Gaussian 09 GINC-KIMIK2076 CBGUSER 000029397 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 92.0523 0 1 AuxInfo=1/0/N:4,3,6,7,5,2,1/CRV:3.3,4.3,5.3,6.1/rA:15OO1CCC3C3C3HHHHHHHH/rB:;s1;s3;s1;s5;s2s6;s3;s3;s4;s4;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5665.inp" -scrdir="/scratch/" chk=000029397.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 3 4 4 4 5 5 6 6 7 3 5 7 4 8 9 10 11 12 6 13 7 14 15 1.4181 1.3693 1.225 1.5139 1.0973 1.0971 1.0936 1.0951 1.095 1.335 1.0832 1.4744 1.0828 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 8 3 3 3 10 10 11 1 1 6 5 5 7 2 2 6 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 5 4 8 9 8 9 9 10 11 12 11 12 12 6 13 13 7 14 14 6 15 15 111.1804 109.0025 110.4248 110.1907 108.7972 109.3714 109.0291 110.9567 110.6282 110.6432 108.7976 108.807 106.8926 124.5023 113.2619 122.2297 118.6839 122.4388 118.8763 121.9381 121.7126 116.3492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 1 1 1 8 8 8 9 9 9 1 1 13 13 5 5 14 14 1 1 1 1 1 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 3 3 3 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 4 8 9 6 13 10 11 12 10 11 12 10 11 12 7 14 7 14 2 15 2 15 179.397 -61.1377 59.3693 -150.0031 30.8737 179.9943 -59.1509 59.1176 59.5233 -179.6219 -61.3534 -59.4733 61.3814 179.65 -179.9613 0.4167 -0.9136 179.4645 -179.9954 0.0751 -0.3598 179.7108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68 100 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1625 LenP2D= 6023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.24D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00581 0.00769 0.01126 0.02070 0.02886 0.04132 0.04901 0.05563 0.05755 0.05805 0.07364 0.10828 0.13580 0.15212 0.15841 0.15999 0.16016 0.16115 0.16712 0.21207 0.21402 0.22261 0.22514 0.24271 0.28372 0.31474 0.33138 0.33824 0.33978 0.34237 0.34409 0.34732 0.35611 0.35968 0.38828 0.52709 0.57116 0.83913 RFO step: Lambda=-1.27527459D-08. 1 2 0.00024267 0.00000005 0.00000003 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.81973 2.60258 2.39144 2.88033 2.09375 2.09344 2.08801 2.08422 2.08413 2.58849 2.08569 2.76436 2.06848 2.12274 2.03009 1.86889 1.89577 1.89458 1.94819 1.94846 1.90623 1.91886 1.93235 1.93232 1.89334 1.89369 1.89229 2.13099 2.04008 2.11211 2.09012 2.11686 2.07620 2.18010 2.10189 2.00120 -3.11820 -1.01186 1.05898 -3.13543 0.00715 -3.13986 -1.04809 1.05114 1.07063 -3.12078 -1.02155 -1.06846 1.02331 3.12254 -3.13969 0.00155 0.00087 -3.14107 3.14132 -0.00043 0.00007 3.14150 0.00006 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 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 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00028 0.00002 -0.00008 -0.00006 -0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00002 0.00003 0.00007 0.00001 0.00001 -0.00011 -0.00004 -0.00010 -0.00011 0.00003 0.00005 0.00015 0.00000 0.00006 0.00004 -0.00001 -0.00002 -0.00007 0.00007 -0.00001 -0.00006 0.00002 0.00003 -0.00006 0.00000 0.00007 -0.00007 -0.00031 -0.00035 -0.00029 -0.00005 -0.00008 -0.00008 -0.00006 -0.00008 0.00004 0.00007 0.00004 -0.00021 -0.00018 -0.00021 -0.00019 -0.00011 -0.00015 -0.00008 0.00005 0.00014 -0.00002 0.00007 0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00002 -0.00004 -0.00001 0.00004 0.00004 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00005 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00001 0.00018 0.00022 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00010 0.00008 0.00006 0.00004 0.00001 -0.00005 0.00004 -0.00003 0.00032 0.00003 -0.00008 -0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00007 0.00001 0.00003 -0.00014 -0.00005 -0.00013 -0.00011 0.00007 0.00008 0.00013 0.00001 0.00004 0.00003 -0.00001 -0.00002 -0.00004 0.00005 0.00000 -0.00006 -0.00002 0.00009 -0.00007 0.00001 0.00005 -0.00007 -0.00029 -0.00031 -0.00030 0.00013 0.00014 -0.00010 -0.00008 -0.00009 0.00006 0.00007 0.00007 -0.00022 -0.00021 -0.00021 -0.00009 -0.00004 -0.00009 -0.00004 0.00006 0.00009 0.00001 0.00004 2.82005 2.60261 2.39135 2.88029 2.09373 2.09342 2.08802 2.08423 2.08414 2.58847 2.08570 2.76444 2.06848 2.12277 2.02995 1.86884 1.89563 1.89447 1.94826 1.94855 1.90636 1.91887 1.93239 1.93235 1.89333 1.89366 1.89225 2.13105 2.04008 2.11206 2.09010 2.11695 2.07613 2.18012 2.10194 2.00113 -3.11849 -1.01217 1.05868 -3.13530 0.00729 -3.13996 -1.04817 1.05105 1.07069 -3.12071 -1.02149 -1.06868 1.02311 3.12233 -3.13978 0.00152 0.00077 -3.14112 3.14139 -0.00034 0.00008 3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.000548 0.000243 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.059626e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 3 4 4 4 5 5 6 6 7 3 5 7 4 8 9 10 11 12 6 13 7 14 15 1.4921 1.3772 1.2655 1.5242 1.108 1.1078 1.1049 1.1029 1.1029 1.3698 1.1037 1.4628 1.0946 1.1233 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 4 4 8 3 3 3 10 10 11 1 1 6 5 5 7 2 2 6 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 5 4 8 9 8 9 9 10 11 12 11 12 12 6 13 13 7 14 14 6 15 15 116.3154 107.0798 108.6194 108.5514 111.6229 111.6385 109.219 109.9426 110.7154 110.7141 108.4805 108.5002 108.4204 122.097 116.8878 121.0152 119.755 121.2873 118.9577 124.9106 120.4293 114.6601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 3 3 1 1 1 8 8 8 9 9 9 1 1 13 13 5 5 14 1 1 1 1 1 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 3 3 3 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 4 8 9 6 13 10 11 12 10 11 12 10 11 12 7 14 7 14 2 15 2 -178.6596 -57.9753 60.6753 -179.6471 0.4099 -179.9009 -60.0512 60.2258 61.3426 -178.8077 -58.5307 -61.2182 58.6315 178.9085 -179.891 0.0891 0.0496 -179.9702 179.9847 -0.0247 0.0041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 92.0523 AuxInfo=1/0/N:4,3,6,7,5,2,1/CRV:3.3,4.3,5.3,6.1/rA:15OO1CCC3C3C3HHHHHHHH/rB:;s1;s3;s1;s5;s2s6;s3;s3;s4;s4;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.747535 0.000000 1.418091 5.778978 0.000000 2.387636 7.071318 1.513865 0.000000 1.369275 3.538696 2.299790 3.622356 0.000000 2.393312 2.363322 3.526571 4.736111 1.334980 0.000000 3.715890 1.225028 4.656013 6.010585 2.417704 1.474351 0.000000 2.073893 6.031514 1.097274 2.136888 2.586597 3.919214 4.834851 0.000000 2.070894 5.720074 1.097115 2.144119 2.569368 3.643592 4.634389 1.786809 0.000000 3.343812 7.909419 2.161510 1.093633 4.447295 5.626159 6.808163 2.479336 2.487658 0.000000 2.648606 7.136912 2.158492 1.095082 3.925955 4.823466 6.187182 3.055410 2.495834 1.779619 0.000000 2.648532 7.378123 2.158610 1.094989 3.931998 5.026071 6.329640 2.487272 3.060569 1.779649 1.759282 0.000000 2.054241 3.869301 2.411119 3.879927 1.083241 2.120859 2.647394 2.258581 2.608169 4.512283 4.412672 4.213019 0.000000 2.699944 2.646876 3.979557 4.943065 2.122567 1.082777 2.210877 4.567837 4.124896 5.917840 4.811637 5.185851 3.093039 0.000000 3.979835 2.034019 4.662954 6.122116 2.611004 2.198467 1.102823 4.614975 4.606288 6.799986 6.464242 6.463227 2.365248 3.151730 0.000000 18.4865882 0.8595232 0.8385901 -9.90972 -9.90015 -1.01666 -0.96296 -0.74840 -0.70091 -0.59782 -0.56439 -0.52707 -0.48261 -0.46154 -0.44627 -0.39134 -0.37347 -0.36266 -0.35563 -0.35202 -0.34184 -0.31521 -0.29247 -0.22560 -0.19833 -0.08413 0.01064 0.05699 0.07904 0.09126 0.11321 0.12309 0.13508 0.15827 0.16424 0.17271 0.18003 0.19827 0.22105 0.23339 0.25458 0.26223 0.28063 0.28475 0.29043 0.32049 0.33852 0.35699 0.36411 0.38143 0.38837 0.42492 0.47651 0.48077 0.51990 0.56009 0.60622 0.71237 0.72138 0.77310 0.78122 0.80819 0.82446 0.85043 0.87610 0.90388 0.96371 1.01951 1.05448 1.07113 1.07931 1.15425 1.22595 1.27785 1.29511 1.64095 1.74518 22.32246 22.48191 22.49489 22.61266 22.67956 41.49500 41.54891 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 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 -18.81455 -18.75059 -9.97977 -9.97829 -9.96743 -9.90972 -9.90015 -1.01666 -0.96296 -0.74840 -0.70091 -0.59782 -0.56439 -0.52707 -0.48261 -0.46154 -0.44627 -0.39134 -0.37347 -0.36266 -0.35563 -0.35202 -0.34184 -0.31521 -0.29247 -0.22560 -0.19833 -0.08413 0.01064 0.05699 0.07904 0.09126 0.11321 0.12309 0.13508 0.15827 0.16424 0.17271 0.18003 0.19827 0.22105 0.23339 0.25458 0.26223 0.28063 0.28475 0.29043 0.32049 0.33852 0.35699 0.36411 0.38143 0.38837 0.42492 0.47651 0.48077 0.51990 0.56009 0.60622 0.71237 0.72138 0.77310 0.78122 0.80819 0.82446 0.85043 0.87610 0.90388 0.96371 1.01951 1.05448 1.07113 1.07931 1.15425 1.22595 1.27785 1.29511 1.64095 1.74518 22.32246 22.48191 22.49489 22.61266 22.67956 41.49500 41.54891 0.58054 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13228 0.85940 0.94736 0.88197 0.99455 1.18069 1.28317 0.13428 0.34979 0.44091 1.13250 0.85919 0.97789 0.84252 1.14134 1.27932 0.96421 0.25333 0.39540 0.34480 1.17433 0.81422 0.74951 0.58345 0.81568 0.84582 0.96274 0.02992 0.11010 0.16921 1.17418 0.81434 0.72748 0.67295 0.87824 0.91854 0.94178 0.13403 0.18820 0.23195 1.17449 0.81411 0.78456 0.39191 0.84235 0.92217 0.79074 -0.02720 0.12569 0.22589 1.17434 0.81412 0.75599 0.49335 0.90698 0.93517 0.80564 0.02196 0.14307 0.21713 1.17459 0.81407 0.80040 0.43160 0.87741 0.93524 0.70359 0.07244 0.13293 0.17252 0.52065 0.27454 0.52013 0.26159 0.51171 0.27367 0.51172 0.25192 0.51167 0.25492 0.52246 0.26718 0.51070 0.20423 0.51967 0.32445 5.0841 2.3983 -0.2277 5.6260 -53.4962 -39.7955 -42.2658 0.2178 2.3455 -1.2170 -8.3104 5.3903 2.9201 0.2178 2.3455 -1.2170 71.2394 -3.5342 -0.2462 -9.0644 9.0301 -4.9186 -5.6577 -0.9064 -0.2441 0.2533 -1748.7021 -101.7783 -63.1777 -8.6576 20.8779 2.0511 -0.3227 -6.7129 3.4357 -263.7552 -259.7342 -26.7153 2.4296 -0.7235 -0.6389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:4,3,6,7,5,2,1/CRV:3.3,4.3,5.3,6.1/rA:15OO1CCC3C3C3HHHHHHHH/rB:;s1;s3;s1;s5;s2s6;s3;s3;s4;s4;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.818273 0.000000 1.492136 6.067363 0.000000 2.426031 7.244016 1.524207 0.000000 1.377224 3.630189 2.438284 3.707739 0.000000 2.403704 2.420798 3.727358 4.828863 1.369770 0.000000 3.732630 1.265494 4.880750 6.137775 2.450522 1.462839 0.000000 2.123618 6.206903 1.107967 2.189841 2.699217 4.007114 4.991255 0.000000 2.122619 6.222970 1.107802 2.189912 2.717478 4.017243 5.011568 1.806348 0.000000 3.398327 8.177647 2.166315 1.104928 4.571014 5.786863 7.021510 2.539043 2.538386 0.000000 2.676594 7.353408 2.174611 1.102923 3.988749 4.958734 6.321084 3.105538 2.532637 1.791616 0.000000 2.678004 7.340588 2.174555 1.102872 3.976863 4.951288 6.305657 2.531809 3.105483 1.791795 1.789270 0.000000 2.118905 3.949177 2.562310 4.043490 1.103699 2.156941 2.684098 2.538023 2.577326 4.704807 4.470756 4.448466 0.000000 2.680019 2.718218 4.155337 4.973780 2.152140 1.094592 2.211001 4.569822 4.567462 6.022297 4.954404 4.957533 3.134326 0.000000 3.993719 2.074425 4.860417 6.266173 2.616746 2.184704 1.123308 4.820464 4.851939 7.024880 6.560634 6.537868 2.361138 3.158128 0.000000 19.0944795 0.8161812 0.7907221 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1623 LenP2D= 5973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.50D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -345.123113447600 -345.071420268395 0.051693179204 -345.235558374366 -0.164138105971 -345.263342156110 -0.027783781744 -345.287719409485 -0.024377253375 -345.289200426094 -0.001481016609 -345.289372787868 -0.000172361774 -345.289396990159 -0.000024202291 -345.289399892652 -0.000002902493 -345.289409951379 -0.000010058727 -345.289409978185 -0.000000026806 -345.289409980343 -0.000000002158 -345.289409996695 -0.000000016352 -345.289410000546 -0.000000003851 -345.289410000683 -0.000000000137 -345.289410000686 -0.000000000003 -345.289410000691 -0.000000000005 -345.289410001 17 3.441952826825e+02 -1.361196286775e+03 3.947448678316e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 402653184 MDV= 395611974 LenX= 395611974 LenY= 395604137 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00022247e+00 9.43564259e-01 -8.95938536e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.017933041 -0.024785360 -0.001888592 -0.053755397 -0.016891956 0.011211395 0.035385020 0.015107738 0.005819698 0.001268901 -0.007236827 -0.000919799 0.015137111 0.004133742 -0.006045605 -0.022586482 -0.000338310 0.000222061 0.042715101 -0.002474808 -0.006658282 -0.002097158 0.008383677 -0.005439034 -0.002733017 0.004554495 0.005820886 0.004487527 0.004448392 0.001479838 0.000323851 -0.003185829 0.005147652 0.001923328 -0.001311499 -0.005825273 -0.004264826 0.014989267 -0.002395776 -0.001307973 -0.007060851 0.002679731 0.003437055 0.011668131 -0.003208900 0.053755397 0.014319765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -345.301077919918 -345.301092477122 -0.000014557204 -345.301092411075 0.000000066047 -345.301092576949 -0.000000165874 -345.301092594085 -0.000000017137 -345.301092596733 -0.000000002647 -345.301092597084 -0.000000000352 -345.301092597114 -0.000000000030 -345.301092597120 -0.000000000006 -345.301092597 9 3.436684840664e+02 -1.349121692469e+03 3.890926366752e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 402653184 MDV= 395611974 LenX= 395611974 LenY= 395604137 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= 3741 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 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 -18.821869 -18.743880 -9.988321 -9.980421 -9.974348 -9.911164 -9.910953 -0.997886 -0.932037 -0.743238 -0.700279 -0.599464 -0.563216 -0.518427 -0.479067 -0.452305 -0.442939 -0.378793 -0.368807 -0.364278 -0.359000 -0.342651 -0.337467 -0.311741 -0.307648 -0.218146 -0.191544 -0.086632 0.011787 0.026006 0.069676 0.077573 0.104169 0.122237 0.129994 0.146576 0.154696 0.167372 0.169891 0.191359 0.217856 0.232682 0.245167 0.255910 0.278293 0.287493 0.291322 0.298321 0.338196 0.355028 0.363202 0.378923 0.387385 0.415755 0.457112 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5.253681 57.402547 57.405378 57.395333 57.382542 57.394440 105.847318 105.843303 3.436684840664D+02 PT464.500S Wed May 3 06:30:58 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.204405 -0.190510 -0.254983 -0.681687 -0.044684 -0.267748 -0.114781 0.204816 0.218277 0.214621 0.236362 0.233412 0.210361 0.285072 0.155875 0.00000 -9.91116 -9.91095 -0.99789 -0.93204 -0.74324 -0.70028 -0.59946 -0.56322 -0.51843 -0.47907 -0.45230 -0.44294 -0.37879 -0.36881 -0.36428 -0.35900 -0.34265 -0.33747 -0.31174 -0.30765 -0.21815 -0.19154 -0.08663 0.01179 0.02601 0.06968 0.07757 0.10417 0.12224 0.12999 0.14658 0.15470 0.16737 0.16989 0.19136 0.21786 0.23268 0.24517 0.25591 0.27829 0.28749 0.29132 0.29832 0.33820 0.35503 0.36320 0.37892 0.38738 0.41575 0.45711 0.46093 0.50174 0.52870 0.58795 0.71203 0.73360 0.77045 0.77152 0.80628 0.82580 0.84405 0.86860 0.90894 0.97201 1.00458 1.03653 1.06058 1.06529 1.15230 1.21196 1.24010 1.30609 1.64056 1.73501 22.30533 22.46770 22.48937 22.59661 22.66585 41.48330 41.55196 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 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 -18.82187 -18.74388 -9.98832 -9.98042 -9.97435 -9.91116 -9.91095 -0.99789 -0.93204 -0.74324 -0.70028 -0.59946 -0.56322 -0.51843 -0.47907 -0.45230 -0.44294 -0.37879 -0.36881 -0.36428 -0.35900 -0.34265 -0.33747 -0.31174 -0.30765 -0.21815 -0.19154 -0.08663 0.01179 0.02601 0.06968 0.07757 0.10417 0.12224 0.12999 0.14658 0.15470 0.16737 0.16989 0.19136 0.21786 0.23268 0.24517 0.25591 0.27829 0.28749 0.29132 0.29832 0.33820 0.35503 0.36320 0.37892 0.38738 0.41575 0.45711 0.46093 0.50174 0.52870 0.58795 0.71203 0.73360 0.77045 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-1.08247 0.51744 -0.31869 -0.22781 -0.04748 -1.78909 0.05685 0.00652 -0.00975 1.29059 -2.09999 0.82819 1.22649 -1.25715 1.05172 -0.10351 0.00563 -0.02847 0.01221 0.07639 -0.04421 -0.12294 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13237 0.85934 0.95144 0.89460 0.97277 1.17308 1.27477 0.14390 0.36557 0.45613 1.13257 0.85914 0.97968 0.86175 1.11391 1.28922 0.95110 0.27003 0.40632 0.36142 1.17446 0.81421 0.75137 0.61125 0.75848 0.84311 0.96989 0.02695 0.11437 0.18103 1.17421 0.81437 0.72695 0.68258 0.87636 0.90524 0.94134 0.13800 0.17312 0.23349 1.17455 0.81420 0.78564 0.41061 0.82537 0.93344 0.76326 -0.02998 0.12082 0.23813 1.17436 0.81417 0.75440 0.49567 0.89311 0.93916 0.80076 0.01804 0.13081 0.23412 1.17464 0.81412 0.79650 0.43708 0.87233 0.93671 0.68066 0.06797 0.12644 0.19316 0.51450 0.26797 0.51448 0.26648 0.50667 0.28002 0.50770 0.25444 0.50772 0.25475 0.51172 0.27669 0.50602 0.21991 0.51178 0.34903 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.223964 -0.225136 -0.245117 -0.665662 -0.036029 -0.254599 -0.099619 0.217536 0.219044 0.213310 0.237862 0.237522 0.211589 0.274068 0.139195 0.00000 2.46375372e+00 1.07645286e+00 3.81774713e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2622 2.7361 0.0970 6.8346 -54.1761 -39.2632 -42.7122 -0.6183 -0.4421 -0.2611 -8.7923 6.1206 2.6717 -0.6183 -0.4421 -0.2611 93.5692 -2.6701 -0.3572 -6.0001 13.4085 3.5594 -3.5725 -1.1180 -0.2600 0.8352 -1859.3046 -108.5177 -57.7466 -38.2236 -42.2995 -12.4580 0.8873 -31.5998 1.0291 -281.1900 -272.8003 -27.4115 -0.6670 -10.6598 -5.1945 0 -345.3010926 6.311E-9 2.189E-5 -6.5368495,4.5505273,1.9863222,-0.4596851,-0.3286832,-0.1941447 C01 [X(C5H8O2)] 2.4637537 1.0764529 0.0381775 @ -0.000034383 -0.000050064 -0.000003177 0.000045287 0.000023780 -0.000000184 0.000063228 0.000056097 0.000003938 -0.000011716 0.000000737 -0.000003596 -0.000016752 0.000002362 0.000001408 0.000036737 0.000000769 -0.000001253 -0.000070763 -0.000020142 0.000005839 -0.000006298 -0.000002454 0.000004413 -0.000005473 -0.000011795 0.000005606 0.000000957 -0.000002046 -0.000001392 0.000002472 -0.000009017 -0.000007161 0.000001292 0.000000288 -0.000007645 -0.000001678 0.000004006 0.000005218 -0.000009597 -0.000000729 -0.000009101 0.000006687 0.000008206 0.000007085 92.0523 AuxInfo=1/0/N:4,3,6,7,5,2,1/CRV:3.3,4.3,5.3,6.1/rA:15OO1CCC3C3C3HHHHHHHH/rB:;s1;s3;s1;s5;s2s6;s3;s3;s4;s4;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000029397 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:4,3,6,7,5,2,1/CRV:3.3,4.3,5.3,6.1/rA:15OO1CCC3C3C3HHHHHHHH/rB:;s1;s3;s1;s5;s2s6;s3;s3;s4;s4;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13538.inp" -scrdir="/scratch/" chk=000029397-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 (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| 0.000065 0.000027 0.054245 0.019025 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.192692e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 271.0595044904 86 200 86 27 27 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:4,3,6,7,5,2,1/CRV:3.3,4.3,5.3,6.1/rA:15OO1CCC3C3C3HHHHHHHH/rB:;s1;s3;s1;s5;s2s6;s3;s3;s4;s4;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.818273 0.000000 1.492135 6.067362 0.000000 2.426031 7.244016 1.524207 0.000000 1.377223 3.630189 2.438284 3.707739 0.000000 2.403704 2.420797 3.727358 4.828864 1.369771 0.000000 3.732630 1.265493 4.880751 6.137775 2.450523 1.462839 0.000000 2.123617 6.206903 1.107966 2.189841 2.699217 4.007114 4.991255 0.000000 2.122620 6.222970 1.107803 2.189912 2.717479 4.017243 5.011569 1.806348 0.000000 3.398326 8.177646 2.166314 1.104927 4.571013 5.786862 7.021510 2.539042 2.538386 0.000000 2.676594 7.353408 2.174611 1.102923 3.988749 4.958734 6.321084 3.105538 2.532636 1.791615 0.000000 2.678004 7.340587 2.174555 1.102872 3.976862 4.951288 6.305657 2.531808 3.105482 1.791795 1.789270 0.000000 2.118905 3.949176 2.562310 4.043491 1.103700 2.156941 2.684098 2.538023 2.577327 4.704807 4.470757 4.448466 0.000000 2.680019 2.718218 4.155337 4.973780 2.152139 1.094591 2.211002 4.569821 4.567462 6.022297 4.954404 4.957532 3.134326 0.000000 3.993719 2.074425 4.860417 6.266173 2.616746 2.184704 1.123308 4.820464 4.851939 7.024879 6.560634 6.537867 2.361138 3.158128 0.000000 C5H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:4,3,6,7,5,2,1/CRV:3.3,4.3,5.3,6.1/rA:15OO1CCC3C3C3HHHHHHHH/rB:;s1;s3;s1;s5;s2s6;s3;s3;s4;s4;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;; 19.0944835 0.8161813 0.7907222 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= 1711 NPrTT= 8686 LenC2= 1623 LenP2D= 5973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.50D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -345.131556352639 -345.173548461306 -0.041992108666 -345.216240520092 -0.042692058787 -344.954720785811 0.261519734281 -345.284582499586 -0.329861713775 -345.300623672371 -0.016041172785 -345.301041795944 -0.000418123573 -345.301046962055 -0.000005166111 -345.301049337452 -0.000002375396 -345.301101338682 -0.000052001230 -345.301101052338 0.000000286343 -345.301101402452 -0.000000350114 -345.301101395647 0.000000006805 -345.301101407957 -0.000000012310 -345.301101408423 -0.000000000465 -345.301101408425 -0.000000000002 -345.301101408427 -0.000000000002 -345.301101408 17 3.436684436080e+02 -1.349121644564e+03 3.890925950569e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948587. IVT= 41944 IEndB= 41944 NGot= 402653184 MDV= 395611830 LenX= 395611830 LenY= 395603993 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= 3741 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7931015. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.32D-15 2.08D-09 XBig12= 3.53D+02 1.75D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.32D-15 2.08D-09 XBig12= 2.13D+02 3.85D+00. 45 vectors produced by pass 2 Test12= 3.32D-15 2.08D-09 XBig12= 4.97D-01 1.04D-01. 45 vectors produced by pass 3 Test12= 3.32D-15 2.08D-09 XBig12= 2.24D-04 2.49D-03. 23 vectors produced by pass 4 Test12= 3.32D-15 2.08D-09 XBig12= 1.79D-08 2.42D-05. 2 vectors produced by pass 5 Test12= 3.32D-15 2.08D-09 XBig12= 1.02D-12 1.83D-07. 1 vectors produced by pass 6 Test12= 3.32D-15 2.08D-09 XBig12= 9.70D-17 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.57D-15 Solved reduced A of dimension 206 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.106 -5.793 52.269 0.111 0.125 35.912 243.255 -26.686 87.507 0.286 0.293 52.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT180.300S Wed May 3 06:31:57 2017 -18.82187 -18.74388 -9.98832 -9.98042 -9.97435 -9.91117 -9.91095 -0.99789 -0.93204 -0.74324 -0.70028 -0.59946 -0.56322 -0.51843 -0.47907 -0.45231 -0.44294 -0.37879 -0.36881 -0.36428 -0.35900 -0.34265 -0.33747 -0.31174 -0.30765 -0.21815 -0.19154 -0.08663 0.01178 0.02601 0.06967 0.07757 0.10417 0.12223 0.12999 0.14657 0.15470 0.16737 0.16989 0.19136 0.21785 0.23265 0.24517 0.25591 0.27829 0.28747 0.29131 0.29832 0.33818 0.35502 0.36319 0.37891 0.38739 0.41575 0.45711 0.46094 0.50174 0.52870 0.58797 0.71203 0.73360 0.77045 0.77152 0.80628 0.82579 0.84405 0.86860 0.90893 0.97201 1.00457 1.03653 1.06058 1.06529 1.15228 1.21196 1.24010 1.30607 1.64055 1.73500 22.30533 22.46769 22.48937 22.59661 22.66585 41.48330 41.55196 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.223964 -0.225133 -0.245164 -0.665667 -0.035991 -0.254593 -0.099627 0.217537 0.219063 0.213314 0.237867 0.237527 0.211563 0.274073 0.139196 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O C C C C C -0.223964 -0.225133 0.191435 0.023041 0.175572 0.019480 0.039569 0.00000 -2.48332764e+00 1.03123323e+00 2.13020673e-03 1.18106322e+02 -5.79343382e+00 5.22692951e+01 1.10799990e-01 1.25104838e-01 3.59115166e+01 -0.0009 -0.0008 -0.0004 2.4168 4.3560 24.9539 54.9477 82.5976 110.2503 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 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 53.0553 82.5725 110.2495 172.5363 240.6227 267.5794 336.9326 356.2896 482.8331 577.1359 811.3797 837.6898 842.1097 945.7754 978.8115 1023.6583 1108.5458 1131.3873 1144.2228 1179.1258 1237.6305 1262.1127 1306.2923 1361.6227 1393.4084 1404.2779 1460.6130 1473.3913 1485.8594 1600.6191 1647.7954 2835.0963 2975.2690 3002.3418 3039.1805 3060.2420 3099.6571 3112.9266 3167.3561 2.6675 2.6439 4.4509 3.9853 1.2163 3.4920 2.5757 5.5898 3.6399 3.9921 1.0961 3.1667 1.6701 1.3332 1.3708 2.4790 2.4030 1.4312 2.4171 5.3888 1.7702 1.1438 1.2210 1.2822 1.2662 1.2669 1.0388 1.0695 1.0673 6.9540 4.7853 1.0834 1.0558 1.0366 1.1085 1.0907 1.0988 1.1018 1.0930 0.0044 0.0106 0.0319 0.0699 0.0415 0.1473 0.1723 0.4181 0.5000 0.7834 0.4252 1.3092 0.6978 0.7026 0.7738 1.5305 1.7399 1.0793 1.8645 4.4143 1.5975 1.0735 1.2276 1.4006 1.4485 1.4719 1.3057 1.3679 1.3884 10.4969 7.6554 5.1305 5.5065 5.5053 6.0324 6.0184 6.2201 6.2906 6.4604 1.0441 1.2863 2.0348 5.4081 1.1640 6.7586 0.1118 9.2760 12.8375 2.2585 5.4008 28.4217 3.3259 41.9826 35.9630 57.1223 77.0247 6.3208 231.4052 235.4967 5.6155 0.0289 9.8701 73.9260 18.4102 30.0875 12.6590 13.8852 9.6300 97.4721 465.3253 127.9544 49.3254 17.2504 29.8760 23.9056 27.8558 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