Gaussian 09 GINC-KIMIK2031 CBGUSER 000010659 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.12599999999992 0 1 AuxInfo=1/0/N:16,15,14,13,11,10,12,5,9,8,7,6,4,3,2,1/CRV:1.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:30OOOOC3C3C3C3C3C3CCC3CCC3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s4s7;s5s9;s5;s1s2;s11;s3;s4;s13;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7083.inp" -scrdir="/scratch/" chk=000010659.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000010659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 5 5 6 6 7 9 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 6 12 7 12 8 14 9 15 8 10 11 7 8 9 10 17 13 18 19 20 21 16 22 23 24 25 26 27 28 29 30 1.3609 1.4423 1.3609 1.4422 1.3574 1.4285 1.3559 1.4291 1.3971 1.406 1.494 1.3762 1.3796 1.3797 1.397 1.088 1.5057 1.0976 1.0981 1.0959 1.0961 1.3378 1.0875 1.0939 1.0935 1.0954 1.0933 1.0946 1.0945 1.0844 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 6 7 8 9 8 8 10 1 1 7 2 2 6 3 3 5 4 4 7 5 5 9 5 5 5 13 13 18 1 1 1 2 2 20 11 11 16 3 3 3 23 23 24 4 4 4 26 26 27 13 13 29 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 12 12 14 15 10 11 11 7 8 8 6 9 9 5 6 6 7 10 10 9 17 17 13 18 19 18 19 19 2 20 21 20 21 21 16 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 30 101.0068 101.0098 117.1981 117.2629 120.5979 120.4543 118.9478 112.3272 125.9265 121.7462 112.3213 125.9186 121.7601 121.5092 120.8404 117.6505 121.5548 120.8009 117.6442 120.6011 120.0818 119.3169 112.9559 110.1993 109.4863 111.0612 108.1036 104.6721 113.3349 108.6624 108.6697 108.6793 108.6658 108.7408 124.1618 117.4514 118.3747 107.9372 110.1624 111.6837 108.2039 108.3053 110.4324 108.2343 110.4767 110.4251 108.7379 108.7446 110.1637 120.4525 121.4936 118.0537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 12 12 7 7 7 14 14 8 8 8 15 15 9 9 9 10 10 11 11 8 8 11 11 8 8 8 10 10 10 1 1 8 8 1 1 7 7 2 2 6 6 4 4 7 7 5 5 18 18 19 19 11 11 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 13 13 13 13 6 6 12 12 12 7 7 12 12 12 8 8 14 14 14 9 9 15 15 15 8 8 8 8 10 10 10 10 11 11 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 16 16 16 16 7 8 2 20 21 6 9 1 20 21 5 6 23 24 25 7 10 26 27 28 3 6 3 6 9 17 9 17 13 18 19 13 18 19 2 9 2 9 3 5 3 5 4 10 4 10 5 17 5 17 16 22 16 22 16 22 29 30 29 30 -0.006 -179.9762 0.0132 -120.9082 120.9226 0.0108 179.9905 -0.015 120.8969 -120.9265 119.999 -59.9903 -153.325 88.7279 -34.3796 -89.9958 89.9809 179.9032 60.9524 -61.1679 -179.9862 0.0034 -0.0417 179.9479 -0.0069 179.8595 -179.9522 -0.0858 -89.9483 34.9195 149.5314 89.9971 -145.1352 -30.5232 -0.0033 -179.984 179.9683 -0.0123 -0.0367 179.9736 179.9957 0.006 0.008 -179.9694 179.9859 0.0085 -179.9766 0.1559 0.001 -179.8665 122.3007 -58.9875 -2.0972 176.6145 -116.3931 62.3186 179.3831 -0.7638 0.6824 -179.4645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 7137 LenP2D= 23835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.93D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00455 0.00687 0.00833 0.01052 0.01169 0.01609 0.01624 0.01920 0.02072 0.02116 0.02226 0.02233 0.02339 0.02376 0.02433 0.02525 0.02914 0.02917 0.05098 0.06465 0.07865 0.09721 0.09910 0.10053 0.10127 0.10732 0.10764 0.11545 0.11746 0.13271 0.15094 0.15658 0.15965 0.15998 0.16001 0.16008 0.16021 0.16090 0.16130 0.16299 0.21378 0.22009 0.22924 0.23739 0.24728 0.24783 0.24957 0.25047 0.25175 0.27292 0.28708 0.31835 0.33153 0.33661 0.33931 0.33975 0.34059 0.34124 0.34225 0.34306 0.34356 0.34458 0.34875 0.35045 0.35267 0.35464 0.35768 0.35910 0.36954 0.37545 0.40867 0.41300 0.43171 0.44958 0.46368 0.47313 0.48793 0.50258 0.51183 0.53760 0.54526 0.59367 0.70496 RFO step: Lambda=-2.43789189D-06. 1 2 3 0.00145183 0.00000297 0.00000000 0.00015204 0.00015204 0.00015204 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.70579 2.79870 2.71425 2.79349 2.64993 2.78715 2.64589 2.78381 2.70540 2.66320 2.88409 2.67071 2.65450 2.65684 2.68908 2.06872 2.87819 2.08474 2.09395 2.09633 2.07735 2.56266 2.08067 2.07951 2.08421 2.09076 2.07924 2.08655 2.08652 2.07162 2.07270 1.81712 1.81523 2.05659 2.06843 2.09395 2.08484 2.10411 1.91364 2.22420 2.14272 1.91452 2.24682 2.11821 2.04707 2.19897 2.03577 2.23453 2.02445 2.02420 2.15130 2.09102 2.04083 1.95542 1.92370 1.89380 1.90565 1.90181 1.88186 1.86734 1.90324 1.90259 1.90559 1.90454 1.97738 2.18133 2.01526 2.08659 1.82910 1.94334 1.92804 1.92855 1.91899 1.91447 1.82675 1.93977 1.93954 1.92419 1.92538 1.90730 2.12283 2.11791 2.04244 -0.25195 2.96642 0.40055 -1.65836 2.45787 0.24339 -2.99018 -0.39645 1.66093 -2.45249 2.61089 -0.58925 -3.05690 1.14098 -0.99079 -0.02738 3.11432 -3.11992 1.08640 -1.04175 3.07414 -0.01445 -0.09287 3.10172 0.01260 -3.13885 -3.10329 0.02844 -1.47054 0.65522 2.71220 1.64549 -2.51194 -0.45496 0.00575 -3.05184 3.07485 0.01726 -0.02768 3.05570 -3.08326 0.00012 0.08275 -3.05895 3.12289 -0.01880 -3.13743 0.01376 0.00425 -3.12775 2.13826 -0.99915 0.00219 -3.13522 -2.04915 1.09663 3.13186 -0.01293 -0.01407 3.12433 -0.00002 -0.00001 0.00003 -0.00003 0.00011 -0.00005 0.00001 -0.00018 0.00009 -0.00005 0.00005 0.00000 -0.00002 0.00001 0.00005 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 0.00000 0.00014 -0.00006 0.00001 0.00001 -0.00002 -0.00003 0.00004 -0.00003 -0.00002 -0.00003 0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00005 -0.00005 0.00006 -0.00006 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00010 -0.00003 -0.00002 -0.00005 0.00001 0.00000 -0.00001 -0.00006 -0.00005 0.00014 0.00004 0.00003 0.00011 0.00008 -0.00015 -0.00006 -0.00006 0.00005 0.00004 0.00003 0.00002 0.00004 0.00011 0.00010 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00005 0.00006 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00042 -0.00032 -0.00030 0.00026 -0.00008 0.00045 0.00003 0.00065 -0.00009 0.00031 -0.00010 -0.00021 -0.00004 0.00014 -0.00017 -0.00003 -0.00002 -0.00007 0.00004 -0.00001 -0.00006 0.00003 -0.00002 0.00002 -0.00003 -0.00010 0.00010 -0.00039 -0.00006 0.00000 -0.00002 -0.00068 -0.00094 -0.00062 0.00023 0.00007 0.00023 -0.00030 0.00005 0.00006 -0.00008 -0.00020 0.00004 0.00010 0.00076 -0.00086 0.00004 0.00017 -0.00026 0.00004 -0.00019 0.00009 0.00010 -0.00020 0.00021 0.00013 0.00012 -0.00005 -0.00022 -0.00045 -0.00023 0.00026 -0.00007 0.00037 0.00007 0.00009 -0.00003 -0.00006 0.00022 -0.00037 -0.00014 -0.00013 -0.00001 0.00042 -0.00036 -0.00010 -0.00029 0.00003 0.00004 0.00062 -0.00008 0.00005 0.00003 0.00190 0.00024 -0.00261 -0.00217 -0.00228 -0.00157 -0.00078 0.00249 0.00193 0.00222 -0.00620 -0.00741 0.00053 0.00076 0.00057 -0.01009 -0.01083 0.00387 0.00408 0.00356 -0.00028 0.00085 0.00005 0.00118 0.00035 0.00092 0.00001 0.00058 0.00066 0.00082 0.00076 0.00100 0.00116 0.00110 -0.00024 -0.00100 0.00134 0.00059 0.00170 0.00052 -0.00014 -0.00132 -0.00097 -0.00020 -0.00014 0.00062 -0.00046 -0.00102 -0.00109 -0.00164 0.00061 0.00023 0.00039 0.00001 0.00061 0.00023 -0.00048 0.00014 -0.00008 0.00054 0.00047 0.00031 0.00037 -0.00024 0.00022 -0.00045 -0.00001 -0.00080 0.00018 -0.00028 0.00016 0.00031 0.00000 -0.00018 0.00028 0.00006 0.00004 0.00007 -0.00003 -0.00002 0.00012 -0.00001 0.00004 -0.00001 0.00007 0.00013 -0.00010 0.00041 0.00016 0.00002 0.00004 0.00008 0.00022 0.00045 -0.00038 -0.00011 -0.00028 0.00038 -0.00029 0.00004 0.00016 -0.00014 0.00023 -0.00012 -0.00057 0.00072 -0.00010 -0.00032 0.00043 -0.00011 0.00026 -0.00008 -0.00018 0.00016 -0.00028 -0.00014 -0.00015 0.00009 0.00033 -0.00034 0.00047 -0.00012 0.00027 -0.00017 -0.00013 -0.00011 0.00003 0.00008 -0.00016 0.00034 0.00020 0.00016 0.00000 -0.00052 0.00048 0.00019 0.00035 -0.00002 -0.00009 -0.00084 0.00011 -0.00006 -0.00005 -0.00087 0.00041 0.00105 0.00066 0.00059 0.00034 -0.00004 -0.00083 -0.00032 -0.00041 0.00518 0.00629 0.00014 -0.00014 0.00016 0.00616 0.00712 -0.00282 -0.00317 -0.00247 0.00020 -0.00083 -0.00015 -0.00119 -0.00037 -0.00096 -0.00001 -0.00059 -0.00067 -0.00095 -0.00079 -0.00104 -0.00131 -0.00115 0.00038 0.00070 -0.00083 -0.00051 -0.00126 -0.00017 0.00019 0.00128 0.00067 -0.00029 0.00026 -0.00070 0.00030 0.00087 0.00114 0.00171 -0.00070 -0.00030 -0.00035 0.00005 -0.00072 -0.00031 0.00046 -0.00008 0.00004 -0.00050 -0.00002 0.00008 0.00005 0.00015 0.00013 0.00000 0.00002 -0.00014 0.00006 -0.00003 0.00006 0.00003 -0.00001 -0.00001 0.00008 0.00003 0.00002 0.00001 0.00001 -0.00003 0.00006 0.00002 0.00002 0.00002 0.00005 0.00003 0.00000 0.00002 0.00010 0.00001 0.00002 0.00026 0.00026 -0.00016 -0.00015 -0.00006 -0.00004 0.00009 0.00009 -0.00012 0.00006 0.00005 0.00004 -0.00006 0.00016 -0.00017 0.00000 -0.00016 0.00016 0.00000 0.00005 0.00002 -0.00007 -0.00004 -0.00007 -0.00001 -0.00003 0.00004 0.00012 0.00012 0.00004 -0.00009 0.00000 -0.00003 -0.00004 -0.00002 0.00000 0.00002 0.00006 -0.00003 0.00006 0.00003 -0.00001 -0.00011 0.00012 0.00009 0.00007 0.00001 -0.00005 -0.00023 0.00003 -0.00001 -0.00002 0.00086 0.00053 -0.00154 -0.00163 -0.00155 -0.00106 -0.00070 0.00161 0.00173 0.00167 -0.00101 -0.00111 0.00067 0.00061 0.00073 -0.00393 -0.00371 0.00105 0.00091 0.00109 -0.00009 0.00001 -0.00011 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00013 -0.00003 -0.00004 -0.00015 -0.00006 0.00013 -0.00021 0.00043 0.00008 0.00042 0.00032 0.00005 -0.00004 -0.00028 -0.00050 0.00013 -0.00009 -0.00014 -0.00012 0.00005 0.00007 -0.00009 -0.00007 0.00004 0.00006 -0.00010 -0.00008 -0.00002 0.00006 -0.00004 0.00004 2.70577 2.79878 2.71430 2.79364 2.65006 2.78715 2.64591 2.78366 2.70546 2.66317 2.88415 2.67074 2.65450 2.65683 2.68916 2.06875 2.87821 2.08475 2.09395 2.09630 2.07742 2.56268 2.08070 2.07953 2.08426 2.09079 2.07924 2.08657 2.08662 2.07164 2.07272 1.81738 1.81549 2.05643 2.06828 2.09389 2.08481 2.10421 1.91373 2.22407 2.14278 1.91457 2.24685 2.11815 2.04723 2.19880 2.03577 2.23437 2.02461 2.02420 2.15135 2.09104 2.04076 1.95538 1.92363 1.89379 1.90562 1.90185 1.88198 1.86746 1.90328 1.90249 1.90559 1.90451 1.97734 2.18131 2.01525 2.08661 1.82916 1.94331 1.92811 1.92858 1.91898 1.91436 1.82687 1.93986 1.93960 1.92420 1.92533 1.90708 2.12286 2.11790 2.04241 -0.25109 2.96695 0.39901 -1.65999 2.45632 0.24233 -2.99087 -0.39484 1.66266 -2.45082 2.60988 -0.59037 -3.05623 1.14160 -0.99006 -0.03131 3.11061 -3.11887 1.08731 -1.04066 3.07405 -0.01445 -0.09297 3.10171 0.01259 -3.13888 -3.10328 0.02843 -1.47055 0.65509 2.71216 1.64545 -2.51209 -0.45502 0.00587 -3.05206 3.07528 0.01735 -0.02726 3.05602 -3.08321 0.00008 0.08247 -3.05945 3.12303 -0.01889 -3.13757 0.01363 0.00430 -3.12768 2.13817 -0.99922 0.00223 -3.13515 -2.04925 1.09655 3.13184 -0.01287 -0.01412 3.12436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000042 0.006855 0.001452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.965227e-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 R30 R31 1 1 2 2 3 3 4 4 5 5 5 6 6 7 9 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 6 12 7 12 8 14 9 15 8 10 11 7 8 9 10 17 13 18 19 20 21 16 22 23 24 25 26 27 28 29 30 1.4318 1.481 1.4363 1.4783 1.4023 1.4749 1.4001 1.4731 1.4316 1.4093 1.5262 1.4133 1.4047 1.4059 1.423 1.0947 1.5231 1.1032 1.1081 1.1093 1.0993 1.3561 1.101 1.1004 1.1029 1.1064 1.1003 1.1042 1.1041 1.0963 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 7 8 9 8 8 10 1 1 7 2 2 6 3 3 5 4 4 7 5 5 9 5 5 5 13 13 18 1 1 1 2 2 20 11 11 16 3 3 3 23 23 24 4 4 4 26 26 27 13 13 29 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 12 12 14 15 10 11 11 7 8 8 6 9 9 5 6 6 7 10 10 9 17 17 13 18 19 18 19 19 2 20 21 20 21 21 16 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 30 104.1131 104.0051 117.834 118.5126 119.9744 119.4526 120.5568 109.6437 127.4371 122.7689 109.694 128.7331 121.3644 117.2885 125.9915 116.641 128.0294 115.9923 115.9783 123.2602 119.8064 116.9311 112.0372 110.2201 108.5068 109.1858 108.9658 107.8229 106.9904 109.0474 109.0102 109.1824 109.1219 113.2955 124.981 115.4658 119.5528 104.7995 111.3452 110.4687 110.4978 109.9499 109.6911 104.6651 111.1405 111.1273 110.2478 110.3164 109.2803 121.6292 121.3475 117.0231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 6 6 6 12 12 7 7 7 14 14 8 8 8 15 15 9 9 9 10 10 11 11 8 8 11 11 8 8 8 10 10 10 1 1 8 8 1 1 7 7 2 2 6 6 4 4 7 7 5 5 18 18 19 19 11 11 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 13 13 13 6 6 12 12 12 7 7 12 12 12 8 8 14 14 14 9 9 15 15 15 8 8 8 8 10 10 10 10 11 11 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 16 16 16 7 8 2 20 21 6 9 1 20 21 5 6 23 24 25 7 10 26 27 28 3 6 3 6 9 17 9 17 13 18 19 13 18 19 2 9 2 9 3 5 3 5 4 10 4 10 5 17 5 17 16 22 16 22 16 22 29 30 29 -14.4355 169.9633 22.9501 -95.0171 140.8259 13.9452 -171.3245 -22.7148 95.1641 -140.5175 149.5931 -33.7616 -175.1472 65.3735 -56.768 -1.5685 178.4375 -178.7584 62.2462 -59.6881 176.1355 -0.8281 -5.3208 177.7156 0.7221 -179.843 -177.8054 1.6295 -84.2556 37.5413 155.3976 94.2794 -143.9236 -26.0674 0.3292 -174.8577 176.1759 0.989 -1.5858 175.0787 -176.6577 0.0068 4.741 -175.2649 178.9287 -1.0773 -179.7618 0.7882 0.2434 -179.2066 122.5132 -57.2472 0.1255 -179.6348 -117.4074 62.8323 179.4423 -0.7406 -0.8064 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S 1.13233 0.85927 0.95212 0.89653 1.02472 1.09823 1.32484 0.19361 0.29938 0.44434 1.13234 0.85926 0.95403 0.89472 1.13080 0.98300 1.33147 0.32489 0.14479 0.44792 1.13214 0.85959 0.93014 0.88840 1.20035 1.12729 1.16321 0.34939 0.24567 0.36717 1.13214 0.85961 0.92995 0.88740 1.13548 1.22381 1.13357 0.26350 0.35088 0.35448 1.17430 0.81388 0.75324 0.37228 0.90979 0.90789 0.80332 -0.16405 -0.34748 0.19831 1.17419 0.81378 0.76958 0.26598 0.97436 0.77128 0.89994 0.08227 0.00155 0.21096 1.17419 0.81379 0.76873 0.28147 0.79347 0.96123 0.88900 0.07850 0.06773 0.20254 1.17423 0.81384 0.76110 0.28621 0.84480 0.90193 0.86741 0.12873 -0.01415 0.20255 1.17424 0.81390 0.76264 0.26198 0.87558 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-1.5748 -1.9293 0.9659 9.2401 -2999.0695 -1592.6476 -247.1432 -77.6936 49.4315 -7.1114 -20.0050 -16.3828 15.9660 -690.6976 -538.0030 -321.6834 -12.4305 16.4767 31.9737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:16,15,14,13,11,10,12,5,9,8,7,6,4,3,2,1/CRV:1.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:30OOOOC3C3C3C3C3C3CCC3CCC3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s4s7;s5s9;s5;s1s2;s11;s3;s4;s13;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378674 0.000000 3.099338 4.823480 0.000000 4.844479 3.168597 5.695246 0.000000 3.786584 4.229478 2.420082 3.719178 0.000000 1.431842 2.329920 2.500947 3.789281 2.413765 0.000000 2.325528 1.436320 3.788655 2.522406 2.813070 1.413281 0.000000 2.543360 3.670727 1.402281 4.299912 1.431638 1.404704 2.473779 0.000000 3.658182 2.562557 4.304450 1.400144 2.492150 2.458128 1.405938 2.905478 0.000000 4.180269 3.784367 3.714864 2.394092 1.409305 2.765888 2.398809 2.460036 1.423001 0.000000 5.092059 5.754239 2.828715 4.937159 1.526195 3.818918 4.338529 2.554910 3.881170 2.549978 0.000000 1.481007 1.478252 4.483510 4.536963 4.653487 2.297323 2.296939 3.669864 3.676836 4.628929 6.100969 0.000000 5.737934 6.465117 3.411508 5.653467 2.528513 4.536716 5.082934 3.323240 4.659598 3.411904 1.523075 6.699050 0.000000 2.982088 5.124034 1.474896 6.611234 3.705376 3.005598 4.398194 2.464358 5.220037 4.885569 4.175088 4.368731 4.414064 0.000000 5.091821 2.907628 6.634435 1.473128 4.958424 4.387094 2.975558 5.245065 2.469752 3.749425 6.293414 4.364363 6.990664 7.355340 0.000000 6.357816 7.434873 3.697328 6.946742 3.630539 5.345631 6.114490 4.071016 5.878997 4.690157 2.554805 7.448949 1.356102 4.411094 8.239932 0.000000 5.272660 4.692437 4.589773 2.548189 2.172166 3.860565 3.382507 3.452304 2.152776 1.094719 2.753758 5.657470 3.518529 5.832414 4.019060 4.867557 0.000000 5.182579 6.199926 2.494689 5.757180 2.170296 4.086569 4.852492 2.720068 4.612328 3.385333 1.103199 6.371247 2.154339 3.853947 7.052085 2.663981 3.699686 0.000000 5.887340 6.231045 3.844072 4.873904 2.151902 4.545558 4.806267 3.421423 4.061013 2.648931 1.108070 6.783741 2.155128 5.241068 6.306745 3.237863 2.428224 1.786946 0.000000 2.120457 2.119786 4.868456 4.924145 5.073891 2.843963 2.846128 4.110595 4.126981 5.055706 6.472271 1.109331 6.832237 4.550182 4.708176 7.512262 6.054043 6.819930 7.215864 0.000000 2.112450 2.111470 5.194229 5.260545 5.535612 3.167725 3.167604 4.504974 4.511556 5.510569 6.971135 1.099288 7.670595 4.996298 4.896317 8.393502 6.526745 7.145073 7.628386 1.844882 0.000000 6.015165 6.403488 4.150807 5.275201 2.840478 4.758357 5.049252 3.765789 4.465159 3.308884 2.230283 6.771442 1.101045 5.068500 6.600693 2.127020 3.252308 3.116136 2.586250 6.798181 7.803499 0.000000 4.012153 6.201061 2.053150 7.591509 4.417398 4.051511 5.448781 3.333229 6.193779 5.710829 4.559724 5.419641 4.704760 1.100430 8.399836 4.406185 6.582173 4.024359 5.618802 5.601066 5.972217 5.496237 0.000000 2.377024 4.717470 2.139142 6.671957 4.214741 2.890427 4.267900 2.817398 5.310852 5.235233 4.933119 3.760064 5.355046 1.102917 7.228571 5.472372 6.262307 4.618371 5.939269 4.037434 4.201774 5.955824 1.810349 0.000000 3.168298 5.109901 2.130883 6.556965 3.871302 3.148520 4.412162 2.745219 5.215749 4.940336 4.379517 4.339459 4.292978 1.106381 7.268974 4.260444 5.865567 4.286367 5.472184 4.255014 5.098838 4.765175 1.807163 1.806329 0.000000 6.190015 3.993525 7.606111 2.049740 5.758283 5.441911 4.038646 6.207548 3.334959 4.442739 6.980776 5.445301 7.650421 8.391518 1.100285 8.944250 4.467957 7.795249 6.851714 5.749879 5.933596 7.173387 9.422412 8.304068 8.290736 0.000000 4.887981 2.663277 6.683246 2.136007 5.211829 4.340810 2.976753 5.324395 2.800776 4.130150 6.595834 3.973648 7.111924 7.212692 1.104155 8.289779 4.526385 7.373138 6.755628 4.078641 4.563678 6.662274 8.291819 7.064038 6.986594 1.808503 0.000000 4.819142 2.602473 6.619653 2.135829 5.178247 4.307836 2.960849 5.285075 2.782851 4.103265 6.573522 4.046917 7.440465 7.311062 1.104137 8.656787 4.506591 7.196048 6.619267 4.594120 4.364483 7.195744 8.346277 7.043088 7.357559 1.809243 1.800936 0.000000 7.064789 8.104519 4.573884 7.591290 4.522493 6.104654 6.828637 4.927367 6.590566 5.464932 3.552687 8.081143 2.144769 5.066029 8.853397 1.096256 5.588621 3.757446 4.157860 8.010433 9.064080 2.474221 5.024162 6.148586 4.720367 9.525579 8.811152 9.357382 0.000000 6.417167 7.757493 3.473366 7.523093 3.947739 5.528361 6.467633 4.179674 6.362774 5.179220 2.817162 7.651385 2.142340 4.141218 8.798953 1.096826 5.446515 2.468529 3.545082 7.801074 8.512187 3.112664 3.899822 5.203264 4.208547 9.557375 8.891929 9.098801 1.870140 0.000000 0.7553949 0.3962198 0.2740741 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= 183 184 184 184 184 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 7099 LenP2D= 23571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.36D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -765.256802072560 -765.318428895243 -0.061626822683 -765.447901233020 -0.129472337777 -765.462383436883 -0.014482203863 -765.476868547931 -0.014485111048 -765.478229761106 -0.001361213175 -765.478280622739 -0.000050861633 -765.478288753530 -0.000008130791 -765.478221767984 0.000066985546 -765.478222095032 -0.000000327048 -765.478222208663 -0.000000113631 -765.478222408229 -0.000000199566 -765.478222419072 -0.000000010843 -765.478222419598 -0.000000000527 -765.478222419711 -0.000000000113 -765.478222419730 -0.000000000019 -765.478222419733 -0.000000000003 -765.478222420 17 7.634285948747e+02 -4.054459425918e+03 1.393132728713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.59728864e-01 -3.30065585e-01 -1.20137955e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002123816 -0.024114989 -0.001101179 -0.023572303 -0.007438764 0.004353787 0.027471346 -0.000427721 -0.026023007 -0.019909056 0.019504797 0.032852341 0.000972375 0.019207673 -0.001659825 0.026644331 0.024518454 -0.004076099 0.012943598 0.032094961 -0.000735778 -0.008540887 0.004706785 0.005348073 0.014446523 0.001162974 -0.007305512 0.007818409 -0.001824839 -0.003409966 0.009816994 0.005021102 -0.008370249 -0.047034610 -0.055580629 0.008119830 -0.005721532 0.002130725 -0.004443862 0.006546672 -0.016323395 0.009739690 -0.008825072 0.003983244 -0.009525491 0.011213690 -0.004883770 0.004021995 0.000038301 0.004354558 0.000087653 0.004783576 -0.005209835 0.000850697 -0.003201528 0.007249970 -0.001426261 -0.000128451 -0.002496922 0.006954346 -0.003133271 -0.001891029 -0.006315911 -0.006512269 0.004739925 0.005230921 0.005844759 0.000246320 -0.002667109 -0.005815844 -0.006649428 0.002417489 -0.001631255 0.002103260 0.006988765 -0.002563094 0.002604640 0.004393834 -0.004386083 -0.005499087 -0.006648219 0.004033234 0.004071734 -0.008364652 0.006482426 -0.000189050 0.005717013 0.004042835 -0.005171665 -0.005003315 0.055580629 0.012963795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.511436713704 -765.511454359309 -0.000017645604 -765.511454260049 0.000000099259 -765.511454542687 -0.000000282637 -765.511454568039 -0.000000025353 -765.511454571019 -0.000000002980 -765.511454571301 -0.000000000282 -765.511454571361 -0.000000000060 -765.511454571362 -0.000000000001 -765.511454571 9 7.619302606636e+02 -4.005076767335e+03 1.369588249236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811730 -18.810722 -18.789393 -18.784061 -10.019268 -9.967956 -9.967713 -9.967242 -9.962475 -9.942128 -9.938901 -9.914784 -9.900597 -9.899952 -9.896270 -9.884102 -1.028161 -0.964127 -0.959064 -0.939905 -0.785089 -0.723856 -0.693637 -0.684267 -0.643950 -0.629196 -0.616339 -0.598856 -0.553938 -0.539680 -0.492203 -0.479973 -0.474057 -0.466490 -0.457053 -0.446898 -0.418851 -0.406045 -0.402407 -0.398389 -0.387900 -0.375088 -0.369476 -0.367283 -0.356501 -0.349543 -0.336362 -0.325980 -0.313147 -0.308705 -0.303243 -0.290784 -0.287321 -0.280249 -0.263251 -0.229143 -0.217894 -0.185349 -0.171224 -0.033748 -0.018397 -0.009434 0.017976 0.026319 0.049934 0.064904 0.072494 0.098404 0.104422 0.107803 0.116394 0.122473 0.128582 0.135859 0.145994 0.158968 0.168627 0.169818 0.178288 0.179644 0.182126 0.183051 0.185648 0.195952 0.200774 0.217490 0.222373 0.225043 0.231617 0.234927 0.248359 0.255149 0.260316 0.264980 0.278538 0.290189 0.292327 0.294536 0.298932 0.301200 0.318535 0.323076 0.332985 0.345528 0.357014 0.369609 0.382572 0.384436 0.388316 0.397197 0.406569 0.412971 0.423567 0.434446 0.437390 0.454662 0.474660 0.495880 0.503296 0.511489 0.538947 0.547503 0.559397 0.572419 0.584056 0.596040 0.613982 0.629060 0.650758 0.699476 0.742093 0.754555 0.769130 0.779956 0.788093 0.817105 0.834728 0.843332 0.849988 0.858279 0.874677 0.889615 0.894751 0.910675 0.950406 0.978991 1.005758 1.015421 1.029012 1.063891 1.067755 1.070305 1.076076 1.086441 1.092715 1.109743 1.122130 1.143473 1.168505 1.170643 1.183433 1.192628 1.206985 1.243443 1.298405 1.319596 1.377240 1.441370 1.731067 1.764119 1.777775 1.814925 22.263546 22.440501 22.460921 22.520183 22.521703 22.568381 22.594661 22.653597 22.684800 22.694014 22.704164 22.800438 41.529593 41.546338 41.557555 41.579919 29.116443 29.116494 29.116647 29.116867 15.959512 15.955908 15.953039 15.953642 15.955271 15.958211 15.958408 15.955118 15.953882 15.957334 15.956393 15.957070 2.296269 2.541277 2.535745 2.830230 1.631227 1.559523 1.752574 1.673330 1.640394 1.656034 1.776939 1.735828 1.718698 1.735466 1.366114 1.560350 1.519412 1.500964 1.795300 1.462581 1.515747 1.171639 1.180724 1.258876 1.256446 1.158735 1.386616 1.296645 2.076804 1.228256 1.736405 1.878658 1.457191 1.852124 1.394174 1.971436 1.688766 2.215612 2.016559 1.895890 1.160577 1.927927 2.010826 1.551776 1.853953 1.481278 2.043179 2.286057 2.002231 2.328241 2.110125 1.212337 1.382117 1.900571 1.089269 1.314389 1.201725 1.270975 1.507453 1.753189 1.663480 1.521091 1.323261 1.518801 1.236046 1.391355 1.500575 2.200569 2.093606 1.514364 1.745846 1.083121 1.352679 1.192123 1.500702 1.411131 1.276089 1.390261 1.679667 1.508306 1.770514 1.764911 1.814512 1.436105 1.712664 1.514102 1.776409 1.263145 1.891931 2.066779 1.611103 2.139988 2.123867 1.794399 1.618803 1.999114 1.984639 2.346053 2.015793 1.956759 1.849295 1.786615 1.839367 2.044655 1.817404 2.083223 2.886334 2.237724 1.936785 2.407397 2.968101 2.328385 2.101208 2.486673 2.635363 2.563029 2.507013 2.578972 2.527675 2.761404 2.753999 2.753553 2.739003 2.675520 2.776761 2.878093 2.812968 2.954030 2.742249 2.799482 2.906482 2.734715 2.950304 2.616970 2.743934 2.599269 2.711735 2.621653 2.768708 2.612859 2.709844 2.910237 2.870334 2.816630 2.966108 2.912554 2.797810 2.944380 2.949252 2.806775 2.916670 2.933741 5.352217 5.485001 5.462445 5.504527 57.407566 57.393745 57.391708 57.391395 57.391104 57.409015 57.414244 57.406314 57.385092 57.398469 57.396162 57.387047 105.844278 105.839603 105.843414 105.837836 7.619302606636D+02 PT3541S 2017-04-17T00:32:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.225378 -0.203210 -0.263361 -0.270822 0.578519 0.036115 -0.030643 0.033357 0.288989 -0.585913 -0.643781 -0.253772 -0.042579 -0.526605 -0.528069 -0.594160 0.264431 0.237036 0.214008 0.236677 0.236102 0.234738 0.233489 0.241848 0.216260 0.235163 0.224299 0.215499 0.217860 0.223902 0.00000 -9.96796 -9.96771 -9.96724 -9.96247 -9.94213 -9.93890 -9.91478 -9.90060 -9.89995 -9.89627 -9.88410 -1.02816 -0.96413 -0.95906 -0.93991 -0.78509 -0.72386 -0.69364 -0.68427 -0.64395 -0.62920 -0.61634 -0.59886 -0.55394 -0.53968 -0.49220 -0.47997 -0.47406 -0.46649 -0.45705 -0.44690 -0.41885 -0.40604 -0.40241 -0.39839 -0.38790 -0.37509 -0.36948 -0.36728 -0.35650 -0.34954 -0.33636 -0.32598 -0.31315 -0.30871 -0.30324 -0.29078 -0.28732 -0.28025 -0.26325 -0.22914 -0.21789 -0.18535 -0.17122 -0.03375 -0.01840 -0.00943 0.01798 0.02632 0.04993 0.06490 0.07249 0.09840 0.10442 0.10780 0.11639 0.12247 0.12858 0.13586 0.14599 0.15897 0.16863 0.16982 0.17829 0.17964 0.18213 0.18305 0.18565 0.19595 0.20077 0.21749 0.22237 0.22504 0.23162 0.23493 0.24836 0.25515 0.26032 0.26498 0.27854 0.29019 0.29233 0.29454 0.29893 0.30120 0.31854 0.32308 0.33298 0.34553 0.35701 0.36961 0.38257 0.38444 0.38832 0.39720 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27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S 1.13242 0.85924 0.95201 0.91884 1.00716 1.08304 1.31297 0.22139 0.34196 0.45674 1.13242 0.85925 0.95138 0.91907 1.09603 0.97713 1.33064 0.35374 0.18986 0.46912 1.13231 0.85940 0.94189 0.90676 1.15421 1.03397 1.24314 0.36276 0.20515 0.43252 1.13232 0.85938 0.94456 0.90206 0.97271 1.13540 1.32122 0.15687 0.35928 0.48002 1.17437 0.81393 0.75166 0.40864 0.90562 0.88906 0.79174 -0.15294 -0.30981 0.22791 1.17432 0.81386 0.76096 0.33747 0.93951 0.74742 0.88999 -0.01945 0.00147 0.24250 1.17430 0.81390 0.75754 0.36126 0.75913 0.92142 0.90082 0.02833 0.01041 0.24440 1.17433 0.81390 0.75863 0.35102 0.82240 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29 30 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.285796 -0.278635 -0.272137 -0.263825 0.499811 0.111957 0.028507 0.042540 0.219991 -0.571081 -0.622313 -0.193761 -0.030975 -0.514844 -0.511739 -0.573874 0.261424 0.233143 0.214033 0.222271 0.240226 0.224836 0.230025 0.251009 0.217082 0.231672 0.228197 0.234260 0.211438 0.216557 0.00000 -7.56435445e-01 -7.63309256e-01 6.32747979e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9227 -1.9401 1.6083 3.1698 -84.5894 -88.0576 -95.0502 0.0347 -0.1839 -2.7033 4.6430 1.1748 -5.8178 0.0347 -0.1839 -2.7033 -79.9276 -57.2203 41.0608 -18.6085 -23.5500 16.8435 -9.4957 -9.4492 16.7087 -0.8362 -3173.9934 -1628.7382 -265.7756 -109.0740 -91.7980 25.5905 3.5236 -100.2180 14.8379 -732.4068 -568.5309 -326.8868 -0.7261 -40.8820 29.5604 0 -765.5114546 6.06E-9 8.342E-5 3.4519321,0.8734533,-4.3253854,0.0258245,-0.1367226,-2.0098221 C01[X(C12H14O4)] -0.7564354 -0.7633093 0.632748 @ -0.000066002 0.000002172 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0.000023529 0.000075290 0.000012238 -0.000002066 0.000007582 0.000009493 -0.000002722 -0.000005151 208.12599999999992 AuxInfo=1/0/N:16,15,14,13,11,10,12,5,9,8,7,6,4,3,2,1/CRV:1.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:30OOOOC3C3C3C3C3C3CCC3CCC3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s4s7;s5s9;s5;s1s2;s11;s3;s4;s13;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000010659 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:16,15,14,13,11,10,12,5,9,8,7,6,4,3,2,1/CRV:1.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:30OOOOC3C3C3C3C3C3CCC3CCC3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s4s7;s5s9;s5;s1s2;s11;s3;s4;s13;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16531.inp" -scrdir="/scratch/" chk=000010659-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 000010659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000346 0.000096 0.103994 0.030969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.399119e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1108.0467918019 188 440 188 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:16,15,14,13,11,10,12,5,9,8,7,6,4,3,2,1/CRV:1.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:30OOOOC3C3C3C3C3C3CCC3CCC3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s4s7;s5s9;s5;s1s2;s11;s3;s4;s13;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378674 0.000000 3.099339 4.823480 0.000000 4.844480 3.168597 5.695246 0.000000 3.786584 4.229478 2.420082 3.719177 0.000000 1.431842 2.329921 2.500947 3.789281 2.413766 0.000000 2.325528 1.436320 3.788655 2.522407 2.813070 1.413281 0.000000 2.543360 3.670726 1.402282 4.299912 1.431638 1.404703 2.473779 0.000000 3.658182 2.562556 4.304450 1.400144 2.492149 2.458128 1.405938 2.905478 0.000000 4.180269 3.784367 3.714864 2.394092 1.409305 2.765889 2.398809 2.460037 1.423001 0.000000 5.092059 5.754239 2.828715 4.937159 1.526196 3.818918 4.338528 2.554910 3.881170 2.549978 0.000000 1.481007 1.478252 4.483510 4.536963 4.653488 2.297323 2.296939 3.669864 3.676836 4.628929 6.100969 0.000000 5.737935 6.465117 3.411509 5.653468 2.528514 4.536717 5.082934 3.323241 4.659599 3.411905 1.523075 6.699050 0.000000 2.982087 5.124034 1.474896 6.611234 3.705376 3.005597 4.398193 2.464358 5.220037 4.885569 4.175087 4.368731 4.414064 0.000000 5.091822 2.907628 6.634434 1.473128 4.958424 4.387094 2.975558 5.245064 2.469751 3.749424 6.293414 4.364363 6.990664 7.355340 0.000000 6.357816 7.434873 3.697328 6.946743 3.630539 5.345631 6.114490 4.071016 5.878997 4.690157 2.554805 7.448949 1.356102 4.411093 8.239932 0.000000 5.272660 4.692436 4.589773 2.548189 2.172166 3.860565 3.382506 3.452304 2.152776 1.094719 2.753759 5.657470 3.518530 5.832413 4.019059 4.867557 0.000000 5.182579 6.199926 2.494688 5.757180 2.170296 4.086569 4.852491 2.720068 4.612328 3.385333 1.103199 6.371247 2.154339 3.853946 7.052085 2.663980 3.699686 0.000000 5.887340 6.231045 3.844072 4.873904 2.151902 4.545558 4.806266 3.421423 4.061013 2.648931 1.108071 6.783740 2.155129 5.241068 6.306745 3.237863 2.428224 1.786946 0.000000 2.120457 2.119786 4.868455 4.924146 5.073891 2.843962 2.846128 4.110594 4.126980 5.055706 6.472271 1.109331 6.832237 4.550182 4.708177 7.512261 6.054043 6.819929 7.215864 0.000000 2.112450 2.111471 5.194229 5.260545 5.535612 3.167725 3.167604 4.504974 4.511556 5.510569 6.971135 1.099288 7.670596 4.996297 4.896318 8.393502 6.526745 7.145073 7.628386 1.844882 0.000000 6.015166 6.403488 4.150807 5.275202 2.840479 4.758358 5.049252 3.765789 4.465160 3.308885 2.230283 6.771442 1.101045 5.068500 6.600694 2.127020 3.252309 3.116136 2.586250 6.798182 7.803499 0.000000 4.012154 6.201062 2.053151 7.591509 4.417398 4.051511 5.448782 3.333230 6.193779 5.710829 4.559724 5.419642 4.704760 1.100431 8.399837 4.406184 6.582173 4.024359 5.618802 5.601066 5.972217 5.496237 0.000000 2.377024 4.717471 2.139142 6.671957 4.214741 2.890426 4.267900 2.817398 5.310852 5.235233 4.933119 3.760064 5.355047 1.102917 7.228571 5.472372 6.262307 4.618370 5.939269 4.037434 4.201774 5.955824 1.810350 0.000000 3.168299 5.109902 2.130883 6.556965 3.871302 3.148521 4.412162 2.745220 5.215750 4.940336 4.379516 4.339460 4.292978 1.106381 7.268975 4.260444 5.865567 4.286367 5.472184 4.255014 5.098838 4.765175 1.807162 1.806329 0.000000 6.190016 3.993524 7.606111 2.049740 5.758282 5.441911 4.038646 6.207547 3.334959 4.442739 6.980776 5.445301 7.650422 8.391517 1.100285 8.944250 4.467957 7.795249 6.851714 5.749879 5.933596 7.173387 9.422412 8.304068 8.290737 0.000000 4.887982 2.663277 6.683246 2.136007 5.211828 4.340810 2.976753 5.324394 2.800776 4.130150 6.595833 3.973649 7.111924 7.212692 1.104155 8.289779 4.526385 7.373138 6.755627 4.078642 4.563679 6.662274 8.291819 7.064038 6.986595 1.808502 0.000000 4.819142 2.602473 6.619653 2.135829 5.178246 4.307836 2.960849 5.285075 2.782850 4.103264 6.573522 4.046917 7.440465 7.311062 1.104136 8.656787 4.506591 7.196047 6.619266 4.594120 4.364483 7.195744 8.346278 7.043088 7.357559 1.809242 1.800936 0.000000 7.064789 8.104520 4.573884 7.591291 4.522494 6.104654 6.828636 4.927367 6.590566 5.464932 3.552687 8.081143 2.144768 5.066029 8.853397 1.096256 5.588622 3.757446 4.157861 8.010433 9.064080 2.474220 5.024161 6.148586 4.720368 9.525580 8.811152 9.357382 0.000000 6.417167 7.757494 3.473366 7.523093 3.947739 5.528362 6.467633 4.179674 6.362774 5.179220 2.817162 7.651386 2.142340 4.141218 8.798953 1.096825 5.446515 2.468530 3.545082 7.801073 8.512187 3.112664 3.899821 5.203264 4.208546 9.557375 8.891929 9.098800 1.870140 0.000000 C12H14O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:16,15,14,13,11,10,12,5,9,8,7,6,4,3,2,1/CRV:1.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:30OOOOC3C3C3C3C3C3CCC3CCC3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s4s7;s5s9;s5;s1s2;s11;s3;s4;s13;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7553949 0.3962198 0.2740741 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= 7750 NPrTT= 39718 LenC2= 7099 LenP2D= 23571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.36D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -765.309088881892 -765.353224615199 -0.044135733307 -765.472936715438 -0.119712100239 -765.493201054497 -0.020264339059 -765.509963220377 -0.016762165880 -765.511312622159 -0.001349401782 -765.511406503069 -0.000093880910 -765.511419026522 -0.000012523454 -765.511421696531 -0.000002670009 -765.511472650178 -0.000050953646 -765.511472785216 -0.000000135038 -765.511472944248 -0.000000159032 -765.511473071312 -0.000000127064 -765.511473082400 -0.000000011089 -765.511473082742 -0.000000000342 -765.511473082786 -0.000000000045 -765.511473082795 -0.000000000009 -765.511473083 17 7.619301186894e+02 -4.005076597252e+03 1.369588213678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208713. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.18D-15 1.08D-09 XBig12= 3.63D+02 8.40D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 1.35D+02 1.72D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 5.54D-01 5.89D-02. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 2.29D-04 1.33D-03. 61 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 2.03D-08 1.52D-05. 8 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 2.11D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 7.99D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-14 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.967 -8.424 153.868 2.061 3.914 87.101 344.917 -30.241 296.623 14.645 8.995 140.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1697.200S 2017-04-17T00:48:45.000+02:00 -18.81172 -18.81073 -18.78940 -18.78405 -10.01927 -9.96796 -9.96772 -9.96725 -9.96248 -9.94213 -9.93889 -9.91479 -9.90060 -9.89995 -9.89628 -9.88409 -1.02816 -0.96413 -0.95906 -0.93991 -0.78509 -0.72386 -0.69364 -0.68426 -0.64395 -0.62920 -0.61634 -0.59886 -0.55394 -0.53968 -0.49220 -0.47998 -0.47406 -0.46649 -0.45705 -0.44690 -0.41885 -0.40605 -0.40240 -0.39839 -0.38790 -0.37509 -0.36948 -0.36728 -0.35650 -0.34955 -0.33636 -0.32598 -0.31314 -0.30870 -0.30324 -0.29079 -0.28732 -0.28025 -0.26325 -0.22914 -0.21789 -0.18535 -0.17122 -0.03375 -0.01840 -0.00943 0.01797 0.02632 0.04993 0.06490 0.07249 0.09841 0.10442 0.10780 0.11641 0.12248 0.12858 0.13586 0.14600 0.15896 0.16863 0.16982 0.17830 0.17963 0.18215 0.18306 0.18565 0.19595 0.20077 0.21749 0.22237 0.22505 0.23163 0.23492 0.24837 0.25515 0.26035 0.26498 0.27852 0.29020 0.29232 0.29454 0.29893 0.30123 0.31853 0.32309 0.33302 0.34556 0.35702 0.36962 0.38259 0.38443 0.38828 0.39720 0.40654 0.41296 0.42359 0.43443 0.43736 0.45467 0.47467 0.49586 0.50330 0.51146 0.53892 0.54751 0.55940 0.57242 0.58408 0.59601 0.61396 0.62903 0.65073 0.69948 0.74209 0.75455 0.76911 0.77996 0.78809 0.81710 0.83473 0.84334 0.85000 0.85826 0.87468 0.88961 0.89474 0.91067 0.95041 0.97900 1.00576 1.01542 1.02901 1.06387 1.06776 1.07031 1.07610 1.08644 1.09272 1.10975 1.12215 1.14350 1.16854 1.17065 1.18344 1.19261 1.20700 1.24343 1.29840 1.31960 1.37724 1.44138 1.73107 1.76412 1.77778 1.81494 22.26354 22.44051 22.46092 22.52018 22.52171 22.56838 22.59465 22.65359 22.68479 22.69402 22.70416 22.80043 41.52959 41.54634 41.55756 41.57992 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.285809 -0.278614 -0.272191 -0.263814 0.499678 0.111734 0.028409 0.043041 0.219996 -0.571245 -0.622300 -0.193773 -0.030858 -0.514732 -0.511784 -0.573909 0.261436 0.233167 0.214051 0.222289 0.240228 0.224798 0.229990 0.250980 0.217066 0.231664 0.228227 0.234288 0.211441 0.216545 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C C C C C -0.285809 -0.278614 -0.272191 -0.263814 0.499678 0.111734 0.028409 0.043041 0.219996 -0.309809 -0.175083 0.268744 0.193939 0.183304 0.182396 -0.145922 0.00000 6.56563890e-01 8.13130975e-01 6.80409838e-01 1.97967341e+02 -8.42410412e+00 1.53867831e+02 2.06132863e+00 3.91436678e+00 8.71007136e+01 -3.1589 0.0005 0.0006 0.0007 5.0221 8.5585 21.5302 31.9399 47.4834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4110 31.9069 47.2355 53.1033 87.6565 115.6836 151.6246 153.0020 178.2936 187.1795 193.0279 215.0483 239.4499 257.4191 297.1693 322.5039 325.8049 375.9139 423.0358 469.9857 502.6912 534.9264 554.9902 604.4179 612.4088 645.3064 692.4583 699.1465 751.7248 841.9715 859.5388 876.9741 903.4244 924.0964 929.9642 938.0516 947.3954 992.0856 1001.5843 1003.4323 1084.0591 1089.1879 1098.7915 1110.7793 1114.9229 1145.9754 1154.3015 1163.0629 1178.2594 1199.0990 1226.6680 1280.3588 1293.0581 1305.4056 1361.6186 1394.6735 1412.9404 1422.3692 1431.6743 1444.8058 1454.8678 1457.7818 1460.6294 1465.1824 1472.2171 1478.7697 1486.8776 1595.1229 1638.2718 1655.0995 2970.6319 2979.6782 2985.4556 2987.9469 3064.9837 3081.6881 3083.1794 3087.0287 3097.1805 3121.5846 3125.6439 3127.6772 3154.4340 3195.2822 2.8864 2.9224 2.9557 3.9264 2.5487 2.1412 2.4702 2.2906 1.8535 2.5193 1.8030 3.7501 4.4381 3.4114 4.6578 5.4771 4.4541 2.3668 6.7180 3.2548 4.6335 5.4254 4.1595 4.1635 3.1422 4.7355 4.1121 9.2077 4.4692 7.0700 1.9284 2.7490 1.9765 2.3596 5.3639 1.5153 4.0734 4.8095 1.2744 4.6008 1.5569 2.5685 2.3801 1.2527 1.2472 1.1102 1.6512 1.5915 2.6381 1.3633 1.6100 1.3108 1.3671 4.8129 1.2462 5.7933 4.0189 1.2456 1.3560 1.3185 1.1253 1.0549 1.0495 1.0513 1.0640 1.1329 2.6820 10.6465 8.1515 4.8293 1.0653 1.0325 1.0640 1.0302 1.0930 1.0695 1.1010 1.1046 1.0870 1.1042 1.1037 1.1033 1.0913 1.1148 0.0008 0.0018 0.0039 0.0065 0.0115 0.0169 0.0335 0.0316 0.0347 0.0520 0.0396 0.1022 0.1499 0.1332 0.2423 0.3356 0.2786 0.1971 0.7083 0.4236 0.6899 0.9147 0.7548 0.8962 0.6943 1.1618 1.1617 2.6518 1.4880 2.9530 0.8394 1.2457 0.9505 1.1872 2.7331 0.7856 2.1541 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