Gaussian 09 GINC-KIMIK2030 CBGUSER 000252074 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:15,17,16,12,18,9,14,8,11,10,5,13,4,7,6,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:30OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s1s4;s5;s4;s5;s6s8;s5;s2s10;s7;s9;s12;s14s15;s13s16;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17609.inp" -scrdir="/scratch/" chk=000252074.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252074 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 1 1 2 2 3 4 4 4 5 5 5 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 18 7 29 13 30 6 6 7 9 8 10 12 11 14 11 19 15 20 13 21 22 16 23 18 17 24 17 25 18 26 27 28 1.3446 1.0474 1.3737 0.9889 1.2365 1.4667 1.4172 1.4147 1.4743 1.3979 1.4083 1.481 1.4196 1.3408 1.1011 1.3832 1.0938 1.405 1.088 1.0922 1.3961 1.0883 1.4017 1.3805 1.0885 1.4145 1.0872 1.3982 1.091 1.0918 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 6 6 7 8 8 10 3 3 4 1 1 4 5 5 11 4 4 15 5 5 13 6 6 8 5 5 16 2 2 10 7 7 17 9 9 17 12 12 18 14 14 15 13 13 16 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 29 30 7 9 9 10 12 12 4 11 11 4 14 14 11 19 19 15 20 20 13 21 21 8 22 22 16 23 23 10 18 18 17 24 24 17 25 25 18 26 26 15 27 27 16 28 28 112.6294 112.2131 119.4496 123.069 117.4813 120.633 119.0668 120.298 119.7804 120.238 119.9816 123.4244 115.0679 121.5077 123.6903 115.5888 120.7181 121.3178 118.7693 119.9128 118.2032 122.0729 119.7202 120.9941 116.8274 122.1769 120.1293 119.928 119.9414 114.9029 122.5833 122.5135 118.9262 118.6565 122.4173 120.1029 120.5575 119.3396 120.8278 119.7405 119.4316 120.664 120.139 119.1971 118.0261 121.2795 120.6943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 29 29 30 30 7 7 9 9 6 6 9 9 6 6 7 7 10 10 12 12 8 8 12 12 8 8 10 10 3 3 4 4 1 1 4 4 5 5 19 19 4 4 20 20 5 5 21 21 5 5 23 23 2 2 10 10 7 7 24 24 9 9 25 25 12 12 26 26 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 13 13 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 18 18 18 18 4 14 10 18 3 11 3 11 1 14 1 14 15 20 15 20 11 19 11 19 13 21 13 21 16 23 16 23 8 22 8 22 17 24 17 24 6 22 6 22 17 25 17 25 2 18 2 18 18 26 18 26 16 28 16 28 15 27 15 27 14 27 14 27 13 28 13 28 -0.0533 179.9491 -179.6259 0.5548 -0.0584 179.9458 -179.9955 0.0086 0.0594 -179.9431 -180.0 -0.0025 179.9319 -0.0889 -0.0064 179.9728 -45.5348 135.0643 135.0089 -44.392 -179.5741 -0.2842 -0.1245 179.1654 179.95 -0.4595 0.4918 -179.9177 2.9703 -176.581 -177.0339 3.4148 -179.9881 -0.0007 0.0143 -179.9983 -179.5525 -0.0256 -0.1811 179.3459 0.0035 -179.9902 -179.9754 0.0309 179.9416 -0.239 0.6345 -179.5461 -0.5049 179.6467 179.9047 0.0562 -179.9658 -0.0621 0.2286 -179.8677 -0.0172 179.9845 179.9959 -0.0024 0.0086 -179.993 -179.9976 0.0007 0.1481 -179.7562 179.997 0.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7471 LenP2D= 24461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.28D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.01018 0.01339 0.01675 0.01761 0.01842 0.01925 0.01936 0.01987 0.01987 0.02030 0.02031 0.02045 0.02055 0.02071 0.02087 0.02095 0.02099 0.02109 0.02111 0.02129 0.02173 0.02218 0.02265 0.02825 0.04215 0.11152 0.14680 0.15360 0.15974 0.16000 0.16000 0.16000 0.16000 0.16005 0.16011 0.16075 0.16373 0.18160 0.21859 0.21998 0.22021 0.22356 0.22769 0.23169 0.23630 0.23920 0.24354 0.24968 0.25133 0.26875 0.30276 0.32790 0.33669 0.34014 0.34395 0.34611 0.34625 0.34697 0.34968 0.35017 0.35043 0.35157 0.35406 0.36228 0.38637 0.39842 0.40422 0.41146 0.41869 0.42650 0.43298 0.44792 0.45292 0.45986 0.46926 0.47137 0.49710 0.50047 0.50679 0.56586 0.62833 0.75037 1.00924 RFO step: Lambda=-3.01395928D-07. 1 2 0.00062667 0.00000022 0.00000036 0.00000031 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 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.59011 1.98319 2.65438 1.86929 2.47083 2.78779 2.73729 2.70019 2.77222 2.68722 2.69668 2.78440 2.68454 2.59176 2.07815 2.64819 2.06780 2.66037 2.06697 2.06620 2.66200 2.07037 2.68205 2.64998 2.06683 2.69207 2.06815 2.66870 2.06908 2.07074 2.07432 1.85274 1.94063 2.06470 2.15828 2.06021 2.14500 2.06331 2.07487 2.07852 2.08298 2.12169 2.12115 2.06439 2.09765 2.22608 2.03425 2.02286 2.11844 2.09127 2.07348 2.09666 2.12419 2.06233 2.10525 2.06716 2.11077 2.10328 2.08190 2.09801 2.03499 2.13890 2.10929 2.09440 2.06002 2.12876 2.08845 2.09808 2.09666 2.10278 2.09497 2.08543 2.10722 2.08593 2.09004 2.07948 2.10299 2.10071 0.00154 -3.14010 -3.13761 0.00430 -0.00336 3.13705 3.13769 -0.00508 0.00049 -3.14105 -3.14059 0.00106 -3.14151 -0.00039 -0.00046 3.14066 -0.00583 3.13508 3.13686 -0.00541 -3.14018 0.00100 0.00031 3.14149 3.14070 -0.00090 0.00016 -3.14144 -0.00527 3.13467 3.13751 -0.00574 3.14067 -0.00028 -0.00098 3.14127 3.13927 -0.00062 -0.00165 -3.14154 -0.00023 3.14134 -3.14135 0.00022 3.14131 -0.00060 0.00011 3.14139 -0.00036 3.14125 3.14125 -0.00033 -3.14152 -0.00019 0.00040 -3.14145 0.00028 -3.14102 3.14120 -0.00010 0.00033 -3.14156 -3.14124 0.00006 0.00007 -3.14126 -3.14154 0.00032 0.00012 -0.00024 0.00003 0.00001 -0.00009 0.00006 -0.00009 0.00003 -0.00004 0.00009 -0.00001 -0.00003 -0.00004 0.00005 0.00000 0.00005 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00010 -0.00002 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00003 -0.00004 0.00009 -0.00007 -0.00002 -0.00003 -0.00003 0.00005 -0.00003 -0.00003 0.00006 0.00007 -0.00004 -0.00003 0.00003 0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 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 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00020 0.00009 0.00007 0.00004 -0.00003 -0.00004 -0.00010 0.00002 0.00004 -0.00010 -0.00015 -0.00015 0.00009 -0.00004 0.00003 -0.00004 -0.00006 -0.00005 -0.00007 -0.00004 -0.00003 -0.00008 0.00001 -0.00001 -0.00015 -0.00001 -0.00007 -0.00002 -0.00002 -0.00002 -0.00001 0.00004 0.00011 -0.00001 -0.00009 0.00002 0.00002 -0.00004 -0.00006 -0.00009 0.00016 -0.00005 -0.00004 0.00009 -0.00006 0.00017 -0.00012 0.00004 0.00002 -0.00006 0.00003 -0.00005 0.00001 0.00008 0.00008 -0.00016 -0.00001 -0.00001 0.00001 0.00005 -0.00003 -0.00002 -0.00002 0.00006 -0.00004 0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00007 -0.00002 -0.00001 0.00004 0.00000 0.00006 -0.00006 -0.00013 -0.00015 -0.00014 -0.00025 0.00010 0.00000 0.00013 0.00003 -0.00004 -0.00002 -0.00008 -0.00006 -0.00001 0.00000 0.00003 0.00004 -0.00089 -0.00071 -0.00085 -0.00068 -0.00017 -0.00064 -0.00021 -0.00068 0.00015 0.00017 0.00019 0.00021 -0.00016 0.00006 -0.00006 0.00016 0.00007 0.00002 0.00005 0.00001 -0.00019 -0.00042 -0.00036 -0.00059 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00006 0.00042 0.00052 -0.00002 -0.00009 -0.00004 -0.00011 0.00021 0.00004 0.00011 -0.00007 -0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00013 0.00005 -0.00006 0.00012 0.00023 -0.00071 -0.00001 -0.00004 -0.00019 0.00019 -0.00017 0.00008 -0.00013 0.00013 0.00004 0.00002 -0.00006 0.00002 0.00003 0.00011 0.00002 -0.00004 -0.00001 0.00006 0.00005 0.00001 0.00011 0.00022 -0.00005 -0.00005 0.00000 0.00005 0.00002 0.00001 -0.00005 0.00026 -0.00012 0.00011 0.00000 -0.00011 0.00020 -0.00022 0.00002 0.00004 0.00005 -0.00009 0.00001 -0.00016 0.00015 0.00021 -0.00021 0.00001 0.00009 0.00004 -0.00013 -0.00011 0.00012 -0.00001 0.00000 0.00002 -0.00001 0.00006 0.00001 -0.00007 -0.00010 -0.00001 0.00012 -0.00005 0.00009 -0.00004 -0.00006 -0.00006 0.00011 -0.00005 0.00004 0.00001 -0.00003 -0.00003 0.00005 -0.00003 0.00010 -0.00007 -0.00003 0.00002 -0.00105 -0.00116 0.00016 0.00016 0.00020 0.00021 0.00003 -0.00002 -0.00001 -0.00006 -0.00001 0.00004 0.00003 0.00008 0.00103 0.00128 0.00078 0.00102 -0.00013 -0.00014 0.00013 0.00012 0.00005 0.00014 -0.00019 -0.00011 0.00014 0.00044 0.00014 0.00044 -0.00001 -0.00001 0.00004 0.00003 0.00043 0.00012 0.00019 -0.00012 0.00001 0.00005 -0.00003 0.00001 -0.00003 0.00008 -0.00002 0.00009 0.00005 0.00021 -0.00004 0.00012 -0.00011 0.00006 -0.00023 -0.00005 0.00001 -0.00002 0.00001 -0.00002 -0.00004 -0.00001 -0.00008 -0.00005 0.00016 -0.00001 0.00000 -0.00017 0.00035 -0.00091 0.00008 0.00003 -0.00015 0.00016 -0.00021 -0.00002 -0.00011 0.00017 -0.00006 -0.00014 -0.00021 0.00011 -0.00001 0.00014 -0.00002 -0.00011 -0.00006 -0.00001 0.00001 -0.00002 0.00002 0.00022 -0.00006 -0.00020 -0.00001 -0.00003 0.00000 -0.00002 -0.00007 0.00025 -0.00008 0.00022 -0.00001 -0.00020 0.00022 -0.00020 -0.00002 -0.00002 -0.00005 0.00007 -0.00004 -0.00020 0.00024 0.00015 -0.00004 -0.00011 0.00013 0.00006 -0.00019 -0.00007 0.00007 0.00000 0.00008 0.00010 -0.00018 0.00005 0.00001 -0.00006 -0.00005 -0.00005 0.00009 -0.00007 0.00015 -0.00008 -0.00005 -0.00006 0.00011 -0.00002 0.00008 -0.00006 -0.00005 -0.00004 0.00009 -0.00003 0.00017 -0.00013 -0.00015 -0.00013 -0.00120 -0.00140 0.00026 0.00016 0.00034 0.00024 -0.00002 -0.00004 -0.00009 -0.00012 -0.00001 0.00004 0.00006 0.00012 0.00015 0.00056 -0.00007 0.00034 -0.00030 -0.00078 -0.00007 -0.00055 0.00021 0.00031 -0.00001 0.00010 -0.00002 0.00051 0.00007 0.00060 0.00006 0.00001 0.00009 0.00004 0.00024 -0.00030 -0.00017 -0.00071 0.00002 0.00006 -0.00003 0.00000 -0.00007 0.00014 0.00040 0.00060 0.00003 0.00012 -0.00008 0.00001 0.00010 0.00010 -0.00012 -0.00012 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00000 -0.00009 -0.00004 0.00004 0.00004 -0.00006 -0.00005 2.59046 1.98228 2.65446 1.86932 2.47068 2.78795 2.73708 2.70017 2.77211 2.68739 2.69662 2.78427 2.68433 2.59187 2.07814 2.64832 2.06778 2.66026 2.06691 2.06618 2.66201 2.07034 2.68207 2.65021 2.06677 2.69187 2.06814 2.66867 2.06908 2.07072 2.07425 1.85298 1.94055 2.06492 2.15826 2.06001 2.14522 2.06312 2.07485 2.07850 2.08293 2.12176 2.12111 2.06419 2.09789 2.22623 2.03421 2.02275 2.11857 2.09133 2.07329 2.09659 2.12427 2.06233 2.10532 2.06726 2.11060 2.10333 2.08191 2.09795 2.03494 2.13885 2.10939 2.09434 2.06017 2.12868 2.08840 2.09801 2.09677 2.10276 2.09505 2.08537 2.10717 2.08589 2.09013 2.07945 2.10316 2.10058 0.00139 -3.14023 -3.13880 0.00290 -0.00310 3.13722 3.13803 -0.00484 0.00047 -3.14109 -3.14068 0.00094 -3.14152 -0.00035 -0.00039 3.14078 -0.00568 3.13564 3.13678 -0.00507 -3.14048 0.00022 0.00024 3.14094 3.14091 -0.00059 0.00015 -3.14134 -0.00529 3.13517 3.13758 -0.00514 3.14073 -0.00026 -0.00089 3.14131 3.13951 -0.00092 -0.00182 3.14093 -0.00020 3.14140 -3.14138 0.00023 3.14124 -0.00046 0.00051 -3.14119 -0.00033 3.14137 3.14117 -0.00032 -3.14142 -0.00009 0.00029 -3.14157 0.00028 -3.14107 3.14124 -0.00011 0.00027 -3.14156 -3.14133 0.00002 0.00011 -3.14122 -3.14159 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000035 0.003457 0.000627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.091876e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 5 5 5 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 18 7 29 13 30 6 6 7 9 8 10 12 11 14 11 19 15 20 13 21 22 16 23 18 17 24 17 25 18 26 27 28 1.3706 1.0495 1.4046 0.9892 1.3075 1.4752 1.4485 1.4289 1.467 1.422 1.427 1.4734 1.4206 1.3715 1.0997 1.4014 1.0942 1.4078 1.0938 1.0934 1.4087 1.0956 1.4193 1.4023 1.0937 1.4246 1.0944 1.4122 1.0949 1.0958 1.0977 -DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 13 6 6 7 8 8 10 3 3 4 1 1 4 5 5 11 4 4 15 5 5 13 6 6 8 5 5 16 2 2 10 7 7 17 9 9 17 12 12 18 14 14 15 13 13 16 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 29 30 7 9 9 10 12 12 4 11 11 4 14 14 11 19 19 15 20 20 13 21 21 8 22 22 16 23 23 10 18 18 17 24 24 17 25 25 18 26 26 15 27 27 16 28 28 106.154 111.1901 118.2984 123.6602 118.0414 122.8995 118.2192 118.8812 119.0904 119.3458 121.5637 121.5327 118.2808 120.1864 127.5448 116.5537 115.9015 121.3775 119.8211 118.8014 120.1298 121.7074 118.1628 120.6217 118.4397 120.9385 120.5091 119.284 120.2069 116.5963 122.55 120.8537 120.0004 118.0307 121.9689 119.6595 120.211 120.1295 120.4806 120.0332 119.4862 120.7347 119.515 119.7503 119.1456 120.4926 120.3618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 29 29 30 30 7 7 9 9 6 6 9 9 6 6 7 7 10 10 12 12 8 8 12 12 8 8 10 10 3 3 4 4 1 1 4 4 5 5 19 19 4 4 20 20 5 5 21 21 5 5 23 23 2 2 10 10 7 7 24 24 9 9 25 25 12 12 26 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 13 13 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 18 18 18 4 14 10 18 3 11 3 11 1 14 1 14 15 20 15 20 11 19 11 19 13 21 13 21 16 23 16 23 8 22 8 22 17 24 17 24 6 22 6 22 17 25 17 25 2 18 2 18 18 26 18 26 16 28 16 28 15 27 15 27 14 27 14 27 13 28 13 0.0883 -179.9146 -179.7717 0.2465 -0.1924 179.7399 179.7765 -0.2912 0.0281 -179.9689 -179.9425 0.0605 -179.995 -0.0224 -0.0261 179.9466 -0.3342 179.627 179.7287 -0.3101 -179.919 0.0574 0.0177 179.9941 179.949 -0.0516 0.0094 -179.9913 -0.3017 179.6033 179.7661 -0.3288 179.9469 -0.0159 -0.056 179.9812 179.8669 -0.0358 -0.0946 180.0028 -0.013 179.9857 -179.9859 0.0128 179.9837 -0.0342 0.0064 -180.0114 -0.0203 179.9805 179.9803 -0.0188 -179.9958 -0.0108 0.0232 -179.9918 0.0161 -179.9672 179.9773 -0.006 0.0186 -179.9981 -179.98 0.0032 0.0042 -179.9809 -179.9967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:15,17,16,12,18,9,14,8,11,10,5,13,4,7,6,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:30OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s1s4;s5;s4;s5;s6s8;s5;s2s10;s7;s9;s12;s14s15;s13s16;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.503117 0.000000 2.555017 7.431269 0.000000 2.432186 7.446069 2.341314 0.000000 6.661859 3.623773 4.269719 5.034971 0.000000 2.883094 6.692734 1.236544 1.466680 3.842456 0.000000 1.344577 8.823768 2.782263 1.417179 6.300726 2.490667 0.000000 5.210635 4.837830 2.795882 3.779734 1.474320 2.456813 4.945967 0.000000 3.681183 7.100547 3.638729 1.414694 5.292893 2.533150 2.420763 4.320020 0.000000 7.348150 2.342355 5.145377 5.455760 1.397940 4.498940 6.802888 2.495632 5.413244 0.000000 4.363106 5.272813 2.359406 2.552522 2.482784 1.480980 3.842536 1.340756 2.980272 3.065680 0.000000 7.559045 4.144239 5.083466 6.127137 1.408261 4.859079 7.326074 2.484793 6.463997 2.433887 3.622803 0.000000 8.740644 1.373714 6.502302 6.813535 2.405164 5.878050 8.179372 3.768003 6.667946 1.405020 4.423093 2.772506 0.000000 2.332552 9.744172 4.201686 2.475215 7.509881 3.805702 1.419649 6.227005 2.812287 7.877812 5.027502 8.579965 9.223433 0.000000 4.130575 8.180438 4.780261 2.439029 6.647144 3.797353 2.788660 5.703108 1.383205 6.675444 4.363475 7.817591 7.875962 2.428623 0.000000 8.914663 3.681258 6.455781 7.354378 2.430222 6.155873 8.611796 3.769989 7.533843 2.814304 4.825150 1.396084 2.400296 9.819023 8.849858 0.000000 3.598116 9.448838 5.002318 2.828012 7.642652 4.294069 2.411859 6.526279 2.424154 7.809879 5.219858 8.778738 9.078104 1.380504 1.414458 9.909814 0.000000 9.462842 2.434290 7.087545 7.673330 2.819547 6.608973 9.010795 4.293561 7.643697 2.460890 5.171834 2.429931 1.401704 10.128987 8.896297 1.398178 10.065150 0.000000 5.056502 5.651649 2.504590 4.142119 2.188203 2.685320 5.082211 1.101068 4.964364 3.348355 2.125599 2.773555 4.518808 6.456518 6.326691 4.125608 6.967090 4.859383 0.000000 4.583863 6.115963 3.980940 2.165041 4.615526 2.754729 3.412581 3.894380 1.093848 4.569399 2.610634 5.808897 5.743281 3.906118 2.149137 6.758569 3.417081 6.751154 4.728308 0.000000 6.989837 2.540781 5.018214 4.993561 2.180165 4.237227 6.337036 2.748822 4.818023 1.087970 2.912116 3.432969 2.161813 7.312556 6.005799 3.901864 7.159146 3.435355 3.663027 3.968685 0.000000 4.927412 4.847709 3.303341 2.723731 2.756804 2.201375 4.134144 2.133083 2.588361 2.918755 1.092159 3.960304 4.186537 5.099301 3.909704 4.963141 4.996500 5.077648 3.110430 1.867482 2.589160 0.000000 7.335278 5.232315 4.858754 6.186935 2.167186 4.851245 7.259819 2.689765 6.704878 3.417581 3.848559 1.088251 3.860756 8.564489 8.061194 2.156372 8.899416 3.412950 2.628082 6.185558 4.334247 4.378935 0.000000 2.525050 10.781916 4.831323 3.446033 8.446261 4.654186 2.163889 7.108101 3.900357 8.874357 5.972637 9.477332 10.236837 1.088520 3.431053 10.753330 2.168367 11.118666 7.223411 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11.991570 0.000000 1.047428 8.986905 1.697586 2.537440 5.951170 2.402557 1.997191 4.478132 3.935933 6.753482 3.839332 6.766178 8.133383 3.254681 4.679359 8.143243 4.403228 8.769925 4.173439 4.660014 6.502944 4.591153 6.481426 3.564506 5.754594 8.860118 5.364300 9.854282 0.000000 10.458858 0.988916 8.342019 8.401651 4.370755 7.628525 9.786596 5.681590 8.037909 3.204298 6.188802 4.645575 1.972866 10.706688 9.100483 3.899256 10.389499 2.516500 6.450745 7.032806 3.519890 5.767185 5.720432 11.749409 9.069097 4.628914 11.240190 2.373827 9.923360 0.000000 1.0169703 0.1640171 0.1455243 -9.97590 -9.92689 -9.92597 -9.91804 -9.91787 -9.91694 -9.91691 -9.91566 -9.91347 -9.91066 -9.90812 -9.90496 -9.90461 -0.99183 -0.99144 -0.96433 -0.79904 -0.78943 -0.74333 -0.70983 -0.69023 -0.68180 -0.67816 -0.61118 -0.58614 -0.56841 -0.55974 -0.54993 -0.51512 -0.48571 -0.47390 -0.46585 -0.45887 -0.43452 -0.42890 -0.41733 -0.40666 -0.39739 -0.39279 -0.38855 -0.38504 -0.37420 -0.35263 -0.35204 -0.34437 -0.33676 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8.990085 6.003865 9.606274 10.389833 1.093720 3.460290 10.927085 2.187875 11.292884 7.137518 5.022357 8.414622 6.220700 9.507230 0.000000 5.305088 8.300856 5.844423 3.458150 7.318148 4.726300 3.935064 6.450770 2.169102 7.058103 5.090109 8.715350 8.250468 3.445288 1.094418 9.701958 2.189148 9.508955 7.099430 2.479264 6.101820 4.482444 9.123245 4.364835 0.000000 9.620985 4.640994 7.137477 8.475409 3.453888 7.114055 9.615004 4.656856 8.906453 3.924076 5.942783 2.174186 3.433649 10.924093 10.291613 1.094910 11.220754 2.171486 4.732391 8.274890 5.017220 6.280323 2.507891 11.775940 10.751343 0.000000 4.557577 10.493491 6.129629 3.946123 8.850686 5.420281 3.435804 7.690304 3.433684 8.919678 6.352262 10.142195 10.232252 2.163627 2.186190 11.310961 1.095789 11.364364 8.034631 4.329089 8.099799 6.123209 10.312300 2.521364 2.517689 12.287789 0.000000 10.574950 2.742377 8.208571 8.912272 3.947180 7.784466 10.245908 5.413154 8.944119 3.452859 6.371959 3.444039 2.190963 11.392356 10.226623 2.183197 11.380165 1.097683 5.957522 8.080574 4.335150 6.273004 4.349125 12.369197 10.436834 2.505986 12.370630 0.000000 1.049458 8.985299 1.523404 2.430743 5.776474 2.252631 1.944317 4.309827 3.848915 6.675849 3.672423 6.552035 8.049004 3.249414 4.634037 7.949899 4.388965 8.622190 3.916271 4.570534 6.495518 4.460658 6.217907 3.610079 5.710977 8.645726 5.361385 9.719097 0.000000 10.588272 0.989184 8.489626 8.531306 4.435880 7.722096 9.963777 5.754535 8.182841 3.237478 6.250789 4.698804 1.988961 10.897273 9.290467 3.940133 10.595904 2.540642 6.625333 7.168291 3.543258 5.749219 5.780993 11.952743 9.262700 4.664027 11.476541 2.383755 9.896836 0.000000 1.0141312 0.1605384 0.1385999 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7411 LenP2D= 24252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.61D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -803.130773498955 -803.234057189156 -0.103283690202 -803.353301579300 -0.119244390144 -802.743007858747 0.610293720553 -803.354069794375 -0.611061935627 -803.420070120746 -0.066000326372 -803.420869593638 -0.000799472891 -803.421016729375 -0.000147135738 -803.421034231956 -0.000017502581 -803.421039695462 -0.000005463506 -803.421031174897 0.000008520565 -803.421031373408 -0.000000198511 -803.421031300656 0.000000072752 -803.421031432274 -0.000000131618 -803.421031435751 -0.000000003477 -803.421031435906 -0.000000000156 -803.421031435934 -0.000000000027 -803.421031435935 -0.000000000002 -803.421031436 18 8.003475238459e+02 -4.158131010708e+03 1.412524780364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55890450e+00 1.12040632e+00 -1.33406146e-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 28 29 30 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.008056699 -0.043307815 0.000251271 -0.006930958 0.020321439 0.015148835 0.006074083 -0.080093583 -0.000129585 -0.005847379 0.006645923 -0.000122450 0.013008055 -0.007450976 -0.000639795 -0.006616910 0.061907325 0.000734993 0.011834350 0.004584909 -0.000477779 -0.023361423 -0.010617399 0.000487494 -0.012801279 0.002984435 0.000479366 -0.004242997 0.003518616 -0.001817339 0.023411032 0.011350400 0.001235276 -0.002316604 -0.008234177 -0.002686771 0.005650602 0.000351028 0.000717849 -0.002024326 -0.008322259 0.000089578 0.004462170 0.011677737 -0.000137868 -0.007766943 -0.005888290 -0.007955609 0.005880208 0.013788546 -0.000190262 0.000790155 -0.000729903 -0.000531319 0.005219489 0.001247815 -0.003499263 0.002136595 0.002663134 0.000051763 0.001689105 0.001292692 0.002637855 -0.005915606 -0.000279112 -0.000057352 0.001504020 -0.003709563 -0.002384266 0.001957341 -0.002539016 -0.000095151 -0.001011022 0.005069928 0.000038868 -0.002081625 -0.001240752 -0.001887722 0.002591042 0.001128332 -0.000110298 -0.007687412 0.003484311 0.000959066 0.010105338 0.020270872 -0.000389879 0.000347599 0.000125399 0.000280493 0.080093583 0.013522196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -803.439358466342 -803.439400754375 -0.000042288034 -803.439399886170 0.000000868205 -803.439401023617 -0.000001137447 -803.439401036164 -0.000000012547 -803.439401061533 -0.000000025370 -803.439401062010 -0.000000000477 -803.439401062040 -0.000000000030 -803.439401062047 -0.000000000008 -803.439401062 9 7.995101274978e+02 -4.130100376487e+03 1.398931880471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V -18.808128 -18.770855 -18.761308 -9.996433 -9.987406 -9.977311 -9.938407 -9.931691 -9.930527 -9.928139 -9.926991 -9.922933 -9.921659 -9.921433 -9.920866 -9.920592 -9.911258 -9.908591 -0.986524 -0.972019 -0.936538 -0.799184 -0.783464 -0.742337 -0.707803 -0.694333 -0.683241 -0.676176 -0.613388 -0.584905 -0.570732 -0.558549 -0.546004 -0.512978 -0.488715 -0.469706 -0.464431 -0.463273 -0.437229 -0.429132 -0.415742 -0.407045 -0.394983 -0.384901 -0.382877 -0.381092 -0.375415 -0.354933 -0.341207 -0.341120 -0.340419 -0.333463 -0.328046 -0.318468 -0.312358 -0.296006 -0.295874 -0.276202 -0.240192 -0.225860 -0.218455 -0.214796 -0.200268 -0.122851 -0.069715 -0.045957 -0.034720 -0.015959 0.018707 0.027900 0.067109 0.079220 0.094303 0.095268 0.113697 0.114408 0.116639 0.127326 0.133881 0.136989 0.141782 0.153140 0.157133 0.185260 0.193213 0.198646 0.203543 0.207632 0.220639 0.226535 0.238988 0.246666 0.247223 0.258490 0.261193 0.261800 0.268135 0.282812 0.287281 0.292831 0.303889 0.310452 0.316031 0.321935 0.327071 0.337123 0.343124 0.347813 0.353338 0.358098 0.363132 0.365235 0.367431 0.380289 0.382057 0.388927 0.392206 0.393754 0.399802 0.401930 0.407502 0.415915 0.419900 0.425871 0.440499 0.462299 0.463282 0.475928 0.482813 0.489330 0.503645 0.511786 0.513197 0.517802 0.534780 0.548900 0.575693 0.601355 0.605711 0.608541 0.614281 0.638898 0.663296 0.668885 0.682178 0.696194 0.700155 0.715139 0.726250 0.728724 0.747918 0.761794 0.810574 0.837303 0.868307 0.896117 0.907336 0.908786 0.927722 0.945801 0.955673 0.962902 0.975436 0.995289 1.002288 1.017867 1.027464 1.048503 1.071982 1.103614 1.120534 1.130525 1.148452 1.173050 1.185513 1.208677 1.230468 1.247736 1.286180 1.391785 1.433736 1.443487 1.510089 1.659691 1.705335 1.769387 22.232500 22.383504 22.481349 22.500940 22.523984 22.558797 22.569809 22.603311 22.639315 22.664115 22.683520 22.711648 22.744382 22.766842 22.779167 41.502701 41.542959 41.555264 29.116906 29.115719 29.117378 15.955845 15.956660 15.955872 15.954897 15.953614 15.954768 15.955678 15.952924 15.954593 15.953201 15.956077 15.952719 15.954626 15.955461 15.954144 2.580310 2.431709 2.684655 1.539949 1.558423 1.620389 1.659315 1.699010 1.670952 1.739540 1.633082 1.570720 1.644340 1.468193 1.663768 1.496090 1.363905 1.379467 1.450388 1.493726 1.494332 1.470211 1.424019 1.378010 1.316965 1.386100 1.191576 1.900217 1.244749 1.586125 1.614384 1.443919 1.577673 1.485763 1.621880 1.477526 1.861228 1.468816 2.001574 1.284410 1.371597 1.385881 2.484045 1.602263 1.662794 1.644496 1.465757 1.546799 1.600762 1.637604 1.479506 1.717303 1.319318 1.365006 1.741187 1.603205 1.951002 1.444861 1.230782 1.366441 1.302178 1.641465 1.408207 1.412514 1.692064 2.081223 1.658732 1.787757 1.366537 1.310961 1.502616 1.292810 1.103119 1.455864 1.289899 1.322857 1.284623 1.789175 1.196847 1.300105 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PT2616.600S Thu Feb 8 05:59:33 2018 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 30 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.411601 -0.428899 -0.303018 0.151657 0.437248 0.177520 0.153603 -0.272327 -0.323027 -0.528734 -0.277304 -0.437031 0.314347 -0.363506 -0.291818 -0.179924 -0.188549 -0.429183 0.270293 0.214735 0.278868 0.232767 0.250144 0.262284 0.234194 0.231206 0.234371 0.233126 0.401170 0.357387 0.00000 -9.97731 -9.93841 -9.93169 -9.93053 -9.92814 -9.92699 -9.92293 -9.92166 -9.92143 -9.92087 -9.92059 -9.91126 -9.90859 -0.98652 -0.97202 -0.93654 -0.79918 -0.78346 -0.74234 -0.70780 -0.69433 -0.68324 -0.67618 -0.61339 -0.58491 -0.57073 -0.55855 -0.54600 -0.51298 -0.48872 -0.46971 -0.46443 -0.46327 -0.43723 -0.42913 -0.41574 -0.40705 -0.39498 -0.38490 -0.38288 -0.38109 -0.37541 -0.35493 -0.34121 -0.34112 -0.34042 -0.33346 -0.32805 -0.31847 -0.31236 -0.29601 -0.29587 -0.27620 -0.24019 -0.22586 -0.21846 -0.21480 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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|30 H 1S|2S 1.13231 0.85941 0.94829 0.90071 1.20703 1.02911 1.21614 0.36413 0.26078 0.48093 1.13231 0.85944 0.94871 0.89924 1.08860 1.07387 1.29210 0.29386 0.33709 0.51062 1.13246 0.85928 0.95814 0.90327 1.30256 1.03540 1.04787 0.47829 0.24120 0.40234 1.17426 0.81389 0.74312 0.47766 0.89013 0.90653 0.83556 -0.09578 -0.13201 0.23701 1.17438 0.81393 0.75846 0.41649 0.91501 0.90478 0.77996 -0.13951 -0.31025 0.17025 1.17459 0.81372 0.78609 0.35684 0.94802 0.82790 0.70363 -0.01166 0.03670 0.16785 1.17449 0.81385 0.77619 0.34556 0.95848 0.79242 0.76497 0.00577 0.04606 0.17468 1.17445 0.81385 0.76088 0.57919 0.92219 0.94753 0.71538 -0.02292 0.17352 0.20564 1.17439 0.81398 0.75398 0.55833 0.94573 0.90158 0.75843 0.11694 0.07701 0.22838 1.17430 0.81399 0.74619 0.57728 0.91624 0.92069 0.79884 0.15656 0.15754 0.23207 1.17433 0.81390 0.74911 0.55321 0.90840 0.92794 0.79328 0.01796 0.11202 0.24886 1.17438 0.81405 0.75149 0.56238 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0.291915 -0.355276 -0.279987 -0.200016 -0.191152 -0.398076 0.275590 0.218841 0.250332 0.218097 0.242375 0.257048 0.230966 0.232552 0.232528 0.226801 0.385744 0.359018 0.00000 -1.89746764e+00 1.20499845e+00 4.42113455e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8229 3.0628 1.1237 5.8227 -72.5804 -103.9334 -110.9340 9.1570 0.5419 1.5297 23.2355 -8.1175 -15.1181 9.1570 0.5419 1.5297 -182.2562 16.3517 12.7088 -31.6904 83.0350 37.2850 -4.4418 0.6024 11.8070 -15.2342 -6318.6637 -1239.1737 -249.5209 14.3536 107.6552 176.1630 -155.5210 259.8326 -175.2606 -1416.0038 -1510.5959 -260.9817 29.9689 109.6806 14.0278 0 -803.4394011 7.251E-9 6.657E-5 17.275047,-6.0351374,-11.2399096,6.8080139,0.402891,1.1373277 C01 [X(C15H12O3)] -1.8974676 1.2049985 0.4421135 @ -0.000245541 -0.000169222 -0.000036295 -0.000003463 0.000010256 0.000031415 -0.000004140 0.000088321 0.000019667 0.000081534 -0.000098721 -0.000036094 0.000078540 -0.000070892 -0.000017838 -0.000069963 -0.000069201 -0.000006506 -0.000028408 0.000255043 0.000076733 -0.000112928 0.000005166 0.000019528 -0.000014237 -0.000027410 -0.000004953 -0.000048070 0.000115439 -0.000000296 0.000088895 -0.000044056 -0.000000881 0.000029263 0.000008537 0.000000298 0.000077920 -0.000045108 -0.000036119 -0.000008942 -0.000185357 -0.000049417 0.000101039 0.000021802 0.000003519 -0.000012733 -0.000014578 -0.000017688 -0.000057402 0.000131786 0.000041738 -0.000055740 0.000020775 0.000028233 -0.000005490 0.000007752 -0.000020284 0.000020791 0.000008890 0.000004889 -0.000023766 -0.000013362 0.000026916 -0.000007871 -0.000003965 -0.000020887 -0.000004580 0.000003026 0.000001248 -0.000009154 0.000024326 0.000008782 -0.000010534 -0.000004587 0.000007204 -0.000003665 0.000003973 0.000002300 0.000002189 -0.000009961 0.000001812 0.000019293 -0.000018864 -0.000010289 0.000234345 0.000057464 -0.000000566 -0.000007184 0.000012728 -0.000016170 228.1586999999999 AuxInfo=1/0/N:15,17,16,12,18,9,14,8,11,10,5,13,4,7,6,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:30OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s1s4;s5;s4;s5;s6s8;s5;s2s10;s7;s9;s12;s14s15;s13s16;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000252074 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:15,17,16,12,18,9,14,8,11,10,5,13,4,7,6,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:30OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s1s4;s5;s4;s5;s6s8;s5;s2s10;s7;s9;s12;s14s15;s13s16;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18322.inp" -scrdir="/scratch/" chk=000252074-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000252074 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000254 0.000075 0.042044 0.015119 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.691084e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1128.2189818756 204 480 204 63 63 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 30 30 30 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 0 228.1586999999999 AuxInfo=1/0/N:15,17,16,12,18,9,14,8,11,10,5,13,4,7,6,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:30OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s1s4;s5;s4;s5;s6s8;s5;s2s10;s7;s9;s12;s14s15;s13s16;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.648294 0.000000 2.486706 7.607583 0.000000 2.460373 7.556346 2.400312 0.000000 6.629446 3.707385 4.274652 5.118411 0.000000 2.867664 6.787399 1.307505 1.475238 3.873821 0.000000 1.370625 8.992911 2.800772 1.448511 6.371240 2.510091 0.000000 5.168527 4.930479 2.813122 3.822131 1.466995 2.471991 4.982010 0.000000 3.735076 7.193679 3.723512 1.428879 5.454580 2.560222 2.466962 4.410009 0.000000 7.410096 2.392814 5.253127 5.524986 1.422015 4.546740 6.908977 2.537793 5.491429 0.000000 4.341037 5.322094 2.401857 2.573513 2.546610 1.473443 3.874124 1.371502 3.039212 3.077007 0.000000 7.499420 4.221556 5.031140 6.304522 1.427021 4.940903 7.444554 2.483587 6.791920 2.453314 3.789975 0.000000 8.806674 1.404640 6.598378 6.926022 2.452309 5.947942 8.315815 3.815462 6.822999 1.407807 4.481490 2.818104 0.000000 2.396197 9.911586 4.221269 2.487089 7.600583 3.818003 1.420596 6.268699 2.834734 7.984204 5.058959 8.749914 9.375587 0.000000 4.210826 8.307361 4.868021 2.467929 6.837814 3.838634 2.840676 5.810893 1.401361 6.785170 4.440414 8.187630 8.071809 2.457197 0.000000 8.884187 3.746943 6.427142 7.562371 2.462071 6.256232 8.766317 3.784617 7.905230 2.829169 4.999421 1.408668 2.441524 10.034955 9.278761 0.000000 3.680044 9.607945 5.060269 2.850343 7.794232 4.324545 2.444731 6.607536 2.443155 7.927642 5.279268 9.067965 9.265901 1.402310 1.424581 10.256232 0.000000 9.477642 2.476406 7.112980 7.842479 2.849499 6.692842 9.162484 4.315543 7.931481 2.458797 5.290558 2.448851 1.419278 10.326659 9.240659 1.412215 10.357285 0.000000 4.890246 5.865501 2.405181 4.088680 2.191763 2.617292 5.002328 1.099712 4.966206 3.492928 2.099540 2.647561 4.643987 6.381524 6.337961 4.054366 6.938906 4.881209 0.000000 4.638862 6.181164 4.097764 2.189542 4.838889 2.804576 3.465080 4.031278 1.094230 4.650054 2.708445 6.238465 5.919548 3.928816 2.153757 7.231401 3.429454 7.108710 4.792185 0.000000 7.105684 2.569525 5.197775 4.988309 2.203062 4.263073 6.423434 2.809906 4.715604 1.093794 2.826681 3.459485 2.152175 7.366960 5.929914 3.922388 7.155686 3.434674 3.890830 3.776246 0.000000 4.962207 4.775448 3.370115 2.782109 2.836552 2.213817 4.217892 2.149051 2.689957 2.824956 1.093384 4.235745 4.196040 5.187606 4.036239 5.249517 5.111178 5.246376 3.088851 2.003662 2.206479 0.000000 7.223226 5.316955 4.740276 6.385814 2.183157 4.938724 7.368946 2.677875 7.084538 3.444467 4.048763 1.095591 3.913688 8.738285 8.484208 2.176611 9.220618 3.441590 2.369749 6.682682 4.368936 4.724618 0.000000 2.595247 10.969534 4.840752 3.465323 8.522578 4.671385 2.162095 7.143343 3.928189 8.990084 6.003864 9.606274 10.389833 1.093720 3.460289 10.927085 2.187875 11.292884 7.137518 5.022356 8.414621 6.220699 9.507229 0.000000 5.305088 8.300856 5.844423 3.458150 7.318149 4.726300 3.935065 6.450771 2.169103 7.058103 5.090109 8.715351 8.250469 3.445288 1.094417 9.701959 2.189148 9.508955 7.099431 2.479264 6.101820 4.482445 9.123245 4.364834 0.000000 9.620985 4.640993 7.137477 8.475409 3.453888 7.114055 9.615004 4.656856 8.906452 3.924076 5.942783 2.174186 3.433649 10.924093 10.291613 1.094910 11.220754 2.171486 4.732391 8.274890 5.017220 6.280323 2.507891 11.775940 10.751344 0.000000 4.557576 10.493491 6.129629 3.946123 8.850687 5.420281 3.435804 7.690305 3.433685 8.919679 6.352262 10.142196 10.232252 2.163627 2.186190 11.310961 1.095789 11.364364 8.034631 4.329089 8.099799 6.123210 10.312300 2.521363 2.517688 12.287789 0.000000 10.574951 2.742376 8.208571 8.912273 3.947180 7.784466 10.245908 5.413154 8.944118 3.452859 6.371960 3.444039 2.190962 11.392356 10.226624 2.183197 11.380165 1.097683 5.957523 8.080574 4.335150 6.273004 4.349125 12.369196 10.436835 2.505986 12.370630 0.000000 1.049459 8.985300 1.523404 2.430743 5.776474 2.252631 1.944317 4.309827 3.848916 6.675849 3.672423 6.552036 8.049004 3.249414 4.634037 7.949899 4.388965 8.622189 3.916271 4.570535 6.495519 4.460658 6.217907 3.610079 5.710978 8.645726 5.361385 9.719097 0.000000 10.588273 0.989184 8.489626 8.531306 4.435880 7.722097 9.963777 5.754535 8.182841 3.237479 6.250789 4.698804 1.988962 10.897274 9.290468 3.940133 10.595904 2.540642 6.625333 7.168292 3.543258 5.749219 5.780994 11.952743 9.262701 4.664027 11.476542 2.383755 9.896836 0.000000 C15H12O3 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 0 228.1586999999999 AuxInfo=1/0/N:15,17,16,12,18,9,14,8,11,10,5,13,4,7,6,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:30OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s1s4;s5;s4;s5;s6s8;s5;s2s10;s7;s9;s12;s14s15;s13s16;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0141313 0.1605384 0.1385999 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= 8778 NPrTT= 45564 LenC2= 7411 LenP2D= 24252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.61D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -803.166107168237 -803.259237335181 -0.093130166944 -803.346126228311 -0.086888893130 -802.671469371299 0.674656857012 -803.374271898432 -0.702802527133 -803.435010026429 -0.060738127997 -803.438856610143 -0.003846583715 -803.439369693669 -0.000513083525 -803.439433105270 -0.000063411601 -803.439443570178 -0.000010464908 -803.439465148967 -0.000021578789 -803.439464971850 0.000000177116 -803.439465371974 -0.000000400124 -803.439465405861 -0.000000033887 -803.439465429482 -0.000000023620 -803.439465430520 -0.000000001038 -803.439465430601 -0.000000000081 -803.439465430625 -0.000000000024 -803.439465430623 0.000000000002 -803.439465431 19 7.995097304264e+02 -4.130099537553e+03 1.398931359821e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941021. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.55D-15 1.08D-09 XBig12= 1.47D+03 2.43D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.55D-15 1.08D-09 XBig12= 1.68D+02 2.39D+00. 90 vectors produced by pass 2 Test12= 9.55D-15 1.08D-09 XBig12= 6.77D-01 7.64D-02. 90 vectors produced by pass 3 Test12= 9.55D-15 1.08D-09 XBig12= 5.85D-04 3.05D-03. 76 vectors produced by pass 4 Test12= 9.55D-15 1.08D-09 XBig12= 1.30D-07 4.91D-05. 14 vectors produced by pass 5 Test12= 9.55D-15 1.08D-09 XBig12= 8.97D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 9.55D-15 1.08D-09 XBig12= 2.44D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 9.36D-15 Solved reduced A of dimension 452 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.461 16.215 193.350 0.210 0.002 66.528 717.140 23.138 459.590 0.837 -0.155 97.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1657.100S Thu Feb 8 06:06:35 2018 -18.80813 -18.77085 -18.76131 -9.99644 -9.98742 -9.97731 -9.93842 -9.93170 -9.93054 -9.92815 -9.92699 -9.92293 -9.92168 -9.92144 -9.92088 -9.92061 -9.91126 -9.90859 -0.98653 -0.97202 -0.93654 -0.79920 -0.78347 -0.74234 -0.70780 -0.69434 -0.68325 -0.67618 -0.61339 -0.58491 -0.57074 -0.55855 -0.54601 -0.51299 -0.48872 -0.46971 -0.46444 -0.46328 -0.43724 -0.42913 -0.41574 -0.40705 -0.39499 -0.38490 -0.38288 -0.38109 -0.37543 -0.35494 -0.34121 -0.34112 -0.34042 -0.33347 -0.32805 -0.31848 -0.31237 -0.29601 -0.29587 -0.27621 -0.24019 -0.22586 -0.21845 -0.21480 -0.20027 -0.12286 -0.06972 -0.04596 -0.03472 -0.01596 0.01870 0.02790 0.06710 0.07919 0.09430 0.09526 0.11369 0.11439 0.11663 0.12731 0.13389 0.13698 0.14178 0.15314 0.15711 0.18524 0.19318 0.19864 0.20351 0.20760 0.22063 0.22653 0.23896 0.24665 0.24713 0.25849 0.26112 0.26178 0.26814 0.28277 0.28728 0.29281 0.30386 0.31043 0.31600 0.32192 0.32707 0.33711 0.34312 0.34780 0.35333 0.35807 0.36313 0.36522 0.36735 0.38029 0.38206 0.38891 0.39219 0.39374 0.39979 0.40191 0.40747 0.41588 0.41989 0.42583 0.44048 0.46230 0.46327 0.47593 0.48284 0.48933 0.50364 0.51180 0.51319 0.51780 0.53477 0.54890 0.57569 0.60135 0.60571 0.60855 0.61428 0.63891 0.66329 0.66888 0.68217 0.69622 0.70017 0.71516 0.72625 0.72873 0.74791 0.76180 0.81059 0.83729 0.86832 0.89612 0.90730 0.90878 0.92770 0.94579 0.95568 0.96293 0.97541 0.99528 1.00227 1.01783 1.02741 1.04847 1.07198 1.10360 1.12055 1.13049 1.14843 1.17305 1.18550 1.20871 1.23045 1.24771 1.28615 1.39175 1.43371 1.44350 1.51005 1.65969 1.70533 1.76939 22.23249 22.38350 22.48134 22.50093 22.52397 22.55880 22.56980 22.60330 22.63931 22.66412 22.68351 22.71165 22.74437 22.76684 22.77916 41.50270 41.54296 41.55527 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 30 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.398864 -0.435847 -0.360775 0.149480 0.516382 0.196313 0.147711 -0.269640 -0.328860 -0.493759 -0.299090 -0.420519 0.292039 -0.355240 -0.279986 -0.200015 -0.191151 -0.398142 0.275571 0.218847 0.250348 0.218142 0.242365 0.257035 0.230983 0.232566 0.232524 0.226837 0.385732 0.359015 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C C C C C C C C C -0.013132 -0.076831 -0.360775 0.149480 0.516382 0.196313 0.147711 0.005930 -0.110013 -0.243412 -0.080948 -0.178154 0.292039 -0.098205 -0.049003 0.032551 0.041373 -0.171305 0.00000 -1.98394439e+00 1.14563776e+00 -8.34806122e-03 3.83461447e+02 1.62152052e+01 1.93350007e+02 2.09839653e-01 2.30436508e-03 6.65282524e+01 -0.0006 0.0006 0.0006 4.4604 6.9564 8.6646 25.3748 39.2914 53.1432 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 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|A|A|A 24.6509 39.2838 53.1382 96.1471 140.4200 159.5898 162.6449 207.0010 224.1594 253.7273 280.7381 330.4760 349.9665 403.0565 427.4683 428.1410 448.7937 458.8741 514.3434 515.6267 522.2493 550.6531 575.9331 579.1640 658.1530 664.1136 695.2065 729.0983 750.2413 765.9373 788.6420 802.9496 855.7288 861.1075 871.5039 883.2160 894.7910 944.7754 962.2165 969.8736 983.5473 986.2589 998.0857 1012.3158 1022.3614 1029.5119 1089.4480 1125.8026 1141.6962 1172.1721 1178.1748 1189.9202 1218.8082 1240.7704 1257.1168 1282.2317 1302.0758 1304.8127 1326.9373 1367.1213 1396.1218 1403.6784 1427.8876 1466.4203 1472.7077 1482.8418 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