Gaussian 09 GINC-KIMIK2183 EGARCIAP Opt freq EM64L-G09RevD.01 14-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 18 (6D, 7F) 6-31G(d) UB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 112.08500000000001 0 2 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:.0692,-2.9195,-.8996;.1192,-2.5522,.4314;-.7462,-2.9131,1.0097;1.0527,-2.8617,.9278;.0696,-1.0301,.2993;1.2515,-.2976,.1265;-1.1628,-.3658,.2421;1.2011,1.0849,-.0346;2.2091,-.8114,.1331;-1.2058,1.0168,.0808;-2.0849,-.9327,.3388;-.0263,1.7658,-.0564;2.1255,1.6456,-.1492;-2.167,1.5244,.0565;-.0759,3.2673,-.2;-.9947,3.592,-.6992;-.0509,3.7529,.7846;.7793,3.644,-.7703; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-72665.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=132,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=132/2 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 Opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 2 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 1.3816 1.1017 1.1016 1.5285 1.4012 1.4013 1.3928 1.0868 1.3927 1.0867 1.4038 1.0872 1.4039 1.0872 1.5091 1.0949 1.0981 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 112.9641 112.9607 100.3876 109.6972 110.2471 110.2543 120.2561 120.2731 119.2737 120.1795 119.6855 120.1292 120.1665 119.6942 120.1333 120.9892 119.562 119.4483 121.0014 119.5601 119.4381 118.3143 120.8491 120.8285 111.4734 110.7271 111.4869 107.2601 108.4196 107.2803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 -87.2939 87.568 153.3396 -31.7985 32.0718 -153.0663 178.0352 -2.846 3.1222 -177.759 -178.0376 2.8481 -3.1254 177.7603 -1.39 178.8563 179.4951 -0.2585 1.3972 -178.8478 -179.4924 0.2625 -0.3623 178.6147 179.3916 -1.6313 0.3587 -178.6186 -179.3966 1.6261 150.7336 -89.9414 29.4179 -30.3152 89.0099 -151.6309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 0.10000e-02 0.10000e-05 F 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 153 RedAO= T EigKep= 4.44D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Berny optimization. local minimum Step number 3 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00387 0.00643 0.01372 0.01498 0.02046 0.02086 0.02096 0.02123 0.02133 0.02143 0.02384 0.06895 0.07160 0.07190 0.08206 0.14063 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16031 0.16241 0.17298 0.21991 0.23008 0.24265 0.24911 0.24996 0.29687 0.31566 0.33469 0.33501 0.33939 0.34256 0.34266 0.35137 0.35191 0.35197 0.35219 0.41516 0.41787 0.45176 0.45916 0.46127 0.47443 0.49628 -2.12666420e-08 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 A30 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 2.60986 2.08256 2.08253 2.88830 2.64699 2.64704 2.63176 2.05371 2.63166 2.05363 2.65203 2.05466 2.65225 2.05475 2.85216 2.06917 2.07529 2.06912 1.97104 1.97100 1.75725 1.91308 1.92313 1.92318 2.09904 2.09944 2.08131 2.09787 2.08841 2.09683 2.09764 2.08861 2.09687 2.11167 2.08679 2.08472 2.11189 2.08680 2.08449 2.06475 2.10935 2.10895 1.94568 1.93369 1.94592 1.87213 1.89074 1.87246 -1.52441 1.52795 2.67378 -0.55704 0.56054 -2.67028 3.10642 -0.04804 0.05314 -3.10133 -3.10648 0.04806 -0.05321 3.10133 -0.02362 3.12310 3.13091 -0.00556 0.02377 -3.12297 -3.13083 0.00562 -0.00625 3.11780 3.13022 -0.02891 0.00617 -3.11789 -3.13028 0.02885 2.63008 -1.56956 0.51456 -0.52950 1.55405 -2.64502 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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 -0.00008 0.00003 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00005 -0.00004 0.00030 -0.00003 -0.00008 -0.00008 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00013 0.00006 -0.00020 -0.00002 -0.00005 0.00013 0.00029 0.00010 0.00011 -0.00008 -0.00028 -0.00009 -0.00010 0.00009 -0.00005 -0.00015 0.00014 0.00004 0.00004 0.00015 -0.00015 -0.00004 -0.00001 -0.00001 0.00009 0.00010 0.00001 0.00001 -0.00009 -0.00010 0.00001 0.00004 0.00006 0.00002 0.00004 0.00006 -0.00006 -0.00003 -0.00003 0.00009 0.00001 0.00001 0.00005 -0.00001 0.00005 -0.00001 0.00003 -0.00003 0.00002 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00004 0.00007 0.00011 -0.00014 -0.00013 0.00001 -0.00003 0.00003 -0.00002 0.00006 -0.00003 -0.00002 0.00005 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00006 0.00000 -0.00001 0.00010 -0.00002 -0.00018 -0.00011 -0.00020 -0.00012 -0.00015 -0.00008 -0.00005 0.00009 -0.00012 0.00002 0.00006 -0.00010 0.00013 -0.00003 0.00005 0.00014 -0.00009 0.00000 -0.00007 -0.00016 0.00009 0.00000 0.00001 -0.00001 -0.00008 -0.00010 -0.00001 0.00002 0.00009 0.00011 0.00021 0.00015 0.00009 0.00019 0.00013 0.00006 -0.00013 0.00000 0.00000 0.00008 0.00003 0.00002 0.00006 0.00000 0.00006 0.00000 0.00004 -0.00002 0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00037 0.00008 -0.00022 -0.00022 0.00001 -0.00003 0.00004 -0.00003 0.00007 -0.00005 -0.00002 0.00007 -0.00004 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00007 -0.00001 -0.00031 -0.00005 -0.00040 -0.00014 -0.00020 0.00005 0.00023 0.00018 -0.00001 -0.00007 -0.00023 -0.00019 0.00003 0.00006 0.00000 -0.00001 0.00005 0.00004 -0.00002 -0.00001 -0.00006 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00022 0.00019 0.00014 0.00021 0.00017 0.00013 2.60973 2.08256 2.08253 2.88838 2.64701 2.64706 2.63183 2.05371 2.63172 2.05363 2.65207 2.05464 2.65229 2.05473 2.85215 2.06917 2.07526 2.06912 1.97103 1.97100 1.75762 1.91316 1.92291 1.92296 2.09904 2.09941 2.08135 2.09784 2.08849 2.09678 2.09761 2.08868 2.09682 2.11167 2.08676 2.08474 2.11189 2.08677 2.08451 2.06475 2.10935 2.10895 1.94567 1.93364 1.94591 1.87213 1.89081 1.87245 -1.52472 1.52790 2.67338 -0.55718 0.56034 -2.67023 3.10666 -0.04786 0.05312 -3.10139 -3.10670 0.04787 -0.05319 3.10139 -0.02361 3.12309 3.13096 -0.00552 0.02375 -3.12298 -3.13089 0.00557 -0.00625 3.11779 3.13024 -0.02891 0.00618 -3.11786 -3.13029 0.02886 2.63031 -1.56937 0.51470 -0.52929 1.55422 -2.64490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.001307 0.000223 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.616071e-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 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 2 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 1.3811 1.102 1.102 1.5284 1.4007 1.4008 1.3927 1.0868 1.3926 1.0867 1.4034 1.0873 1.4035 1.0873 1.5093 1.095 1.0982 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 112.9325 112.9298 100.6832 109.6116 110.1874 110.1899 120.2659 120.289 119.25 120.1993 119.6571 120.1394 120.1857 119.6686 120.1415 120.9896 119.5641 119.4457 121.0023 119.5647 119.4324 118.3013 120.8569 120.834 111.479 110.792 111.4928 107.2652 108.3316 107.284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 -87.3424 87.545 153.1963 -31.9162 32.1167 -152.9958 177.985 -2.7525 3.0446 -177.6928 -177.988 2.7539 -3.0488 177.6931 -1.353 178.9405 179.388 -0.3185 1.3622 -178.9329 -179.3833 0.3217 -0.3581 178.6368 179.3487 -1.6564 0.3535 -178.6417 -179.3519 1.653 150.6927 -89.9291 29.4818 -30.3379 89.0403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0118582158 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:.0692,-2.9195,-.8996;.1192,-2.5522,.4314;-.7462,-2.9131,1.0097;1.0527,-2.8617,.9278;.0696,-1.0301,.2993;1.2515,-.2976,.1265;-1.1628,-.3658,.2421;1.2011,1.0849,-.0346;2.2091,-.8114,.1331;-1.2058,1.0168,.0808;-2.0849,-.9327,.3388;-.0263,1.7658,-.0564;2.1255,1.6456,-.1492;-2.167,1.5244,.0565;-.0759,3.2672,-.2;-.9947,3.592,-.6992;-.0509,3.7529,.7846;.7793,3.644,-.7703; 0.000000 1.381643 0.000000 2.076118 1.101650 0.000000 2.076075 1.101646 1.801489 0.000000 2.237627 1.528548 2.171544 2.171633 0.000000 3.053722 2.541309 3.407594 2.693749 1.401215 0.000000 3.056533 2.541554 2.692794 3.407048 1.401250 2.418077 0.000000 4.250263 3.823092 4.567984 4.064956 2.421835 1.392751 2.787396 0.000000 3.176392 2.736159 3.730794 2.484389 2.157022 1.086763 3.402976 2.154137 0.000000 4.252165 3.823105 4.064243 4.567376 2.421656 2.787113 1.392693 2.410641 3.873833 0.000000 3.181322 2.736688 2.482777 3.729964 2.157114 3.402992 1.086723 3.874076 4.300645 2.154095 0.000000 4.761502 4.347860 4.852478 4.852466 2.820105 2.433874 2.434065 1.403804 3.416879 1.403913 3.417030 0.000000 5.062761 4.688666 5.511013 4.756739 3.404039 2.148446 3.874557 1.087186 2.474644 3.397902 4.961215 2.157154 0.000000 5.065801 4.688858 4.755850 5.510255 3.403943 3.874321 2.148410 3.397859 4.961019 1.087232 2.474624 2.157179 4.299092 0.000000 6.227843 5.856817 6.333164 6.333206 4.328748 3.817930 3.817879 2.533923 4.686999 2.533759 4.686810 1.509121 2.734683 2.734200 0.000000 6.600851 6.345838 6.730367 6.963390 4.847048 4.566824 4.071702 3.398343 5.508829 2.698971 4.768540 2.164706 3.718389 2.494052 1.094887 0.000000 6.882694 6.317238 6.705907 6.707537 4.809103 4.305302 4.300543 3.058880 5.134706 3.052107 5.127489 2.157874 3.170074 3.158174 1.098146 1.765843 0.000000 6.603086 6.346080 6.963570 6.729237 4.847241 4.069820 4.569048 2.695970 4.765672 3.401093 5.511885 2.164846 2.488277 3.722545 1.094852 1.776237 1.766043 0.000000 4.4707449 0.9961454 0.8744936 -10.19970 -10.19401 -10.19400 -10.18553 -1.01354 -0.86413 -0.78438 -0.75217 -0.70644 -0.64311 -0.61583 -0.57965 -0.50731 -0.48481 -0.46687 -0.44234 -0.43167 -0.42579 -0.42242 -0.41481 -0.38489 -0.36516 -0.35720 -0.34482 -0.30988 -0.27610 -0.25724 -0.24422 -0.01043 -0.00869 0.09623 0.11493 0.12807 0.12933 0.14007 0.16380 0.18127 0.18386 0.18758 0.19406 0.20593 0.22321 0.25795 0.32391 0.32744 0.33594 0.34082 0.47277 0.50002 0.50188 0.50383 0.52065 0.53256 0.55008 0.58111 0.58672 0.58819 0.59281 0.61629 0.62776 0.64373 0.67850 0.68331 0.70939 0.73062 0.74256 0.78467 0.78917 0.81903 0.83719 0.84404 0.86472 0.86787 0.86841 0.88282 0.90655 0.91663 0.94752 0.96196 0.99148 1.00470 1.00582 1.08434 1.08955 1.12289 1.16012 1.17112 1.18446 1.24809 1.25320 1.30818 1.38064 1.41352 1.43871 1.44000 1.46083 1.47163 1.50538 1.59846 1.69741 1.71877 1.76314 1.78981 1.80530 1.83509 1.83584 1.89159 1.90320 1.90742 1.96903 2.00929 2.04386 2.04493 2.08445 2.11924 2.14477 2.14498 2.17236 2.22713 2.23938 2.28924 2.28987 2.31138 2.33676 2.35095 2.40334 2.44702 2.53594 2.59303 2.59546 2.65214 2.74518 2.76496 2.78785 2.80278 2.83421 2.91966 3.06433 3.39604 3.61333 4.08630 4.10819 4.14498 4.23494 4.30468 4.32191 4.45399 4.71910 -19.15578 -10.23879 -10.21129 -10.20729 -10.19911 -10.19910 -10.19425 -10.19424 -10.18556 -0.96699 -0.86118 -0.77933 -0.75137 -0.70051 -0.63541 -0.61487 -0.57722 -0.49878 -0.48304 -0.46050 -0.42890 -0.42511 -0.42321 -0.41902 -0.40039 -0.38410 -0.35609 -0.34980 -0.34402 -0.26226 -0.25048 -0.24991 -0.12790 -0.00652 -0.00246 0.09762 0.11561 0.12962 0.13053 0.14112 0.16422 0.18333 0.18421 0.19076 0.19487 0.21071 0.22529 0.26159 0.32480 0.32845 0.33666 0.34353 0.47368 0.50080 0.50295 0.50618 0.52327 0.53554 0.55258 0.58445 0.58807 0.58921 0.59373 0.61736 0.62867 0.64472 0.68519 0.68899 0.71362 0.73106 0.74364 0.78963 0.79068 0.82060 0.83752 0.85608 0.86688 0.87017 0.87195 0.88778 0.90669 0.91817 0.95297 0.96792 0.99238 1.00876 1.04345 1.09101 1.09453 1.12925 1.16136 1.17310 1.18480 1.25503 1.25692 1.31718 1.38309 1.41685 1.44066 1.44228 1.46229 1.47389 1.50616 1.61673 1.71138 1.73732 1.77210 1.79421 1.80764 1.83918 1.85898 1.89338 1.90495 1.91444 1.96985 2.01698 2.04768 2.05405 2.09057 2.12109 2.14643 2.16234 2.17986 2.23306 2.24188 2.29185 2.29217 2.31263 2.33840 2.35304 2.40623 2.45025 2.55084 2.59674 2.59959 2.65384 2.74611 2.77306 2.78846 2.80538 2.84174 2.92467 3.06594 3.39745 3.64519 4.08713 4.10872 4.14741 4.23586 4.30544 4.32240 4.45563 4.72074 0.0103 2.7405 1.9807 3.3814 -47.4033 -52.2750 -56.6427 -0.0957 -0.1969 -6.6309 4.7037 -0.1680 -4.5357 -0.0957 -0.1969 -6.6309 -3.6166 17.0319 -1.3650 -1.2965 -2.3164 -0.2778 -1.5592 0.0620 15.9794 -0.5402 -291.8135 -1330.9139 -111.9430 13.5002 3.2971 14.4005 -38.3835 5.3872 7.2159 -260.7050 -76.0929 -250.5736 -2.9278 1.8762 5.5735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:.0687,-2.9249,-.899;.1192,-2.552,.4298;-.7457,-2.9123,1.01;1.0528,-2.8608,.9272;.0696,-1.03,.2991;1.251,-.2973,.1273;-1.1623,-.3656,.2426;1.2007,1.0851,-.0336;2.2083,-.8116,.1323;-1.2053,1.017,.0814;-2.0843,-.9329,.3374;-.0263,1.766,-.0555;2.1252,1.6457,-.1488;-2.1666,1.5245,.0564;-.0759,3.2675,-.1995;-.9944,3.5922,-.6993;-.0507,3.7546,.7845;.7788,3.6442,-.7709; 0.000000 1.381079 0.000000 2.075564 1.102042 0.000000 2.075520 1.102027 1.801172 0.000000 2.241892 1.528423 2.170969 2.170990 0.000000 3.058666 2.540905 3.406465 2.692716 1.400726 0.000000 3.060871 2.541220 2.692268 3.406115 1.400751 2.416930 0.000000 4.255684 3.822750 4.566968 4.063935 2.421580 1.392669 2.786495 0.000000 3.179186 2.735272 3.729491 2.483145 2.156291 1.086778 3.401731 2.154184 0.000000 4.257157 3.822808 4.063631 4.566432 2.421389 2.786196 1.392615 2.409780 3.872917 0.000000 3.183123 2.735968 2.482417 3.729133 2.156401 3.401764 1.086735 3.873174 4.299191 2.154122 0.000000 4.767042 4.347595 4.851689 4.851508 2.819984 2.433450 2.433657 1.403395 3.416512 1.403510 3.416660 0.000000 5.067810 4.688293 5.510048 4.755718 3.403798 2.148472 3.873747 1.087281 2.474820 3.397164 4.960396 2.156836 0.000000 5.070233 4.688583 4.755414 5.509500 3.403709 3.873494 2.148468 3.397100 4.960188 1.087327 2.474812 2.156834 4.298432 0.000000 6.233519 5.856744 6.332605 6.332478 4.328823 3.817781 3.817724 2.533824 4.686957 2.533637 4.686727 1.509298 2.734542 2.733965 0.000000 6.606307 6.345629 6.729981 6.962668 4.847067 4.566563 4.071799 3.398154 5.508469 2.699218 4.768572 2.164984 3.718053 2.494098 1.094958 0.000000 6.889393 6.318829 6.706763 6.708292 4.810630 4.306231 4.301689 3.059606 5.136016 3.053117 5.129090 2.158880 3.170604 3.159144 1.098194 1.765995 0.000000 6.608653 6.345898 6.963028 6.728630 4.847310 4.070071 4.568720 2.696423 4.765963 3.400779 5.511384 2.165134 2.488756 3.721926 1.094930 1.775374 1.766187 0.000000 4.4748551 0.9951580 0.8737857 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= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. 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= 153 RedAO= T EigKep= 4.42D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. 1 0.7546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C H H C C C C H C H C H H C H H H 17 13 1 1 13 13 13 13 1 13 1 13 1 1 13 1 1 1 0.09189 -0.02131 0.00564 0.00562 0.05859 0.00342 0.00342 -0.00195 -0.00040 -0.00192 -0.00039 0.00624 0.00056 0.00056 -0.00139 0.00047 0.00203 0.00044 -55.70332 -23.95754 25.22750 25.14136 65.86290 3.84301 3.84834 -2.19049 -1.76659 -2.16204 -1.75189 7.01421 2.51922 2.52407 -1.56493 2.09896 9.06745 1.98495 -19.87633 -8.54865 9.00180 8.97106 23.50152 1.37128 1.37318 -0.78162 -0.63036 -0.77147 -0.62512 2.50284 0.89892 0.90065 -0.55841 0.74896 3.23549 0.70828 -18.58063 -7.99138 8.41499 8.38625 21.96950 1.28189 1.28367 -0.73067 -0.58927 -0.72118 -0.58437 2.33969 0.84032 0.84194 -0.52200 0.70014 3.02458 0.66211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -1.556466 -0.046439 -0.004058 -0.001519 -0.070525 -0.023129 -0.020148 0.006116 0.005686 0.006295 0.005611 -0.032211 0.000125 0.000132 -0.002045 -0.000511 -0.001187 -0.000638 2.988800 0.028620 -0.010355 -0.010386 0.141742 -0.021269 -0.021990 0.015701 -0.001779 0.015518 -0.002090 -0.025201 0.001887 0.001789 0.001323 0.001457 0.001642 0.001548 -1.432334 0.017820 0.014413 0.011906 -0.071217 0.044398 0.042137 -0.021818 -0.003906 -0.021814 -0.003521 0.057412 -0.002011 -0.001921 0.000722 -0.000945 -0.000455 -0.000910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.163678 -0.001966 0.000443 -0.000045 -0.002011 0.006979 -0.007164 0.000466 0.002990 -0.001736 -0.002294 0.000278 0.000711 -0.000800 -0.000068 -0.000885 -0.000051 0.000735 0.026877 0.002816 -0.013017 0.014491 -0.002547 -0.007331 0.013700 -0.001663 0.001477 -0.000588 -0.002509 0.004007 0.000361 -0.000571 0.000117 0.000187 0.000005 -0.000192 -0.732426 0.004130 -0.000776 0.000036 0.086207 -0.002066 -0.000927 -0.007682 0.002616 -0.007609 0.002736 0.010091 0.000092 0.000136 0.000565 -0.000324 0.000795 -0.000399 0.9986 0.0288 -0.044 0.0388 0.1605 0.9863 -0.0355 0.9866 -0.1592 -1.5624 -1.5505 3.1129 113.052 112.193 -225.245 40.34 40.033 -80.373 37.71 37.423 -75.134 1 O 17 0.9986 0.0286 -0.0455 0.0522 -0.3167 0.9471 -0.0127 0.9481 0.3177 -0.0466 0.0166 0.03 -6.256 2.227 4.03 -2.232 0.795 1.438 -2.087 0.743 1.344 2 C 13 0.8859 -0.0909 0.4548 0.0679 0.9955 0.0668 -0.4588 -0.0283 0.8881 -0.0108 -0.0104 0.0212 -5.755 -5.537 11.292 -2.054 -1.976 4.029 -1.92 -1.847 3.767 3 H 1 0.8342 0.142 -0.5329 -0.1197 0.9899 0.0763 0.5384 2.0E-4 0.8427 -0.0108 -0.0104 0.0212 -5.754 -5.537 11.292 -2.053 -1.976 4.029 -1.919 -1.847 3.766 4 H 1 0.0552 -0.3327 0.9414 0.9984 0.0291 -0.0483 -0.0113 0.9426 0.3338 -0.1018 -0.0705 0.1723 -13.665 -9.455 23.12 -4.876 -3.374 8.25 -4.558 -3.154 7.712 5 C 13 0.768 -0.6378 0.0584 0.6309 0.769 0.1032 -0.1107 -0.0424 0.9929 -0.0295 -0.0158 0.0453 -3.956 -2.123 6.079 -1.412 -0.758 2.169 -1.32 -0.708 2.028 6 C 13 0.7202 0.6816 -0.1291 -0.6615 0.7308 0.1683 0.2091 -0.0358 0.9772 -0.0294 -0.0157 0.0451 -3.943 -2.109 6.052 -1.407 -0.753 2.16 -1.315 -0.704 2.019 7 C 13 0.0522 0.1919 0.98 0.9962 -0.0788 -0.0376 0.07 0.9783 -0.1952 -0.0234 0.0061 0.0173 -3.141 0.824 2.317 -1.121 0.294 0.827 -1.048 0.275 0.773 8 C 13 0.0469 -0.5802 0.8132 -0.414 0.7295 0.5444 0.909 0.3622 0.206 -0.0057 -0.0015 0.0072 -3.034 -0.814 3.848 -1.083 -0.29 1.373 -1.012 -0.271 1.284 9 H 1 0.0308 0.1934 0.9806 0.9891 0.1355 -0.0578 -0.1441 0.9717 -0.1872 -0.0233 0.0061 0.0172 -3.131 0.817 2.314 -1.117 0.292 0.826 -1.044 0.273 0.772 10 C 13 0.0626 -0.5803 0.812 0.4198 0.7534 0.506 0.9054 -0.3092 -0.2908 -0.0057 -0.0015 0.0072 -3.025 -0.817 3.842 -1.079 -0.291 1.371 -1.009 -0.272 1.281 11 H 1 0.9985 0.0284 -0.0477 -0.0338 0.9925 -0.1179 0.044 0.1193 0.9919 -0.0324 -0.0264 0.0588 -4.347 -3.544 7.891 -1.551 -1.265 2.816 -1.45 -1.182 2.632 12 C 13 -0.1643 0.0066 0.9864 0.9262 -0.3428 0.1566 0.3392 0.9394 0.0502 -0.0021 -1.0E-4 0.0021 -1.105 -0.041 1.146 -0.394 -0.015 0.409 -0.369 -0.014 0.382 13 H 1 0.2572 0.0192 0.9662 0.8844 0.3983 -0.2434 -0.3895 0.917 0.0855 -0.0021 -1.0E-4 0.0021 -1.105 -0.038 1.142 -0.394 -0.014 0.408 -0.368 -0.013 0.381 14 H 1 0.9985 0.0282 -0.0478 0.0555 -0.5145 0.8557 5.0E-4 0.857 0.5152 -0.0021 4.0E-4 0.0017 -0.275 0.052 0.223 -0.098 0.019 0.08 -0.092 0.017 0.074 15 C 13 -0.357 -0.0055 0.9341 0.863 0.3808 0.3321 -0.3576 0.9246 -0.1312 -0.001 -8.0E-4 0.0018 -0.542 -0.443 0.984 -0.193 -0.158 0.351 -0.181 -0.148 0.328 16 H 1 0.9989 0.0288 -0.0382 0.0454 -0.3176 0.9471 -0.0151 0.9478 0.3185 -0.0012 -7.0E-4 0.0019 -0.634 -0.385 1.019 -0.226 -0.137 0.364 -0.212 -0.128 0.34 17 H 1 4.04506012e-03 1.07820875e+00 7.79278049e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 1 1 6 6 6 6 1 6 1 6 1 1 6 1 1 1 0.000026691 -0.000232230 0.000361855 -0.000045444 0.000368440 -0.000959992 -0.000101425 -0.000060982 0.000137418 0.000113557 -0.000049531 0.000128399 -0.000006643 0.000145271 0.000190360 -0.000361318 0.000045145 0.000189119 0.000383604 0.000060285 0.000142045 -0.000324766 -0.000017595 0.000019378 -0.000035879 -0.000052562 -0.000052822 0.000316168 -0.000003398 -0.000016796 0.000032679 -0.000047375 -0.000070760 0.000013658 -0.000355959 -0.000043744 0.000032246 0.000038788 -0.000030128 -0.000036013 0.000040205 -0.000041627 0.000002879 -0.000070698 0.000186614 0.000035615 0.000053801 -0.000079694 -0.000004035 0.000084066 0.000014278 -0.000041574 0.000054331 -0.000073901 0.000959992 0.000198730 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7545 open 1 1 1 -385.438270162407 -385.438273430864 -0.000003268457 -385.438273541906 -0.000000111042 -385.438273633847 -0.000000091942 -385.438273652659 -0.000000018812 -385.438273658220 -0.000000005561 -385.438273658959 -0.000000000738 -385.438273659134 -0.000000000175 -385.438273659228 -0.000000000094 -385.438273659260 -0.000000000032 -385.438273659260 0.000000000000 -385.438273659267 -0.000000000007 -385.438273659 12 0.7545 3.817744792217e+02 -1.708826015106e+03 5.348710303044e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=144651916. IVT= 341083 IEndB= 341083 NGot= 5502926848 MDV= 5363782024 LenX= 5363782024 LenY= 5363758174 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7545 (Enter /mnt/data/applications/G09/g09/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C H H C C C C H C H C H H C H H H 17 13 1 1 13 13 13 13 1 13 1 13 1 1 13 1 1 1 0.09202 -0.02150 0.00573 0.00571 0.05867 0.00330 0.00330 -0.00182 -0.00037 -0.00180 -0.00037 0.00605 0.00056 0.00056 -0.00135 0.00046 0.00198 0.00043 -55.78422 -24.17365 25.63221 25.53961 65.95676 3.70879 3.70976 -2.04698 -1.67372 -2.02439 -1.66045 6.80662 2.49294 2.49661 -1.51549 2.03802 8.83171 1.93220 -19.90519 -8.62576 9.14621 9.11317 23.53501 1.32339 1.32374 -0.73041 -0.59723 -0.72235 -0.59249 2.42877 0.88954 0.89085 -0.54076 0.72722 3.15137 0.68946 -18.60761 -8.06346 8.54998 8.51910 22.00081 1.23712 1.23744 -0.68280 -0.55829 -0.67526 -0.55387 2.27044 0.83155 0.83278 -0.50551 0.67981 2.94594 0.64451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -1.558719 -0.046457 -0.004045 -0.001482 -0.070937 -0.022455 -0.019506 0.005799 0.005617 0.005993 0.005553 -0.031379 0.000124 0.000134 -0.002012 -0.000510 -0.001168 -0.000634 2.983996 0.028386 -0.010405 -0.010429 0.141590 -0.020562 -0.021297 0.015426 -0.001716 0.015253 -0.002032 -0.024429 0.001872 0.001774 0.001325 0.001446 0.001622 0.001535 -1.425277 0.018070 0.014450 0.011911 -0.070653 0.043017 0.040803 -0.021225 -0.003902 -0.021246 -0.003521 0.055808 -0.001997 -0.001907 0.000687 -0.000936 -0.000454 -0.000901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.164952 -0.001947 0.000406 0.000007 -0.002013 0.007040 -0.007244 0.000495 0.003064 -0.001756 -0.002380 0.000268 0.000741 -0.000827 -0.000068 -0.000869 -0.000050 0.000720 0.028131 0.002856 -0.013024 0.014508 -0.002477 -0.007395 0.013548 -0.001622 0.001463 -0.000545 -0.002491 0.003890 0.000358 -0.000565 0.000113 0.000183 0.000005 -0.000189 -0.760469 0.004257 -0.000669 0.000141 0.085931 -0.002346 -0.001173 -0.007599 0.002602 -0.007511 0.002734 0.009853 0.000094 0.000141 0.000564 -0.000318 0.000781 -0.000392 0.9986 0.0287 -0.0449 0.0395 0.1666 0.9852 -0.0358 0.9856 -0.1652 -1.5647 -1.5527 3.1175 113.222 112.355 -225.577 40.401 40.091 -80.491 37.767 37.477 -75.244 1 O 17 0.9985 0.0285 -0.046 0.0529 -0.3344 0.9409 -0.0115 0.942 0.3355 -0.0466 0.0167 0.0299 -6.259 2.243 4.016 -2.233 0.8 1.433 -2.088 0.748 1.34 2 C 13 0.8802 -0.1493 0.4505 0.1215 0.9885 0.0902 -0.4587 -0.0247 0.8882 -0.0108 -0.0104 0.0212 -5.751 -5.557 11.309 -2.052 -1.983 4.035 -1.918 -1.854 3.772 3 H 1 0.8253 0.1976 -0.529 -0.1685 0.9803 0.1033 0.5389 0.0039 0.8423 -0.0108 -0.0104 0.0212 -5.751 -5.557 11.308 -2.052 -1.983 4.035 -1.918 -1.854 3.772 4 H 1 0.055 -0.3328 0.9414 0.9984 0.0289 -0.0481 -0.0112 0.9426 0.3338 -0.1012 -0.0709 0.172 -13.576 -9.511 23.087 -4.844 -3.394 8.238 -4.529 -3.172 7.701 5 C 13 0.7688 -0.6368 0.0583 0.6289 0.7695 0.111 -0.1156 -0.0487 0.9921 -0.0288 -0.0151 0.044 -3.871 -2.032 5.903 -1.381 -0.725 2.107 -1.291 -0.678 1.969 6 C 13 0.7215 0.6802 -0.1291 -0.6586 0.7318 0.1751 0.2136 -0.0413 0.9761 -0.0288 -0.0151 0.0438 -3.859 -2.021 5.88 -1.377 -0.721 2.098 -1.287 -0.674 1.961 7 C 13 0.0522 0.194 0.9796 0.9961 -0.0807 -0.0371 0.0718 0.9777 -0.1974 -0.0228 0.0058 0.017 -3.062 0.781 2.281 -1.093 0.279 0.814 -1.021 0.26 0.761 8 C 13 0.0514 -0.5779 0.8145 -0.4214 0.7269 0.5423 0.9054 0.3711 0.2062 -0.0057 -0.0016 0.0072 -3.017 -0.828 3.845 -1.077 -0.295 1.372 -1.007 -0.276 1.283 9 H 1 0.0305 0.1951 0.9803 0.9888 0.1373 -0.0581 -0.1459 0.9711 -0.1887 -0.0228 0.0058 0.017 -3.054 0.776 2.278 -1.09 0.277 0.813 -1.019 0.259 0.76 10 C 13 0.0582 -0.5782 0.8138 0.4276 0.7511 0.503 0.9021 -0.3187 -0.2909 -0.0056 -0.0016 0.0072 -3.01 -0.83 3.84 -1.074 -0.296 1.37 -1.004 -0.277 1.281 11 H 1 0.9985 0.0284 -0.0477 -0.0338 0.9924 -0.1185 0.0439 0.1199 0.9918 -0.0316 -0.0256 0.0572 -4.235 -3.437 7.672 -1.511 -1.226 2.738 -1.413 -1.147 2.559 12 C 13 -0.1643 0.0075 0.9864 0.9221 -0.3539 0.1563 0.3502 0.9353 0.0512 -0.0021 -1.0E-4 0.0022 -1.097 -0.053 1.15 -0.391 -0.019 0.41 -0.366 -0.018 0.384 13 H 1 0.2569 0.0199 0.9662 0.8802 0.4081 -0.2424 -0.3991 0.9127 0.0874 -0.0021 -1.0E-4 0.0021 -1.096 -0.05 1.147 -0.391 -0.018 0.409 -0.366 -0.017 0.382 14 H 1 0.9985 0.0283 -0.0477 0.0554 -0.5031 0.8625 -4.0E-4 0.8638 0.5039 -0.002 4.0E-4 0.0017 -0.271 0.049 0.222 -0.097 0.017 0.079 -0.09 0.016 0.074 15 C 13 -0.3568 -0.0055 0.9341 0.8641 0.378 0.3323 -0.3549 0.9258 -0.1301 -0.001 -8.0E-4 0.0018 -0.536 -0.437 0.973 -0.191 -0.156 0.347 -0.179 -0.146 0.325 16 H 1 0.9988 0.0288 -0.0386 0.0457 -0.3158 0.9477 -0.0151 0.9484 0.3167 -0.0012 -7.0E-4 0.0019 -0.624 -0.381 1.005 -0.223 -0.136 0.359 -0.208 -0.127 0.335 17 H 1 PT833.100S 2024-05-14T22:10:42.000 -10.19957 -10.19394 -10.19393 -10.18552 -1.01394 -0.86425 -0.78447 -0.75213 -0.70650 -0.64313 -0.61585 -0.57959 -0.50735 -0.48481 -0.46681 -0.44253 -0.43167 -0.42568 -0.42241 -0.41518 -0.38479 -0.36515 -0.35732 -0.34476 -0.31012 -0.27619 -0.25722 -0.24449 -0.01041 -0.00862 0.09623 0.11494 0.12817 0.12935 0.14009 0.16372 0.18139 0.18379 0.18796 0.19405 0.20625 0.22338 0.25802 0.32400 0.32762 0.33607 0.34098 0.47282 0.50023 0.50204 0.50390 0.52094 0.53267 0.55017 0.58130 0.58678 0.58838 0.59287 0.61639 0.62790 0.64376 0.67873 0.68359 0.70944 0.73050 0.74259 0.78441 0.78909 0.81921 0.83709 0.84382 0.86437 0.86797 0.86819 0.88282 0.90634 0.91660 0.94730 0.96182 0.99172 1.00440 1.00527 1.08366 1.08987 1.12251 1.16017 1.17111 1.18477 1.24813 1.25311 1.30993 1.38138 1.41405 1.43910 1.43971 1.45982 1.47229 1.50560 1.59849 1.69766 1.71850 1.76341 1.78979 1.80512 1.83449 1.83596 1.89190 1.90294 1.90731 1.96933 2.00890 2.04322 2.04557 2.08439 2.11952 2.14390 2.14494 2.17149 2.22686 2.23970 2.28948 2.29033 2.31154 2.33714 2.35113 2.40373 2.44712 2.53629 2.59387 2.59548 2.65290 2.74565 2.76591 2.78833 2.80315 2.83403 2.91967 3.06484 3.39699 3.61310 4.08655 4.10819 4.14490 4.23483 4.30478 4.32203 4.45402 4.71927 -19.15615 -10.23888 -10.21111 -10.20717 -10.19900 -10.19899 -10.19417 -10.19416 -10.18555 -0.96727 -0.86133 -0.77944 -0.75134 -0.70058 -0.63544 -0.61490 -0.57716 -0.49879 -0.48303 -0.46040 -0.42886 -0.42502 -0.42331 -0.41908 -0.40069 -0.38400 -0.35615 -0.34984 -0.34396 -0.26226 -0.25059 -0.24990 -0.12829 -0.00651 -0.00257 0.09763 0.11562 0.12964 0.13059 0.14113 0.16415 0.18341 0.18414 0.19110 0.19485 0.21113 0.22544 0.26169 0.32489 0.32863 0.33679 0.34371 0.47374 0.50100 0.50310 0.50623 0.52357 0.53562 0.55266 0.58459 0.58817 0.58937 0.59377 0.61745 0.62879 0.64473 0.68541 0.68941 0.71359 0.73094 0.74366 0.78937 0.79060 0.82078 0.83742 0.85595 0.86675 0.86973 0.87188 0.88772 0.90649 0.91814 0.95287 0.96774 0.99261 1.00848 1.04321 1.09046 1.09485 1.12876 1.16139 1.17305 1.18511 1.25491 1.25685 1.31892 1.38379 1.41742 1.44037 1.44262 1.46125 1.47449 1.50637 1.61680 1.71162 1.73695 1.77246 1.79441 1.80749 1.83931 1.85850 1.89371 1.90471 1.91410 1.97014 2.01702 2.04831 2.05337 2.09051 2.12134 2.14659 2.16119 2.17896 2.23262 2.24217 2.29226 2.29238 2.31277 2.33878 2.35324 2.40658 2.45036 2.55096 2.59674 2.60060 2.65458 2.74657 2.77406 2.78894 2.80575 2.84157 2.92465 3.06644 3.39839 3.64503 4.08737 4.10871 4.14731 4.23575 4.30554 4.32251 4.45565 4.72090 4.32049946e-03 1.07606213e+00 7.74860564e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0110 2.7351 1.9695 3.3704 -47.4206 -52.3010 -56.6354 -0.0981 -0.1966 -6.6209 4.6984 -0.1820 -4.5164 -0.0981 -0.1966 -6.6209 -3.6144 17.1893 -1.4295 -1.2890 -2.3047 -0.3116 -1.5553 0.0768 15.9654 -0.5368 -291.7422 -1332.5236 -111.8542 13.4891 3.2815 14.3666 -38.6873 5.3632 7.0350 -260.9442 -76.0549 -250.7697 -2.9692 1.8681 5.5682 0 -385.4382737 0.75447 0. 0.750016 5.504E-9 1.747E-5 3.4931623,-0.1353387,-3.3578237,-0.0729357,-0.1461715,-4.9224583 C01 [X(C8H9O1)] 0.0043205 1.0760621 0.7748606 0.000005929 -0.000004710 0.000044349 -0.000003153 -0.000052261 -0.000050203 -0.000004548 0.000016179 -0.000009719 0.000001570 0.000016720 -0.000004736 0.000002775 0.000026831 0.000013386 0.000022830 -0.000034051 0.000004025 -0.000020392 -0.000038437 -0.000001321 0.000025078 0.000023381 0.000003005 0.000004175 0.000009455 0.000006230 -0.000024740 0.000021840 -0.000004655 -0.000004118 0.000006469 -0.000006171 -0.000003450 0.000027851 0.000001892 -0.000005732 -0.000005687 0.000008223 0.000005741 -0.000007884 -0.000005482 -0.000001720 0.000009365 -0.000009941 -0.000002117 -0.000004330 0.000005441 -0.000002297 -0.000007632 -0.000003437 0.000004170 -0.000003099 0.000009115 112.08500000000001 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:.0687,-2.9249,-.899;.1192,-2.552,.4298;-.7457,-2.9123,1.01;1.0528,-2.8608,.9272;.0696,-1.03,.2991;1.251,-.2973,.1273;-1.1623,-.3656,.2426;1.2007,1.0851,-.0336;2.2083,-.8117,.1323;-1.2053,1.017,.0814;-2.0843,-.9329,.3374;-.0263,1.766,-.0555;2.1252,1.6457,-.1488;-2.1666,1.5245,.0564;-.0759,3.2675,-.1995;-.9944,3.5922,-.6993;-.0507,3.7546,.7845;.7788,3.6442,-.7709; Gaussian 09 GINC-KIMIK2183 EGARCIAP Opt freq EM64L-G09RevD.01 UB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:.0687,-2.9249,-.899;.1192,-2.552,.4298;-.7457,-2.9123,1.01;1.0528,-2.8608,.9272;.0696,-1.03,.2991;1.251,-.2973,.1273;-1.1623,-.3656,.2426;1.2007,1.0851,-.0336;2.2083,-.8116,.1323;-1.2053,1.017,.0814;-2.0843,-.9329,.3374;-.0263,1.766,-.0555;2.1252,1.6457,-.1488;-2.1666,1.5245,.0564;-.0759,3.2675,-.1995;-.9944,3.5922,-.6993;-.0507,3.7546,.7845;.7788,3.6442,-.7709; Opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-72666.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 2 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 1.3811 1.102 1.102 1.5284 1.4007 1.4008 1.3927 1.0868 1.3926 1.0867 1.4034 1.0873 1.4035 1.0873 1.5093 1.095 1.0982 1.0949 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 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 112.9325 112.9298 100.6832 109.6116 110.1874 110.1899 120.2659 120.289 119.25 120.1993 119.6571 120.1394 120.1857 119.6686 120.1415 120.9896 119.5641 119.4457 121.0023 119.5647 119.4324 118.3013 120.8569 120.834 111.479 110.792 111.4928 107.2652 108.3316 107.284 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 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 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 -87.3424 87.545 153.1963 -31.9162 32.1167 -152.9958 177.985 -2.7525 3.0446 -177.6928 -177.988 2.7539 -3.0488 177.6931 -1.353 178.9405 179.388 -0.3185 1.3622 -178.9329 -179.3833 0.3217 -0.3581 178.6368 179.3487 -1.6564 0.3535 -178.6417 -179.3519 1.653 150.6927 -89.9291 29.4818 -30.3379 89.0403 -151.5488 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 Berny optimization. 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. 0.00012 0.00148 0.01439 0.01646 0.01723 0.01976 0.02116 0.02314 0.02486 0.02671 0.02713 0.05839 0.06078 0.06661 0.09162 0.11773 0.11784 0.12260 0.12476 0.12725 0.13243 0.14285 0.14842 0.15042 0.15121 0.17564 0.18664 0.18883 0.19422 0.20144 0.28785 0.29740 0.30743 0.31632 0.31817 0.33330 0.34048 0.34714 0.35721 0.36043 0.36077 0.36205 0.38477 0.41999 0.42005 0.46247 0.46538 0.50916 Angle between quadratic step and forces= 86.75 degrees. 1 2 3 0.00252660 0.00000776 0.00000000 0.00000750 0.00000001 0.00000001 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 A30 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 2.60986 2.08256 2.08253 2.88830 2.64699 2.64704 2.63176 2.05371 2.63166 2.05363 2.65203 2.05466 2.65225 2.05475 2.85216 2.06917 2.07529 2.06912 1.97104 1.97100 1.75725 1.91308 1.92313 1.92318 2.09904 2.09944 2.08131 2.09787 2.08841 2.09683 2.09764 2.08861 2.09687 2.11167 2.08679 2.08472 2.11189 2.08680 2.08449 2.06475 2.10935 2.10895 1.94568 1.93369 1.94592 1.87213 1.89074 1.87246 -1.52441 1.52795 2.67378 -0.55704 0.56054 -2.67028 3.10642 -0.04804 0.05314 -3.10133 -3.10648 0.04806 -0.05321 3.10133 -0.02362 3.12310 3.13091 -0.00556 0.02377 -3.12297 -3.13083 0.00562 -0.00625 3.11780 3.13022 -0.02891 0.00617 -3.11789 -3.13028 0.02885 2.63008 -1.56956 0.51456 -0.52950 1.55405 -2.64502 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 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 -0.00020 -0.00001 -0.00001 0.00018 0.00006 -0.00004 0.00001 -0.00001 0.00013 -0.00001 0.00011 -0.00002 -0.00003 -0.00003 -0.00001 -0.00005 -0.00002 0.00003 0.00002 0.00001 0.00034 0.00012 -0.00025 -0.00026 0.00003 -0.00008 0.00006 -0.00005 0.00010 -0.00005 -0.00003 0.00010 -0.00007 0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00004 -0.00001 -0.00019 0.00020 0.00007 -0.00007 -0.00009 0.00015 0.00011 -0.00016 -0.00069 -0.00044 -0.00079 -0.00054 -0.00060 -0.00036 0.00027 0.00018 0.00004 -0.00006 -0.00027 -0.00020 -0.00003 0.00004 -0.00002 -0.00003 0.00007 0.00007 0.00000 0.00002 -0.00007 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00005 -0.00001 0.00002 0.00731 0.00749 0.00718 0.00728 0.00746 0.00716 -0.00020 -0.00001 -0.00001 0.00018 0.00006 -0.00004 0.00001 -0.00001 0.00013 -0.00001 0.00011 -0.00002 -0.00003 -0.00003 -0.00001 -0.00005 -0.00002 0.00003 0.00002 0.00001 0.00034 0.00012 -0.00025 -0.00026 0.00003 -0.00008 0.00006 -0.00005 0.00010 -0.00005 -0.00003 0.00010 -0.00007 0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00004 -0.00001 -0.00019 0.00020 0.00007 -0.00007 -0.00009 0.00015 0.00011 -0.00016 -0.00069 -0.00044 -0.00079 -0.00054 -0.00060 -0.00036 0.00027 0.00018 0.00004 -0.00006 -0.00027 -0.00020 -0.00003 0.00004 -0.00002 -0.00003 0.00007 0.00007 0.00000 0.00002 -0.00007 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00005 -0.00001 0.00002 0.00731 0.00749 0.00718 0.00728 0.00746 0.00716 2.60967 2.08255 2.08252 2.88848 2.64705 2.64699 2.63178 2.05371 2.63179 2.05363 2.65214 2.05465 2.65222 2.05472 2.85215 2.06912 2.07527 2.06915 1.97107 1.97101 1.75760 1.91320 1.92289 1.92291 2.09907 2.09936 2.08137 2.09783 2.08851 2.09678 2.09760 2.08871 2.09680 2.11168 2.08677 2.08473 2.11189 2.08675 2.08453 2.06474 2.10916 2.10915 1.94575 1.93361 1.94582 1.87228 1.89085 1.87230 -1.52510 1.52751 2.67299 -0.55759 0.55994 -2.67064 3.10670 -0.04786 0.05318 -3.10138 -3.10674 0.04786 -0.05324 3.10137 -0.02364 3.12307 3.13099 -0.00549 0.02377 -3.12294 -3.13089 0.00557 -0.00626 3.11777 3.13023 -0.02893 0.00619 -3.11784 -3.13029 0.02887 2.63739 -1.56207 0.52174 -0.52222 1.56151 -2.63787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.013057 0.002527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.175195e-08 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0118514126 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylButanoate 5.560700 1.925989 0.000000 1.381079 0.000000 2.075564 1.102042 0.000000 2.075520 1.102027 1.801172 0.000000 2.241892 1.528423 2.170969 2.170990 0.000000 3.058666 2.540905 3.406465 2.692716 1.400726 0.000000 3.060871 2.541220 2.692268 3.406115 1.400751 2.416930 0.000000 4.255684 3.822750 4.566968 4.063935 2.421580 1.392669 2.786495 0.000000 3.179186 2.735272 3.729491 2.483145 2.156291 1.086778 3.401731 2.154184 0.000000 4.257157 3.822808 4.063631 4.566432 2.421389 2.786196 1.392615 2.409780 3.872917 0.000000 3.183123 2.735968 2.482417 3.729133 2.156401 3.401764 1.086735 3.873174 4.299191 2.154122 0.000000 4.767042 4.347595 4.851689 4.851508 2.819984 2.433450 2.433657 1.403395 3.416512 1.403510 3.416660 0.000000 5.067810 4.688293 5.510048 4.755718 3.403798 2.148472 3.873747 1.087281 2.474820 3.397164 4.960396 2.156836 0.000000 5.070233 4.688583 4.755414 5.509500 3.403709 3.873494 2.148468 3.397100 4.960188 1.087327 2.474812 2.156834 4.298432 0.000000 6.233519 5.856744 6.332605 6.332478 4.328823 3.817781 3.817724 2.533824 4.686957 2.533637 4.686727 1.509298 2.734542 2.733965 0.000000 6.606307 6.345629 6.729981 6.962668 4.847067 4.566563 4.071799 3.398154 5.508469 2.699218 4.768572 2.164984 3.718053 2.494098 1.094958 0.000000 6.889393 6.318829 6.706763 6.708292 4.810630 4.306231 4.301689 3.059606 5.136016 3.053117 5.129090 2.158880 3.170604 3.159144 1.098194 1.765995 0.000000 6.608653 6.345898 6.963028 6.728630 4.847310 4.070071 4.568720 2.696423 4.765963 3.400779 5.511384 2.165134 2.488756 3.721926 1.094930 1.775374 1.766187 0.000000 4.4748551 0.9951580 0.8737857 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= 153 RedAO= T EigKep= 4.42D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. 1 open 1 1 1 -385.438273659263 -385.438273659 1 0.7545 3.817744796429e+02 -1.708826013711e+03 5.348710284882e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=144651916. IVT= 341083 IEndB= 341083 NGot= 5502926848 MDV= 5363782024 LenX= 5363782024 LenY= 5363758174 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7545 Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) 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= 5502926358 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 and R2 ints in memory in canonical form, NReq=145240594. 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.37D-14 1.75D-09 XBig12= 4.11D+02 1.39D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.37D-14 1.75D-09 XBig12= 5.76D+01 1.46D+00. 54 vectors produced by pass 2 Test12= 1.37D-14 1.75D-09 XBig12= 1.39D+00 2.55D-01. 54 vectors produced by pass 3 Test12= 1.37D-14 1.75D-09 XBig12= 1.07D-02 2.13D-02. 54 vectors produced by pass 4 Test12= 1.37D-14 1.75D-09 XBig12= 6.06D-05 9.63D-04. 54 vectors produced by pass 5 Test12= 1.37D-14 1.75D-09 XBig12= 2.21D-07 4.29D-05. 31 vectors produced by pass 6 Test12= 1.37D-14 1.75D-09 XBig12= 6.84D-10 2.50D-06. 5 vectors produced by pass 7 Test12= 1.37D-14 1.75D-09 XBig12= 2.46D-12 2.11D-07. 2 vectors produced by pass 8 Test12= 1.37D-14 1.75D-09 XBig12= 6.86D-15 9.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 362 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.349 -1.882 171.849 -2.650 -1.531 53.853 145.428 -1.527 199.724 -3.590 1.479 71.695 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C H H C C C C H C H C H H C H H H 17 13 1 1 13 13 13 13 1 13 1 13 1 1 13 1 1 1 0.09202 -0.02150 0.00573 0.00571 0.05867 0.00330 0.00330 -0.00182 -0.00037 -0.00180 -0.00037 0.00605 0.00056 0.00056 -0.00135 0.00046 0.00198 0.00043 -55.78420 -24.17363 25.63206 25.53973 65.95678 3.70877 3.70975 -2.04698 -1.67372 -2.02439 -1.66045 6.80664 2.49293 2.49661 -1.51550 2.03803 8.83172 1.93220 -19.90519 -8.62575 9.14615 9.11321 23.53502 1.32338 1.32373 -0.73041 -0.59722 -0.72235 -0.59249 2.42878 0.88954 0.89085 -0.54077 0.72722 3.15138 0.68946 -18.60761 -8.06346 8.54993 8.51914 22.00082 1.23711 1.23744 -0.68280 -0.55829 -0.67526 -0.55387 2.27045 0.83155 0.83278 -0.50552 0.67981 2.94594 0.64451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -1.558719 -0.046457 -0.004045 -0.001482 -0.070937 -0.022455 -0.019506 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