Gaussian 09 GINC-KIMIK2024 JGONZALEZ IC EM64L-G09RevD.01 31-May-2016 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (5D, 7F) 6-311G(d,p) RwB97XD 6-311G(d,p) FOpt #p opt freq=noraman wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone) 136.0618 0 1 AuxInfo=1/0/N:7,1,2,10,3;18,14,13,21,12/rA:22CCOHHHCHHOHOCCHHHCHHOH/rB:s1;s1s2;s1;s1;s2;s2;s7;s7;s7;s10;;s12;s12s13;s13;s14;s14;s13;s18;s18;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1881.inp" -scrdir="/scratch/" chk=Ep-Ep.chk nprocshared=4 mem=6GB #p opt freq=noraman wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone) 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 1/14=-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 1/14=-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 18 19 20 21 22 12 12 16 1 1 1 12 1 1 16 1 16 12 12 1 1 1 12 1 1 16 1 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 1 1 1 0 1 1 0 1 0 0 0 1 1 1 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 2 7 7 7 10 11 12 12 13 13 13 14 14 18 18 18 21 2 3 4 5 3 6 7 8 9 10 11 12 13 14 14 15 18 16 17 19 20 21 22 1.4604 1.4604 1.1058 1.1058 1.4377 1.1058 1.54 1.07 1.07 1.43 0.96 1.37 1.4604 1.4377 1.4604 1.1058 1.54 1.1058 1.1058 1.07 1.07 1.43 0.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 3 4 1 1 3 3 6 2 2 2 8 8 9 7 11 11 12 12 14 14 15 12 12 13 13 16 13 13 13 19 19 20 18 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 10 12 12 13 13 13 13 13 14 14 14 14 14 18 18 18 18 18 18 21 4 5 4 5 5 6 7 6 7 7 8 9 10 9 10 10 11 13 14 15 18 15 18 18 16 17 16 17 17 19 20 21 20 21 21 22 121.1085 121.1085 114.4165 114.4165 114.0306 121.1085 121.1085 113.8091 113.8091 114.0306 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.5 149.7432 149.7432 114.4165 114.4165 121.1085 121.1085 114.0306 113.8091 113.8091 121.1085 121.1085 114.0306 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.5 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 10 10 11 11 12 12 8 8 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 4 4 5 5 1 1 1 3 3 3 6 6 6 2 8 9 7 7 11 11 11 11 15 15 18 18 12 12 12 14 14 14 15 15 15 13 19 20 1 1 1 1 2 2 2 2 2 2 2 2 2 7 7 7 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 2 2 2 2 7 7 7 7 7 7 7 7 7 10 10 10 12 12 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 21 21 21 6 7 6 7 8 9 10 8 9 10 8 9 10 11 11 11 13 14 15 18 16 17 16 17 16 17 19 20 21 19 20 21 19 20 21 22 22 22 -156.8753 0.0 0.0 156.8753 -92.5593 27.4407 147.4407 -161.3298 -41.3298 78.6702 65.8383 -174.1618 -54.1618 163.7147 43.7147 -76.2853 -90.4036 89.5964 67.1028 -67.1028 -66.4689 66.4689 0.0 -156.8753 156.8753 0.0 81.3684 -38.6316 -158.6316 148.5872 28.5872 -91.4128 -53.0153 -173.0153 66.9848 -170.2765 -50.2765 69.7235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 132 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 22 22 22 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= 252 RedAO= T EigKep= 1.76D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 76 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00162 0.00259 0.00334 0.00426 0.00854 0.01330 0.01781 0.02124 0.02371 0.02421 0.03445 0.03689 0.04039 0.04941 0.05445 0.05550 0.05658 0.06231 0.06993 0.09407 0.10429 0.10859 0.11489 0.11651 0.12008 0.12782 0.14084 0.14510 0.15186 0.15538 0.16190 0.16780 0.18773 0.21548 0.24071 0.24671 0.25666 0.28793 0.29897 0.31281 0.32238 0.32779 0.33104 0.33221 0.33297 0.33575 0.33667 0.34772 0.35790 0.36933 0.37353 0.37492 0.37607 0.38745 0.42566 0.44659 0.46633 0.55588 0.63628 RFO step: Lambda=-2.86178075D-09. 1 2 0.00046807 0.00000014 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.75873 2.69389 2.05610 2.05445 2.69618 2.05768 2.82942 2.08045 2.07742 2.66872 1.82905 3.50879 2.70342 2.71679 2.75713 2.05614 2.83823 2.05182 2.05276 2.07390 2.07511 2.67665 1.81272 2.08375 2.08559 2.01016 2.01749 2.01700 2.06684 2.11507 1.98928 2.04611 2.00462 1.88529 1.90082 1.90185 1.88301 1.94092 1.95048 1.86907 1.81920 1.99950 1.98918 2.01315 2.06285 2.12145 2.01545 2.00586 1.99400 2.08954 2.08085 2.02960 1.90221 1.90416 1.86892 1.89015 1.94453 1.95306 1.87846 2.93604 3.28283 -2.68957 -0.02964 -0.02656 2.63336 -1.50399 0.53677 2.66852 -2.70422 -0.66346 1.46829 1.17193 -3.07049 -0.93874 3.09113 1.01487 -1.09061 -1.36877 -0.27410 0.01175 -2.37955 0.31073 2.72199 -0.00425 -2.70343 2.69052 -0.00866 1.34646 -0.71422 -2.83114 2.54365 0.48297 -1.63395 -1.03344 -3.09412 1.07214 -2.96462 -0.88616 1.23282 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 -0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00006 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00005 0.00000 0.00004 -0.00006 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00012 -0.00011 -0.00003 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00017 -0.00002 -0.00006 0.00002 -0.00002 0.00007 0.00007 0.00007 0.00001 0.00002 0.00002 0.00004 0.00004 0.00004 0.00002 0.00003 0.00005 -0.00054 -0.00059 -0.00005 -0.00008 0.00008 0.00009 -0.00004 -0.00004 -0.00004 -0.00004 0.00019 0.00017 0.00019 0.00020 0.00018 0.00020 0.00019 0.00017 0.00019 0.00065 0.00067 0.00066 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00007 0.00003 0.00000 0.00003 -0.00002 -0.00003 0.00001 -0.00001 -0.00004 0.00004 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00027 0.00005 -0.00002 0.00007 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00005 -0.00003 0.00018 0.00018 0.00018 -0.00027 -0.00032 0.00008 0.00008 0.00005 0.00005 0.00000 -0.00001 -0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00005 -0.00006 -0.00007 -0.00001 0.00005 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00002 -0.00002 -0.00003 0.00004 0.00001 0.00004 0.00003 0.00006 -0.00009 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00018 -0.00004 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00005 0.00004 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00044 0.00003 -0.00008 0.00010 -0.00002 0.00009 0.00008 0.00010 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00020 0.00021 0.00023 -0.00081 -0.00091 0.00002 0.00000 0.00013 0.00014 -0.00005 -0.00005 -0.00009 -0.00009 0.00019 0.00016 0.00018 0.00021 0.00017 0.00019 0.00017 0.00013 0.00016 0.00060 0.00060 0.00059 2.75872 2.69394 2.05610 2.05444 2.69614 2.05769 2.82941 2.08045 2.07742 2.66873 1.82908 3.50880 2.70341 2.71681 2.75712 2.05615 2.83822 2.05181 2.05275 2.07389 2.07510 2.67669 1.81272 2.08371 2.08561 2.01015 2.01747 2.01704 2.06684 2.11512 1.98931 2.04617 2.00453 1.88528 1.90085 1.90183 1.88299 1.94093 1.95048 1.86906 1.81903 1.99946 1.98918 2.01317 2.06286 2.12141 2.01546 2.00587 1.99398 2.08950 2.08089 2.02960 1.90223 1.90418 1.86891 1.89017 1.94452 1.95303 1.87847 2.93601 3.28327 -2.68954 -0.02972 -0.02647 2.63334 -1.50390 0.53685 2.66862 -2.70420 -0.66345 1.46831 1.17194 -3.07049 -0.93873 3.09133 1.01509 -1.09038 -1.36958 -0.27501 0.01178 -2.37956 0.31085 2.72213 -0.00430 -2.70348 2.69043 -0.00874 1.34665 -0.71407 -2.83096 2.54386 0.48314 -1.63376 -1.03327 -3.09399 1.07230 -2.96403 -0.88556 1.23341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001675 0.000468 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.806268e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 2 7 7 7 10 11 12 12 13 13 13 14 14 18 18 18 21 2 3 4 5 3 6 7 8 9 10 11 12 13 14 14 15 18 16 17 19 20 21 22 1.4599 1.4255 1.088 1.0872 1.4268 1.0889 1.4973 1.1009 1.0993 1.4122 0.9679 1.8568 1.4306 1.4377 1.459 1.0881 1.5019 1.0858 1.0863 1.0975 1.0981 1.4164 0.9593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 3 4 1 1 3 3 6 2 2 2 8 8 9 7 11 11 12 12 14 14 15 12 12 13 13 16 13 13 13 19 19 20 18 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 10 12 12 13 13 13 13 13 14 14 14 14 14 18 18 18 18 18 18 21 4 5 4 5 5 6 7 6 7 7 8 9 10 9 10 10 11 13 14 15 18 15 18 18 16 17 16 17 17 19 20 21 20 21 21 22 119.3899 119.4954 115.1739 115.5939 115.5657 118.4209 121.1848 113.9775 117.2336 114.8562 108.019 108.9087 108.9678 107.8884 111.2067 111.7541 107.0896 104.2326 114.5628 113.9716 115.345 118.1926 121.55 115.4769 114.9271 114.2477 119.722 119.2239 116.2874 108.9885 109.1003 107.0813 108.2978 111.4134 111.9019 107.628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 10 11 12 8 -1 168.2226 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 4 4 5 5 1 1 1 3 3 3 6 6 6 2 8 9 7 7 11 11 11 11 15 15 18 18 12 12 12 14 14 14 15 15 15 13 19 1 1 1 1 2 2 2 2 2 2 2 2 2 7 7 7 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 2 2 2 2 7 7 7 7 7 7 7 7 7 10 10 10 12 12 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 21 21 6 7 6 7 8 9 10 8 9 10 8 9 10 11 11 11 13 14 15 18 16 17 16 17 16 17 19 20 21 19 20 21 19 20 21 22 22 -154.1007 -1.6984 -1.5219 150.8804 -86.1725 30.7546 152.8948 -154.9404 -38.0133 84.1269 67.1467 -175.9262 -53.7861 177.1088 58.148 -62.4872 -78.4247 -15.7049 0.6735 -136.3383 17.8033 155.9587 -0.2437 -154.8949 154.1553 -0.496 77.1464 -40.922 -162.2124 145.7404 27.6719 -93.6185 -59.2118 -177.2803 61.4293 -169.8604 -50.7732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0094590703 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 0 0 0 0 0 136.0618 AuxInfo=1/0/N:7,1,2,10,3;18,14,13,21,12/rA:22CCOHHHCHHOHOCCHHHCHHOH/rB:s1;s1s2;s1;s1;s2;s2;s7;s7;s7;s10;;s12;s12s13;s13;s14;s14;s13;s18;s18;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.460421 0.000000 1.460421 1.437685 0.000000 1.105762 2.241478 2.165783 0.000000 1.105762 2.241478 2.165783 1.855062 0.000000 2.241478 1.105762 2.138497 3.196405 2.603027 0.000000 2.613124 1.540000 2.495216 2.851720 3.595130 2.231863 0.000000 3.118130 2.148263 3.376050 3.278277 3.976896 2.590719 1.070000 0.000000 2.714980 2.148263 2.625020 2.560393 3.805958 3.094014 1.070000 1.747303 0.000000 3.728605 2.425826 3.097686 4.115620 4.649730 2.707231 1.430000 2.051796 2.051796 0.000000 4.511882 3.251784 4.000971 4.767236 5.464329 3.524471 1.970533 2.226406 2.417371 0.960000 0.000000 5.723670 4.523102 5.324517 5.846273 6.693922 4.783496 3.114197 3.035628 3.371554 2.330000 1.370000 0.000000 6.947628 5.730256 6.674442 7.062441 7.866357 5.862665 4.350611 3.998863 4.666389 3.666089 2.732430 1.460421 0.000000 6.895498 5.810535 6.507708 6.859690 7.916748 6.172822 4.327115 4.222967 4.324892 3.644557 2.710437 1.437685 1.460421 0.000000 6.977186 5.839168 6.933072 7.040305 7.844827 5.961949 4.483789 3.882075 4.823770 4.113149 3.250370 2.165783 1.105762 2.241478 0.000000 6.884395 5.978898 6.644545 6.673434 7.934662 6.496019 4.443080 4.284230 4.218527 4.078900 3.217382 2.138497 2.241478 1.105762 2.603027 0.000000 7.493619 6.389693 6.915709 7.490977 8.528890 6.739801 4.974133 5.052152 4.931019 4.078900 3.217382 2.138497 2.241478 1.105762 3.196405 1.855062 0.000000 7.855622 6.506589 7.432315 8.138770 8.700698 6.416257 5.310377 5.036164 5.796812 4.353443 3.528529 2.522657 1.540000 2.613124 2.231863 3.595130 2.851720 0.000000 7.654445 6.263218 7.291599 8.048911 8.401816 6.006573 5.236948 4.885475 5.894193 4.330257 3.642525 2.938569 2.148263 3.429745 2.513963 4.365854 3.792610 1.070000 0.000000 7.917339 6.547246 7.303267 8.240091 8.782862 6.466508 5.404059 5.340029 5.852111 4.243075 3.482938 2.634756 2.148263 2.719343 3.093278 3.810908 2.568633 1.070000 1.747303 0.000000 9.185223 7.868191 8.819548 9.405629 10.037744 7.792575 6.618985 6.257569 7.036397 5.737191 4.870405 3.713703 2.425826 3.338248 2.803359 4.151247 3.467198 1.430000 2.051796 2.051796 0.000000 9.779366 8.413303 9.365119 10.080259 10.585466 8.231390 7.259129 6.917002 7.756586 6.301156 5.496381 4.455678 3.262174 4.208761 3.630642 5.078028 4.232427 1.970533 2.260468 2.375673 0.960000 0.000000 4.4493377 0.3404313 0.3319927 -10.34429 -10.32924 -10.32753 -10.32650 -10.30581 -1.19267 -1.15598 -1.11763 -1.07769 -0.83824 -0.80856 -0.77380 -0.74302 -0.69802 -0.67435 -0.62637 -0.59808 -0.59167 -0.57990 -0.55564 -0.54057 -0.52083 -0.50697 -0.48502 -0.47222 -0.45344 -0.44566 -0.43372 -0.41605 -0.39187 -0.38030 -0.37454 -0.35794 -0.33940 -0.32469 0.11979 0.13604 0.14985 0.15732 0.16044 0.16422 0.17039 0.18199 0.19296 0.19980 0.20709 0.21078 0.21964 0.22684 0.22878 0.26652 0.28137 0.29954 0.31133 0.35636 0.37283 0.37448 0.40777 0.41633 0.43177 0.45233 0.47704 0.49111 0.50145 0.50624 0.51665 0.52445 0.53838 0.54979 0.55939 0.56648 0.58225 0.59865 0.61231 0.62026 0.63666 0.65344 0.65661 0.66557 0.67263 0.67926 0.68662 0.70249 0.71973 0.72744 0.73378 0.74217 0.76336 0.77306 0.84565 0.85309 0.88140 0.88635 0.91064 0.92917 0.94989 0.97694 0.99172 1.01492 1.03971 1.07600 1.12579 1.14112 1.16167 1.21728 1.23053 1.23985 1.27958 1.29824 1.32803 1.35642 1.36704 1.39307 1.42685 1.43246 1.44521 1.47347 1.49026 1.52168 1.53649 1.56191 1.56764 1.58017 1.59065 1.59461 1.60419 1.62206 1.63216 1.64307 1.65677 1.68174 1.68749 1.69704 1.72013 1.73905 1.74208 1.75113 1.77514 1.79615 1.81356 1.82654 1.85092 1.86636 1.88401 1.89715 1.91826 1.94437 1.95074 1.98739 1.99651 2.07523 2.08562 2.10915 2.12060 2.13223 2.14316 2.19251 2.21997 2.22932 2.25926 2.28026 2.30193 2.31968 2.32423 2.38273 2.39538 2.41695 2.46531 2.50416 2.52798 2.55284 2.57158 2.58885 2.60339 2.61832 2.64473 2.68934 2.69809 2.72768 2.74307 2.75447 2.76381 2.77969 2.79576 2.81795 2.82671 2.83818 2.84812 2.86359 2.88700 2.90343 2.98298 3.03605 3.13089 3.14427 3.18574 3.19581 3.22918 3.23786 3.27857 3.29437 3.30118 3.31415 3.33263 3.34645 3.37992 3.40434 3.43989 3.47370 3.71191 3.73387 3.75938 3.77247 3.85399 3.87324 3.91654 3.95889 3.98370 4.02049 4.07636 4.12176 4.16426 4.35801 4.52916 4.55574 4.98289 5.00765 5.03565 5.05605 5.32213 5.37215 5.49565 5.50245 5.55105 5.65666 5.75532 6.24733 23.87666 23.88883 23.94028 23.96149 24.01282 24.03333 49.97626 50.01558 50.03086 50.13135 3.1501 -4.4086 -2.3352 5.9002 -25.6311 -73.4789 -48.0614 -0.6826 -8.5259 -2.1614 23.4260 -24.4218 0.9958 -0.6826 -8.5259 -2.1614 -246.9736 -175.0612 288.9245 -173.2009 -27.2586 79.0613 -154.6283 -23.5243 111.7241 -22.3205 -3412.3919 -594.9816 -1912.4882 57.2245 1409.9446 -94.4403 124.5109 1547.2955 10.0062 -1041.8593 -1404.2026 -422.3009 -120.4149 515.7732 99.3995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:7,1,2,10,3;18,14,13,21,12/rA:22CCOHHHCHHOHOCCHHHCHHOH/rB:s1;s1s2;s1;s1;s2;s2;s7;s7;s7;s10;;s12;s12s13;s13;s14;s14;s13;s18;s18;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.459858 0.000000 1.425547 1.426757 0.000000 1.088043 2.207720 2.129686 0.000000 1.087168 2.208158 2.133804 1.840302 0.000000 2.197720 1.088877 2.117536 3.124036 2.513529 0.000000 2.576159 1.497264 2.496517 2.789228 3.511283 2.190446 0.000000 3.034587 2.115095 3.363829 3.148706 3.821711 2.556986 1.100925 0.000000 2.686648 2.125347 2.625673 2.501442 3.748110 3.073976 1.099321 1.778776 0.000000 3.697170 2.368700 3.139140 4.066998 4.571296 2.651042 1.412224 2.081160 2.086544 0.000000 4.443757 3.200688 3.984412 4.645063 5.368908 3.536721 1.932500 2.301247 2.335144 0.967893 0.000000 5.954366 4.833097 5.707827 5.946104 6.892820 5.178415 3.397313 3.276672 3.538816 2.805635 1.856772 0.000000 6.255555 5.098320 6.226987 6.324898 7.062055 5.235936 3.783470 3.281021 4.191784 3.358636 2.607742 1.430589 0.000000 6.005433 5.089035 6.091049 5.825891 6.903019 5.508598 3.638793 3.149755 3.668033 3.581860 2.780967 1.437663 1.459008 0.000000 5.632399 4.420453 5.662630 5.840630 6.338322 4.396712 3.296228 2.698665 3.951901 2.941641 2.464577 2.120209 1.088065 2.193758 0.000000 5.164347 4.423674 5.422001 4.887913 6.050538 4.957149 3.026533 2.441989 2.944467 3.382114 2.787216 2.135785 2.208718 1.085774 2.511424 0.000000 6.947972 6.111318 7.050590 6.665817 7.863897 6.578353 4.646288 4.174373 4.531271 4.587773 3.733651 2.128281 2.203690 1.086272 3.119589 1.844881 0.000000 7.715979 6.505498 7.636587 7.821264 8.489233 6.528627 5.240822 4.745598 5.669986 4.645204 3.875210 2.478287 1.501929 2.584121 2.201265 3.527866 2.795019 0.000000 7.963663 6.644466 7.731061 8.197387 8.708308 6.542513 5.487209 5.129049 6.027855 4.652363 3.958182 2.873914 2.129049 3.410682 2.532462 4.315560 3.742322 1.097458 0.000000 8.318662 7.161803 8.196712 8.320037 9.165643 7.307379 5.794711 5.374778 6.046770 5.193793 4.314786 2.615303 2.130956 2.688181 3.082740 3.753096 2.495880 1.098102 1.779593 0.000000 8.208419 7.074619 8.335661 8.308648 8.873308 7.010480 5.915915 5.201208 6.414704 5.546017 4.890060 3.638829 2.347716 3.283501 2.686808 4.034514 3.414486 1.416420 2.084636 2.091038 0.000000 9.102944 7.928135 9.182072 9.237836 9.752763 7.805506 6.792720 6.113332 7.313850 6.321243 5.658655 4.375225 3.177293 4.148496 3.520971 4.960684 4.170202 1.936320 2.267206 2.394957 0.959251 0.000000 3.4378130 0.3764838 0.3699396 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= 256 256 256 256 256 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0094011013 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0094834012 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0090381880 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0091190719 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0092066235 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0090704526 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0091247747 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0092599168 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0091457682 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0091461983 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0091585740 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0091734444 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0091855153 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0091934588 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0091999628 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0092160865 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0092417427 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0092275838 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0092509002 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0092023399 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0091728390 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0092385933 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0089562140 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0092324924 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0092561568 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0092322730 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0097029701 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0092345938 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0094570817 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0092580771 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0095363165 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0092788804 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0093545612 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0097023367 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0092890192 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0092894416 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0095505886 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0092720567 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0092811268 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0093059493 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0097149445 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0093036702 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0093580136 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0094321352 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0100287301 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0096370897 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0096702899 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0098099119 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0101330533 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0098013081 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0102796068 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0107567691 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0104637944 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0104155261 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0106975144 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0110608984 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0109136005 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0110452112 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0112283549 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0111553138 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0111195148 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0110816838 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0110170683 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0110375227 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0109580423 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0109977259 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0110007131 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0109992614 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0109950042 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0109896775 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0109841329 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0109892777 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0109855635 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0109837023 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0109824838 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= 252 RedAO= T EigKep= 1.55D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 260 260 260 260 260 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -536.465574038575 -536.498347914334 -0.032773875759 -536.563810755082 -0.065462840749 -536.616751516759 -0.052940761676 -536.617530246403 -0.000778729644 -536.617561867740 -0.000031621337 -536.617565229827 -0.000003362087 -536.617565470065 -0.000000240237 -536.617565487070 -0.000000017006 -536.617565489638 -0.000000002568 -536.617565489956 -0.000000000318 -536.617565489988 -0.000000000032 -536.617565490 12 5.347988464883e+02 -2.302615777863e+03 7.095907055647e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227670 IEndB= 227670 NGot= 805306368 MDV= 805164245 LenX= 805164245 LenY= 805095160 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. Fock matrices will be formed incrementally for 20 cycles. 1.23934255e+00 -1.73446912e+00 -9.18757776e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 8 1 1 1 6 1 1 8 1 8 6 6 1 1 1 6 1 1 8 1 -0.007231863 0.012752625 0.001860507 0.016808971 0.007095707 -0.014293290 -0.007523387 -0.019562848 0.002442843 0.008854602 0.000566845 0.008357632 0.008822888 0.000553490 -0.008883376 -0.008078400 -0.000510474 -0.008220101 0.017337757 0.021624833 0.026835551 0.000270298 -0.020347158 -0.000885629 -0.014757239 0.003078957 -0.013232084 -0.036125245 0.011078832 0.033045073 -0.007307194 0.000745671 0.005013844 0.041543823 -0.027614258 -0.034997264 0.009403048 -0.001294285 0.012150189 -0.009133950 0.009521113 -0.011758979 0.000459328 0.013147168 -0.003504319 0.009637098 0.000636900 0.008804278 -0.002054079 -0.012057716 0.003906427 -0.001325082 -0.011690810 -0.022507270 -0.004271458 -0.005534274 0.016730138 -0.001714265 0.018406256 0.002350352 -0.009866251 -0.002363171 -0.006042796 -0.003749400 0.001766597 0.002828272 0.041543823 0.013933818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -536.644134165138 -536.644136479549 -0.000002314410 -536.644136613818 -0.000000134269 -536.644136616834 -0.000000003017 -536.644136618536 -0.000000001701 -536.644136618624 -0.000000000088 -536.644136618615 0.000000000008 -536.644136619 7 5.349169336915e+02 -2.317818934059e+03 7.168079178204e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227670 IEndB= 227670 NGot= 805306368 MDV= 805164245 LenX= 805164245 LenY= 805095160 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT34870.200S 2016-05-31T14:22:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C O H H H C H H O H O C C H H H C H H O H -0.091004 -0.080877 -0.360756 0.145766 0.146321 0.141094 0.015041 0.106060 0.095521 -0.501282 0.296400 -0.386102 -0.069702 -0.061114 0.177079 0.167973 0.169381 0.003302 0.137096 0.125348 -0.452401 0.276854 0.00000 -10.33253 -10.32723 -10.32662 -10.32229 -10.31845 -1.19036 -1.17332 -1.12404 -1.10604 -0.83169 -0.82146 -0.76451 -0.74668 -0.69088 -0.67962 -0.62222 -0.60281 -0.59624 -0.57561 -0.56621 -0.54902 -0.52187 -0.52089 -0.48069 -0.47559 -0.46918 -0.45494 -0.43035 -0.41980 -0.39966 -0.38889 -0.36861 -0.35760 -0.34805 -0.34293 0.12531 0.13171 0.14795 0.15594 0.16129 0.16490 0.17658 0.19119 0.20020 0.20401 0.21016 0.21869 0.22219 0.22607 0.25324 0.27043 0.28812 0.30265 0.32466 0.33249 0.36904 0.38529 0.39800 0.42775 0.44857 0.45673 0.48337 0.48843 0.50117 0.51475 0.53299 0.54378 0.54726 0.55029 0.56202 0.56995 0.58360 0.58983 0.60992 0.61649 0.63506 0.64303 0.65909 0.66164 0.66912 0.67694 0.68129 0.70903 0.71617 0.72683 0.74009 0.76821 0.77556 0.79105 0.83972 0.85844 0.87573 0.89798 0.91750 0.92820 0.93387 0.96832 0.98397 1.02429 1.04578 1.05920 1.11878 1.12315 1.14795 1.15531 1.23000 1.24798 1.25729 1.28969 1.31768 1.34674 1.35126 1.37083 1.42174 1.43020 1.45318 1.47584 1.48365 1.50216 1.52767 1.53873 1.55275 1.56199 1.58573 1.59616 1.61874 1.62134 1.62880 1.64907 1.65920 1.67428 1.69220 1.70005 1.72330 1.73410 1.75223 1.75809 1.76140 1.77377 1.82301 1.83272 1.85958 1.88284 1.90438 1.91585 1.92999 1.94884 1.96977 2.00228 2.02291 2.07974 2.08993 2.11255 2.12907 2.14658 2.16724 2.22237 2.22714 2.24404 2.26435 2.28815 2.29685 2.31577 2.33573 2.38517 2.42462 2.44546 2.47861 2.48868 2.51683 2.53394 2.58194 2.59280 2.59837 2.61754 2.64476 2.64999 2.70295 2.71731 2.75440 2.76938 2.78061 2.79789 2.81446 2.83660 2.84650 2.85144 2.86356 2.87696 2.88498 2.94677 3.01436 3.06198 3.14689 3.17314 3.18449 3.20455 3.22387 3.24186 3.27511 3.30398 3.31032 3.34275 3.35314 3.36322 3.36725 3.37885 3.43881 3.45671 3.73838 3.74189 3.78863 3.80557 3.87819 3.90711 3.90904 3.91984 3.93813 3.96300 4.02501 4.05980 4.19940 4.20807 4.57801 4.59358 4.98308 5.00408 5.04042 5.11581 5.35620 5.38840 5.53718 5.57776 5.58499 5.60882 5.76601 5.84448 23.89025 23.89372 23.96325 23.98895 24.03246 24.04267 49.98839 50.01784 50.03836 50.08262 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C O H H H C H H O H O C C H H H C H H O H -0.090259 -0.073239 -0.342310 0.142482 0.143338 0.145238 -0.008864 0.115734 0.108833 -0.442301 0.262684 -0.366773 -0.095425 -0.083033 0.166068 0.164504 0.162635 0.006943 0.129099 0.116398 -0.436353 0.274600 0.00000 1.06767562e+00 -1.60182525e+00 -1.38491395e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7138 -4.0714 -3.5201 6.0276 -27.0438 -76.0583 -47.5424 -3.1633 -12.4564 -2.5900 23.1710 -25.8434 2.6724 -3.1633 -12.4564 -2.5900 -206.1718 -172.5672 276.1887 -198.2409 -68.8875 9.2981 -122.8223 -36.3748 122.9954 -2.5921 -2756.6185 -641.7139 -1647.2372 -342.2422 605.8234 -201.2574 175.5113 1246.0136 104.7282 -1118.9316 -916.0282 -451.7839 57.6105 554.3780 -15.5926 0 -536.6441366 7.374E-9 8.191E-6 17.2270838,-19.2139716,1.9868877,-2.3518018,-9.2610116,-1.9255678 C01 [X(C6H12O4)] 1.0676756 -1.6018252 -1.384914 @ -0.000002673 -0.000016359 0.000003179 -0.000012370 0.000007502 -0.000001053 0.000009034 -0.000009373 0.000014787 0.000004582 -0.000003121 0.000007078 0.000005353 -0.000005564 0.000004695 0.000009222 -0.000014204 -0.000000062 0.000003812 -0.000005939 0.000010049 -0.000000482 -0.000002959 -0.000003574 -0.000002291 0.000000751 0.000005340 -0.000007855 -0.000006006 0.000022912 0.000008256 0.000003026 -0.000011997 0.000004148 0.000003294 0.000010620 -0.000013831 0.000006355 -0.000008913 0.000008908 0.000004370 -0.000003674 0.000003430 0.000000252 -0.000001285 0.000000269 0.000002439 0.000002192 -0.000006449 0.000013341 -0.000001295 -0.000010077 0.000021532 -0.000011762 -0.000000405 -0.000000652 -0.000005237 -0.000001029 0.000004454 -0.000003794 0.000001472 -0.000006848 -0.000015950 -0.000001025 0.000003709 -0.000012257 136.0618 AuxInfo=1/0/N:7,1,2,10,3;18,14,13,21,12/rA:22CCOHHHCHHOHOCCHHHCHHOH/rB:s1;s1s2;s1;s1;s2;s2;s7;s7;s7;s10;;s12;s12s13;s13;s14;s14;s13;s18;s18;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 JGONZALEZ IC EM64L-G09RevD.01 RwB97XD 6-311G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:7,1,2,10,3;18,14,13,21,12/rA:22CCOHHHCHHOHOCCHHHCHHOH/rB:s1;s1s2;s1;s1;s2;s2;s7;s7;s7;s10;;s12;s12s13;s13;s14;s14;s13;s18;s18;s18;s21;/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 18 19 20 21 22 12 12 16 1 1 1 12 1 1 16 1 16 12 12 1 1 1 12 1 1 16 1 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 1 1 1 0 1 1 0 1 0 0 0 1 1 1 0 1 1 0 1 -3.6000000 -3.6000000 -5.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -5.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "Ep-Ep.chk" Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 2 7 7 7 10 11 12 12 13 13 13 14 14 18 18 18 21 2 3 4 5 3 6 7 8 9 10 11 12 13 14 14 15 18 16 17 19 20 21 22 1.4599 1.4255 1.088 1.0872 1.4268 1.0889 1.4973 1.1009 1.0993 1.4122 0.9679 1.8568 1.4306 1.4377 1.459 1.0881 1.5019 1.0858 1.0863 1.0975 1.0981 1.4164 0.9593 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 3 4 1 1 3 3 6 2 2 2 8 8 9 7 11 11 12 12 14 14 15 12 12 13 13 16 13 13 13 19 19 20 18 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 10 12 12 13 13 13 13 13 14 14 14 14 14 18 18 18 18 18 18 21 4 5 4 5 5 6 7 6 7 7 8 9 10 9 10 10 11 13 14 15 18 15 18 18 16 17 16 17 17 19 20 21 20 21 21 22 119.3899 119.4954 115.1739 115.5939 115.5657 118.4209 121.1848 113.9775 117.2336 114.8562 108.019 108.9087 108.9678 107.8884 111.2067 111.7541 107.0896 104.2326 114.5628 113.9716 115.345 118.1926 121.55 115.4769 114.9271 114.2477 119.722 119.2239 116.2874 108.9885 109.1003 107.0813 108.2978 111.4134 111.9019 107.628 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|calculate D2E/DX2 analytically A37 A38 10 10 11 11 12 12 8 8 -1 -2 168.2226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 188.0921 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 4 4 5 5 1 1 1 3 3 3 6 6 6 2 8 9 7 7 11 11 11 11 15 15 18 18 12 12 12 14 14 14 15 15 15 13 19 20 1 1 1 1 2 2 2 2 2 2 2 2 2 7 7 7 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 2 2 2 2 7 7 7 7 7 7 7 7 7 10 10 10 12 12 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 21 21 21 6 7 6 7 8 9 10 8 9 10 8 9 10 11 11 11 13 14 15 18 16 17 16 17 16 17 19 20 21 19 20 21 19 20 21 22 22 22 -154.1007 -1.6984 -1.5219 150.8804 -86.1725 30.7546 152.8948 -154.9404 -38.0133 84.1269 67.1467 -175.9262 -53.7861 177.1088 58.148 -62.4872 -78.4247 -15.7049 0.6735 -136.3383 17.8033 155.9587 -0.2437 -154.8949 154.1553 -0.496 77.1464 -40.922 -162.2124 145.7404 27.6719 -93.6185 -59.2118 -177.2803 61.4293 -169.8604 -50.7732 70.6351 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|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. 0.00067 0.00174 0.00212 0.00256 0.00482 0.00761 0.01145 0.01582 0.02192 0.02317 0.02456 0.02986 0.03137 0.04505 0.04883 0.04941 0.05125 0.05809 0.06283 0.06362 0.07373 0.07957 0.08730 0.08817 0.09958 0.10501 0.10850 0.11114 0.11949 0.12677 0.13602 0.14162 0.15642 0.16905 0.20408 0.21585 0.22201 0.24155 0.24336 0.26090 0.27400 0.28010 0.31438 0.31677 0.31865 0.32423 0.32460 0.32654 0.33741 0.34875 0.35007 0.35190 0.35283 0.35411 0.35993 0.36481 0.37836 0.38298 0.52441 0.54262 Angle between quadratic step and forces= 72.88 degrees. 1 2 0.00055673 0.00000023 0.00000018 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.75873 2.69389 2.05610 2.05445 2.69618 2.05768 2.82942 2.08045 2.07742 2.66872 1.82905 3.50879 2.70342 2.71679 2.75713 2.05614 2.83823 2.05182 2.05276 2.07390 2.07511 2.67665 1.81272 2.08375 2.08559 2.01016 2.01749 2.01700 2.06684 2.11507 1.98928 2.04611 2.00462 1.88529 1.90082 1.90185 1.88301 1.94092 1.95048 1.86907 1.81920 1.99950 1.98918 2.01315 2.06285 2.12145 2.01545 2.00586 1.99400 2.08954 2.08085 2.02960 1.90221 1.90416 1.86892 1.89015 1.94453 1.95306 1.87846 2.93604 3.28283 -2.68957 -0.02964 -0.02656 2.63336 -1.50399 0.53677 2.66852 -2.70422 -0.66346 1.46829 1.17193 -3.07049 -0.93874 3.09113 1.01487 -1.09061 -1.36877 -0.27410 0.01175 -2.37955 0.31073 2.72199 -0.00425 -2.70343 2.69052 -0.00866 1.34646 -0.71422 -2.83114 2.54365 0.48297 -1.63395 -1.03344 -3.09412 1.07214 -2.96462 -0.88616 1.23282 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00000 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 -0.00001 0.00004 -0.00001 -0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00005 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00005 0.00000 -0.00003 0.00001 -0.00001 -0.00004 0.00005 0.00003 0.00001 0.00004 0.00004 -0.00008 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00004 -0.00010 0.00000 0.00001 0.00005 -0.00004 -0.00002 0.00001 0.00000 -0.00006 0.00004 0.00001 0.00000 0.00005 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00006 0.00054 0.00005 -0.00007 0.00012 0.00000 -0.00003 -0.00005 -0.00003 -0.00009 -0.00011 -0.00009 -0.00011 -0.00013 -0.00011 0.00003 0.00005 0.00006 -0.00071 -0.00078 -0.00016 -0.00014 -0.00007 -0.00004 -0.00006 -0.00005 -0.00008 -0.00006 0.00004 -0.00001 0.00001 0.00006 0.00001 0.00003 0.00006 0.00001 0.00003 0.00068 0.00067 0.00065 -0.00001 0.00004 -0.00001 -0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00005 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00005 0.00000 -0.00003 0.00001 -0.00001 -0.00004 0.00005 0.00003 0.00001 0.00004 0.00004 -0.00008 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00004 -0.00010 0.00000 0.00001 0.00005 -0.00004 -0.00002 0.00001 0.00000 -0.00006 0.00004 0.00001 0.00000 0.00005 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00006 0.00054 0.00005 -0.00007 0.00012 0.00000 -0.00003 -0.00005 -0.00003 -0.00009 -0.00011 -0.00009 -0.00011 -0.00013 -0.00011 0.00003 0.00005 0.00006 -0.00071 -0.00078 -0.00016 -0.00014 -0.00007 -0.00004 -0.00006 -0.00005 -0.00008 -0.00006 0.00004 -0.00001 0.00001 0.00006 0.00001 0.00003 0.00006 0.00001 0.00003 0.00068 0.00067 0.00065 2.75872 2.69394 2.05610 2.05444 2.69613 2.05769 2.82941 2.08045 2.07742 2.66873 1.82909 3.50874 2.70340 2.71682 2.75709 2.05615 2.83822 2.05181 2.05275 2.07389 2.07510 2.67670 1.81272 2.08372 2.08559 2.01016 2.01746 2.01705 2.06686 2.11509 1.98933 2.04615 2.00454 1.88528 1.90084 1.90183 1.88299 1.94093 1.95049 1.86906 1.81916 1.99940 1.98918 2.01316 2.06290 2.12141 2.01543 2.00587 1.99399 2.08949 2.08089 2.02961 1.90221 1.90420 1.86891 1.89017 1.94451 1.95302 1.87846 2.93609 3.28337 -2.68952 -0.02971 -0.02645 2.63336 -1.50403 0.53672 2.66849 -2.70431 -0.66357 1.46820 1.17182 -3.07062 -0.93885 3.09117 1.01492 -1.09055 -1.36948 -0.27488 0.01159 -2.37969 0.31066 2.72195 -0.00431 -2.70347 2.69044 -0.00872 1.34650 -0.71423 -2.83113 2.54371 0.48298 -1.63392 -1.03338 -3.09411 1.07218 -2.96394 -0.88549 1.23347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.002025 0.000557 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.227096e-09 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 22 22 22 1.00e+00 60 F Grimme-D2 -0.0109824838 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 0.000000 1.459858 0.000000 1.425547 1.426757 0.000000 1.088043 2.207720 2.129686 0.000000 1.087168 2.208158 2.133804 1.840302 0.000000 2.197720 1.088877 2.117536 3.124036 2.513529 0.000000 2.576159 1.497264 2.496517 2.789228 3.511283 2.190446 0.000000 3.034587 2.115095 3.363829 3.148706 3.821711 2.556986 1.100925 0.000000 2.686648 2.125347 2.625673 2.501442 3.748110 3.073976 1.099321 1.778776 0.000000 3.697170 2.368700 3.139140 4.066998 4.571296 2.651042 1.412224 2.081160 2.086544 0.000000 4.443757 3.200688 3.984412 4.645063 5.368908 3.536721 1.932500 2.301247 2.335144 0.967893 0.000000 5.954366 4.833097 5.707827 5.946104 6.892820 5.178415 3.397313 3.276672 3.538816 2.805635 1.856772 0.000000 6.255555 5.098320 6.226987 6.324898 7.062055 5.235936 3.783470 3.281021 4.191784 3.358636 2.607742 1.430589 0.000000 6.005433 5.089035 6.091049 5.825891 6.903019 5.508598 3.638793 3.149755 3.668033 3.581860 2.780967 1.437663 1.459008 0.000000 5.632399 4.420453 5.662630 5.840630 6.338322 4.396712 3.296228 2.698665 3.951901 2.941641 2.464577 2.120209 1.088065 2.193758 0.000000 5.164347 4.423674 5.422001 4.887913 6.050538 4.957149 3.026533 2.441989 2.944467 3.382114 2.787216 2.135785 2.208718 1.085774 2.511424 0.000000 6.947972 6.111318 7.050590 6.665817 7.863897 6.578353 4.646288 4.174373 4.531271 4.587773 3.733651 2.128281 2.203690 1.086272 3.119589 1.844881 0.000000 7.715979 6.505498 7.636587 7.821264 8.489233 6.528627 5.240822 4.745598 5.669986 4.645204 3.875210 2.478287 1.501929 2.584121 2.201265 3.527866 2.795019 0.000000 7.963663 6.644466 7.731061 8.197387 8.708308 6.542513 5.487209 5.129049 6.027855 4.652363 3.958182 2.873914 2.129049 3.410682 2.532462 4.315560 3.742322 1.097458 0.000000 8.318662 7.161803 8.196712 8.320037 9.165643 7.307379 5.794711 5.374778 6.046770 5.193793 4.314786 2.615303 2.130956 2.688181 3.082740 3.753096 2.495880 1.098102 1.779593 0.000000 8.208419 7.074619 8.335661 8.308648 8.873308 7.010480 5.915915 5.201208 6.414704 5.546017 4.890060 3.638829 2.347716 3.283501 2.686808 4.034514 3.414486 1.416420 2.084636 2.091038 0.000000 9.102944 7.928135 9.182072 9.237836 9.752763 7.805506 6.792720 6.113332 7.313850 6.321243 5.658655 4.375225 3.177293 4.148496 3.520971 4.960684 4.170202 1.936320 2.267206 2.394957 0.959251 0.000000 3.4378130 0.3764838 0.3699396 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= 252 RedAO= T EigKep= 1.55D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 260 260 260 260 260 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -536.644136618624 -536.644136619 1 5.349169331412e+02 -2.317818935112e+03 7.168079194237e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227670 IEndB= 227670 NGot= 805306368 MDV= 805164245 LenX= 805164245 LenY= 805095160 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 805305892 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 69 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 69 NMatS0= 69 NMatT0= 0 NMatD0= 69 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.23D-14 1.45D-09 XBig12= 2.88D+01 1.31D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.23D-14 1.45D-09 XBig12= 4.19D+00 2.59D-01. 66 vectors produced by pass 2 Test12= 1.23D-14 1.45D-09 XBig12= 1.34D-01 3.93D-02. 66 vectors produced by pass 3 Test12= 1.23D-14 1.45D-09 XBig12= 1.06D-03 3.90D-03. 66 vectors produced by pass 4 Test12= 1.23D-14 1.45D-09 XBig12= 5.22D-06 2.40D-04. 66 vectors produced by pass 5 Test12= 1.23D-14 1.45D-09 XBig12= 2.85D-08 2.24D-05. 61 vectors produced by pass 6 Test12= 1.23D-14 1.45D-09 XBig12= 1.64D-10 1.28D-06. 10 vectors produced by pass 7 Test12= 1.23D-14 1.45D-09 XBig12= 8.07D-13 8.38D-08. 3 vectors produced by pass 8 Test12= 1.23D-14 1.45D-09 XBig12= 3.68D-15 7.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 470 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.693 -0.785 82.033 1.672 -2.857 95.343 87.440 -0.318 79.319 2.949 1.135 79.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3325.400S 2016-05-31T14:36:26.000+02:00 -10.33253 -10.32723 -10.32662 -10.32229 -10.31845 -1.19036 -1.17332 -1.12404 -1.10604 -0.83169 -0.82146 -0.76451 -0.74668 -0.69088 -0.67962 -0.62222 -0.60281 -0.59624 -0.57561 -0.56621 -0.54902 -0.52187 -0.52089 -0.48069 -0.47559 -0.46918 -0.45494 -0.43035 -0.41980 -0.39966 -0.38889 -0.36861 -0.35760 -0.34805 -0.34293 0.12531 0.13171 0.14795 0.15594 0.16129 0.16490 0.17658 0.19119 0.20020 0.20401 0.21016 0.21869 0.22219 0.22607 0.25324 0.27043 0.28812 0.30265 0.32466 0.33249 0.36904 0.38529 0.39800 0.42775 0.44857 0.45673 0.48337 0.48843 0.50117 0.51475 0.53299 0.54378 0.54726 0.55029 0.56202 0.56995 0.58360 0.58983 0.60992 0.61649 0.63506 0.64303 0.65909 0.66164 0.66912 0.67694 0.68129 0.70903 0.71617 0.72683 0.74009 0.76820 0.77556 0.79105 0.83972 0.85844 0.87573 0.89798 0.91750 0.92820 0.93387 0.96832 0.98397 1.02429 1.04578 1.05920 1.11878 1.12315 1.14795 1.15531 1.23000 1.24798 1.25729 1.28969 1.31768 1.34674 1.35126 1.37083 1.42174 1.43020 1.45318 1.47584 1.48365 1.50216 1.52767 1.53873 1.55275 1.56199 1.58573 1.59616 1.61874 1.62134 1.62880 1.64907 1.65920 1.67428 1.69220 1.70005 1.72330 1.73410 1.75223 1.75809 1.76140 1.77377 1.82301 1.83272 1.85958 1.88284 1.90438 1.91585 1.92999 1.94884 1.96977 2.00228 2.02291 2.07974 2.08993 2.11255 2.12907 2.14658 2.16724 2.22237 2.22714 2.24404 2.26435 2.28815 2.29685 2.31577 2.33573 2.38517 2.42462 2.44546 2.47861 2.48868 2.51683 2.53394 2.58194 2.59280 2.59837 2.61754 2.64476 2.64999 2.70295 2.71731 2.75440 2.76938 2.78061 2.79789 2.81446 2.83660 2.84650 2.85144 2.86356 2.87696 2.88498 2.94677 3.01436 3.06198 3.14689 3.17314 3.18449 3.20455 3.22387 3.24186 3.27511 3.30398 3.31032 3.34275 3.35314 3.36322 3.36725 3.37885 3.43881 3.45671 3.73838 3.74189 3.78863 3.80557 3.87819 3.90711 3.90904 3.91984 3.93813 3.96300 4.02501 4.05980 4.19940 4.20807 4.57801 4.59358 4.98308 5.00408 5.04042 5.11581 5.35620 5.38840 5.53718 5.57776 5.58499 5.60882 5.76601 5.84448 23.89025 23.89372 23.96325 23.98895 24.03246 24.04267 49.98839 50.01784 50.03836 50.08262 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C O H H H C H H O H O C C H H H C H H O H -0.090259 -0.073239 -0.342309 0.142482 0.143338 0.145238 -0.008864 0.115734 0.108833 -0.442301 0.262684 -0.366773 -0.095425 -0.083033 0.166068 0.164505 0.162635 0.006942 0.129099 0.116398 -0.436352 0.274600 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 10 12 13 14 18 21 C C O C O O C C C O 0.195561 0.071999 -0.342309 0.215703 -0.179617 -0.366773 0.070643 0.244106 0.252439 -0.161752 0.00000 1.06767575e+00 -1.60182585e+00 -1.38491365e+00 1.11692863e+02 -7.85078009e-01 8.20326792e+01 1.67226738e+00 -2.85667523e+00 9.53430616e+01 -16.0957 0.0007 0.0007 0.0011 9.4997 14.6438 24.4064 36.8949 57.5507 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4299 36.6847 57.4831 77.8434 102.6589 108.2110 124.9506 164.4107 226.3394 273.8869 289.2773 404.8990 414.9445 493.9330 512.4117 682.1587 812.5122 832.6244 885.1358 896.1618 930.8545 960.6158 1001.5532 1008.4440 1049.6443 1059.7120 1105.9428 1119.5723 1156.7461 1167.6037 1171.7758 1172.2168 1190.3487 1191.6181 1253.3392 1286.0677 1294.6016 1309.4238 1312.8136 1339.3348 1436.6621 1438.7178 1499.8087 1505.1761 1516.4157 1521.1553 1546.9445 1552.4093 2991.3674 3018.8466 3032.4007 3063.8563 3106.4234 3123.6421 3142.2245 3155.4645 3197.0578 3221.8469 3710.3874 3883.3311 4.5516 4.8144 5.8408 4.5566 4.0667 2.5881 3.9890 4.2630 1.0978 3.4683 3.8287 2.2710 2.6213 4.9343 3.6507 1.0517 3.0477 2.9918 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