Gaussian 09 GINC-KIMIK2034 JGONZALEZ IC EM64L-G09RevD.01 1-Jun-2016 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (5D, 7F) 6-311G(d,p) RwB97XD 6-311G(d,p) FOpt #p opt=(noeigentest) iop(1/8=10) freq=noraman wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone) 128.03979999999999 0 1 AuxInfo=1/0/N:2,7,3,12,13,14,1,10;16/E:(5,6);/CRV:4.3,5.1,6.1;1.3/rA:17OCCHHHCHHOHC3O1O1HO3H/rB:s1;s1s2;s2;s2;s3;s3;s7;s7;s7;;s10;s12;s12;;s11s15;s16;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31193.inp" -scrdir="/scratch/" chk=Before.chk nprocshared=4 mem=6GB #p opt=(noeigentest) iop(1/8=10) freq=noraman wb97xd/6-311G** nosymm s 1/8=10,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=32201,71=1,72=93,74=-58/1,2,3 4//1 5/5=2,38=5,53=93/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/8=10,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=93,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=93/2 7/30=1/1,2,3,16 1/8=10,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 IC 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 12 12 1 1 1 12 1 1 16 1 12 16 16 1 16 1 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 0 0 0 1 1 1 0 1 1 0 1 0 0 0 1 0 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 (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 1 1 1 2 2 2 3 3 7 7 7 10 10 11 12 12 15 16 2 3 15 3 4 5 6 7 8 9 10 11 12 16 13 14 16 17 1.4543 1.4565 1.5052 1.4555 1.0817 1.0862 1.0858 1.5111 1.0925 1.0918 1.4129 1.4427 1.51 1.0954 1.2111 1.2234 1.0375 1.0164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 1 1 3 3 4 1 1 2 2 6 3 3 3 8 8 9 7 7 11 10 10 10 13 1 11 11 15 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 10 10 10 11 12 12 12 15 16 16 16 15 15 4 5 4 5 5 6 7 6 7 7 8 9 10 9 10 10 11 12 12 16 13 14 14 16 15 17 17 111.8694 122.1669 113.7164 114.2808 120.1382 119.7434 115.8208 111.6727 118.3987 117.2732 124.089 113.7979 109.4901 108.0509 112.8899 109.0012 107.8287 109.5241 119.6191 118.9029 106.1132 157.3216 115.2405 107.5395 137.2189 157.5483 93.9107 107.415 110.8729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 15 2 3 4 4 5 5 1 1 1 2 2 2 6 6 6 3 3 8 8 9 9 7 12 7 7 11 11 10 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 10 10 10 10 10 10 11 11 15 15 2 2 3 3 15 15 3 3 3 3 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 12 12 12 12 16 16 16 16 4 5 6 7 16 16 6 7 6 7 8 9 10 8 9 10 8 9 10 11 12 11 12 11 12 16 16 13 14 13 14 15 17 11 17 -132.1612 3.9 151.8036 16.6931 -67.2682 0.1553 -1.2202 152.557 -156.9749 -3.1977 84.2922 -157.1137 -35.8385 155.5022 -85.9036 35.3715 -49.9171 68.6771 -170.0478 45.4472 -87.2836 -75.632 151.6372 165.8834 33.1527 -61.6063 76.3768 -20.9914 158.6931 -159.3337 20.3507 36.2403 -77.071 -6.2922 104.0195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1.00e-01 1.00e-07 1.00e-06 92 102 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 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. NBasis= 210 RedAO= T EigKep= 1.49D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00207 0.00284 0.00569 0.00735 0.00919 0.01183 0.01429 0.02005 0.02376 0.03124 0.04331 0.04693 0.05159 0.05968 0.07338 0.07898 0.09263 0.10039 0.10673 0.12216 0.12548 0.13579 0.14940 0.15543 0.16851 0.18605 0.20158 0.20403 0.25210 0.27658 0.30043 0.31427 0.34576 0.34719 0.35333 0.35354 0.35819 0.37237 0.40519 0.42536 0.46787 0.58342 0.98125 1.19457 RFO step: Lambda=-9.84714057D-09. 1 2 0.00036490 0.00000008 0.00000034 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.71513 2.71830 3.46941 2.75640 2.05143 2.05119 2.05604 2.85487 2.07671 2.06563 2.65725 1.83852 5.04205 3.45422 2.18641 2.18628 1.83832 1.81570 1.98095 2.04903 2.00187 1.99397 2.09298 2.07997 2.02734 1.96961 2.05092 2.06126 2.14989 1.98815 1.88795 1.87376 2.00764 1.87219 1.94406 1.87245 1.89600 2.02615 2.09839 2.88198 1.60069 1.61174 3.07075 2.74873 1.49871 1.91215 1.82974 -2.42721 -0.02434 2.56155 0.19359 -0.89109 0.30000 -0.02559 2.66084 -2.72494 -0.03851 1.20675 -3.06121 -0.97891 2.42634 -1.84162 0.24069 -1.15333 0.86190 2.94421 1.17994 -1.24909 -0.97622 2.87793 -3.02021 0.83394 -0.74478 1.64964 -0.52173 2.62087 -2.86382 0.27878 0.11109 -1.70908 -0.08314 1.82193 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00008 0.00051 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 0.00001 0.00001 -0.00062 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00029 0.00005 -0.00002 0.00000 -0.00006 0.00003 0.00005 0.00012 -0.00008 0.00004 -0.00002 -0.00004 -0.00005 0.00007 -0.00002 -0.00001 -0.00002 0.00003 -0.00008 -0.00004 0.00031 -0.00005 -0.00004 0.00005 -0.00001 -0.00004 -0.00005 -0.00012 -0.00002 -0.00015 -0.00009 -0.00034 -0.00033 -0.00058 -0.00045 0.00015 0.00008 0.00011 0.00004 0.00006 0.00005 0.00013 0.00005 0.00005 0.00013 0.00000 0.00000 0.00008 0.00040 0.00004 0.00050 0.00014 0.00051 0.00015 -0.00075 -0.00055 0.00025 0.00031 0.00004 0.00010 0.00025 0.00029 0.00068 0.00054 -0.00004 0.00003 0.00019 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00013 -0.00019 0.00000 0.00000 -0.00001 0.00002 0.00009 -0.00006 -0.00004 -0.00002 0.00004 0.00001 -0.00002 -0.00008 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00002 0.00003 0.00003 -0.00003 0.00020 -0.00008 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00012 0.00000 -0.00003 -0.00013 -0.00015 -0.00010 -0.00026 -0.00023 -0.00004 0.00007 -0.00013 -0.00002 0.00006 0.00006 0.00007 0.00005 0.00005 0.00006 0.00015 0.00015 0.00016 0.00020 -0.00011 0.00024 -0.00008 0.00020 -0.00012 -0.00046 -0.00025 -0.00009 -0.00013 -0.00035 -0.00040 0.00021 0.00022 0.00031 0.00019 0.00000 -0.00005 0.00069 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00075 -0.00020 0.00000 0.00000 -0.00003 0.00002 0.00038 -0.00001 -0.00005 -0.00002 -0.00002 0.00004 0.00003 0.00004 -0.00006 0.00004 0.00001 -0.00003 -0.00006 0.00007 -0.00007 -0.00001 0.00000 0.00007 -0.00005 -0.00007 0.00052 -0.00013 -0.00003 0.00002 0.00001 -0.00003 -0.00006 -0.00024 -0.00002 -0.00018 -0.00023 -0.00050 -0.00043 -0.00084 -0.00068 0.00011 0.00015 -0.00002 0.00002 0.00012 0.00012 0.00021 0.00010 0.00010 0.00019 0.00015 0.00015 0.00025 0.00061 -0.00007 0.00074 0.00006 0.00070 0.00002 -0.00121 -0.00080 0.00016 0.00018 -0.00032 -0.00030 0.00046 0.00051 0.00099 0.00073 2.71513 2.71825 3.47010 2.75641 2.05143 2.05120 2.05604 2.85487 2.07671 2.06563 2.65726 1.83854 5.04130 3.45402 2.18641 2.18628 1.83829 1.81572 1.98133 2.04902 2.00181 1.99395 2.09296 2.08001 2.02737 1.96965 2.05086 2.06130 2.14990 1.98812 1.88789 1.87383 2.00757 1.87218 1.94407 1.87252 1.89595 2.02608 2.09891 2.88185 1.60066 1.61176 3.07077 2.74870 1.49865 1.91191 1.82972 -2.42739 -0.02457 2.56106 0.19316 -0.89192 0.29932 -0.02548 2.66099 -2.72496 -0.03849 1.20686 -3.06110 -0.97870 2.42644 -1.84152 0.24088 -1.15317 0.86205 2.94445 1.18055 -1.24916 -0.97548 2.87799 -3.01951 0.83397 -0.74599 1.64885 -0.52156 2.62106 -2.86414 0.27848 0.11155 -1.70857 -0.08215 1.82266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.001383 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.022984e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 2 3 3 7 7 7 10 10 11 12 12 15 16 2 3 15 3 4 5 6 7 8 9 10 11 12 16 13 14 16 17 1.4368 1.4385 1.8359 1.4586 1.0856 1.0854 1.088 1.5107 1.0989 1.0931 1.4062 0.9729 2.6681 1.8279 1.157 1.1569 0.9728 0.9608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 3 1 1 3 3 4 1 1 2 2 6 3 3 3 8 8 9 7 7 11 10 10 10 13 1 11 11 15 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 10 10 10 11 12 12 12 15 16 16 16 15 15 4 5 4 5 5 6 7 6 7 7 8 9 10 9 10 10 11 12 12 16 13 14 14 16 15 17 17 113.5003 117.4009 114.6985 114.246 119.9188 119.1733 116.1583 112.8503 117.509 118.1017 123.1797 113.9126 108.1715 107.3586 115.0295 107.2685 111.3866 107.2834 108.6327 116.0898 120.2291 165.1251 91.7128 92.3456 175.9411 157.4907 85.8697 109.5582 104.8365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 15 2 3 4 4 5 5 1 1 1 2 2 2 6 6 6 3 3 8 8 9 9 7 12 7 7 11 11 10 10 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 10 10 10 10 10 10 11 11 15 2 2 3 3 15 15 3 3 3 3 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 12 12 12 12 16 16 16 4 5 6 7 16 16 6 7 6 7 8 9 10 8 9 10 8 9 10 11 12 11 12 11 12 16 16 13 14 13 14 15 17 11 -139.0688 -1.3948 146.7662 11.0918 -51.0555 17.1887 -1.4663 152.4548 -156.1278 -2.2067 69.1416 -175.3946 -56.0872 139.0191 -105.5171 13.7903 -66.0807 49.3832 168.6906 67.6056 -71.5677 -55.9332 164.8935 -173.0452 47.7815 -42.6726 94.5177 -29.8927 150.1651 -164.0849 15.9729 6.3647 -97.9231 -4.7635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0100752335 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.03979999999999 AuxInfo=1/0/N:2,7,3,12,13,14,1,10;16/E:(5,6);/CRV:4.3,5.1,6.1;1.3/rA:17OCCHHHCHHOHC3O1O1HO3H/rB:s1;s1s2;s2;s2;s3;s3;s7;s7;s7;;s10;s12;s12;;s11s15;s16;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.454252 0.000000 1.456530 1.455524 0.000000 2.133123 1.081665 2.206697 0.000000 2.143316 1.086208 2.206155 1.836664 0.000000 2.113904 2.178520 1.085812 2.496429 3.115468 0.000000 2.549215 2.620588 1.511105 3.551932 2.858678 2.187824 0.000000 3.006004 3.466487 2.139738 4.339064 3.841032 2.466455 1.092459 0.000000 3.410601 3.074912 2.120812 3.870984 3.225034 2.558793 1.091781 1.778237 0.000000 2.865842 2.976983 2.437313 4.047717 2.737685 3.387115 1.412868 2.033425 2.054076 0.000000 2.557805 3.124115 2.902595 4.166540 2.861012 3.890794 2.468277 2.839130 3.367332 1.442696 0.000000 3.753159 3.323402 3.311574 4.298374 2.633695 4.302763 2.517679 3.374183 2.610870 1.510028 2.360251 0.000000 4.307289 3.557462 3.517878 4.379438 2.946335 4.345731 2.745958 3.674122 2.339802 2.303574 3.442643 1.211058 0.000000 4.161104 3.881474 4.116338 4.836811 3.025124 5.178579 3.484344 4.241565 3.777414 2.211386 2.333311 1.223364 2.266734 0.000000 1.505209 2.451783 2.592591 3.285047 2.496254 3.460863 3.000963 3.394900 3.979187 2.586269 1.559274 3.420827 4.334334 3.410019 0.000000 2.495677 3.255690 3.345784 4.166800 3.015264 4.290749 3.335720 3.681923 4.286727 2.489537 1.095448 3.200900 4.295059 2.899018 1.037454 0.000000 3.047099 3.449263 3.885283 4.294020 2.920243 4.897557 3.916857 4.448122 4.732684 2.909590 1.702782 3.129951 4.237433 2.518812 1.691361 1.016370 0.000000 2.1550849 1.3658525 1.0726404 -10.40687 -10.35863 -10.34892 -10.33961 -1.21889 -1.19280 -1.18224 -1.10267 -1.07226 -0.85162 -0.79234 -0.71981 -0.69774 -0.66540 -0.62693 -0.62345 -0.58934 -0.55691 -0.54834 -0.52636 -0.51117 -0.50567 -0.49458 -0.48881 -0.45272 -0.42022 -0.40307 -0.37995 -0.35861 -0.34428 -0.33124 0.10418 0.14160 0.15280 0.15612 0.16354 0.17419 0.18745 0.20038 0.21375 0.22756 0.25619 0.28217 0.29796 0.30896 0.34793 0.36924 0.38992 0.39533 0.43097 0.44492 0.44849 0.48446 0.50128 0.50870 0.52506 0.54230 0.55517 0.57201 0.58653 0.61071 0.62574 0.63812 0.65252 0.66478 0.68537 0.70372 0.72865 0.76410 0.80818 0.81000 0.83037 0.85951 0.87556 0.89481 0.91338 0.92576 0.95495 0.99786 1.00609 1.03954 1.08003 1.09966 1.12611 1.13602 1.14018 1.22594 1.27056 1.28849 1.29294 1.32804 1.35314 1.37133 1.39174 1.44499 1.48405 1.50339 1.50567 1.54345 1.55574 1.57991 1.59003 1.62996 1.63635 1.65748 1.66484 1.69440 1.70472 1.71233 1.72117 1.78131 1.78167 1.79686 1.81241 1.83314 1.86523 1.86909 1.90062 1.94389 1.98967 2.03182 2.07492 2.09052 2.12741 2.14679 2.16038 2.21527 2.25375 2.29359 2.31648 2.38245 2.41444 2.50475 2.51074 2.55063 2.58744 2.62771 2.65745 2.67843 2.71793 2.73932 2.77066 2.78395 2.81543 2.83084 2.86396 2.88805 2.93620 2.95525 2.96113 2.98140 3.00422 3.04943 3.08686 3.11908 3.17596 3.19188 3.23313 3.25746 3.31486 3.33073 3.36170 3.36504 3.39873 3.40696 3.52692 3.55300 3.59267 3.59937 3.70394 3.74558 3.79149 3.82019 3.86239 3.92043 3.94708 3.97750 4.06047 4.09112 4.20895 4.54039 4.96710 5.04307 5.05306 5.06063 5.12251 5.13543 5.18669 5.28579 5.45090 5.50727 5.52307 5.69557 5.70871 5.84588 5.92742 23.88657 23.95393 24.01655 24.03803 49.89789 49.99777 50.01995 50.10905 50.16890 8.2012 0.2526 -2.4211 8.5548 -38.4024 -38.5294 -77.8330 79.3463 41.8285 -21.8929 13.1859 13.0589 -26.2448 79.3463 41.8285 -21.8929 -183.2784 -1170.2492 -891.7805 717.7311 -378.9154 -146.6655 141.2662 -734.2083 -396.9133 405.0390 -1234.5708 -23013.6440 -7840.8636 -1774.9638 -670.1973 6015.7468 -7451.0085 188.8965 -8380.8935 -3970.0697 -809.7774 -7944.1778 -1428.5149 3709.3367 1384.1971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.03979999999999 AuxInfo=1/0/N:7,2,3,10,1;12,13,14;16/E:;(2,3);/CRV:;1.2,2.1,3.1;/rA:17OCCHHHCHHOHC2O1O1HOH/rB:s1;s1s2;s2;s2;s3;s3;s7;s7;s7;s10;;s12;s12;;s15;s16;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.436783 0.000000 1.438464 1.458622 0.000000 2.132195 1.085572 2.210339 0.000000 2.126831 1.085445 2.202112 1.842714 0.000000 2.113870 2.192354 1.088009 2.512759 3.119941 0.000000 2.521699 2.611853 1.510730 3.547504 2.832569 2.190566 0.000000 2.847618 3.396576 2.127322 4.309525 3.722742 2.549888 1.098945 0.000000 3.409704 3.194389 2.112465 3.967254 3.418706 2.432153 1.093085 1.765132 0.000000 3.018352 2.919795 2.461122 3.967901 2.593753 3.403443 1.406157 2.076528 2.021243 0.000000 2.775126 2.993238 2.704376 4.076539 2.620908 3.721159 1.948848 2.307588 2.831667 0.972904 0.000000 4.641823 3.669071 3.987699 4.322215 2.892720 4.803409 3.520821 4.517292 3.450396 2.668137 3.267919 0.000000 4.820097 3.789953 3.859025 4.337699 3.296694 4.462280 3.380792 4.399449 2.968290 2.939752 3.755813 1.156998 0.000000 4.810823 3.951483 4.484785 4.641310 2.969765 5.430100 4.071685 4.984605 4.258417 2.951291 3.232407 1.156932 2.312479 0.000000 1.835930 2.745665 2.805458 3.632324 2.705320 3.703742 3.008837 3.098955 4.085600 2.793211 2.007830 4.736113 5.253483 4.540192 0.000000 2.759860 3.492526 3.521067 4.441260 3.210034 4.478997 3.353316 3.384640 4.404192 2.779438 1.827894 4.730188 5.377952 4.379196 0.972797 0.000000 3.190253 3.670637 4.043048 4.532902 3.175515 5.049770 4.001687 4.210660 5.004064 3.239072 2.332438 4.682595 5.484108 4.126849 1.532384 0.960827 0.000000 1.8973362 0.9515262 0.8192143 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= 219 219 219 219 219 MxSgAt= 17 MxSgA2= 17. 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0100880868 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0102911876 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0101114363 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0101155068 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0101526316 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0101631711 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0102651780 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0103094531 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0102306842 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0100096906 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0099065677 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0098389633 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0095816750 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0092051741 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0091043628 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0091603506 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0091630493 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0093116155 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0093292348 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0093775190 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0094172389 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0094541224 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0094607769 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0094595108 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0094621116 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0094692641 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0094806493 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0094902951 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0095001695 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0095017301 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0094993731 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0094921629 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0094839395 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0094809276 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0094788526 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 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. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 219 219 219 219 219 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -533.139183830879 -533.157189782040 -0.018005951161 -533.255585126755 -0.098395344715 -533.306888637314 -0.051303510559 -533.308373743432 -0.001485106118 -533.308425669214 -0.000051925782 -533.308432382867 -0.000006713653 -533.308432870221 -0.000000487354 -533.308432989779 -0.000000119558 -533.308432995840 -0.000000006062 -533.308432996923 -0.000000001083 -533.308432997064 -0.000000000141 -533.308432997084 -0.000000000020 -533.308432997 13 5.316427850549e+02 -2.272613021668e+03 6.986992198712e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=496501041. IVT= 165095 IEndB= 165095 NGot= 805306368 MDV= 314275094 LenX= 314275094 LenY= 314226692 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.22658637e+00 9.93974240e-02 -9.52523010e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 1 1 1 6 1 1 8 1 6 8 8 1 8 1 0.003357275 -0.000990185 0.003540430 -0.001599366 0.000032069 -0.002238747 0.001305727 -0.000525403 0.000199704 0.001083824 -0.000183010 0.001034595 0.000294557 0.000270488 -0.000180125 -0.000304210 -0.000427193 -0.000076787 0.002593169 0.001330118 -0.001606083 -0.000121758 0.000234819 -0.000014434 -0.000574972 -0.000249541 0.000027414 0.004176753 0.000313579 -0.007403110 0.000748022 0.012876004 0.004957670 -0.002430380 0.006708283 -0.002407859 0.000968580 -0.003146792 0.001299718 -0.002609245 0.002615598 0.002055268 -0.008312842 0.004923465 -0.001806924 -0.012829999 0.009785239 0.017430173 0.014254866 -0.033567538 -0.014810903 0.033567538 0.007152647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -533.354753069602 -533.354754493407 -0.000001423805 -533.354754560865 -0.000000067458 -533.354754570382 -0.000000009518 -533.354754571727 -0.000000001344 -533.354754571808 -0.000000000082 -533.354754571830 -0.000000000022 -533.354754572 7 5.318339707580e+02 -2.191362286070e+03 6.578841989485e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=497060989. IVT= 165095 IEndB= 165095 NGot= 805306368 MDV= 314275094 LenX= 314275094 LenY= 314226692 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT10704.800S Wed Jun 1 16:10:20 2016 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C H H H C H H O H C O O H O H -0.402531 -0.095659 -0.060495 0.188434 0.180057 0.191621 -0.000062 0.164366 0.164035 -0.498376 0.358164 0.448004 -0.456477 -0.498606 0.351939 -0.391564 0.357152 0.00000 -10.45936 -10.33804 -10.33186 -10.32551 -1.25361 -1.21153 -1.18672 -1.11938 -1.10568 -0.82845 -0.76496 -0.69195 -0.64287 -0.62964 -0.60527 -0.60117 -0.59874 -0.59653 -0.59010 -0.55470 -0.52269 -0.48723 -0.47812 -0.46269 -0.44377 -0.44274 -0.43203 -0.40467 -0.39304 -0.37436 -0.34750 0.12293 0.12932 0.13469 0.14408 0.15540 0.17212 0.17682 0.19199 0.21014 0.21400 0.23003 0.24952 0.27398 0.30220 0.32676 0.37370 0.39191 0.42173 0.44594 0.46813 0.47886 0.49242 0.50103 0.51556 0.52288 0.53858 0.55250 0.56617 0.57573 0.58880 0.62030 0.63881 0.65587 0.67186 0.68651 0.72107 0.72718 0.75298 0.75808 0.80941 0.84417 0.85347 0.88019 0.88924 0.90770 0.93914 0.96759 1.00224 1.01296 1.04863 1.06007 1.07621 1.10252 1.12311 1.13954 1.16794 1.23769 1.25708 1.29151 1.30846 1.32492 1.33884 1.36569 1.38846 1.40745 1.44062 1.46706 1.48865 1.49499 1.50229 1.52468 1.54123 1.58302 1.58897 1.61454 1.63162 1.67777 1.68402 1.70389 1.73023 1.73454 1.74389 1.76691 1.80526 1.81606 1.85988 1.88828 1.92579 2.00778 2.05679 2.08788 2.10490 2.12871 2.21142 2.24024 2.25803 2.31179 2.34620 2.37577 2.41087 2.48320 2.50465 2.55401 2.57121 2.59231 2.61619 2.63515 2.65314 2.68024 2.71223 2.73925 2.77563 2.80701 2.84165 2.84706 2.85104 2.87054 2.88617 2.91828 2.95517 2.96357 3.02767 3.13456 3.17466 3.18371 3.19084 3.20000 3.24907 3.25065 3.27446 3.27671 3.32412 3.34759 3.37584 3.40261 3.47676 3.66852 3.70759 3.73287 3.74573 3.75221 3.76027 3.81145 3.85502 3.92894 3.95105 3.99289 4.06833 4.17543 4.56115 4.95974 4.97874 4.99635 5.05227 5.06976 5.10349 5.11148 5.39113 5.42881 5.52697 5.60579 5.62524 5.75049 5.75807 5.84820 23.89420 23.96469 24.03333 24.52791 49.98310 49.99275 50.00873 50.07939 50.19785 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C H H H C H H O H C O O H O H -0.375026 -0.088393 -0.086956 0.160720 0.141268 0.165506 -0.005474 0.132402 0.139621 -0.449511 0.251037 0.553447 -0.282198 -0.285467 0.282747 -0.538970 0.285250 0.00000 7.87977780e-01 1.50712710e-01 8.78752704e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0028 0.3831 2.2336 3.0244 -48.9616 -38.7433 -37.1012 17.4906 15.4496 24.3225 -7.3596 2.8587 4.5009 17.4906 15.4496 24.3225 -229.2299 -1214.2436 -618.7039 96.2381 -483.5716 -196.8506 16.4989 -333.6249 40.9430 143.8497 -1513.5554 -24145.1917 -6462.6288 -2229.4938 -811.2752 -263.3431 -3528.0407 -353.8164 -5703.5026 -5035.7787 -1119.3223 -4175.2275 -1927.4322 1126.8436 152.4200 0 -533.3547546 6.627E-9 1.529E-5 -5.4716795,2.1253763,3.3463031,13.0038179,11.4863813,18.0832028 C01 [X(C4H8O5)] 0.7879778 0.1507127 0.8787527 @ 0.000016932 0.000004217 0.000022094 0.000008975 0.000003852 -0.000000417 -0.000024672 -0.000003928 0.000010044 -0.000009977 0.000022757 0.000001293 -0.000007858 0.000012209 -0.000007955 0.000008484 0.000017204 0.000016323 0.000003432 -0.000004872 0.000024475 0.000015750 -0.000007042 0.000016641 0.000008460 -0.000001453 0.000015375 0.000008783 0.000010948 0.000009745 -0.000001554 -0.000005484 -0.000036194 -0.000013518 0.000002690 0.000012424 -0.000002568 0.000010604 -0.000008204 0.000005865 -0.000015800 -0.000033410 -0.000017762 0.000009112 -0.000020389 0.000007611 -0.000050140 -0.000008188 -0.000006383 -0.000004873 -0.000013657 128.03979999999999 AuxInfo=1/0/N:7,2,3,10,1;12,13,14;16/E:;(2,3);/CRV:;1.2,2.1,3.1;/rA:17OCCHHHCHHOHC2O1O1HOH/rB:s1;s1s2;s2;s2;s3;s3;s7;s7;s7;s10;;s12;s12;;s15;s16;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 JGONZALEZ IC EM64L-G09RevD.01 RwB97XD 6-311G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RwB97XD/6-311G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.03979999999999 AuxInfo=1/0/N:7,2,3,10,1;12,13,14;16/E:;(2,3);/CRV:;1.2,2.1,3.1;/rA:17OCCHHHCHHOHC2O1O1HOH/rB:s1;s1s2;s2;s2;s3;s3;s7;s7;s7;s10;;s12;s12;;s15;s16;/rC:;;;;;;;;;;;;;;;;; IC Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 12 12 1 1 1 12 1 1 16 1 12 16 16 1 16 1 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 0 0 0 1 1 1 0 1 1 0 1 0 0 0 1 0 1 -5.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "Before.chk" Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 2 3 3 7 7 7 10 10 11 12 12 15 16 2 3 15 3 4 5 6 7 8 9 10 11 12 16 13 14 16 17 1.4368 1.4385 1.8359 1.4586 1.0856 1.0854 1.088 1.5107 1.0989 1.0931 1.4062 0.9729 2.6681 1.8279 1.157 1.1569 0.9728 0.9608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 3 1 1 3 3 4 1 1 2 2 6 3 3 3 8 8 9 7 7 11 10 10 10 13 1 11 11 15 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 10 10 10 11 12 12 12 15 16 16 16 15 15 4 5 4 5 5 6 7 6 7 7 8 9 10 9 10 10 11 12 12 16 13 14 14 16 15 17 17 113.5003 117.4009 114.6985 114.246 119.9188 119.1733 116.1583 112.8503 117.509 118.1017 123.1797 113.9126 108.1715 107.3586 115.0295 107.2685 111.3866 107.2834 108.6327 116.0898 120.2291 165.1251 91.7128 92.3456 175.9411 157.4907 85.8697 109.5582 104.8365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 15 15 15 15 2 3 4 4 5 5 1 1 1 2 2 2 6 6 6 3 3 8 8 9 9 7 12 7 7 11 11 10 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 10 10 10 10 10 10 11 11 15 15 2 2 3 3 15 15 3 3 3 3 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 12 12 12 12 16 16 16 16 4 5 6 7 16 16 6 7 6 7 8 9 10 8 9 10 8 9 10 11 12 11 12 11 12 16 16 13 14 13 14 15 17 11 17 -139.0688 -1.3948 146.7662 11.0918 -51.0555 17.1887 -1.4663 152.4548 -156.1278 -2.2067 69.1416 -175.3946 -56.0872 139.0191 -105.5171 13.7903 -66.0807 49.3832 168.6906 67.6056 -71.5677 -55.9332 164.8935 -173.0452 47.7815 -42.6726 94.5177 -29.8927 150.1651 -164.0849 15.9729 6.3647 -97.9231 -4.7635 104.3889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Red2BG is reusing G-inverse. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00027 0.00058 0.00183 0.00282 0.00372 0.00532 0.00654 0.00705 0.00993 0.01165 0.01558 0.01876 0.02376 0.02702 0.03976 0.04342 0.04429 0.04535 0.05498 0.06198 0.07036 0.07411 0.07980 0.09167 0.11315 0.12061 0.12329 0.14523 0.17232 0.17671 0.22117 0.23326 0.27777 0.31511 0.33076 0.33524 0.35125 0.35651 0.36061 0.36211 0.47030 0.49193 0.54387 0.98928 1.18575 Angle between quadratic step and forces= 71.37 degrees. 1 2 3 0.00170190 0.00000156 0.00000000 0.00000143 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.71513 2.71830 3.46941 2.75640 2.05143 2.05119 2.05604 2.85487 2.07671 2.06563 2.65725 1.83852 5.04205 3.45422 2.18641 2.18628 1.83832 1.81570 1.98095 2.04903 2.00187 1.99397 2.09298 2.07997 2.02734 1.96961 2.05092 2.06126 2.14989 1.98815 1.88795 1.87376 2.00764 1.87219 1.94406 1.87245 1.89600 2.02615 2.09839 2.88198 1.60069 1.61174 3.07075 2.74873 1.49871 1.91215 1.82974 -2.42721 -0.02434 2.56155 0.19359 -0.89109 0.30000 -0.02559 2.66084 -2.72494 -0.03851 1.20675 -3.06121 -0.97891 2.42634 -1.84162 0.24069 -1.15333 0.86190 2.94421 1.17994 -1.24909 -0.97622 2.87793 -3.02021 0.83394 -0.74478 1.64964 -0.52173 2.62087 -2.86382 0.27878 0.11109 -1.70908 -0.08314 1.82193 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 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 -0.00005 0.00001 0.00172 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00005 -0.00052 -0.00090 0.00000 -0.00002 -0.00007 0.00003 0.00107 -0.00028 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00005 0.00003 0.00004 -0.00002 0.00004 -0.00011 -0.00002 0.00002 0.00010 -0.00006 -0.00122 0.00260 -0.00061 0.00001 -0.00012 0.00011 -0.00036 0.00042 0.00027 0.00004 -0.00080 -0.00079 -0.00138 -0.00140 -0.00338 -0.00303 -0.00005 0.00001 -0.00002 0.00004 0.00038 0.00037 0.00045 0.00035 0.00034 0.00043 0.00039 0.00038 0.00047 0.00167 -0.00098 0.00176 -0.00088 0.00172 -0.00092 -0.00038 0.00050 0.00005 0.00006 -0.00152 -0.00151 -0.00218 -0.00237 0.00437 0.00476 -0.00005 0.00001 0.00172 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00005 -0.00052 -0.00090 0.00000 -0.00002 -0.00007 0.00003 0.00106 -0.00029 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00005 0.00003 0.00004 -0.00002 0.00004 -0.00011 -0.00002 0.00002 0.00010 -0.00007 -0.00122 0.00260 -0.00061 0.00001 -0.00012 0.00011 -0.00036 0.00042 0.00027 0.00004 -0.00080 -0.00080 -0.00138 -0.00140 -0.00338 -0.00303 -0.00005 0.00001 -0.00002 0.00004 0.00038 0.00037 0.00045 0.00035 0.00034 0.00043 0.00039 0.00038 0.00047 0.00167 -0.00098 0.00176 -0.00088 0.00172 -0.00092 -0.00038 0.00051 0.00005 0.00006 -0.00152 -0.00151 -0.00218 -0.00237 0.00437 0.00476 2.71508 2.71831 3.47113 2.75641 2.05145 2.05121 2.05604 2.85484 2.07670 2.06564 2.65724 1.83857 5.04153 3.45332 2.18641 2.18626 1.83825 1.81573 1.98202 2.04875 2.00187 1.99398 2.09298 2.07997 2.02734 1.96957 2.05092 2.06121 2.14992 1.98819 1.88793 1.87380 2.00753 1.87217 1.94408 1.87255 1.89593 2.02493 2.10099 2.88137 1.60070 1.61162 3.07086 2.74837 1.49912 1.91242 1.82978 -2.42801 -0.02514 2.56017 0.19219 -0.89447 0.29697 -0.02564 2.66085 -2.72497 -0.03847 1.20713 -3.06085 -0.97845 2.42669 -1.84128 0.24111 -1.15293 0.86228 2.94467 1.18161 -1.25007 -0.97446 2.87706 -3.01849 0.83302 -0.74515 1.65015 -0.52168 2.62093 -2.86534 0.27727 0.10890 -1.71146 -0.07877 1.82669 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.008671 0.001702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.095484e-07 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0094788526 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 0.000000 1.436783 0.000000 1.438464 1.458622 0.000000 2.132195 1.085572 2.210339 0.000000 2.126831 1.085445 2.202112 1.842714 0.000000 2.113870 2.192354 1.088009 2.512759 3.119941 0.000000 2.521699 2.611853 1.510730 3.547504 2.832569 2.190566 0.000000 2.847618 3.396576 2.127322 4.309525 3.722742 2.549888 1.098945 0.000000 3.409704 3.194389 2.112465 3.967254 3.418706 2.432153 1.093085 1.765132 0.000000 3.018352 2.919795 2.461122 3.967901 2.593753 3.403443 1.406157 2.076528 2.021243 0.000000 2.775126 2.993238 2.704376 4.076539 2.620908 3.721159 1.948848 2.307588 2.831667 0.972904 0.000000 4.641823 3.669071 3.987699 4.322215 2.892720 4.803409 3.520821 4.517292 3.450396 2.668137 3.267919 0.000000 4.820097 3.789953 3.859025 4.337699 3.296694 4.462280 3.380792 4.399449 2.968290 2.939752 3.755813 1.156998 0.000000 4.810823 3.951483 4.484785 4.641310 2.969765 5.430100 4.071685 4.984605 4.258417 2.951291 3.232407 1.156932 2.312479 0.000000 1.835930 2.745665 2.805458 3.632324 2.705320 3.703742 3.008837 3.098955 4.085600 2.793211 2.007830 4.736113 5.253483 4.540192 0.000000 2.759860 3.492526 3.521067 4.441260 3.210034 4.478997 3.353316 3.384640 4.404192 2.779438 1.827894 4.730188 5.377952 4.379196 0.972797 0.000000 3.190253 3.670637 4.043048 4.532902 3.175515 5.049770 4.001687 4.210660 5.004064 3.239072 2.332438 4.682595 5.484108 4.126849 1.532384 0.960827 0.000000 1.8973362 0.9515262 0.8192143 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. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 219 219 219 219 219 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -533.354754571823 -533.354754572 1 5.318339723236e+02 -2.191362286131e+03 6.578841974436e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=497060989. IVT= 165095 IEndB= 165095 NGot= 805306368 MDV= 314275094 LenX= 314275094 LenY= 314226692 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 18.2460, EpsInf= 1.9011) 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= 805305984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=498212579. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.16D-14 1.85D-09 XBig12= 2.65D+01 1.83D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.16D-14 1.85D-09 XBig12= 5.91D+00 7.75D-01. 51 vectors produced by pass 2 Test12= 1.16D-14 1.85D-09 XBig12= 1.42D-01 6.15D-02. 51 vectors produced by pass 3 Test12= 1.16D-14 1.85D-09 XBig12= 1.48D-03 5.96D-03. 51 vectors produced by pass 4 Test12= 1.16D-14 1.85D-09 XBig12= 1.13D-05 4.15D-04. 51 vectors produced by pass 5 Test12= 1.16D-14 1.85D-09 XBig12= 6.59D-08 2.92D-05. 43 vectors produced by pass 6 Test12= 1.16D-14 1.85D-09 XBig12= 3.45D-10 1.96D-06. 8 vectors produced by pass 7 Test12= 1.16D-14 1.85D-09 XBig12= 1.88D-12 1.59D-07. 3 vectors produced by pass 8 Test12= 1.16D-14 1.85D-09 XBig12= 8.59D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 360 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 61.509 -5.349 83.864 3.060 -3.698 66.833 55.548 -6.264 78.167 1.843 -9.082 60.416 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1820.800S Wed Jun 1 16:17:58 2016 -10.45936 -10.33804 -10.33186 -10.32551 -1.25361 -1.21153 -1.18672 -1.11938 -1.10568 -0.82845 -0.76496 -0.69195 -0.64287 -0.62964 -0.60527 -0.60117 -0.59874 -0.59653 -0.59010 -0.55470 -0.52269 -0.48723 -0.47812 -0.46269 -0.44377 -0.44274 -0.43203 -0.40467 -0.39304 -0.37436 -0.34750 0.12293 0.12932 0.13469 0.14408 0.15540 0.17212 0.17682 0.19199 0.21014 0.21400 0.23003 0.24952 0.27398 0.30220 0.32676 0.37370 0.39191 0.42173 0.44594 0.46813 0.47886 0.49242 0.50103 0.51556 0.52288 0.53858 0.55250 0.56617 0.57573 0.58880 0.62030 0.63881 0.65587 0.67186 0.68651 0.72107 0.72718 0.75298 0.75808 0.80941 0.84417 0.85347 0.88019 0.88924 0.90770 0.93914 0.96759 1.00224 1.01296 1.04863 1.06007 1.07621 1.10252 1.12311 1.13954 1.16794 1.23769 1.25708 1.29151 1.30846 1.32492 1.33884 1.36569 1.38846 1.40745 1.44062 1.46706 1.48865 1.49499 1.50229 1.52468 1.54123 1.58302 1.58897 1.61454 1.63162 1.67777 1.68402 1.70389 1.73023 1.73454 1.74389 1.76691 1.80526 1.81606 1.85988 1.88828 1.92579 2.00778 2.05679 2.08788 2.10490 2.12871 2.21142 2.24024 2.25803 2.31179 2.34620 2.37577 2.41087 2.48320 2.50465 2.55401 2.57121 2.59231 2.61619 2.63515 2.65314 2.68024 2.71223 2.73925 2.77563 2.80701 2.84165 2.84706 2.85104 2.87054 2.88617 2.91828 2.95517 2.96357 3.02767 3.13456 3.17466 3.18371 3.19084 3.20000 3.24907 3.25065 3.27446 3.27671 3.32412 3.34759 3.37584 3.40261 3.47676 3.66852 3.70759 3.73287 3.74573 3.75221 3.76027 3.81145 3.85502 3.92894 3.95105 3.99289 4.06833 4.17543 4.56115 4.95974 4.97874 4.99635 5.05227 5.06976 5.10349 5.11148 5.39113 5.42881 5.52697 5.60579 5.62524 5.75049 5.75807 5.84820 23.89420 23.96469 24.03333 24.52791 49.98310 49.99275 50.00873 50.07939 50.19785 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C H H H C H H O H C O O H O H -0.375027 -0.088394 -0.086955 0.160720 0.141268 0.165506 -0.005474 0.132402 0.139620 -0.449511 0.251037 0.553447 -0.282197 -0.285468 0.282748 -0.538970 0.285250 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 10 12 13 14 16 O C C C O C O O O -0.375027 0.213594 0.078550 0.266548 -0.198475 0.553447 -0.282197 -0.285468 0.029027 0.00000 7.87977999e-01 1.50709014e-01 8.78754945e-01 6.15091189e+01 -5.34940613e+00 8.38643115e+01 3.06013647e+00 -3.69810865e+00 6.68330312e+01 -24.8660 -18.4485 -0.0009 -0.0005 0.0004 18.2979 36.2381 45.8741 51.2716 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 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 34.6910 39.6657 50.7581 80.4514 102.6257 138.3112 153.1225 216.9321 246.5109 286.0362 313.8716 374.3061 400.5608 619.2275 638.9788 655.7402 678.4339 769.5069 817.1466 852.9528 951.4964 979.5912 1043.9604 1118.3985 1136.3308 1171.9396 1195.1270 1282.4554 1314.0580 1400.5799 1419.1323 1447.0429 1490.7000 1504.2225 1537.3414 1652.9111 2452.4904 3023.6620 3109.3767 3133.8581 3154.7137 3231.0385 3606.3872 3669.8638 3892.0297 6.6691 7.4178 9.4341 3.6199 7.2191 8.0571 4.8062 4.8833 3.4372 4.3216 1.1685 2.3449 1.1579 1.7779 9.7758 1.4550 11.9860 3.6649 1.1963 2.5145 3.6184 1.5634 1.6342 2.3690 1.4696 1.3960 1.3114 1.1600 1.3242 14.8816 1.4388 1.4701 1.0846 1.1506 1.6687 1.0732 12.8564 1.0685 1.0956 1.0522 1.0906 1.1210 1.0653 1.0625 1.0688 0.0047 0.0069 0.0143 0.0138 0.0448 0.0908 0.0664 0.1354 0.1231 0.2083 0.0678 0.1936 0.1095 0.4017 2.3517 0.3686 3.2504 1.2786 0.4706 1.0778 1.9301 0.8839 1.0494 1.7458 1.1181 1.1296 1.1036 1.1241 1.3472 17.1995 1.7072 1.8137 1.4201 1.5340 2.3236 1.7276 45.5601 5.7559 6.2409 6.0882 6.3952 6.8950 8.1636 8.4312 9.5391 1.4950 1.6247 0.3261 4.4734 5.0434 3.8004 20.0627 29.8857 8.9649 4.0830 190.8424 34.9775 96.3599 80.7544 92.5683 118.0928 61.6266 28.4821 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