Gaussian 09 GINC-KIMIK2079 CBGUSER 000220160 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.11529999999993 0 1 AuxInfo=1/0/N:7,8,9,13,11,14,6,12,10,15,5,2,1,3,4/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:29OOOO1CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s6;s2s11;s10;s12s13;s3s4s14;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s13;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10879.inp" -scrdir="/scratch/" chk=000220160.chk nprocshared=4 mem=3GB #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 000220160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 10 27 12 28 15 29 15 6 7 8 9 10 11 16 17 18 19 20 21 22 23 24 13 12 25 14 14 26 15 1.3845 0.989 1.3536 1.0273 1.3699 0.9995 1.225 1.5336 1.5399 1.5394 1.5394 1.438 1.3814 1.0953 1.0964 1.0953 1.0944 1.0944 1.0997 1.0944 1.0944 1.0997 1.3829 1.4212 1.0927 1.4058 1.4157 1.0911 1.4557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 12 15 6 6 6 7 7 8 5 5 10 5 5 5 16 16 17 5 5 5 19 19 20 5 5 5 22 22 23 1 1 6 6 6 12 2 2 11 10 10 14 12 12 13 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 27 28 29 7 8 9 8 9 9 10 11 11 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 6 13 13 12 25 25 11 14 14 14 26 26 13 15 15 4 14 14 111.2785 112.7848 111.6849 112.034 108.3083 108.3117 108.7179 108.7142 110.7671 120.696 122.4661 116.8379 111.9725 110.6636 111.9741 106.8652 108.2325 106.8639 111.6811 111.2307 111.3184 107.7254 107.5432 107.1226 111.2332 111.6831 111.3222 107.7254 107.1231 107.5339 116.141 120.9094 122.9496 121.0555 122.1649 116.7795 114.7828 123.9183 121.2989 119.5895 121.7912 118.6193 118.2685 119.7171 122.0144 119.0855 114.3847 126.5298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 29 29 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 11 11 5 5 10 10 1 1 6 6 6 6 25 25 2 2 11 11 10 10 26 26 12 12 13 13 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 12 12 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 6 13 11 14 4 14 10 11 10 11 10 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 13 1 13 12 25 12 25 14 26 14 26 2 14 2 14 13 15 13 15 12 15 12 15 3 4 3 4 -179.87 0.1466 179.9571 -0.0509 -0.0135 179.9911 -179.9837 0.0142 60.1111 -119.891 -60.0809 119.917 60.8884 -179.9996 -60.8882 -179.4461 -60.3341 58.7773 -58.779 60.333 179.4444 58.863 179.2569 -61.3588 -63.0978 57.2961 176.6804 177.5096 -62.0965 57.2878 -179.2302 -58.8334 61.3807 -57.2696 63.1273 -176.6587 62.1252 -177.4779 -57.2639 -0.006 179.977 179.996 -0.021 -179.9936 0.0052 0.0044 -179.9969 -179.9897 0.0154 0.028 -179.9668 179.9968 0.0045 -0.002 -179.9943 -179.9895 0.0216 0.002 -179.9868 -0.0178 179.9707 179.9772 -0.0343 -179.9857 0.0194 0.0259 -179.969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6470 LenP2D= 21920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.70D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00246 0.00256 0.00923 0.01360 0.01397 0.01637 0.01758 0.01891 0.01905 0.01967 0.01982 0.02090 0.02092 0.02126 0.02147 0.02329 0.03097 0.05123 0.05206 0.05240 0.05414 0.05430 0.05632 0.05643 0.05716 0.05794 0.13832 0.14902 0.15912 0.15947 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16025 0.16163 0.17793 0.18138 0.20669 0.23294 0.23995 0.24838 0.24988 0.25002 0.25722 0.26436 0.28037 0.28471 0.28610 0.29855 0.32971 0.33653 0.33976 0.34078 0.34205 0.34226 0.34308 0.34311 0.34324 0.34372 0.34640 0.34701 0.36135 0.40034 0.40800 0.42085 0.43250 0.47103 0.47631 0.47958 0.49407 0.49745 0.49963 0.53418 0.57635 0.82029 RFO step: Lambda=-1.44521060D-06. 1 2 3 0.00169692 0.00000242 0.00000000 0.00000192 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.67448 1.86987 2.61359 1.92181 2.63196 1.87975 2.41577 2.92020 2.93158 2.94939 2.94950 2.72363 2.66332 2.08933 2.08819 2.08937 2.08951 2.09045 2.08068 2.09020 2.08959 2.08055 2.64472 2.67607 2.06209 2.70544 2.68760 2.07194 2.75529 1.92264 1.89009 1.89804 1.95566 1.91206 1.91129 1.88312 1.88266 1.91863 2.12936 2.11672 2.03710 1.95549 1.90051 1.95561 1.87707 1.89500 1.87694 1.93259 1.90930 1.94282 1.88593 1.89732 1.89459 1.90921 1.93205 1.94313 1.88596 1.89442 1.89780 2.06106 2.10122 2.12090 2.14426 2.10638 2.03255 2.05683 2.14275 2.08360 2.11050 2.11033 2.06235 2.07000 2.07140 2.14178 2.10011 2.01356 2.16951 3.14045 -0.00138 -3.14094 0.00029 -0.00071 -3.14071 3.14152 -0.00125 1.05213 -2.09064 -1.05336 2.08706 1.06645 3.14058 -1.06857 -3.11048 -1.03636 1.03768 -1.03854 1.03559 3.10963 1.06670 -3.13981 -1.04605 -1.06663 1.01004 3.10380 -3.11546 -1.03879 1.05497 3.13715 -1.06972 1.04347 -1.01345 1.06286 -3.10713 1.03567 3.11198 -1.05801 -0.00046 3.14137 -3.14093 0.00090 -3.14094 0.00029 -0.00046 3.14076 3.14133 -0.00002 -0.00050 3.14133 3.14086 -0.00037 -0.00038 3.14157 -3.14043 0.00129 0.00079 -3.14068 -0.00036 3.14110 3.14100 -0.00072 3.14119 0.00126 -0.00027 -3.14021 -0.00004 -0.00007 -0.00038 0.00004 -0.00019 -0.00005 0.00022 -0.00008 -0.00001 -0.00002 -0.00002 0.00002 0.00006 0.00004 0.00001 0.00004 0.00002 0.00002 0.00006 0.00002 0.00002 0.00005 0.00004 0.00015 -0.00001 -0.00011 0.00019 -0.00002 0.00005 0.00001 -0.00016 0.00010 0.00002 -0.00004 -0.00003 0.00003 0.00002 -0.00001 -0.00017 0.00013 0.00004 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00015 0.00016 -0.00001 -0.00003 0.00004 -0.00001 0.00016 -0.00016 -0.00001 -0.00003 0.00000 0.00003 0.00004 -0.00019 0.00015 0.00012 0.00004 -0.00016 -0.00001 -0.00001 -0.00007 -0.00005 0.00005 -0.00006 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00004 0.00003 0.00000 0.00002 0.00001 -0.00005 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00003 0.00005 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00003 -0.00008 0.00002 -0.00009 -0.00009 -0.00002 0.00036 -0.00068 0.00048 -0.00003 -0.00019 0.00005 -0.00002 -0.00011 -0.00011 -0.00001 -0.00018 0.00006 0.00008 0.00006 0.00008 0.00010 0.00007 0.00010 0.00008 0.00006 0.00002 -0.00001 0.00013 -0.00022 -0.00010 0.00004 0.00037 -0.00023 -0.00014 0.00014 -0.00037 -0.00004 0.00000 0.00008 0.00010 0.00023 0.00001 -0.00008 0.00007 -0.00001 -0.00020 -0.00003 0.00012 0.00000 0.00012 0.00000 -0.00004 0.00004 -0.00002 -0.00001 0.00004 -0.00004 0.00001 0.00002 -0.00004 0.00007 -0.00002 -0.00002 0.00017 -0.00014 -0.00001 0.00016 -0.00015 -0.00005 0.00004 0.00001 0.00006 0.00004 -0.00010 0.00000 -0.00027 0.00026 0.00028 -0.00018 -0.00010 0.00019 0.00017 -0.00022 -0.00014 0.00025 -0.00025 -0.00024 -0.00013 -0.00008 0.00002 -0.00035 -0.00025 0.00029 0.00031 0.00032 0.00007 0.00009 0.00010 0.00045 0.00046 0.00048 0.00015 0.00009 0.00014 0.00057 0.00052 0.00056 0.00028 0.00022 0.00027 -0.00007 -0.00014 -0.00015 -0.00046 -0.00053 -0.00054 -0.00017 -0.00025 -0.00025 0.00000 0.00002 -0.00010 -0.00008 -0.00005 -0.00003 0.00005 0.00007 0.00006 0.00007 0.00004 0.00005 0.00009 0.00002 0.00007 0.00000 -0.00014 -0.00016 -0.00005 -0.00008 0.00002 0.00005 0.00002 0.00005 0.00010 -0.00042 0.00008 -0.00045 0.00001 -0.00013 -0.00100 0.00085 -0.00081 -0.00010 0.00039 -0.00012 0.00002 0.00007 0.00009 0.00024 0.00039 0.00008 -0.00006 0.00008 -0.00001 -0.00004 0.00009 -0.00003 -0.00001 0.00008 0.00009 0.00050 -0.00022 0.00008 0.00067 -0.00012 -0.00012 0.00041 -0.00025 0.00052 0.00066 -0.00053 -0.00052 0.00041 0.00035 -0.00035 -0.00052 0.00051 0.00002 0.00019 0.00022 0.00015 -0.00028 -0.00008 -0.00023 0.00017 0.00027 -0.00006 0.00015 -0.00029 -0.00025 0.00027 0.00015 -0.00006 0.00018 -0.00028 -0.00026 -0.00042 0.00036 0.00005 0.00002 0.00006 -0.00008 0.00051 -0.00039 -0.00012 -0.00008 -0.00015 0.00022 0.00011 -0.00021 0.00010 0.00031 0.00014 -0.00045 -0.00053 -0.00046 -0.00215 -0.00142 0.00232 -0.00232 0.00034 0.00063 -0.00024 0.00005 0.00085 0.00114 0.00069 0.00060 0.00055 0.00071 0.00062 0.00056 0.00071 0.00061 0.00056 0.00006 0.00052 0.00035 -0.00068 -0.00022 -0.00039 -0.00113 -0.00068 -0.00084 -0.00077 -0.00029 -0.00056 -0.00006 0.00042 0.00014 0.00043 0.00091 0.00064 0.00012 0.00005 -0.00015 -0.00023 -0.00015 0.00017 0.00012 0.00044 -0.00006 0.00011 0.00001 0.00019 0.00089 0.00019 0.00059 -0.00012 -0.00114 -0.00142 -0.00040 -0.00068 0.00030 0.00060 0.00013 0.00043 0.00107 -0.00378 0.00077 -0.00408 -0.00008 -0.00016 -0.00064 0.00018 -0.00032 -0.00012 0.00020 -0.00006 0.00000 -0.00003 -0.00003 0.00022 0.00021 0.00014 0.00002 0.00014 0.00007 0.00006 0.00016 0.00007 0.00007 0.00014 0.00011 0.00049 -0.00009 -0.00015 0.00057 -0.00007 0.00025 0.00018 -0.00039 0.00066 0.00029 -0.00057 -0.00052 0.00049 0.00045 -0.00012 -0.00052 0.00043 0.00009 0.00018 0.00002 0.00012 -0.00016 -0.00008 -0.00010 0.00017 0.00022 -0.00002 0.00013 -0.00030 -0.00020 0.00023 0.00016 -0.00004 0.00014 -0.00020 -0.00028 -0.00044 0.00053 -0.00009 0.00001 0.00023 -0.00023 0.00046 -0.00035 -0.00011 -0.00001 -0.00011 0.00012 0.00012 -0.00048 0.00036 0.00059 -0.00004 -0.00055 -0.00034 -0.00029 -0.00237 -0.00155 0.00257 -0.00258 0.00010 0.00049 -0.00032 0.00007 0.00050 0.00089 0.00098 0.00090 0.00086 0.00078 0.00070 0.00066 0.00115 0.00107 0.00103 0.00022 0.00061 0.00049 -0.00010 0.00030 0.00017 -0.00085 -0.00046 -0.00058 -0.00084 -0.00043 -0.00071 -0.00052 -0.00011 -0.00039 0.00026 0.00067 0.00039 0.00012 0.00007 -0.00025 -0.00031 -0.00020 0.00014 0.00017 0.00051 0.00000 0.00018 0.00006 0.00024 0.00099 0.00020 0.00066 -0.00012 -0.00128 -0.00159 -0.00045 -0.00076 0.00033 0.00065 0.00015 0.00048 0.00117 -0.00420 0.00085 -0.00453 2.67440 1.86971 2.61295 1.92198 2.63164 1.87963 2.41597 2.92014 2.93158 2.94936 2.94948 2.72385 2.66353 2.08947 2.08821 2.08951 2.08958 2.09051 2.08084 2.09027 2.08966 2.08069 2.64483 2.67656 2.06200 2.70530 2.68817 2.07186 2.75554 1.92282 1.88970 1.89870 1.95595 1.91149 1.91077 1.88361 1.88310 1.91851 2.12884 2.11715 2.03719 1.95567 1.90053 1.95573 1.87690 1.89492 1.87684 1.93276 1.90952 1.94281 1.88605 1.89703 1.89439 1.90944 1.93220 1.94309 1.88609 1.89422 1.89752 2.06062 2.10175 2.12082 2.14427 2.10660 2.03232 2.05729 2.14241 2.08349 2.11049 2.11022 2.06247 2.07012 2.07092 2.14214 2.10070 2.01352 2.16896 3.14010 -0.00167 3.13988 -0.00127 0.00186 3.13989 -3.14156 -0.00075 1.05181 -2.09057 -1.05286 2.08795 1.06743 3.14148 -1.06771 -3.10970 -1.03565 1.03835 -1.03739 1.03666 3.11066 1.06692 -3.13920 -1.04556 -1.06673 1.01034 3.10398 -3.11631 -1.03925 1.05439 3.13631 -1.07015 1.04276 -1.01397 1.06274 -3.10753 1.03592 3.11264 -1.05763 -0.00034 3.14144 -3.14118 0.00060 -3.14114 0.00043 -0.00029 3.14128 3.14133 0.00015 -0.00045 3.14156 -3.14134 -0.00017 0.00028 3.14145 3.14148 -0.00030 0.00034 -3.14144 -0.00004 -3.14143 3.14115 -0.00024 -3.14082 -0.00294 0.00057 3.13845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000384 0.000069 0.009150 0.001697 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.115417e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 10 27 12 28 15 29 15 6 7 8 9 10 11 16 17 18 19 20 21 22 23 24 13 12 25 14 14 26 15 1.4153 0.9895 1.3831 1.017 1.3928 0.9947 1.2784 1.5453 1.5513 1.5608 1.5608 1.4413 1.4094 1.1056 1.105 1.1056 1.1057 1.1062 1.101 1.1061 1.1058 1.101 1.3995 1.4161 1.0912 1.4317 1.4222 1.0964 1.458 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 12 15 6 6 6 7 7 8 5 5 10 5 5 5 16 16 17 5 5 5 19 19 20 5 5 5 22 22 23 1 1 6 6 6 12 2 2 11 10 10 14 12 12 13 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 27 28 29 7 8 9 8 9 9 10 11 11 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 6 13 13 12 25 25 11 14 14 14 26 26 13 15 15 4 14 14 110.1589 108.294 108.7497 112.051 109.5527 109.5086 107.8946 107.8683 109.9291 122.0034 121.2792 116.7174 112.0415 108.8912 112.0481 107.5479 108.5755 107.5408 110.7294 109.3948 111.3157 108.0558 108.7087 108.5522 109.3895 110.6982 111.3332 108.0573 108.5425 108.736 118.09 120.3911 121.5188 122.8569 120.6864 116.4566 117.8477 122.7707 119.3816 120.9228 120.9131 118.1641 118.6025 118.6824 122.7151 120.3276 115.3687 124.3036 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002 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 27 27 28 28 29 29 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 11 11 5 5 10 10 1 1 6 6 6 6 25 25 2 2 11 11 10 10 26 26 12 12 13 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 10 10 12 12 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 6 13 11 14 4 14 10 11 10 11 10 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 13 1 13 12 25 12 25 14 26 14 26 2 14 2 14 13 15 13 15 12 15 12 15 3 4 3 179.9343 -0.0792 180.0375 0.0164 -0.0407 180.0503 -180.004 -0.0715 60.2824 -119.785 -60.353 119.5796 61.1033 179.9419 -61.2244 -178.2174 -59.3788 59.4549 -59.5038 59.3348 178.1685 61.1177 -179.8979 -59.9343 -61.1133 57.8711 177.8347 -178.5027 -59.5183 60.4453 179.7456 -61.2906 59.7865 -58.0664 60.8973 -178.0255 59.3394 178.3031 -60.6198 -0.0263 179.9873 -179.9618 0.0518 -179.9625 0.0165 -0.0265 179.9525 179.9851 -0.0013 -0.0288 179.9848 -180.0418 -0.0215 -0.0216 179.9987 180.0667 0.0738 0.0453 -179.9476 -0.0208 -180.0282 179.9659 -0.0414 -180.0231 0.072 -0.0158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 196.11529999999993 AuxInfo=1/0/N:7,8,9,13,11,14,6,12,10,15,5,2,1,3,4/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:29OOOO1CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s6;s2s11;s10;s12s13;s3s4s14;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s13;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.497152 0.000000 5.025389 4.246723 0.000000 6.046678 2.702233 2.238025 0.000000 2.831904 4.892055 6.557715 6.639969 0.000000 2.395655 3.621542 5.065543 5.124844 1.533601 0.000000 4.356017 4.956733 7.522706 7.175268 1.539895 2.548556 0.000000 2.891452 5.819836 7.046160 7.357617 1.539376 2.490943 2.502473 0.000000 2.891063 5.820029 7.045844 7.357906 1.539354 2.490979 2.502397 2.533712 0.000000 1.384523 4.114756 4.154803 4.812222 2.582905 1.438016 3.897804 3.071345 3.071134 0.000000 3.642225 2.337663 4.839333 4.311244 2.556273 1.381376 2.864826 3.578019 3.578241 2.402024 0.000000 4.148448 1.353576 3.671856 2.891464 3.864910 2.439972 4.283882 4.746437 4.746551 2.764519 1.421185 0.000000 2.407549 3.692550 2.772214 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8.127695 8.423861 2.188074 3.460499 2.732085 1.094443 2.809979 4.094825 4.497940 5.749989 5.418356 6.152646 7.574259 3.751564 2.522478 3.063011 1.767702 0.000000 2.182354 6.187876 6.703230 7.347168 2.193156 2.756875 3.475775 1.099714 2.775360 2.782622 4.016186 4.981488 4.032397 5.009062 6.359270 4.348569 3.750773 3.789692 1.769901 1.765186 0.000000 3.741818 6.763891 8.127468 8.424070 2.188077 3.460530 2.731814 2.810236 1.094433 4.094787 4.498015 5.750000 5.418113 6.152532 7.574234 3.062606 2.522168 3.751351 3.825615 2.643912 3.145334 0.000000 3.460705 5.555431 6.969735 7.128314 2.193663 2.739463 2.786260 3.496902 1.094387 3.372270 3.525811 4.596941 4.468094 5.007897 6.350079 2.590299 3.146523 3.799573 4.353524 3.825556 3.780022 1.767704 0.000000 2.181997 6.188403 6.703252 7.347840 2.193200 2.757169 3.475754 2.775235 1.099732 2.782681 4.016679 4.981942 4.032291 5.009287 6.359618 3.789712 3.750621 4.348593 3.780069 3.144718 2.562598 1.765199 1.769822 0.000000 4.557976 2.493795 5.781232 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8.022992 5.152166 5.696158 4.435834 3.770187 3.249626 1.971665 8.407039 9.480493 8.407295 7.907233 9.108645 7.686502 9.108447 7.906307 7.686582 6.579171 3.371908 5.669299 4.137039 0.000000 1.1957141 0.3655840 0.2986748 -9.97614 -9.96762 -9.92661 -9.92329 -9.91665 -9.91516 -9.90413 -9.87674 -9.86778 -9.86776 -1.04464 -0.98558 -0.98018 -0.95351 -0.79549 -0.75120 -0.70028 -0.67802 -0.62243 -0.61455 -0.61070 -0.57984 -0.56664 -0.51522 -0.50193 -0.47549 -0.46373 -0.42843 -0.42769 -0.42294 -0.40209 -0.39645 -0.39022 -0.37777 -0.37591 -0.35199 -0.35072 -0.34487 -0.33072 -0.32792 -0.32762 -0.30688 -0.30556 -0.28963 -0.28716 -0.28457 -0.26934 -0.26628 -0.24605 -0.23626 -0.18472 -0.08391 -0.02694 0.01240 0.02560 0.03040 0.07943 0.09489 0.09944 0.11248 0.12009 0.12808 0.14154 0.14885 0.15514 0.16317 0.16909 0.17319 0.17831 0.18361 0.18687 0.20175 0.20485 0.22068 0.22173 0.22933 0.24197 0.24554 0.25372 0.25722 0.26037 0.27473 0.28900 0.29265 0.30089 0.30200 0.32098 0.32857 0.34059 0.35326 0.36022 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13226 0.85946 0.94310 0.90106 1.17298 0.98170 1.31981 0.40841 0.20545 0.53435 1.13224 0.85950 0.94331 0.89261 1.06823 1.13216 1.27494 0.25160 0.35290 0.50578 1.13228 0.85946 0.94752 0.88196 1.06652 1.13030 1.27413 0.28699 0.34503 0.51537 1.13241 0.85930 0.96327 0.85266 1.19796 1.16144 1.06186 0.34504 0.32290 0.39617 1.17434 0.81395 0.72835 0.49109 0.83908 0.87518 0.87092 0.04318 -0.04672 -0.00531 1.17441 0.81379 0.75745 0.41341 0.92615 0.90836 0.74766 -0.14464 -0.20415 0.22529 1.17423 0.81420 0.72515 0.71085 0.92079 0.87580 0.92439 0.25280 0.14321 0.22427 1.17422 0.81425 0.72383 0.70772 0.91293 0.93288 0.87823 0.21567 0.23304 0.16393 1.17422 0.81425 0.72383 0.70775 0.91347 0.93742 0.87316 0.21646 0.24038 0.15586 1.17435 0.81381 0.76556 0.33385 0.89774 0.82711 0.83990 -0.03265 -0.04394 0.19636 1.17428 0.81393 0.74468 0.59150 0.90307 0.95785 0.79251 0.09491 0.22019 0.25344 1.17439 0.81379 0.77279 0.32456 0.92196 0.83606 0.79363 0.10085 -0.02089 0.18103 1.17425 0.81397 0.73737 0.59880 0.91831 0.93674 0.80440 0.07953 0.23512 0.26193 1.17416 0.81397 0.74177 0.42772 0.88294 0.92154 0.87258 -0.05192 -0.19711 0.26264 1.17452 0.81381 0.80473 0.17724 0.94094 0.80035 0.74989 0.14286 0.08469 0.16617 0.51573 0.26308 0.51439 0.25888 0.51574 0.26309 0.51548 0.26657 0.51576 0.27246 0.50890 0.21988 0.51577 0.27246 0.51548 0.26655 0.50889 0.21980 0.51211 0.20139 0.51106 0.22364 0.48232 0.16063 0.44266 0.16090 0.46654 0.14398 0.0844 2.9509 0.1223 2.9546 -83.3461 -83.6152 -91.0665 9.1064 0.3468 0.1633 2.6632 2.3941 -5.0572 9.1064 0.3468 0.1633 74.6081 43.9736 7.8860 15.0290 26.6762 3.4490 15.7038 -1.3209 4.4166 -0.4624 -3164.3809 -888.6278 -271.9698 177.5983 13.1596 -45.4272 -11.6976 6.7512 -15.6296 -701.7778 -629.0583 -214.6093 -5.1675 1.6261 -12.2563 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 0 196.11529999999993 AuxInfo=1/0/N:7,8,9,13,11,14,6,12,10,15,5,2,1,3,4/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:29OOOO1CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s6;s2s11;s10;s12s13;s3s4s14;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s13;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.623966 0.000000 5.094528 4.270664 0.000000 6.132981 2.619658 2.317786 0.000000 2.927295 4.969904 6.634465 6.665232 0.000000 2.449740 3.712616 5.120100 5.150406 1.545305 0.000000 4.459391 4.997853 7.574142 7.151862 1.551324 2.567994 0.000000 3.017872 5.938539 7.182120 7.443578 1.560752 2.537375 2.516045 0.000000 3.018889 5.935240 7.181593 7.442339 1.560810 2.536732 2.515671 2.555926 0.000000 1.415276 4.209106 4.223579 4.875108 2.612657 1.441282 3.929008 3.145158 3.144893 0.000000 3.715129 2.397497 4.868041 4.287146 2.576016 1.409368 2.868982 3.634643 3.632526 2.426955 0.000000 4.242571 1.383053 3.720276 2.872599 3.896393 2.481399 4.279470 4.826431 4.824063 2.827349 1.416114 0.000000 2.442492 3.741901 2.824093 3.709448 3.901140 2.478907 5.042434 4.445772 4.445078 1.399527 2.807335 2.453948 0.000000 3.749619 2.471035 2.409521 2.420954 4.429153 2.883864 5.209390 5.167823 5.166309 2.455009 2.458537 1.431660 1.422216 0.000000 4.970343 2.882412 1.392775 1.278368 5.886474 4.341334 6.610702 6.583712 6.582382 3.804410 3.781957 2.485810 2.527851 1.458039 0.000000 4.921293 4.694184 7.565770 6.953917 2.217286 2.857829 1.105626 3.504418 2.773193 4.235701 2.825395 4.142610 5.202644 5.190503 6.523486 0.000000 5.045531 6.091921 8.600702 8.252625 2.176633 3.512224 1.105023 2.724494 2.723631 4.766013 3.966569 5.380052 5.982772 6.264541 7.683102 1.783313 0.000000 4.921358 4.698008 7.567087 6.955831 2.217384 2.858888 1.105647 2.773386 3.504207 4.236533 2.828148 4.145473 5.203904 5.192499 6.525404 1.795463 1.783248 0.000000 3.607193 5.675157 7.127113 7.224006 2.209126 2.798686 2.769997 1.105718 3.525239 3.469912 3.585527 4.683901 4.577169 5.111465 6.458732 3.803135 3.095204 2.567711 0.000000 3.876219 6.867397 8.270741 8.502926 2.192338 3.496790 2.722615 1.106218 2.782211 4.167849 4.540826 5.816766 5.508182 6.235054 7.664074 3.745354 2.462505 3.073628 1.790127 0.000000 2.310004 6.316189 6.859132 7.462230 2.213051 2.795940 3.492856 1.101048 2.816999 2.861094 4.073099 5.075785 4.135573 5.108626 6.468158 4.381161 3.733420 3.804303 1.793301 1.791949 0.000000 3.875102 6.865419 8.269740 8.502072 2.192222 3.496163 2.723643 2.780612 1.106085 4.166672 4.539727 5.815252 5.506853 6.233653 7.662807 3.076036 2.463067 3.745857 3.791177 2.548072 3.146918 0.000000 3.611283 5.670020 7.128927 7.223721 2.208811 2.798853 2.767259 3.524978 1.105761 3.471900 3.582467 4.680977 4.578641 5.110975 6.458675 2.564801 3.091069 3.801063 4.383434 3.791367 3.840884 1.790071 0.000000 2.310899 6.311077 6.856530 7.458786 2.213271 2.794175 3.492699 2.818664 1.100977 2.859426 4.069652 5.071595 4.133057 5.105075 6.464664 3.803343 3.733597 4.381317 3.841541 3.151606 2.632295 1.791675 1.793586 0.000000 4.619531 2.560168 5.814485 4.904906 2.794860 2.178710 2.457487 3.906009 3.903288 3.433441 1.091211 2.138464 3.897721 3.425269 4.623209 2.236390 3.539413 2.240456 3.774816 4.640138 4.583158 4.639026 3.769580 4.579502 0.000000 2.693395 4.630046 2.458887 4.016508 4.787836 3.476216 6.040469 5.167280 5.166929 2.176567 3.903691 3.440252 1.096421 2.167224 2.740118 6.233025 6.928286 6.234061 5.335959 6.208021 4.656830 6.206613 5.338350 4.654776 4.993860 0.000000 0.989491 6.054893 4.756907 6.145236 3.911701 3.281849 5.435093 3.924281 3.924410 1.986788 4.412448 4.682716 2.479971 3.897375 4.906258 5.861036 6.034950 5.861539 4.434518 4.766822 3.098494 4.764915 4.437658 3.098053 5.396355 2.300675 0.000000 6.059059 1.016976 3.709136 1.723944 5.805535 4.435666 5.963368 6.717093 6.713675 4.660973 3.241233 1.957058 3.897989 2.488630 2.340372 5.671607 7.063992 5.675379 6.443984 7.696909 6.981933 7.694639 6.439034 6.976490 3.552036 4.605989 6.344399 0.000000 6.085046 4.741857 0.994722 2.363540 7.582081 6.053919 8.458241 8.142687 8.142345 5.210357 5.685375 4.435291 3.811873 3.250732 1.954467 8.405069 9.504403 8.406288 8.042804 9.235799 7.835850 9.235040 8.044902 7.833388 6.568535 3.430190 5.717231 4.008516 0.000000 1.1593841 0.3580555 0.2916505 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6455 LenP2D= 21813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.81D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -727.211693967026 -727.341846517693 -0.130152550667 -727.492607942925 -0.150761425232 -726.721633162703 0.770974780221 -727.485739618032 -0.764106455329 -727.572324839596 -0.086585221563 -727.572945060709 -0.000620221114 -727.573115756683 -0.000170695974 -727.573127692663 -0.000011935980 -727.573133817476 -0.000006124813 -727.573206145681 -0.000072328205 -727.573206384776 -0.000000239095 -727.573206348747 0.000000036029 -727.573206504465 -0.000000155718 -727.573206512373 -0.000000007908 -727.573206512675 -0.000000000303 -727.573206512779 -0.000000000104 -727.573206512761 0.000000000018 -727.573206513 18 7.248225312760e+02 -3.742927119188e+03 1.269753541899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.31866123e-02 1.16096226e+00 4.80999711e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008662724 0.023128814 0.001004932 0.032397212 -0.024782451 -0.001285083 0.005818300 0.029185910 0.001235695 0.039893377 -0.061777924 -0.002932755 0.002208836 -0.002686167 -0.000184642 -0.006972954 0.009280675 0.000413200 0.000286606 -0.001017875 0.000006556 -0.002684234 0.009567469 -0.004397235 -0.002596372 0.009302368 0.005300810 -0.002904713 -0.007345473 -0.000224041 0.011387086 -0.007710152 -0.000398320 -0.013263562 -0.003886083 -0.000103305 0.004996504 -0.000249954 -0.000059620 0.003535817 0.008943287 0.000355531 -0.033092104 0.034480137 0.001706583 0.002826127 -0.003419526 0.005531579 -0.005753630 0.002484217 0.000142822 0.002736023 -0.002892897 -0.005842741 0.002883767 -0.004581401 -0.005725836 -0.007917448 -0.002790481 0.001178962 0.000333154 0.000270204 0.000338025 -0.007944204 -0.002726027 -0.001331134 0.002944137 -0.005082626 0.005244494 0.000337405 0.000267538 -0.000366332 0.000833497 0.001153862 0.000065395 0.000689025 0.002749638 0.000115669 -0.000012356 -0.000172086 0.000020551 -0.015987220 0.004287739 0.000326679 -0.006315352 -0.003980735 -0.000136442 0.061777924 0.012016979 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -727.584221923759 -727.584329685611 -0.000107761852 -727.584291204327 0.000038481284 -727.584340892031 -0.000049687704 -727.584342522567 -0.000001630536 -727.584460777133 -0.000118254566 -727.584461022250 -0.000000245117 -727.584460922455 0.000000099795 -727.584461087793 -0.000000165338 -727.584461096428 -0.000000008635 -727.584461096900 -0.000000000472 -727.584461096965 -0.000000000065 -727.584461097005 -0.000000000040 -727.584461096993 0.000000000012 -727.584461097 14 7.241255113414e+02 -3.718115883820e+03 1.257678279785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13230 0.85944 0.94531 0.90894 1.16181 0.97258 1.32118 0.40773 0.21046 0.53717 1.13229 0.85944 0.94726 0.89899 1.07093 1.12036 1.26785 0.24008 0.35962 0.50832 1.13234 0.85940 0.95202 0.89174 1.05827 1.11835 1.27481 0.27557 0.35494 0.51419 1.13250 0.85924 0.96511 0.87936 1.19955 1.11690 1.06762 0.38143 0.31162 0.41609 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0.51091 0.27565 0.50901 0.22620 0.51282 0.20357 0.50931 0.23373 0.48339 0.15950 0.44857 0.16194 0.47018 0.13916 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.456912 -0.405156 -0.431616 -0.329406 0.171582 0.396117 -0.745697 -0.724874 -0.724726 0.193527 -0.526399 0.097793 -0.545837 0.174454 0.151737 0.219154 0.221086 0.219274 0.213527 0.205710 0.264814 0.205809 0.213435 0.264787 0.283607 0.256962 0.357106 0.389483 0.390658 0.00000 -9.15154685e-02 1.23760406e+00 5.47635531e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2326 3.1457 0.1392 3.1573 -83.3481 -85.5047 -91.4355 10.8484 0.4245 0.0920 3.4147 1.2580 -4.6727 10.8484 0.4245 0.0920 69.3945 45.9590 7.8783 10.6213 27.6214 3.4926 14.2314 -1.8942 4.7016 -0.7153 -3212.4346 -922.3352 -275.2150 198.5432 13.8022 -24.6804 -12.1596 7.6066 -15.8429 -745.4567 -645.4764 -219.8178 -6.5151 2.3524 -7.5725 0 -727.5844611 3.933E-9 9.839E-5 2.5387624,0.9353129,-3.4740753,8.0655456,0.3156356,0.0683679 C01 [X(C11H14O4)] -0.0915155 1.2376041 0.0547636 @ -0.000023226 -0.000040245 -0.000014034 -0.000169175 0.000265437 0.000037984 -0.000017969 -0.000226333 0.000036122 0.000045036 -0.000245664 0.000104842 -0.000075487 -0.000068945 -0.000012482 -0.000101566 -0.000015835 0.000010166 0.000028595 0.000075237 0.000007731 0.000045705 -0.000049475 0.000061723 0.000045605 -0.000040848 -0.000057665 0.000002593 0.000181861 0.000006244 -0.000139251 -0.000009974 -0.000009306 0.000382781 -0.000310386 0.000010214 -0.000061887 0.000104367 0.000006852 0.000003201 -0.000184268 0.000046387 0.000077292 0.000382862 -0.000174502 -0.000002686 -0.000037172 0.000028197 -0.000006103 -0.000011231 -0.000000804 0.000017891 -0.000031677 -0.000028959 0.000018882 0.000016903 -0.000025154 -0.000019199 0.000019589 -0.000002120 0.000013089 0.000054493 -0.000011077 -0.000021757 0.000020881 0.000001730 0.000017629 0.000011930 0.000023843 0.000013432 0.000046577 0.000013312 0.000028694 0.000005467 -0.000005806 -0.000022523 -0.000009536 -0.000000818 -0.000047106 -0.000057380 0.000005637 0.000015903 0.000096243 -0.000062359 -0.000048393 0.000057122 0.000004102 196.11529999999993 AuxInfo=1/0/N:7,8,9,13,11,14,6,12,10,15,5,2,1,3,4/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:29OOOO1CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s6;s2s11;s10;s12s13;s3s4s14;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s13;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000220160 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:7,8,9,13,11,14,6,12,10,15,5,2,1,3,4/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:29OOOO1CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s6;s2s11;s10;s12s13;s3s4s14;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s13;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11391.inp" -scrdir="/scratch/" chk=000220160-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 000220160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000410 0.000103 0.007890 0.002201 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.908787e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1008.7275961772 178 416 178 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:7,8,9,13,11,14,6,12,10,15,5,2,1,3,4/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:29OOOO1CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s6;s2s11;s10;s12s13;s3s4s14;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s13;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.623967 0.000000 5.094529 4.270664 0.000000 6.132982 2.619659 2.317785 0.000000 2.927295 4.969904 6.634465 6.665232 0.000000 2.449740 3.712617 5.120101 5.150406 1.545304 0.000000 4.459391 4.997853 7.574142 7.151862 1.551324 2.567993 0.000000 3.017872 5.938540 7.182121 7.443579 1.560752 2.537375 2.516045 0.000000 3.018889 5.935240 7.181593 7.442339 1.560810 2.536732 2.515671 2.555926 0.000000 1.415276 4.209106 4.223579 4.875108 2.612657 1.441283 3.929008 3.145159 3.144893 0.000000 3.715129 2.397498 4.868041 4.287147 2.576015 1.409367 2.868982 3.634643 3.632525 2.426955 0.000000 4.242572 1.383053 3.720277 2.872599 3.896392 2.481399 4.279470 4.826431 4.824063 2.827349 1.416114 0.000000 2.442493 3.741901 2.824094 3.709449 3.901140 2.478907 5.042434 4.445772 4.445078 1.399527 2.807335 2.453949 0.000000 3.749620 2.471035 2.409521 2.420955 4.429153 2.883864 5.209390 5.167823 5.166308 2.455009 2.458536 1.431660 1.422217 0.000000 4.970344 2.882412 1.392775 1.278368 5.886474 4.341335 6.610702 6.583712 6.582382 3.804410 3.781957 2.485811 2.527852 1.458039 0.000000 4.921293 4.694184 7.565770 6.953918 2.217286 2.857829 1.105626 3.504417 2.773192 4.235701 2.825395 4.142610 5.202644 5.190503 6.523486 0.000000 5.045531 6.091922 8.600702 8.252626 2.176634 3.512224 1.105023 2.724494 2.723631 4.766013 3.966569 5.380052 5.982772 6.264541 7.683102 1.783313 0.000000 4.921359 4.698009 7.567087 6.955832 2.217384 2.858888 1.105648 2.773386 3.504207 4.236534 2.828148 4.145473 5.203904 5.192499 6.525404 1.795463 1.783248 0.000000 3.607193 5.675157 7.127113 7.224006 2.209126 2.798685 2.769997 1.105719 3.525239 3.469912 3.585526 4.683901 4.577168 5.111465 6.458732 3.803134 3.095204 2.567711 0.000000 3.876218 6.867397 8.270741 8.502926 2.192338 3.496789 2.722614 1.106218 2.782212 4.167849 4.540825 5.816765 5.508182 6.235053 7.664074 3.745353 2.462505 3.073628 1.790128 0.000000 2.310003 6.316190 6.859132 7.462229 2.213051 2.795940 3.492856 1.101048 2.816999 2.861094 4.073099 5.075785 4.135573 5.108626 6.468158 4.381161 3.733420 3.804304 1.793302 1.791949 0.000000 3.875102 6.865419 8.269740 8.502072 2.192222 3.496163 2.723643 2.780612 1.106085 4.166671 4.539727 5.815252 5.506853 6.233653 7.662807 3.076036 2.463066 3.745857 3.791177 2.548072 3.146918 0.000000 3.611283 5.670020 7.128928 7.223721 2.208810 2.798853 2.767258 3.524977 1.105760 3.471900 3.582467 4.680977 4.578641 5.110974 6.458675 2.564801 3.091069 3.801063 4.383433 3.791366 3.840884 1.790070 0.000000 2.310899 6.311077 6.856530 7.458785 2.213271 2.794174 3.492698 2.818665 1.100977 2.859426 4.069651 5.071595 4.133056 5.105074 6.464664 3.803342 3.733597 4.381317 3.841541 3.151606 2.632295 1.791675 1.793585 0.000000 4.619532 2.560169 5.814486 4.904906 2.794860 2.178711 2.457487 3.906010 3.903288 3.433441 1.091212 2.138464 3.897722 3.425269 4.623210 2.236390 3.539413 2.240456 3.774816 4.640138 4.583158 4.639026 3.769580 4.579502 0.000000 2.693396 4.630047 2.458887 4.016508 4.787836 3.476216 6.040469 5.167280 5.166929 2.176567 3.903691 3.440252 1.096421 2.167224 2.740117 6.233025 6.928287 6.234061 5.335959 6.208021 4.656830 6.206614 5.338350 4.654776 4.993860 0.000000 0.989491 6.054894 4.756907 6.145236 3.911701 3.281850 5.435092 3.924282 3.924410 1.986788 4.412447 4.682717 2.479970 3.897375 4.906258 5.861036 6.034950 5.861539 4.434518 4.766822 3.098494 4.764915 4.437657 3.098053 5.396355 2.300675 0.000000 6.059059 1.016976 3.709136 1.723944 5.805534 4.435666 5.963369 6.717093 6.713674 4.660972 3.241234 1.957058 3.897989 2.488630 2.340372 5.671607 7.063992 5.675380 6.443983 7.696908 6.981933 7.694638 6.439034 6.976489 3.552036 4.605988 6.344399 0.000000 6.085046 4.741857 0.994721 2.363540 7.582080 6.053919 8.458241 8.142687 8.142344 5.210357 5.685375 4.435291 3.811873 3.250732 1.954466 8.405069 9.504403 8.406288 8.042803 9.235798 7.835849 9.235040 8.044901 7.833388 6.568535 3.430189 5.717230 4.008515 0.000000 C11H14O4 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 0 196.11529999999993 AuxInfo=1/0/N:7,8,9,13,11,14,6,12,10,15,5,2,1,3,4/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:29OOOO1CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s6;s2s11;s10;s12s13;s3s4s14;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s13;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1593839 0.3580554 0.2916505 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6455 LenP2D= 21813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.81D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -727.233349742982 -727.355506828108 -0.122157085126 -727.475432705398 -0.119925877290 -726.391936800551 1.083495904847 -727.458242696215 -1.066305895664 -727.582400950191 -0.124158253976 -727.583991026015 -0.001590075824 -727.584279151711 -0.000288125696 -727.584331445146 -0.000052293435 -727.584337573458 -0.000006128312 -727.584453043940 -0.000115470482 -727.584452809826 0.000000234114 -727.584453322017 -0.000000512191 -727.584453357328 -0.000000035311 -727.584453394132 -0.000000036804 -727.584453395673 -0.000000001540 -727.584453395755 -0.000000000082 -727.584453395789 -0.000000000034 -727.584453395761 0.000000000028 -727.584453396 19 7.241255509075e+02 -3.718115893193e+03 1.257678292713e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782520. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.59D-15 1.11D-09 XBig12= 4.86D+02 1.28D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 1.44D+02 1.97D+00. 87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 6.29D-01 1.31D-01. 87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 3.22D-04 2.24D-03. 57 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 7.05D-08 2.45D-05. 12 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 6.95D-12 2.81D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 1.62D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 419 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.961 0.863 141.977 0.001 -0.006 78.519 371.396 -11.798 314.188 0.007 -0.026 120.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1500.600S 2017-11-27T10:33:55.000+01:00 -18.82516 -18.80047 -18.78391 -18.78146 -10.05187 -9.98113 -9.97546 -9.93589 -9.93309 -9.92426 -9.92408 -9.91028 -9.88305 -9.87608 -9.87606 -1.03123 -0.97753 -0.97333 -0.94288 -0.79426 -0.74866 -0.69976 -0.68103 -0.62133 -0.61388 -0.61002 -0.57684 -0.56264 -0.51239 -0.50017 -0.47679 -0.46259 -0.43390 -0.42610 -0.41531 -0.40265 -0.39801 -0.38868 -0.37683 -0.37164 -0.35556 -0.34792 -0.34639 -0.33398 -0.32888 -0.32781 -0.31196 -0.30877 -0.29036 -0.28923 -0.28820 -0.27557 -0.26755 -0.24881 -0.23720 -0.19063 -0.09662 -0.03275 -0.00100 0.02226 0.02834 0.08308 0.08775 0.09722 0.10185 0.11403 0.12213 0.13365 0.13610 0.14730 0.15445 0.16275 0.16657 0.17268 0.17513 0.17668 0.19305 0.19931 0.21333 0.21574 0.22101 0.23146 0.24620 0.24694 0.25274 0.25675 0.26483 0.28373 0.28715 0.29473 0.30093 0.31538 0.31731 0.33476 0.34680 0.35187 0.35571 0.37306 0.38290 0.39227 0.39427 0.40150 0.41143 0.41378 0.42436 0.42584 0.43765 0.45011 0.46156 0.47001 0.48635 0.49184 0.52286 0.54031 0.54147 0.55888 0.58108 0.58937 0.61176 0.63647 0.64458 0.64561 0.67525 0.70630 0.71725 0.73461 0.75005 0.76901 0.77310 0.77627 0.81464 0.84861 0.88332 0.89095 0.92820 0.94399 0.95503 0.96801 0.97761 1.00928 1.01335 1.04658 1.06312 1.06987 1.09271 1.09330 1.11893 1.14990 1.15604 1.15654 1.17660 1.17933 1.18182 1.26170 1.26635 1.28095 1.34707 1.38895 1.47614 1.56890 1.70318 1.71021 1.78948 22.27692 22.47925 22.54352 22.58319 22.62275 22.64127 22.64766 22.67703 22.70782 22.72679 22.78580 41.44740 41.51490 41.52849 41.54801 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.456922 -0.405156 -0.431612 -0.329401 0.171622 0.396142 -0.745710 -0.724841 -0.724723 0.193608 -0.526488 0.097746 -0.545810 0.174479 0.151713 0.219150 0.221082 0.219271 0.213525 0.205698 0.264802 0.205812 0.213423 0.264777 0.283604 0.256961 0.357105 0.389485 0.390658 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C C C C C C C -0.099817 -0.015671 -0.040954 -0.329401 0.171622 0.396142 -0.086207 -0.040815 -0.040711 0.193608 -0.242884 0.097746 -0.288849 0.174479 0.151713 0.00000 7.41404310e-02 -1.23997846e+00 2.46095832e-03 2.02961358e+02 8.63264767e-01 1.41976642e+02 5.45761240e-04 -6.33631559e-03 7.85187660e+01 -3.3023 -0.0009 -0.0008 0.0002 2.5093 8.2247 58.8715 66.9759 114.0366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.8653 66.9629 114.0360 159.5061 169.9644 179.1219 211.3323 230.8053 247.6019 251.9727 304.8318 311.9701 322.7696 329.5262 338.4742 372.6837 387.5044 406.9651 436.5950 451.8623 460.5077 477.5090 553.3861 572.2841 603.5659 638.8677 659.6724 710.4899 729.2494 745.4063 792.6935 813.0947 833.8316 859.3344 897.9848 924.0103 932.3333 950.0581 987.9184 1023.1297 1030.9325 1059.3682 1125.8454 1148.2658 1201.6115 1206.5936 1217.6299 1234.2387 1256.9416 1285.5573 1305.3459 1371.0614 1375.3006 1381.1366 1403.5281 1409.3805 1431.8108 1457.3986 1470.8942 1475.6670 1478.8698 1491.0172 1501.4558 1505.2232 1566.7677 1583.7952 1652.4089 2974.8720 2978.9288 2983.0554 3066.0805 3069.1100 3073.5612 3077.5831 3090.2279 3109.6628 3113.7623 3136.5748 3190.7926 3531.0418 3575.7515 5.0475 3.4608 9.1803 4.8142 6.3019 2.1965 1.3288 2.6117 1.3741 3.2281 3.1914 3.1040 1.0541 1.1641 5.8009 2.7227 3.4360 3.5860 5.0054 3.4974 9.5188 3.2595 3.9317 1.2870 3.8478 4.4616 4.8652 6.4724 5.5891 3.6942 4.5910 1.1121 2.9678 1.5577 1.4920 1.7030 1.6932 1.2090 6.1018 1.4489 1.3805 2.6773 1.7313 1.5630 2.8956 2.0964 2.4566 1.8587 1.8701 3.8885 1.7331 1.1783 1.2691 3.4917 1.6301 3.4183 2.6324 1.0477 1.1014 1.0480 1.0885 1.0500 2.5594 1.0994 4.2920 6.8565 5.5685 1.0355 1.0361 1.0370 1.1003 1.0994 1.1000 1.0983 1.0679 1.0988 1.0979 1.0915 1.0906 1.0641 1.0659 0.0103 0.0091 0.0703 0.0722 0.1073 0.0415 0.0350 0.0820 0.0496 0.1208 0.1747 0.1780 0.0647 0.0745 0.3916 0.2228 0.3040 0.3499 0.5621 0.4207 1.1893 0.4379 0.7094 0.2483 0.8259 1.0729 1.2474 1.9250 1.7512 1.2093 1.6997 0.4332 1.2157 0.6777 0.7088 0.8567 0.8672 0.6429 3.5087 0.8936 0.8645 1.7703 1.2929 1.2142 2.4633 1.7982 2.1459 1.6682 1.7408 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