Gaussian 09 GINC-KIMIK2029 CBGUSER 000112114 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.11189999999993 0 1 AuxInfo=1/0/N:14,12,13,9,10,7,6,8,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:27OOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;s1;s7;s8;s8;s2s3s5;s9;s10;s12s13;s5;s6;s6;s7;s7;s9;s10;s4;s4;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5218.inp" -scrdir="/scratch/" chk=000112114.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 000112114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 6 7 11 27 11 5 22 23 6 11 15 16 17 8 18 19 9 10 12 20 13 21 14 24 14 25 26 1.444 1.453 1.3713 0.996 1.2062 1.4804 1.0187 1.0207 1.5453 1.5267 1.1296 1.1038 1.1044 1.505 1.1053 1.107 1.4029 1.4014 1.3973 1.0878 1.3975 1.0915 1.3991 1.0888 1.3983 1.089 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 5 5 22 4 4 4 6 6 11 1 1 1 5 5 16 1 1 1 8 8 18 7 7 9 8 8 12 8 8 13 2 2 3 9 9 14 10 10 14 12 12 13 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 27 22 23 23 6 11 15 11 15 15 5 16 17 16 17 17 8 18 19 18 19 19 9 10 10 12 20 20 13 21 21 3 5 5 14 24 24 14 25 25 13 26 26 113.2797 112.9675 111.1708 109.5177 107.2989 114.8686 106.8025 107.863 108.5913 108.9819 109.6454 102.3548 109.4915 110.1682 112.1868 112.4744 109.9134 105.5296 108.8644 108.6887 112.4482 111.2059 109.9283 119.3224 120.6203 120.0496 119.7496 120.4711 119.7793 119.8908 119.4567 120.6507 120.7486 109.3401 129.888 120.2438 119.8183 119.9377 120.1451 119.8265 120.0284 119.9201 120.0152 120.0647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 27 27 22 22 22 23 23 23 4 4 4 11 11 11 15 15 15 4 4 6 6 15 15 1 1 18 18 19 19 7 7 10 10 7 7 9 9 8 8 20 20 8 8 21 21 9 9 24 24 10 10 25 25 1 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 6 6 6 7 7 7 11 11 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 16 17 8 18 19 3 5 6 11 15 6 11 15 1 16 17 1 16 17 1 16 17 2 3 2 3 2 3 9 10 9 10 9 10 12 20 12 20 13 21 13 21 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 -175.0529 65.7635 -55.2281 178.4995 57.5848 -62.1388 -3.8263 177.7609 52.7681 -67.6986 174.5073 -65.6303 173.903 56.1088 61.5188 178.7912 -56.6828 -179.0042 -61.7319 62.7942 -59.6106 57.6618 -177.8121 -118.3667 63.4111 117.2274 -60.9948 -1.7499 -179.9721 -154.6286 26.3815 -36.0801 144.93 87.691 -91.2989 -178.7774 1.2386 0.2183 -179.7657 179.0682 -1.4223 0.0856 179.5951 -0.3005 179.8394 179.6836 -0.1765 -0.309 179.7661 -179.8125 0.2626 0.0785 -179.8622 179.9384 -0.0022 0.2276 -179.8318 -179.8476 0.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5436 LenP2D= 18229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.96D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00157 0.00346 0.00488 0.00592 0.01097 0.01527 0.02073 0.02089 0.02094 0.02106 0.02109 0.02112 0.02116 0.02117 0.02133 0.02424 0.04051 0.04639 0.05209 0.05736 0.05789 0.06221 0.06352 0.07437 0.10756 0.11449 0.13153 0.13841 0.15034 0.15932 0.15997 0.16000 0.16000 0.16009 0.16025 0.16276 0.18269 0.18833 0.21690 0.21988 0.21996 0.23077 0.23549 0.24192 0.24811 0.25593 0.28357 0.29846 0.30512 0.30982 0.32918 0.33059 0.33279 0.33429 0.33862 0.34763 0.34941 0.34962 0.35027 0.35189 0.37186 0.38657 0.41434 0.41675 0.43786 0.44407 0.45276 0.45437 0.45810 0.45817 0.46534 0.48293 0.49667 0.90129 RFO step: Lambda=-2.08207711D-08. 1 2 3 0.00256506 0.00000424 0.00000000 0.00000182 0.00000022 0.00000022 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.76884 2.77003 2.64456 1.88131 2.36142 2.75431 1.93278 1.92994 2.94653 2.87813 2.09428 2.09836 2.10306 2.87015 2.10288 2.10606 2.67915 2.67499 2.66891 2.07460 2.67191 2.06675 2.67326 2.07089 2.67165 2.07114 2.07075 1.96386 1.90970 2.00609 1.98634 2.02411 1.99022 1.90894 1.93242 1.90101 1.84922 1.87815 1.83048 1.93055 1.92553 1.93615 1.92533 1.91459 1.91196 1.91905 1.90545 1.92715 1.92471 1.87516 2.08406 2.11724 2.08157 2.10348 2.09220 2.08750 2.09778 2.07533 2.11004 2.13859 1.94423 2.20009 2.09553 2.09173 2.09591 2.10120 2.08850 2.09348 2.08679 2.09734 2.09905 -3.06815 1.12653 -0.99503 -3.09820 1.06414 -0.98893 -0.00655 -3.12429 1.65783 -0.47525 -2.54202 -0.73586 -2.86894 1.34747 1.01399 3.09876 -1.05925 -3.13176 -1.04700 1.07817 -1.11580 0.96896 3.09413 -2.89598 0.27049 1.20152 -1.91519 -0.79570 2.37077 -2.83246 0.33626 -0.71649 2.45223 1.35317 -1.76129 -3.10714 0.03753 0.00788 -3.13064 3.11226 -0.03954 -0.00224 3.12914 -0.00667 -3.14118 3.13185 -0.00266 -0.00462 3.13670 -3.13580 0.00552 -0.00023 -3.13705 3.13426 -0.00256 0.00586 -3.14051 -3.13546 0.00136 0.00002 0.00004 0.00002 0.00000 -0.00005 0.00000 -0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 -0.00008 0.00009 0.00001 -0.00007 0.00004 -0.00003 -0.00005 -0.00023 0.00006 0.00001 0.00002 0.00003 0.00005 0.00003 -0.00002 0.00004 -0.00005 -0.00003 0.00001 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00005 0.00015 0.00008 0.00018 -0.00008 -0.00002 0.00003 0.00011 0.00013 -0.00017 0.00014 -0.00011 0.00000 0.00011 0.00000 -0.00012 0.00010 -0.00011 0.00013 -0.00005 -0.00007 -0.00001 -0.00008 0.00012 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00003 -0.00010 0.00007 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00003 0.00001 -0.00014 0.00009 0.00021 0.00028 0.00027 0.00020 0.00019 0.00054 0.00047 0.00067 -0.00002 -0.00009 0.00011 -0.00006 -0.00006 -0.00013 -0.00006 -0.00006 -0.00014 -0.00014 -0.00013 -0.00021 -0.00017 -0.00018 -0.00013 -0.00013 -0.00025 -0.00025 -0.00384 -0.00431 -0.00394 -0.00441 -0.00402 -0.00449 -0.00054 -0.00058 -0.00008 -0.00012 0.00050 0.00069 0.00003 0.00022 0.00005 -0.00005 0.00009 0.00000 0.00004 0.00011 -0.00015 -0.00009 0.00002 -0.00008 0.00012 0.00001 -0.00007 0.00004 -0.00013 -0.00003 0.00005 0.00007 -0.00005 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00004 -0.00003 -0.00001 -0.00006 -0.00003 -0.00002 -0.00001 0.00001 0.00011 -0.00003 0.00004 0.00002 0.00002 -0.00007 0.00002 -0.00001 -0.00009 0.00006 -0.00003 0.00004 0.00002 0.00009 -0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00007 0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00052 0.00049 0.00043 0.00027 0.00036 0.00036 -0.00001 0.00000 -0.00036 -0.00029 -0.00040 -0.00026 -0.00018 -0.00029 -0.00011 -0.00007 -0.00008 -0.00019 -0.00015 -0.00016 -0.00006 -0.00002 -0.00003 0.00026 0.00028 0.00036 0.00037 0.00028 0.00030 -0.00015 -0.00049 -0.00029 -0.00063 -0.00024 -0.00058 -0.00045 -0.00046 -0.00012 -0.00012 0.00036 0.00042 0.00002 0.00008 0.00008 0.00002 0.00008 0.00003 0.00012 0.00008 0.00006 0.00002 0.00006 -0.00002 0.00011 0.00003 -0.00016 -0.00007 -0.00012 -0.00003 0.00003 -0.00001 0.00004 -0.00001 -0.00008 0.00001 -0.00006 -0.00005 -0.00023 0.00005 -0.00001 0.00003 0.00002 0.00004 0.00004 -0.00004 0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00011 0.00005 0.00017 -0.00014 -0.00005 0.00001 0.00011 0.00014 -0.00005 0.00010 -0.00007 0.00002 0.00013 -0.00006 -0.00010 0.00010 -0.00021 0.00019 -0.00007 -0.00003 0.00002 0.00000 0.00007 -0.00006 0.00002 -0.00001 -0.00001 0.00005 0.00006 -0.00011 0.00007 -0.00012 0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00003 -0.00004 0.00001 0.00004 0.00053 0.00035 0.00052 0.00048 0.00064 0.00063 0.00018 0.00020 0.00018 0.00018 0.00027 -0.00027 -0.00027 -0.00018 -0.00017 -0.00013 -0.00021 -0.00026 -0.00022 -0.00030 -0.00019 -0.00015 -0.00024 0.00008 0.00010 0.00023 0.00024 0.00004 0.00005 -0.00399 -0.00480 -0.00423 -0.00504 -0.00427 -0.00508 -0.00099 -0.00104 -0.00019 -0.00024 0.00086 0.00111 0.00005 0.00030 0.00012 -0.00002 0.00017 0.00003 0.00016 0.00018 -0.00010 -0.00007 0.00009 -0.00011 0.00023 0.00004 -0.00023 -0.00003 -0.00025 -0.00006 2.76888 2.77002 2.64460 1.88131 2.36134 2.75433 1.93273 1.92988 2.94630 2.87818 2.09427 2.09839 2.10308 2.87018 2.10292 2.10602 2.67917 2.67496 2.66890 2.07461 2.67193 2.06675 2.67328 2.07089 2.67164 2.07114 2.07075 1.96387 1.90970 2.00620 1.98639 2.02428 1.99008 1.90888 1.93244 1.90112 1.84936 1.87810 1.83059 1.93048 1.92555 1.93628 1.92527 1.91449 1.91205 1.91884 1.90564 1.92708 1.92468 1.87517 2.08407 2.11732 2.08151 2.10350 2.09219 2.08750 2.09783 2.07538 2.10993 2.13867 1.94411 2.20013 2.09556 2.09171 2.09589 2.10120 2.08847 2.09352 2.08674 2.09734 2.09909 -3.06762 1.12688 -0.99451 -3.09772 1.06478 -0.98830 -0.00637 -3.12410 1.65801 -0.47507 -2.54175 -0.73613 -2.86921 1.34730 1.01383 3.09863 -1.05947 -3.13202 -1.04722 1.07787 -1.11600 0.96880 3.09389 -2.89590 0.27059 1.20175 -1.91495 -0.79566 2.37082 -2.83645 0.33146 -0.72072 2.44719 1.34891 -1.76637 -3.10813 0.03649 0.00769 -3.13088 3.11312 -0.03843 -0.00219 3.12944 -0.00655 -3.14121 3.13203 -0.00263 -0.00446 3.13688 -3.13589 0.00545 -0.00015 -3.13716 3.13449 -0.00252 0.00563 -3.14054 -3.13571 0.00130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.008375 0.002565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.186515e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 6 7 11 27 11 5 22 23 6 11 15 16 17 8 18 19 9 10 12 20 13 21 14 24 14 25 26 1.4652 1.4658 1.3994 0.9955 1.2496 1.4575 1.0228 1.0213 1.5592 1.523 1.1082 1.1104 1.1129 1.5188 1.1128 1.1145 1.4177 1.4155 1.4123 1.0978 1.4139 1.0937 1.4146 1.0959 1.4138 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 11 5 5 22 4 4 4 6 6 11 1 1 1 5 5 16 1 1 1 8 8 18 7 7 9 8 8 12 8 8 13 2 2 3 9 9 14 10 10 14 12 12 13 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 27 22 23 23 6 11 15 11 15 15 5 16 17 16 17 17 8 18 19 18 19 19 9 10 10 12 20 20 13 21 21 3 5 5 14 24 24 14 25 25 13 26 26 112.521 109.418 114.9407 113.8089 115.9732 114.0311 109.3741 110.7196 108.9199 105.9525 107.6101 104.8789 110.6126 110.3248 110.9333 110.3133 109.6979 109.5471 109.9533 109.1742 110.4174 110.2778 107.4386 119.408 121.3091 119.265 120.5204 119.8741 119.6052 120.1938 118.9075 120.8961 122.5324 111.3961 126.0557 120.065 119.8472 120.0866 120.3898 119.6625 119.9477 119.564 120.1685 120.2669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 6 27 27 22 22 22 23 23 23 4 4 4 11 11 11 15 15 15 4 4 6 6 15 15 1 1 18 18 19 19 7 7 10 10 7 7 9 9 8 8 20 20 8 8 21 21 9 9 24 24 10 10 25 1 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 6 6 6 7 7 7 11 11 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 16 17 8 18 19 3 5 6 11 15 6 11 15 1 16 17 1 16 17 1 16 17 2 3 2 3 2 3 9 10 9 10 9 10 12 20 12 20 13 21 13 21 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 -175.7918 64.5456 -57.0112 -177.5138 60.9706 -56.6614 -0.3756 -179.0088 94.9866 -27.2298 -145.6471 -42.1617 -164.3781 77.2046 58.0976 177.5457 -60.6907 -179.4368 -59.9888 61.7748 -63.9308 55.5172 177.2808 -165.9274 15.4979 68.8423 -109.7324 -45.5902 135.8351 -162.2878 19.2665 -41.052 140.5023 77.5311 -100.9145 -178.0262 2.1501 0.4515 -179.3722 178.3196 -2.2655 -0.1283 179.2866 -0.3822 -179.9765 179.442 -0.1523 -0.2648 179.7195 -179.668 0.3164 -0.0134 -179.7399 179.5799 -0.1467 0.3359 -179.9379 -179.6485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:14,12,13,9,10,7,6,8,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:27OOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;s1;s7;s8;s8;s2s3s5;s9;s10;s12s13;s5;s6;s6;s7;s7;s9;s10;s4;s4;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.489510 0.000000 4.394419 2.242009 0.000000 2.849815 3.350646 3.022185 0.000000 2.329835 2.365948 2.479434 1.480356 0.000000 1.444025 3.416374 3.080175 2.550201 1.545318 0.000000 1.452992 5.736282 5.428230 4.174899 3.686741 2.419682 0.000000 2.355233 6.808008 6.680318 4.869811 4.658279 3.687311 1.504990 0.000000 3.634893 8.117591 7.783986 6.027966 5.929405 4.860185 2.510233 1.402945 0.000000 2.681386 6.748903 6.999723 4.816744 4.689060 4.110614 2.525322 1.401357 2.429202 0.000000 3.694000 1.371253 1.206214 2.414302 1.526684 2.494611 4.898910 6.046824 7.269882 6.179868 0.000000 4.739189 9.193310 8.990656 6.955283 6.987060 6.072459 3.795269 2.422004 1.397282 2.798022 8.406305 0.000000 4.056703 8.014386 8.322028 5.937515 5.973262 5.492885 3.806333 2.422582 2.800343 1.397541 7.486010 2.421653 0.000000 4.909759 9.150453 9.230550 6.918399 7.008104 6.338653 4.302952 2.798149 2.424688 2.423067 8.502928 1.399077 1.398334 0.000000 2.557804 2.372038 3.337680 2.119770 1.129631 2.190817 3.957838 4.719660 6.086746 4.456191 2.183217 7.021849 5.671571 6.848502 0.000000 2.089821 3.386194 3.385127 3.503455 2.212406 1.103830 2.723923 4.062583 5.223312 4.501309 2.781132 6.460062 5.894633 6.745080 2.538638 0.000000 2.098691 3.964292 2.938496 2.836879 2.216397 1.104371 2.652032 4.010614 4.963058 4.698708 2.794319 6.254000 6.046487 6.715793 3.132559 1.807895 0.000000 2.090790 6.066539 5.334205 4.320822 3.993697 2.652466 1.105299 2.181069 2.711739 3.389452 5.042383 4.080352 4.557662 4.834591 4.529244 3.087227 2.403209 0.000000 2.089815 5.795553 5.664186 4.864192 4.068410 2.686227 1.106969 2.166937 3.029914 3.071792 5.115914 4.283419 4.315591 4.805234 4.224980 2.519781 3.020390 1.811389 0.000000 4.027988 8.418543 7.844598 6.405553 6.264890 5.036557 2.717635 2.167770 1.087761 3.417686 7.478284 2.155314 3.888081 3.408179 6.575981 5.356169 4.927773 2.529734 3.128924 0.000000 2.328566 5.873628 6.378663 4.188661 3.960673 3.642256 2.726704 2.158609 3.414564 1.091509 5.446279 3.889481 2.167914 3.416202 3.544178 4.006312 4.423945 3.693317 3.186012 4.315284 0.000000 3.160638 3.869160 2.886059 1.018698 2.078089 2.738074 4.274510 5.060220 6.066601 5.242937 2.688287 7.059003 6.364671 7.190858 2.984747 3.764406 2.607033 4.154675 5.030839 6.295434 4.787135 0.000000 2.560312 4.138310 3.997430 1.020722 2.059853 2.808055 3.833476 4.235180 5.375153 4.030853 3.313250 6.172494 5.046528 6.034335 2.372279 3.796165 3.194864 4.086373 4.643521 5.872359 3.450668 1.642561 0.000000 5.713236 10.194353 9.872657 7.900360 7.968840 6.992204 4.665422 3.408798 2.156626 3.886865 9.356743 1.088844 3.408170 2.159515 8.062571 7.370800 7.070105 4.785297 5.104240 2.478960 4.978323 7.922700 7.130504 0.000000 4.684983 8.234668 8.766145 6.248939 6.333031 6.078536 4.680437 3.408915 3.889310 2.157051 7.842416 3.409017 1.088970 2.159917 5.873371 6.471857 6.739779 5.497401 5.151496 4.977043 2.495633 6.794303 5.324694 4.308130 0.000000 5.962814 10.124491 10.257585 7.841619 8.000591 7.399243 5.391204 3.886424 3.409979 3.409127 9.509614 2.159871 2.159729 1.088275 7.791970 7.810444 7.785760 5.902726 5.871405 4.304901 4.316206 8.129827 6.916178 2.486862 2.488488 0.000000 5.406846 0.996005 2.380505 4.142918 3.269353 4.233137 6.600746 7.737511 9.022696 7.729576 1.984499 10.133746 9.005245 10.128464 3.366777 4.130585 4.635879 6.855488 6.614302 9.266799 6.865147 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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 -18.80795 -18.77298 -18.77041 -13.98095 -10.03744 -9.95400 -9.95258 -9.95181 -9.91363 -9.90413 -9.90375 -9.90237 -9.90196 -9.89863 -1.03919 -0.95776 -0.95177 -0.82084 -0.78534 -0.71380 -0.68236 -0.67755 -0.63258 -0.59230 -0.55081 -0.53658 -0.52940 -0.48632 -0.46874 -0.45017 -0.43684 -0.42874 -0.41729 -0.41274 -0.40314 -0.39312 -0.38549 -0.38119 -0.37451 -0.35836 -0.33706 -0.33192 -0.32214 -0.30570 -0.30082 -0.28254 -0.28121 -0.24157 -0.22994 -0.22499 -0.21631 -0.19118 -0.04497 -0.03609 -0.03487 0.03835 0.04801 0.07471 0.09212 0.09534 0.10079 0.11234 0.12064 0.12728 0.13509 0.14383 0.14824 0.15478 0.15912 0.16804 0.17713 0.17791 0.18446 0.19785 0.22259 0.22886 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13234 0.85940 0.94026 0.91274 0.96199 1.23821 1.23126 0.17144 0.41696 0.41717 1.13233 0.85941 0.95407 0.87014 1.08410 1.15465 1.22401 0.30068 0.35697 0.47247 1.13245 0.85922 0.97558 0.82171 1.19193 1.16048 1.05952 0.33150 0.29739 0.37579 1.15940 0.83101 0.84567 0.78697 1.08169 1.02973 0.94704 0.34934 0.25299 0.25138 1.17435 0.81408 0.73232 0.60065 0.85894 0.93588 0.80273 0.10606 0.18355 0.02394 1.17440 0.81413 0.74792 0.59854 0.74053 0.94251 0.91470 0.01715 0.17240 0.16636 1.17436 0.81411 0.74535 0.64748 0.81178 0.88711 0.91461 0.05175 0.16425 0.15214 1.17436 0.81398 0.75861 0.38290 0.88955 0.90796 0.80673 -0.09597 -0.16758 0.11274 1.17435 0.81406 0.75124 0.53567 0.90470 0.91462 0.81368 0.08789 0.20451 0.22813 1.17436 0.81401 0.75236 0.54890 0.92315 0.90462 0.80070 0.12993 0.15775 0.17598 1.17462 0.81383 0.81241 0.22543 0.91500 0.80349 0.73585 0.11632 0.06888 0.16502 1.17439 0.81413 0.75648 0.50249 0.91160 0.90820 0.80091 0.11365 0.07840 0.16445 1.17439 0.81411 0.75590 0.50725 0.89994 0.91614 0.80481 -0.00900 0.14941 0.21092 1.17439 0.81415 0.75610 0.51388 0.91678 0.89609 0.80805 0.14098 0.01494 0.20895 0.50009 0.23407 0.51667 0.27610 0.51522 0.27443 0.51680 0.27831 0.51446 0.27500 0.52045 0.24368 0.51367 0.21901 0.50657 0.22728 0.50249 0.19998 0.51963 0.25054 0.51939 0.24972 0.51949 0.24842 0.47197 0.15339 -1.6356 0.5951 1.6981 2.4316 -83.9581 -78.6892 -81.4250 -6.6095 8.3773 0.5435 -2.6006 2.6683 -0.0676 -6.6095 8.3773 0.5435 -59.4762 -36.7365 -4.2176 -26.2203 -55.4386 10.6813 -6.5289 -15.2507 -5.1230 -23.9901 -4599.9966 -497.3761 -418.9144 -146.4084 22.3534 232.8575 -21.8708 -245.4776 -43.0730 -884.4215 -894.2847 -154.6359 -79.2868 -89.7046 94.6315 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 0 182.11189999999993 AuxInfo=1/0/N:14,12,13,9,10,7,6,8,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:27OOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;s1;s7;s8;s8;s2s3s5;s9;s10;s12s13;s5;s6;s6;s7;s7;s9;s10;s4;s4;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.273269 0.000000 4.660522 2.323968 0.000000 2.860222 3.660565 2.784384 0.000000 2.398193 2.415204 2.474168 1.457520 0.000000 1.465208 2.988865 3.441314 2.531118 1.559239 0.000000 1.465836 5.315092 5.805528 4.208880 3.750314 2.437373 0.000000 2.438291 6.601052 7.054764 5.038605 4.826444 3.765435 1.518817 0.000000 3.742074 7.834847 8.230754 6.283980 6.128091 4.949337 2.536030 1.417745 0.000000 2.784045 6.821795 7.308571 5.001832 4.912723 4.232454 2.558326 1.415544 2.444563 0.000000 3.750046 1.399441 1.249608 2.432451 1.523039 2.508166 4.937103 6.179946 7.419090 6.385439 0.000000 4.879721 9.052170 9.443588 7.290641 7.248450 6.199509 3.840214 2.457314 1.412324 2.827050 8.619902 0.000000 4.188783 8.191807 8.650572 6.216916 6.253640 5.643028 3.853585 2.452770 2.819740 1.413912 7.747636 2.444075 0.000000 5.062642 9.213246 9.633854 7.265653 7.306064 6.493931 4.359327 2.841036 2.449015 2.453646 8.767646 1.414630 1.413778 0.000000 2.613882 2.549267 3.224159 2.120268 1.108246 2.146927 4.004442 4.892859 6.276171 4.725577 2.137561 7.288766 6.005190 7.177385 0.000000 2.127291 2.690189 3.841361 3.479416 2.213911 1.110402 2.747470 4.113950 5.245586 4.624407 2.767341 6.513001 6.024591 6.846621 2.463698 0.000000 2.125589 3.424565 3.369316 2.819273 2.207840 1.112892 2.684651 4.100535 5.079713 4.813451 2.773718 6.404961 6.194648 6.883375 3.083780 1.817848 0.000000 2.121388 5.616994 5.791287 4.382263 4.079978 2.710100 1.112797 2.173558 2.728893 3.388250 5.109107 4.107581 4.570146 4.862847 4.590967 3.151042 2.477987 0.000000 2.112781 5.185315 6.069318 4.866284 4.097080 2.664728 1.114477 2.173049 2.971030 3.163447 5.099851 4.258527 4.395429 4.840788 4.238864 2.499959 2.994347 1.795468 0.000000 4.118330 7.972439 8.327526 6.643817 6.426737 5.097925 2.735966 2.183059 1.097829 3.440838 7.581226 2.175279 3.917529 3.441030 6.712190 5.336143 5.025088 2.555985 3.015847 0.000000 2.398802 6.083121 6.610338 4.279162 4.163072 3.762838 2.754928 2.167170 3.430686 1.093675 5.652874 3.920639 2.187083 3.449179 3.825605 4.176035 4.518148 3.685165 3.329586 4.337732 0.000000 3.623533 3.887136 2.373717 1.022784 2.104203 3.080127 4.843641 5.758554 6.908773 5.854317 2.507250 7.958190 7.059269 8.027958 2.953699 4.026794 3.028356 4.807167 5.510289 7.157536 5.213156 0.000000 2.476545 4.476758 3.760052 1.021278 2.090258 2.683708 3.732293 4.327297 5.534888 4.222124 3.341261 6.451248 5.363861 6.382243 2.575781 3.720548 2.975494 3.924419 4.556746 5.972545 3.579735 1.733210 0.000000 5.857101 9.995656 10.357112 8.264876 8.234371 7.116374 4.711290 3.447750 2.176269 3.922899 9.567644 1.095866 3.439063 2.180917 8.326576 7.404864 7.223887 4.818478 5.055589 2.500080 5.016457 8.878723 7.422675 0.000000 4.814328 8.576521 9.043569 6.522240 6.628770 6.240497 4.731998 3.442935 3.915721 2.175813 8.135052 3.438387 1.095998 2.178768 6.245411 6.630387 6.891775 5.511107 5.260964 5.013499 2.517937 7.406282 5.680569 4.346744 0.000000 6.126492 10.253162 10.663829 8.225732 8.324028 7.568289 5.455077 3.936830 3.442627 3.446962 9.802946 2.181737 2.182024 1.095795 8.152196 7.921001 7.967518 5.937993 5.913289 4.345917 4.357105 8.989893 7.316108 2.514683 2.513226 0.000000 5.207291 0.995547 2.405168 4.385074 3.283443 3.857314 6.196460 7.531480 8.728582 7.802003 1.968735 9.977220 9.178402 10.181587 3.491259 3.539391 4.113501 6.408118 6.031769 8.801423 7.074725 4.428933 5.273915 10.898343 9.570432 11.228538 0.000000 2.1571319 0.2288532 0.2216565 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5397 LenP2D= 18056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.09D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.140427666316 -668.151634040474 -0.011206374158 -668.345013274213 -0.193379233739 -668.226184847433 0.118828426780 -668.402945200959 -0.176760353527 -668.414435417723 -0.011490216764 -668.414775917049 -0.000340499326 -668.414827489492 -0.000051572443 -668.414829959284 -0.000002469792 -668.414877078265 -0.000047118982 -668.414877083835 -0.000000005570 -668.414877290853 -0.000000207017 -668.414877338016 -0.000000047163 -668.414877358242 -0.000000020226 -668.414877359725 -0.000000001483 -668.414877359790 -0.000000000065 -668.414877359787 0.000000000003 -668.414877360 17 6.658605709866e+02 -3.248727716185e+03 1.071148880773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.43479984e-01 2.34144664e-01 6.68087105e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001640267 -0.002484805 -0.003452655 0.004731319 -0.030423041 0.006528121 0.031169595 0.063947634 -0.002500024 -0.005282412 -0.002798670 0.003513995 0.006491514 -0.004953775 -0.000495310 -0.002427035 -0.007590892 -0.004914903 0.001853521 -0.006995310 -0.005143207 0.003195309 0.009297605 0.007586189 -0.000110838 0.002357106 0.001429405 0.006667036 -0.007920683 0.000272792 -0.031813226 -0.048790469 -0.000079685 -0.008720214 0.007110880 -0.000147637 -0.001033381 -0.008166183 -0.003788491 -0.009446598 -0.002149663 -0.004905968 0.006519959 0.016804772 0.000838838 0.003948074 -0.000580117 0.005692260 0.005306653 0.003663397 -0.000119411 -0.002918691 0.004705791 0.002366512 -0.000748675 0.002682968 0.004967507 0.001389457 0.005520881 0.002681298 0.001163989 0.000042378 0.000083083 0.008130719 0.009770976 -0.001196449 -0.006489528 -0.005086412 -0.003759730 -0.003728694 0.003195219 -0.000386690 -0.000630477 -0.004208801 -0.002077404 -0.004494360 -0.001003227 -0.002473162 -0.001082748 0.004052439 -0.000519275 0.063947634 0.011764399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -668.426683604410 -668.427707678437 -0.001024074027 -668.427706834210 0.000000844227 -668.427711650149 -0.000004815939 -668.427713611774 -0.000001961625 -668.427679569401 0.000034042373 -668.427679708139 -0.000000138738 -668.427679668588 0.000000039551 -668.427679739549 -0.000000070961 -668.427679745555 -0.000000006006 -668.427679745734 -0.000000000178 -668.427679745752 -0.000000000019 -668.427679745770 -0.000000000018 -668.427679746 13 6.652135918362e+02 -3.225566959790e+03 1.059949454736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 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 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 -18.823463 -18.780427 -18.776890 -13.969334 -10.048663 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80.073191 105.854557 105.842900 105.846163 6.652135918362D+02 PT2806.400S Wed Oct 4 09:10:41 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.281779 -0.408842 -0.205574 -0.535224 -0.232489 -0.288645 -0.362951 0.416713 -0.428850 -0.381758 0.169138 -0.224705 -0.223872 -0.244323 0.265837 0.207235 0.210343 0.204887 0.210535 0.235871 0.267317 0.266149 0.297529 0.229834 0.230884 0.232096 0.374641 0.00000 -9.95742 -9.95682 -9.95536 -9.91820 -9.90780 -9.90746 -9.90557 -9.90526 -9.90134 -1.02981 -0.95038 -0.94840 -0.81140 -0.77738 -0.70741 -0.68163 -0.67324 -0.62941 -0.58950 -0.54775 -0.53997 -0.52623 -0.48640 -0.46299 -0.44530 -0.44164 -0.42512 -0.41976 -0.40724 -0.40458 -0.39030 -0.38784 -0.37940 -0.37134 -0.36472 -0.34240 -0.33479 -0.31738 -0.30550 -0.30110 -0.28929 -0.28212 -0.24751 -0.22853 -0.22396 -0.21401 -0.17658 -0.06367 -0.03910 -0.03616 0.02657 0.04267 0.08131 0.09125 0.09319 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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 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 -18.82346 -18.78043 -18.77689 -13.96933 -10.04866 -9.95742 -9.95682 -9.95536 -9.91820 -9.90780 -9.90746 -9.90557 -9.90526 -9.90134 -1.02981 -0.95038 -0.94840 -0.81140 -0.77738 -0.70741 -0.68163 -0.67324 -0.62941 -0.58950 -0.54775 -0.53997 -0.52623 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 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0.29207 0.34329 0.40006 1.15920 0.83131 0.82353 0.75953 0.99605 1.15530 0.95689 0.21353 0.45021 0.26222 1.17432 0.81409 0.73500 0.57257 0.85851 0.93776 0.81415 0.06443 0.17214 0.01940 1.17444 0.81414 0.74661 0.60855 0.73526 0.93769 0.90249 0.01660 0.16304 0.15831 1.17438 0.81414 0.74270 0.65335 0.80814 0.88921 0.90155 0.05416 0.16242 0.14926 1.17440 0.81401 0.75708 0.40622 0.88668 0.88445 0.81349 -0.11857 -0.10844 0.09404 1.17438 0.81409 0.75020 0.54788 0.90566 0.88980 0.81932 0.05580 0.20110 0.23606 1.17439 0.81403 0.75171 0.56540 0.92839 0.87949 0.80377 0.12594 0.17511 0.17996 1.17469 0.81390 0.81013 0.25638 0.91130 0.73523 0.77184 0.11741 0.14789 0.11536 1.17442 0.81416 0.75593 0.51529 0.91504 0.88329 0.80413 0.09789 0.10532 0.15869 1.17442 0.81414 0.75584 0.51904 0.90217 0.88890 0.81031 -0.02306 0.15605 0.21869 1.17442 0.81418 0.75564 0.52722 0.92252 0.87088 0.80885 0.13309 0.04551 0.18834 0.50819 0.23272 0.51237 0.26751 0.51247 0.29496 0.51331 0.28146 0.51114 0.28070 0.51613 0.25731 0.51255 0.21847 0.49260 0.20713 0.49468 0.20497 0.51625 0.25796 0.51602 0.25769 0.51594 0.25597 0.47217 0.14515 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.294358 -0.413861 -0.228069 -0.607756 -0.162388 -0.257129 -0.349306 0.396647 -0.394289 -0.398191 0.145861 -0.224164 -0.216501 -0.240670 0.259091 0.220113 0.192566 0.205228 0.208160 0.226565 0.268980 0.300273 0.300353 0.225787 0.226285 0.228092 0.382680 0.00000 -4.20778946e-01 4.99717839e-01 1.01731369e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0695 1.2702 2.5858 3.0730 -82.9392 -79.1719 -80.3779 -2.4795 12.5257 2.3115 -2.1095 1.6577 0.4518 -2.4795 12.5257 2.3115 -89.8458 -37.0543 0.1317 -18.9333 -27.7072 45.4496 7.6186 -11.0400 -1.4906 -21.6275 -5154.7106 -407.0838 -471.8739 8.8826 202.7503 229.0260 -11.2312 -206.3719 -42.0114 -920.9699 -868.1098 -151.7480 -28.6409 -89.6205 105.9159 0 -668.4276797 3.685E-9 1.752E-5 -1.5683808,1.2324883,0.3358926,-1.8434488,9.3125452,1.7185395 C01 [X(C10H13N1O3)] -0.4207789 0.4997178 1.0173137 @ 0.000010578 -0.000008104 -0.000019180 -0.000009246 -0.000016627 0.000013985 -0.000039686 -0.000024548 0.000019696 -0.000009960 0.000041863 -0.000008524 -0.000028847 0.000013516 0.000036803 0.000037493 -0.000034078 -0.000040225 -0.000025765 0.000005346 0.000009020 -0.000002810 0.000018355 0.000043412 0.000000651 -0.000003560 -0.000010677 -0.000004450 0.000012666 -0.000003232 0.000064090 0.000033254 -0.000048200 -0.000003463 -0.000002463 -0.000008098 0.000009841 -0.000008600 -0.000002650 -0.000007274 0.000008050 -0.000003307 0.000004993 0.000000835 0.000000836 -0.000006872 0.000004257 0.000010346 0.000004854 -0.000000114 0.000003525 0.000005094 -0.000000649 -0.000009987 0.000001588 0.000005294 -0.000005595 0.000000168 -0.000004145 0.000005782 -0.000003116 -0.000009653 -0.000001806 -0.000006720 -0.000018565 0.000003949 0.000010887 -0.000016273 0.000007352 -0.000000264 0.000000038 0.000001593 -0.000000284 -0.000001210 0.000004017 0.000000467 0.000002114 0.000001875 -0.000001944 0.000003002 -0.000000711 182.11189999999993 AuxInfo=1/0/N:14,12,13,9,10,7,6,8,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:27OOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;s1;s7;s8;s8;s2s3s5;s9;s10;s12s13;s5;s6;s6;s7;s7;s9;s10;s4;s4;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000112114 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:14,12,13,9,10,7,6,8,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:27OOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;s1;s7;s8;s8;s2s3s5;s9;s10;s12s13;s5;s6;s6;s7;s7;s9;s10;s4;s4;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18796.inp" -scrdir="/scratch/" chk=000112114-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 000112114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000031 0.085786 0.032005 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.247729e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 831.9762399803 166 388 166 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:14,12,13,9,10,7,6,8,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:27OOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;s1;s7;s8;s8;s2s3s5;s9;s10;s12s13;s5;s6;s6;s7;s7;s9;s10;s4;s4;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.273269 0.000000 4.660522 2.323969 0.000000 2.860222 3.660565 2.784384 0.000000 2.398194 2.415204 2.474168 1.457520 0.000000 1.465208 2.988865 3.441314 2.531118 1.559239 0.000000 1.465837 5.315092 5.805528 4.208881 3.750315 2.437373 0.000000 2.438291 6.601052 7.054764 5.038605 4.826445 3.765435 1.518817 0.000000 3.742074 7.834846 8.230754 6.283980 6.128091 4.949337 2.536030 1.417744 0.000000 2.784045 6.821795 7.308571 5.001832 4.912723 4.232453 2.558326 1.415544 2.444563 0.000000 3.750046 1.399441 1.249609 2.432452 1.523038 2.508166 4.937104 6.179946 7.419090 6.385439 0.000000 4.879721 9.052170 9.443587 7.290640 7.248450 6.199508 3.840214 2.457313 1.412324 2.827049 8.619902 0.000000 4.188783 8.191807 8.650572 6.216916 6.253641 5.643027 3.853585 2.452770 2.819740 1.413912 7.747636 2.444074 0.000000 5.062642 9.213246 9.633854 7.265653 7.306065 6.493931 4.359327 2.841036 2.449015 2.453647 8.767646 1.414629 1.413778 0.000000 2.613882 2.549267 3.224159 2.120268 1.108246 2.146927 4.004442 4.892860 6.276172 4.725577 2.137560 7.288766 6.005191 7.177386 0.000000 2.127291 2.690188 3.841360 3.479416 2.213911 1.110402 2.747470 4.113951 5.245586 4.624407 2.767341 6.513001 6.024591 6.846621 2.463699 0.000000 2.125589 3.424565 3.369316 2.819274 2.207841 1.112892 2.684651 4.100535 5.079712 4.813451 2.773719 6.404961 6.194648 6.883375 3.083780 1.817848 0.000000 2.121388 5.616994 5.791286 4.382263 4.079978 2.710100 1.112797 2.173558 2.728892 3.388249 5.109107 4.107581 4.570146 4.862847 4.590967 3.151042 2.477987 0.000000 2.112781 5.185316 6.069318 4.866284 4.097081 2.664729 1.114477 2.173049 2.971029 3.163447 5.099852 4.258526 4.395429 4.840788 4.238865 2.499959 2.994347 1.795467 0.000000 4.118330 7.972438 8.327526 6.643817 6.426737 5.097925 2.735966 2.183058 1.097829 3.440838 7.581226 2.175279 3.917529 3.441030 6.712191 5.336143 5.025088 2.555985 3.015847 0.000000 2.398801 6.083120 6.610337 4.279162 4.163072 3.762837 2.754928 2.167170 3.430686 1.093675 5.652873 3.920639 2.187083 3.449179 3.825605 4.176035 4.518147 3.685165 3.329586 4.337732 0.000000 3.623533 3.887136 2.373717 1.022784 2.104203 3.080127 4.843641 5.758553 6.908773 5.854317 2.507251 7.958189 7.059268 8.027958 2.953699 4.026794 3.028356 4.807166 5.510289 7.157536 5.213155 0.000000 2.476545 4.476758 3.760051 1.021278 2.090258 2.683708 3.732293 4.327297 5.534888 4.222124 3.341262 6.451248 5.363861 6.382243 2.575781 3.720548 2.975495 3.924418 4.556746 5.972545 3.579735 1.733209 0.000000 5.857102 9.995656 10.357112 8.264876 8.234371 7.116374 4.711290 3.447750 2.176269 3.922900 9.567644 1.095867 3.439064 2.180917 8.326577 7.404865 7.223887 4.818478 5.055588 2.500080 5.016458 8.878723 7.422676 0.000000 4.814328 8.576521 9.043569 6.522240 6.628770 6.240497 4.731998 3.442935 3.915721 2.175813 8.135052 3.438387 1.095998 2.178768 6.245411 6.630387 6.891775 5.511106 5.260964 5.013499 2.517938 7.406282 5.680568 4.346744 0.000000 6.126492 10.253162 10.663828 8.225732 8.324028 7.568289 5.455077 3.936830 3.442627 3.446962 9.802946 2.181737 2.182024 1.095794 8.152196 7.921001 7.967517 5.937993 5.913289 4.345918 4.357105 8.989892 7.316107 2.514683 2.513225 0.000000 5.207291 0.995547 2.405168 4.385073 3.283443 3.857314 6.196460 7.531480 8.728581 7.802003 1.968734 9.977219 9.178402 10.181587 3.491259 3.539390 4.113501 6.408117 6.031769 8.801423 7.074724 4.428933 5.273915 10.898343 9.570431 11.228538 0.000000 C10H13NO3 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 0 182.11189999999993 AuxInfo=1/0/N:14,12,13,9,10,7,6,8,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:27OOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;s1;s7;s8;s8;s2s3s5;s9;s10;s12s13;s5;s6;s6;s7;s7;s9;s10;s4;s4;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1571317 0.2288532 0.2216566 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= 6105 NPrTT= 31209 LenC2= 5397 LenP2D= 18056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.09D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.155389723103 -668.125416644905 0.029973078198 -668.322729115690 -0.197312470785 -668.281847058438 0.040882057252 -668.410412868080 -0.128565809641 -668.427196255773 -0.016783387694 -668.427562517243 -0.000366261470 -668.427689345780 -0.000126828537 -668.427694313782 -0.000004968002 -668.427701168594 -0.000006854812 -668.427701012479 0.000000156115 -668.427701472111 -0.000000459632 -668.427701504595 -0.000000032483 -668.427701526715 -0.000000022120 -668.427701529132 -0.000000002417 -668.427701529250 -0.000000000118 -668.427701529254 -0.000000000004 -668.427701529 17 6.652135119564e+02 -3.225566786734e+03 1.059949333268e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407290. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.06D-15 1.19D-09 XBig12= 2.29D+02 6.59D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.06D-15 1.19D-09 XBig12= 7.30D+01 2.52D+00. 81 vectors produced by pass 2 Test12= 7.06D-15 1.19D-09 XBig12= 3.07D-01 7.55D-02. 81 vectors produced by pass 3 Test12= 7.06D-15 1.19D-09 XBig12= 7.41D-05 9.70D-04. 52 vectors produced by pass 4 Test12= 7.06D-15 1.19D-09 XBig12= 1.80D-08 1.17D-05. 4 vectors produced by pass 5 Test12= 7.06D-15 1.19D-09 XBig12= 1.24D-12 1.14D-07. 1 vectors produced by pass 6 Test12= 7.06D-15 1.19D-09 XBig12= 5.76D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.44D-15 Solved reduced A of dimension 381 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.099 7.285 109.347 -2.727 9.184 86.074 260.270 11.440 206.318 1.001 27.017 159.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1084.600S Wed Oct 4 09:15:20 2017 -18.82346 -18.78042 -18.77690 -13.96934 -10.04866 -9.95743 -9.95683 -9.95536 -9.91820 -9.90780 -9.90746 -9.90557 -9.90527 -9.90134 -1.02981 -0.95037 -0.94840 -0.81140 -0.77738 -0.70741 -0.68163 -0.67324 -0.62941 -0.58950 -0.54775 -0.53997 -0.52623 -0.48641 -0.46299 -0.44530 -0.44164 -0.42512 -0.41976 -0.40724 -0.40458 -0.39030 -0.38784 -0.37941 -0.37134 -0.36473 -0.34241 -0.33479 -0.31738 -0.30550 -0.30110 -0.28928 -0.28212 -0.24751 -0.22853 -0.22396 -0.21401 -0.17659 -0.06367 -0.03909 -0.03616 0.02657 0.04267 0.08131 0.09126 0.09319 0.09985 0.11023 0.11713 0.13019 0.13435 0.14258 0.14900 0.15853 0.15946 0.16589 0.17407 0.18254 0.18843 0.19548 0.21077 0.21578 0.23120 0.23636 0.25127 0.26092 0.27528 0.27606 0.28864 0.30163 0.30710 0.32114 0.32699 0.33828 0.34684 0.35807 0.36239 0.36973 0.37932 0.38855 0.39397 0.40351 0.40915 0.41864 0.41956 0.43134 0.43829 0.44255 0.46069 0.47201 0.47828 0.48808 0.49862 0.52866 0.56558 0.59139 0.60057 0.61062 0.61447 0.62211 0.63102 0.65894 0.66275 0.71916 0.73638 0.74454 0.77907 0.79020 0.83328 0.84422 0.86982 0.88112 0.89170 0.90758 0.91102 0.94270 0.96524 0.97840 0.99151 1.01604 1.01982 1.03592 1.05021 1.06446 1.10581 1.11510 1.16199 1.16693 1.18566 1.21107 1.26456 1.32624 1.33187 1.41902 1.48499 1.58004 1.68529 1.75842 22.31138 22.39523 22.51629 22.53940 22.55551 22.58010 22.61882 22.65334 22.67990 22.77557 31.48514 41.44253 41.51221 41.52834 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.294315 -0.413878 -0.228096 -0.607735 -0.162468 -0.257187 -0.349411 0.396682 -0.394221 -0.398241 0.145956 -0.224146 -0.216425 -0.240703 0.259105 0.220109 0.192598 0.205242 0.208184 0.226523 0.268997 0.300277 0.300359 0.225769 0.226246 0.228102 0.382679 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 O O O N C C C C C C C C C C -0.294315 -0.031199 -0.228096 -0.007099 0.096637 0.155519 0.064015 0.396682 -0.167698 -0.129244 0.145956 0.001623 0.009821 -0.012601 0.00000 3.61359235e-01 -1.13823130e+00 1.88168417e-01 1.69098649e+02 7.28538875e+00 1.09346746e+02 -2.72717157e+00 9.18448302e+00 8.60742769e+01 -12.8023 -3.0372 -0.0004 0.0004 0.0006 1.8191 19.3793 26.3942 52.1650 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 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