009 0.00026 0.00009 0.00049 0.00088 0.00084 0.00122 0.00012 0.00051 -0.00076 0.00009 -0.00059 0.00027 0.00295 0.00291 0.00291 0.00212 0.00208 0.00208 0.00018 0.00032 0.00019 0.00030 0.00044 0.00031 0.00020 0.00033 0.00021 -0.00086 -0.00003 0.00054 -0.00004 0.00015 0.00000 -0.00001 -0.00018 0.00001 0.00002 -0.00007 -0.00007 0.00006 -0.00009 0.00007 0.00013 0.00006 0.00001 -0.00003 0.00000 0.00015 0.00003 -0.00002 -0.00002 -0.00004 0.00001 -0.00024 -0.00016 0.00002 0.00002 0.00002 0.00012 -0.00001 0.00015 -0.00003 0.00011 -0.00010 -0.00011 -0.00003 0.00027 -0.00012 0.00008 -0.00024 0.00004 -0.00004 -0.00008 0.00028 0.00006 0.00013 -0.00014 -0.00026 -0.00015 0.00004 0.00010 -0.00005 -0.00002 0.00006 0.00046 -0.00033 -0.00058 0.00036 0.00019 -0.00012 0.00023 0.00028 -0.00051 0.00011 0.00007 0.00014 -0.00012 -0.00002 -0.00021 0.00043 0.00006 0.00026 0.00030 0.00029 0.00018 0.00023 0.00022 0.00020 0.00024 0.00024 -0.00019 0.00003 0.00010 -0.00012 0.00010 0.00018 -0.00018 0.00004 0.00011 0.00018 -0.00014 -0.00003 0.00017 -0.00014 -0.00003 0.00002 -0.00030 -0.00019 -0.00014 0.00115 -0.00029 0.00100 -0.00046 0.00083 0.00220 0.00180 0.00259 0.00219 0.00228 0.00188 0.00164 0.00055 0.00032 -0.00078 -0.00077 -0.00130 -0.00063 0.00030 -0.00023 0.00044 0.00060 0.00058 0.00046 0.00075 0.00073 0.00061 0.00091 0.00089 0.00077 -0.00096 0.00023 0.00096 -0.00007 0.00018 0.00006 -0.00002 -0.00019 0.00005 0.00004 -0.00007 0.00005 0.00014 -0.00015 0.00018 0.00021 0.00001 0.00017 0.00014 0.00011 -0.00004 0.00009 0.00010 -0.00004 0.00006 0.00007 -0.00033 -0.00037 0.00008 0.00002 0.00001 0.00025 0.00003 0.00032 0.00006 0.00019 -0.00028 -0.00027 -0.00005 0.00025 -0.00033 0.00004 0.00016 -0.00013 -0.00001 0.00002 0.00055 0.00039 0.00004 -0.00030 -0.00077 -0.00013 0.00001 0.00011 -0.00004 -0.00020 0.00024 0.00048 -0.00023 -0.00059 0.00031 0.00015 -0.00017 -0.00012 0.00051 -0.00038 -0.00009 0.00014 -0.00006 0.00006 0.00018 -0.00024 0.00027 0.00026 0.00040 0.00049 0.00040 0.00022 0.00031 0.00023 0.00032 0.00041 0.00032 -0.00042 -0.00056 -0.00039 -0.00028 -0.00042 -0.00025 -0.00046 -0.00060 -0.00043 0.00010 -0.00036 0.00001 0.00020 -0.00026 0.00011 -0.00016 -0.00063 -0.00026 -0.00007 0.00105 -0.00020 0.00091 -0.00020 0.00092 0.00269 0.00268 0.00343 0.00342 0.00240 0.00239 0.00088 0.00064 -0.00027 -0.00051 0.00218 0.00161 0.00229 0.00242 0.00185 0.00252 0.00079 0.00090 0.00065 0.00106 0.00117 0.00092 0.00111 0.00122 0.00097 2.65892 1.88203 2.36219 2.91824 2.93326 2.09777 2.09513 2.91069 2.09183 2.09194 2.86257 2.09973 2.09365 2.86481 2.09420 2.09321 2.56809 2.08421 2.86371 2.08423 2.93095 2.09215 2.09779 2.08945 2.08796 2.09047 1.90244 1.96260 1.91332 1.92101 1.90492 1.90170 1.85722 1.95588 1.91783 1.91769 1.90989 1.90985 1.84967 1.97151 1.88767 1.91111 1.91367 1.91625 1.86012 1.97701 1.93764 1.94066 1.87916 1.88240 1.84049 2.18774 2.02420 2.07123 2.18808 2.07227 2.02281 1.96525 1.91410 1.91005 1.91587 1.89462 1.86092 2.12322 1.93573 2.22424 1.93874 1.93398 1.93671 1.88956 1.88208 1.88065 -0.00198 3.13809 3.13557 1.00822 -1.02042 -1.02523 3.13060 1.10197 1.01185 -1.11550 3.13906 3.08479 0.96343 -1.05701 0.95763 -1.16373 3.09902 -1.06373 3.09810 1.07766 3.13332 1.01660 -1.02668 -1.01797 -3.13470 1.10521 1.00165 -1.11508 3.12483 2.09889 -1.03665 -2.07768 1.06996 -0.03963 3.10800 3.11496 -0.02827 -1.01891 2.12105 0.95944 -2.18379 -3.13467 -0.00060 0.00073 3.13480 2.11580 -0.02295 -2.05862 -1.01846 3.12598 1.09031 3.10565 -1.07642 1.01214 -1.03978 1.06134 -3.13329 0.98806 3.08918 -1.10544 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000645 0.000066 0.007889 0.002044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.292111e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 11 10 27 10 4 5 12 13 6 14 15 7 16 17 10 18 19 8 20 9 21 11 22 23 24 25 26 1.4075 0.9958 1.2495 1.5443 1.5521 1.1101 1.1087 1.5404 1.1069 1.107 1.5148 1.1111 1.1078 1.5161 1.1081 1.1076 1.359 1.1028 1.5153 1.1029 1.551 1.1071 1.1101 1.1057 1.1049 1.1062 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 10 10 18 5 5 8 7 7 9 8 8 8 11 11 22 1 1 2 9 9 9 24 24 25 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 27 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 10 18 19 18 19 19 8 20 20 9 21 21 11 22 23 22 23 23 2 6 6 24 25 26 25 26 26 109.0211 112.4698 109.6204 110.0647 109.1435 108.9451 106.4089 112.0455 109.88 109.8647 109.4445 109.4417 105.9809 112.9446 108.1742 109.4964 109.6362 109.8005 106.5777 113.2735 110.9873 111.1695 107.6658 107.8707 105.4964 125.3553 115.9776 118.6665 125.37 118.7441 115.8847 112.5729 109.6828 109.4716 109.7532 108.5449 106.6328 121.6584 110.88 127.4616 111.0866 110.8005 110.9684 108.2603 107.8246 107.7671 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 27 27 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 16 16 17 17 4 4 18 18 19 19 5 5 20 20 7 7 7 21 21 21 8 8 8 22 22 22 23 23 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 2 6 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 10 18 19 10 18 19 10 18 19 8 20 8 20 8 20 1 2 1 2 1 2 9 21 9 21 11 22 23 11 22 23 24 25 26 24 25 26 24 25 -0.1291 179.7844 179.6321 57.7386 -58.4886 -58.754 179.3525 63.1253 57.9569 -63.9366 179.8362 176.7693 55.2321 -60.5399 54.8842 -66.653 177.575 -60.9206 177.5422 61.7702 179.5204 58.2675 -58.825 -58.3372 -179.5901 63.3174 57.3994 -63.8535 179.054 120.2615 -59.4561 -119.0306 61.2518 -2.2596 178.0228 178.3197 -1.7731 -58.5757 121.3315 54.834 -125.2588 -179.6537 -0.071 0.057 179.6397 121.1014 -1.407 -118.0811 -58.4919 178.9996 62.3256 177.8955 -61.7257 57.9542 -59.6357 60.7431 -179.577 56.5484 176.9272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 140.0951 AuxInfo=1/0/N:11,9,8,7,5,3,4,6,10,1,2/CRV:3.3,4.3,9.3,11.1/rA:27OO1CCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s8;s1s2s6;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273122 0.000000 4.903127 4.285143 0.000000 3.710958 2.765642 1.531025 0.000000 6.231359 5.190253 1.531920 2.555377 0.000000 2.383217 2.414617 2.521615 1.524672 3.900293 0.000000 7.431794 6.617839 2.528892 3.895553 1.501438 5.050448 0.000000 8.415009 7.566644 3.589673 4.889024 2.508016 6.057583 1.341170 0.000000 9.693423 8.991333 4.866024 6.267937 3.909094 7.330464 2.507140 1.499851 0.000000 1.356272 1.223950 3.857249 2.496517 5.051061 1.506920 6.350785 7.334988 8.681193 0.000000 9.779408 9.400962 5.228589 6.678655 4.663106 7.497676 3.328827 2.494057 1.520876 8.919988 0.000000 5.023344 4.686030 1.097669 2.158336 2.158364 2.731412 2.767383 3.993607 5.069173 4.122970 5.374983 0.000000 5.037982 4.740396 1.097741 2.156247 2.159549 2.749857 2.754418 3.527904 4.703066 4.154387 4.772738 1.760819 0.000000 3.993005 2.742657 2.162437 1.097154 2.797631 2.160987 4.187909 4.947683 6.397407 2.746328 6.829775 3.065692 2.500347 0.000000 4.000732 2.655527 2.157565 1.097291 2.773345 2.160975 4.179509 5.271937 6.656090 2.719292 7.255547 2.512897 3.060917 1.761307 0.000000 6.418448 5.158354 2.158598 2.800434 1.096755 4.197639 2.117860 3.187542 4.491545 5.180782 5.440148 2.491078 3.063109 3.153477 2.569047 0.000000 6.398033 5.154053 2.157315 2.760866 1.097051 4.185203 2.147327 2.632422 4.131542 5.166452 4.909667 3.061405 2.522488 2.552498 3.058763 1.758194 0.000000 2.651846 3.081743 2.755443 2.162917 4.182606 1.095355 5.170185 6.301295 7.462795 2.120835 7.600120 2.508047 3.085215 3.070338 2.517113 4.370806 4.711483 0.000000 2.615786 3.120048 2.781475 2.159770 4.212602 1.095222 5.200996 6.052813 7.258997 2.124390 7.225462 3.097537 2.556863 2.492761 3.067584 4.749316 4.401569 1.785534 0.000000 7.660982 7.027493 2.883843 4.317393 2.216285 5.302868 1.087197 2.100340 2.725196 6.662858 3.422828 2.686952 3.178038 4.833773 4.513806 2.543689 3.104052 5.194874 5.507448 0.000000 8.435212 7.449108 3.842576 4.924277 2.728433 6.154704 2.102108 1.087044 2.212089 7.317808 3.057382 4.493176 3.703755 4.739497 5.358528 3.464552 2.391182 6.576495 6.094134 3.065152 0.000000 9.997057 9.306297 5.132225 6.570142 4.170142 7.619918 2.692622 2.143987 1.096608 8.988380 2.149635 5.128448 5.130618 6.847730 6.831024 4.546826 4.605698 7.612126 7.657180 2.510835 3.055248 0.000000 10.516018 9.671482 5.702263 7.014080 4.596354 8.164409 3.325837 2.127145 1.095811 9.453534 2.157891 6.012574 5.552512 7.018229 7.369183 5.115594 4.617558 8.378649 8.093058 3.680762 2.413583 1.757629 0.000000 10.806738 10.474763 6.270535 7.741861 5.686115 8.534441 4.287449 3.442170 2.158322 9.974231 1.094791 6.336276 5.828084 7.919320 8.292911 6.395834 5.957453 8.582063 8.254265 4.239983 4.001056 2.477654 2.482310 0.000000 9.126564 8.946117 4.739095 6.228711 4.453658 6.885722 3.178127 2.774710 2.173763 8.355912 1.095239 4.725901 4.241677 6.517689 6.839531 5.250358 4.883859 6.878446 6.594928 3.052539 3.498622 2.509056 3.076786 1.770869 0.000000 9.686998 9.320790 5.348042 6.691300 4.853255 7.479266 3.730019 2.757160 2.171939 8.849487 1.095319 5.673454 4.736160 6.689727 7.375711 5.751518 4.889507 7.716220 7.089050 4.074467 2.944126 3.070086 2.522094 1.771301 1.773957 0.000000 0.981024 2.399453 5.743517 4.440426 6.993203 3.254477 8.261439 9.236846 10.555137 1.948075 10.688535 5.902818 5.926208 4.606285 4.599644 7.109374 7.090710 3.551250 3.529602 8.523547 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13229 0.85943 0.95208 0.86618 1.01333 1.20365 1.26187 0.19526 0.41075 0.49942 1.13248 0.85922 0.97482 0.83958 1.30372 1.07667 1.01953 0.42897 0.22924 0.35404 1.17427 0.81421 0.72599 0.60076 0.86445 0.88890 0.91786 0.04268 0.14127 0.19768 1.17424 0.81424 0.72459 0.60505 0.86090 0.88853 0.93042 0.05071 0.10829 0.21893 1.17424 0.81418 0.72690 0.63629 0.87527 0.88983 0.92614 0.07694 0.14948 0.20078 1.17420 0.81417 0.72915 0.61762 0.85444 0.91938 0.93539 0.08006 0.15475 0.22303 1.17443 0.81406 0.75588 0.46053 0.90252 0.77804 0.91705 0.03000 0.22304 0.12420 1.17445 0.81408 0.75675 0.47045 0.89956 0.77753 0.91696 0.02679 0.23316 0.13779 1.17423 0.81426 0.72816 0.62097 0.89023 0.87486 0.92789 0.14256 0.08120 0.19519 1.17460 0.81395 0.80985 0.20454 0.89371 0.83262 0.73190 0.11624 0.08707 0.17736 1.17424 0.81437 0.72995 0.65872 0.92635 0.86579 0.92517 0.22259 0.12078 0.23706 0.51921 0.28732 0.51805 0.27276 0.51673 0.26172 0.51573 0.26310 0.51612 0.27885 0.51787 0.27417 0.51163 0.23674 0.51175 0.23712 0.52226 0.24180 0.52257 0.24382 0.51794 0.26848 0.51837 0.27546 0.51608 0.27013 0.51485 0.26118 0.51510 0.26796 0.47829 0.14444 -0.2214 -1.4431 -0.4221 1.5198 -61.8293 -74.1090 -65.5842 -5.3158 -1.4925 -1.2008 5.3449 -6.9349 1.5900 -5.3158 -1.4925 -1.2008 95.8849 7.0701 0.3225 -1.8871 -28.4014 1.5682 8.3698 2.3595 0.1773 -10.7566 -4204.0074 -401.8596 -145.7065 -171.2949 18.1002 -14.0816 -3.8882 6.5881 1.7030 -1008.4099 -840.0620 -87.9679 -25.3958 -0.3455 -13.7708 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 0 140.0951 AuxInfo=1/0/N:11,9,8,7,5,3,4,6,10,1,2/CRV:3.3,4.3,9.3,11.1/rA:27OO1CCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s8;s1s2s6;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321343 0.000000 4.966367 4.445823 0.000000 3.788125 2.915803 1.544299 0.000000 6.319883 5.367579 1.552118 2.574127 0.000000 2.408481 2.482769 2.557993 1.540372 3.945385 0.000000 7.522693 6.805417 2.556761 3.927639 1.514845 5.114218 0.000000 8.552830 7.813635 3.648914 4.976942 2.554210 6.164251 1.358971 0.000000 9.835168 9.247466 4.939812 6.366447 3.974323 7.451935 2.554822 1.515337 0.000000 1.407546 1.249511 3.920278 2.552778 5.126697 1.516071 6.438705 7.474952 8.831472 0.000000 10.268225 9.904585 5.632880 7.063671 4.936237 7.976134 3.648756 2.550734 1.551008 9.384163 0.000000 5.098055 4.865503 1.110058 2.183653 2.184336 2.794475 2.765182 4.006605 5.087882 4.208105 5.840326 0.000000 5.088812 4.889844 1.108702 2.188357 2.180750 2.794544 2.808348 3.603397 4.802120 4.215737 5.192617 1.776734 0.000000 4.081347 2.861495 2.184653 1.106920 2.804757 2.175599 4.234290 5.065616 6.533388 2.791504 7.154990 3.100567 2.551570 0.000000 4.093283 2.829782 2.184508 1.106988 2.810457 2.175613 4.205092 5.357671 6.742752 2.784260 7.631973 2.540037 3.103343 1.767884 0.000000 6.473756 5.275065 2.172426 2.761777 1.111106 4.202925 2.158829 3.256182 4.584719 5.206988 5.747301 2.540974 3.086672 3.076362 2.538247 0.000000 6.518361 5.371306 2.187266 2.823427 1.107838 4.248027 2.158479 2.677631 4.192621 5.273348 5.014175 3.099017 2.522085 2.600521 3.165785 1.778838 0.000000 2.633969 3.164156 2.810026 2.196211 4.260825 1.108110 5.248451 6.407255 7.575472 2.132136 8.143525 2.589064 3.132627 3.104201 2.554317 4.435149 4.804825 0.000000 2.608102 3.185137 2.816978 2.198106 4.262756 1.107568 5.279189 6.173281 7.398491 2.134419 7.708259 3.147012 2.597531 2.553182 3.105309 4.766978 4.458255 1.763641 0.000000 7.710351 7.175589 2.891556 4.314509 2.230361 5.338304 1.102828 2.121538 2.778126 6.714670 3.924131 2.651625 3.228592 4.852777 4.488861 2.589023 3.125200 5.240358 5.562338 0.000000 8.610609 7.729958 3.918688 5.044966 2.778898 6.285986 2.122411 1.102869 2.229742 7.490486 2.875711 4.531360 3.781574 4.889904 5.488232 3.528610 2.437199 6.707830 6.235756 3.096976 0.000000 9.878623 9.414216 5.016525 6.504795 4.190329 7.505057 2.675796 2.156828 1.107068 8.929415 2.189032 4.919429 4.970758 6.848796 6.808323 4.686876 4.668066 7.466066 7.511537 2.433962 3.123252 0.000000 10.684672 9.916870 5.744714 7.089066 4.577918 8.286644 3.248805 2.156358 1.110050 9.607385 2.175546 5.940964 5.709545 7.182333 7.365584 5.026826 4.682483 8.450402 8.299302 3.516168 2.591738 1.778012 0.000000 11.277807 10.967207 6.642042 8.104876 5.941030 8.990968 4.571142 3.508675 2.205045 10.422398 1.105706 6.754577 6.218977 8.238082 8.643284 6.688323 6.071257 9.094304 8.720105 4.684991 3.886308 2.541536 2.504696 0.000000 9.628671 9.491857 5.230331 6.679291 4.836855 7.413268 3.642563 2.833961 2.200785 8.856596 1.104868 5.372593 4.644963 6.840891 7.346834 5.749349 5.004241 7.530515 7.048378 3.829522 3.236240 2.543894 3.101406 1.791339 0.000000 10.416411 9.948575 5.898226 7.210965 5.141418 8.166943 4.056533 2.807950 2.203914 9.500315 1.106194 6.293807 5.393772 7.131866 7.828630 5.996909 4.976448 8.475288 7.846115 4.578154 2.688578 3.113218 2.547623 1.787472 1.786142 0.000000 0.995806 2.391028 5.812361 4.515906 7.085912 3.274731 8.358846 9.385940 10.709219 1.971408 11.169206 5.986737 5.983794 4.686267 4.692108 7.162510 7.218405 3.543927 3.528052 8.578878 9.392688 10.779006 11.524746 12.194144 10.557629 11.278850 0.000000 3.6789643 0.2433450 0.2350813 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= 138 138 138 138 138 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 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= 4851 NPrTT= 24150 LenC2= 4238 LenP2D= 14184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.04D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 137 137 137 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -501.989281586561 -502.012457978486 -0.023176391925 -502.221936472949 -0.209478494464 -501.480032374951 0.741904097998 -502.255040961229 -0.775008586279 -502.329401879854 -0.074360918625 -502.330418010082 -0.001016130228 -502.330532904448 -0.000114894365 -502.330540044398 -0.000007139950 -502.330599589816 -0.000059545418 -502.330599054096 0.000000535721 -502.330599804334 -0.000000750239 -502.330599799160 0.000000005174 -502.330599806449 -0.000000007289 -502.330599807114 -0.000000000665 -502.330599807142 -0.000000000028 -502.330599807148 -0.000000000006 -502.330599807 17 5.004447277649e+02 -2.315908217692e+03 7.409492877697e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.71083249e-02 -5.67742993e-01 -1.66082524e-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 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011719043 -0.029282765 -0.006213292 0.015982051 0.040408703 0.013560095 0.002869040 -0.000638265 0.000579501 -0.006274021 0.000578008 -0.003053381 -0.000639054 -0.001442586 -0.001376216 0.001680815 0.004805319 0.003658312 0.010636499 0.004878721 0.002084977 -0.009067315 0.001313607 0.001012638 0.000205033 0.005991393 -0.000988564 -0.026752538 -0.011033926 -0.007649414 -0.006217150 -0.008176294 0.001733835 -0.000582882 -0.003143307 -0.007480617 -0.003242279 -0.005878512 0.003308524 0.001073555 0.002552310 0.005260153 0.002697120 0.005150440 -0.001796491 0.004848700 0.007117321 -0.004696874 -0.001501931 0.002148410 0.006435124 -0.000330371 -0.006375363 -0.005605613 -0.000763928 -0.008732811 -0.000005146 -0.001268512 -0.002402766 -0.009611552 0.002588843 0.002333740 0.008643855 -0.000719721 0.001450535 -0.006525665 -0.006516795 0.002557207 0.003589014 -0.007150312 -0.004421907 -0.000763639 0.004573650 -0.002556034 -0.002905494 0.001682815 -0.002486647 0.006062512 0.010469645 0.005285470 0.002743420 0.040408703 0.008281111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -502.339758681964 -502.339776564251 -0.000017882287 -502.339771808017 0.000004756234 -502.339777136710 -0.000005328693 -502.339777352536 -0.000000215826 -502.339777357986 -0.000000005450 -502.339777358622 -0.000000000636 -502.339777358678 -0.000000000056 -502.339777358693 -0.000000000016 -502.339777359 9 4.997486077719e+02 -2.292438917154e+03 7.296186881788e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 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 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 -18.809808 -18.768487 -10.038856 -9.918277 -9.897944 -9.895169 -9.894317 -9.894286 -9.893632 -9.893098 -9.882127 -1.015985 -0.936420 -0.739917 -0.720913 -0.690982 -0.649696 -0.603273 -0.557796 -0.529456 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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-2.42039382e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6663 -1.3122 -0.6152 1.5951 -64.1562 -73.7550 -66.6436 -4.7398 -2.3868 -2.0624 4.0288 -5.5701 1.5413 -4.7398 -2.3868 -2.0624 71.2191 6.5547 0.5677 -3.1929 -28.5823 -3.9261 3.9399 2.3361 -0.0632 -13.1357 -4571.9898 -374.6038 -162.1444 -201.4784 14.2155 -46.8337 -5.2343 19.3518 1.2665 -1060.0746 -919.5586 -92.6704 -40.7273 7.5665 -24.0406 0 -502.3397774 5.262E-9 1.352E-4 2.9952905,-4.1412155,1.145925,-3.5239481,-1.7745203,-1.53332 C01 [X(C9H16O2)] -0.2621346 -0.5162527 -0.2420394 @ -0.000221139 0.000144663 -0.000000344 0.000169826 0.000565427 0.000267337 0.000058062 -0.000040458 0.000004252 -0.000042320 -0.000041984 -0.000042317 -0.000060128 -0.000015811 -0.000019013 -0.000018935 0.000298151 0.000087768 -0.000003210 0.000072121 0.000034507 -0.000060367 0.000062349 -0.000039796 0.000026238 -0.000106194 0.000003345 -0.000065028 -0.000840021 -0.000304750 -0.000065394 -0.000018213 -0.000007516 -0.000007414 -0.000006137 -0.000016297 0.000007185 -0.000002586 0.000000353 0.000017186 0.000001693 0.000020953 0.000027775 0.000010819 -0.000001677 0.000020122 0.000000934 -0.000007642 -0.000008077 0.000001952 0.000039151 0.000014360 -0.000101769 -0.000030582 0.000021368 -0.000078797 -0.000011887 0.000002038 -0.000020251 -0.000047543 0.000025221 0.000001685 0.000030643 0.000022494 0.000014021 -0.000034636 0.000024093 0.000041185 0.000011215 0.000005944 0.000009985 -0.000017035 0.000021367 -0.000010001 0.000015826 0.000015057 -0.000004307 0.000020226 0.000073675 0.000061546 0.000045459 140.0951 AuxInfo=1/0/N:11,9,8,7,5,3,4,6,10,1,2/CRV:3.3,4.3,9.3,11.1/rA:27OO1CCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s8;s1s2s6;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000035822 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,9,8,7,5,3,4,6,10,1,2/CRV:3.3,4.3,9.3,11.1/rA:27OO1CCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s8;s1s2s6;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29687.inp" -scrdir="/scratch/" chk=000035822-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035822 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 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 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| 0.000841 0.000135 0.203627 0.032320 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.089288e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 560.7318545572 142 328 142 43 43 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 0 140.0951 AuxInfo=1/0/N:11,9,8,7,5,3,4,6,10,1,2/CRV:3.3,4.3,9.3,11.1/rA:27OO1CCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s8;s1s2s6;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321342 0.000000 4.966367 4.445824 0.000000 3.788124 2.915803 1.544300 0.000000 6.319883 5.367579 1.552118 2.574128 0.000000 2.408481 2.482769 2.557994 1.540371 3.945385 0.000000 7.522693 6.805417 2.556761 3.927639 1.514845 5.114218 0.000000 8.552830 7.813635 3.648914 4.976943 2.554210 6.164251 1.358971 0.000000 9.835167 9.247466 4.939812 6.366448 3.974323 7.451935 2.554822 1.515337 0.000000 1.407545 1.249512 3.920279 2.552778 5.126698 1.516071 6.438705 7.474953 8.831473 0.000000 10.268225 9.904586 5.632880 7.063672 4.936237 7.976135 3.648756 2.550734 1.551008 9.384164 0.000000 5.098055 4.865503 1.110057 2.183653 2.184335 2.794475 2.765182 4.006604 5.087881 4.208106 5.840326 0.000000 5.088811 4.889844 1.108702 2.188357 2.180750 2.794544 2.808348 3.603397 4.802120 4.215737 5.192617 1.776734 0.000000 4.081346 2.861495 2.184653 1.106920 2.804758 2.175598 4.234291 5.065617 6.533388 2.791504 7.154991 3.100567 2.551570 0.000000 4.093284 2.829783 2.184508 1.106988 2.810457 2.175613 4.205091 5.357671 6.742751 2.784261 7.631973 2.540037 3.103343 1.767884 0.000000 6.473756 5.275065 2.172426 2.761777 1.111106 4.202926 2.158829 3.256182 4.584718 5.206989 5.747301 2.540974 3.086673 3.076363 2.538247 0.000000 6.518361 5.371306 2.187267 2.823428 1.107838 4.248027 2.158479 2.677631 4.192620 5.273349 5.014175 3.099017 2.522085 2.600522 3.165785 1.778838 0.000000 2.633968 3.164155 2.810027 2.196211 4.260825 1.108110 5.248451 6.407255 7.575473 2.132136 8.143526 2.589065 3.132627 3.104200 2.554317 4.435149 4.804825 0.000000 2.608102 3.185138 2.816979 2.198107 4.262756 1.107569 5.279189 6.173281 7.398490 2.134419 7.708259 3.147013 2.597531 2.553182 3.105309 4.766978 4.458255 1.763642 0.000000 7.710350 7.175589 2.891556 4.314510 2.230360 5.338304 1.102828 2.121539 2.778126 6.714670 3.924131 2.651625 3.228593 4.852777 4.488861 2.589023 3.125200 5.240358 5.562338 0.000000 8.610609 7.729958 3.918688 5.044966 2.778897 6.285986 2.122411 1.102868 2.229741 7.490487 2.875711 4.531359 3.781575 4.889904 5.488232 3.528609 2.437199 6.707830 6.235756 3.096976 0.000000 9.878623 9.414215 5.016525 6.504796 4.190329 7.505057 2.675795 2.156827 1.107068 8.929415 2.189031 4.919429 4.970758 6.848796 6.808323 4.686875 4.668065 7.466066 7.511537 2.433962 3.123251 0.000000 10.684672 9.916870 5.744714 7.089067 4.577917 8.286644 3.248805 2.156358 1.110050 9.607385 2.175546 5.940964 5.709545 7.182333 7.365583 5.026825 4.682483 8.450403 8.299302 3.516169 2.591738 1.778012 0.000000 11.277806 10.967207 6.642041 8.104876 5.941029 8.990968 4.571142 3.508674 2.205045 10.422398 1.105705 6.754577 6.218977 8.238082 8.643284 6.688322 6.071257 9.094305 8.720105 4.684991 3.886308 2.541536 2.504696 0.000000 9.628671 9.491856 5.230330 6.679292 4.836855 7.413268 3.642562 2.833960 2.200785 8.856596 1.104868 5.372593 4.644963 6.840891 7.346834 5.749349 5.004241 7.530515 7.048378 3.829522 3.236240 2.543894 3.101406 1.791338 0.000000 10.416411 9.948576 5.898226 7.210966 5.141417 8.166943 4.056533 2.807950 2.203914 9.500316 1.106194 6.293807 5.393773 7.131866 7.828630 5.996909 4.976448 8.475288 7.846115 4.578154 2.688578 3.113217 2.547623 1.787472 1.786142 0.000000 0.995806 2.391028 5.812362 4.515906 7.085913 3.274731 8.358846 9.385941 10.709219 1.971408 11.169207 5.986737 5.983794 4.686267 4.692109 7.162510 7.218406 3.543927 3.528053 8.578878 9.392688 10.779006 11.524746 12.194144 10.557629 11.278851 0.000000 C9H16O2 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 0 140.0951 AuxInfo=1/0/N:11,9,8,7,5,3,4,6,10,1,2/CRV:3.3,4.3,9.3,11.1/rA:27OO1CCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s8;s1s2s6;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.6789647 0.2433450 0.2350813 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= 4851 NPrTT= 24150 LenC2= 4238 LenP2D= 14184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.04D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 137 137 137 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -502.016131365112 -502.016267622051 -0.000136256939 -502.218498567008 -0.202230944958 -501.424910326982 0.793588240026 -502.264216990120 -0.839306663138 -502.337469759421 -0.073252769301 -502.339129270265 -0.001659510844 -502.339745955146 -0.000616684881 -502.339755507905 -0.000009552758 -502.339784830411 -0.000029322506 -502.339784491321 0.000000339090 -502.339785007401 -0.000000516079 -502.339785014988 -0.000000007587 -502.339785022609 -0.000000007622 -502.339785023906 -0.000000001297 -502.339785023974 -0.000000000068 -502.339785023983 -0.000000000009 -502.339785024 17 4.997485872463e+02 -2.292438922671e+03 7.296186958436e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 402653184 MDV= 351025364 LenX= 351025364 LenY= 351004759 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= 10153 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016753. 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= 10153 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= 5.07D-15 1.19D-09 XBig12= 1.41D+02 7.76D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.07D-15 1.19D-09 XBig12= 6.57D+01 2.89D+00. 81 vectors produced by pass 2 Test12= 5.07D-15 1.19D-09 XBig12= 1.26D-01 5.89D-02. 81 vectors produced by pass 3 Test12= 5.07D-15 1.19D-09 XBig12= 9.24D-05 1.15D-03. 34 vectors produced by pass 4 Test12= 5.07D-15 1.19D-09 XBig12= 5.21D-09 9.40D-06. 4 vectors produced by pass 5 Test12= 5.07D-15 1.19D-09 XBig12= 4.06D-13 7.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 362 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.445 -4.264 89.356 5.393 3.476 83.342 191.451 -8.254 159.121 17.665 13.455 148.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT712.600S Fri May 5 10:47:06 2017 -18.80981 -18.76849 -10.03885 -9.91828 -9.89795 -9.89517 -9.89432 -9.89429 -9.89363 -9.89310 -9.88213 -1.01598 -0.93642 -0.73992 -0.72091 -0.69098 -0.64970 -0.60327 -0.55780 -0.52946 -0.51782 -0.48706 -0.44356 -0.43876 -0.41184 -0.40870 -0.40229 -0.38512 -0.37279 -0.35652 -0.35191 -0.33880 -0.32920 -0.32271 -0.31463 -0.30512 -0.29823 -0.29012 -0.28471 -0.27788 -0.27591 -0.23424 -0.20646 -0.05145 -0.01115 0.03811 0.07759 0.09156 0.10696 0.11060 0.11856 0.12087 0.13363 0.14448 0.15000 0.15201 0.15946 0.16667 0.17739 0.18044 0.18273 0.18668 0.19395 0.20112 0.20354 0.21823 0.22838 0.23360 0.24413 0.25736 0.26146 0.27464 0.27714 0.29498 0.30087 0.30664 0.31697 0.32333 0.33055 0.35403 0.36733 0.37701 0.38360 0.38863 0.41087 0.42499 0.43604 0.44234 0.45961 0.47313 0.48031 0.48972 0.50066 0.51489 0.53709 0.59291 0.60116 0.61816 0.62947 0.64909 0.70599 0.74555 0.78151 0.80235 0.82932 0.85775 0.87137 0.90007 0.91227 0.94206 0.95269 0.98493 0.99725 1.01237 1.02081 1.05057 1.07444 1.08463 1.09008 1.12216 1.12836 1.15181 1.16726 1.19968 1.25017 1.33580 1.35140 1.38368 1.47355 1.56290 1.67655 22.37346 22.43558 22.53263 22.56424 22.61131 22.65099 22.66552 22.67573 22.73564 41.45172 41.52096 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 C C C C C C C C C H H H H H H H H H H H H H H H H -0.418238 -0.230628 -0.362091 -0.364898 -0.456557 -0.487105 -0.187630 -0.179678 -0.436384 0.173549 -0.670293 0.192002 0.207825 0.217421 0.215536 0.199018 0.206983 0.251334 0.253251 0.224027 0.220480 0.206484 0.203723 0.215089 0.221157 0.210517 0.375106 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.043132 -0.230628 0.037735 0.068060 -0.050556 0.017480 0.036397 0.040802 -0.026178 0.173549 -0.023530 0.00000 -2.70468448e-01 5.19689846e-01 2.24998543e-01 1.45445434e+02 -4.26375696e+00 8.93555845e+01 5.39317358e+00 3.47644484e+00 8.33417186e+01 -11.2325 -0.0007 -0.0003 0.0004 4.0037 6.5542 10.7413 28.9114 48.8895 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 8.4712 28.7921 48.7515 67.8490 91.0378 107.7785 129.7433 138.2789 198.5703 224.5325 245.1449 287.7495 400.3442 418.3964 452.9049 500.0682 525.9501 587.6304 636.7641 727.5520 771.2863 775.5081 813.1442 856.9562 877.9339 913.6726 970.1590 989.2280 1018.4804 1028.0463 1043.1017 1066.1073 1070.7878 1090.5394 1107.9259 1120.9478 1170.9687 1221.3423 1229.8736 1244.5460 1254.1315 1276.5171 1284.8539 1288.6986 1297.2352 1309.3270 1335.6273 1350.2404 1371.5795 1384.3316 1436.3331 1459.8787 1463.4401 1467.2297 1475.0510 1483.0378 1483.9580 1672.0563 1685.9748 2952.4216 2963.7030 2963.9579 2976.5135 2986.9984 2995.8607 3004.7131 3023.7720 3025.2706 3035.5386 3059.8889 3063.3325 3068.8589 3074.1426 3081.9072 3512.7077 6.0357 3.7095 2.7377 2.6566 2.1703 2.4269 2.9920 1.9959 1.5984 1.9255 4.2139 2.5821 2.4786 3.5539 3.3204 1.7786 2.6852 4.5715 1.3173 1.1120 1.2474 1.3217 1.6681 4.3269 1.6690 1.5357 1.1627 2.3609 2.8331 3.1496 1.6021 1.9104 2.4020 2.5141 2.2978 1.4813 1.8881 1.3003 1.3367 1.2412 1.3905 1.2120 1.1438 1.1855 1.2094 1.4660 1.4702 1.5510 1.8398 1.2027 1.0849 1.0829 1.0746 1.0815 1.0428 1.0990 1.0642 8.2844 6.5874 1.0615 1.0617 1.0608 1.0355 1.0614 1.0604 1.0950 1.0973 1.0990 1.1004 1.0950 1.1015 1.0928 1.0955 1.1005 1.0639 0.0003 0.0018 0.0038 0.0072 0.0106 0.0166 0.0297 0.0225 0.0371 0.0572 0.1492 0.1260 0.2341 0.3665 0.4013 0.2621 0.4376 0.9301 0.3147 0.3468 0.4372 0.4683 0.6499 1.8722 0.7579 0.7553 0.6447 1.3612 1.7315 1.9612 1.0271 1.2793 1.6227 1.7616 1.6618 1.0966 1.5254 1.1428 1.1912 1.1327 1.2886 1.1636 1.1125 1.1600 1.1991 1.4807 1.5452 1.6660 2.0392 1.3579 1.3187 1.3597 1.3560 1.3718 1.3368 1.4241 1.3808 13.6462 11.0323 5.4515 5.4944 5.4907 5.4051 5.5794 5.6072 5.8245 5.9110 5.9263 5.9743 6.0403 6.0898 6.0641 6.0998 6.1588 7.7349 0.8013 0.0343 0.2371 0.4459 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