Gaussian 09 GINC-KIMIK2176 EGARCIAP Opt freq EM64L-G09RevD.01 22-Apr-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=methylpropanoate,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-47456.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylpropanoate,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=136,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=136/2 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=136,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=136/2 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 0.01373 0.01498 0.02046 0.02086 0.02096 0.02123 0.02133 0.02143 0.02386 0.06893 0.07162 0.07191 0.08209 0.14066 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16031 0.16239 0.17301 0.21991 0.23008 0.24263 0.24910 0.24996 0.29687 0.31565 0.33469 0.33501 0.33939 0.34256 0.34266 0.35137 0.35191 0.35197 0.35219 0.41515 0.41787 0.45176 0.45915 0.46120 0.47444 0.49608 -1.73735263e-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 2.60997 2.08248 2.08246 2.88832 2.64708 2.64713 2.63178 2.05371 2.63167 2.05363 2.65211 2.05465 2.65232 2.05473 2.85213 2.06916 2.07528 2.06910 1.97110 1.97105 1.75674 1.91323 1.92324 1.92329 2.09902 2.09941 2.08135 2.09784 2.08846 2.09681 2.09760 2.08866 2.09685 2.11167 2.08678 2.08473 2.11189 2.08679 2.08450 2.06477 2.10934 2.10894 1.94566 1.93358 1.94590 1.87213 1.89089 1.87246 -1.52432 1.52798 2.67404 -0.55684 0.56047 -2.67041 3.10648 -0.04821 0.05326 -3.10143 -3.10654 0.04824 -0.05334 3.10144 -0.02368 3.12297 3.13108 -0.00546 0.02384 -3.12283 -3.13100 0.00552 -0.00625 3.11778 3.13029 -0.02887 0.00616 -3.11787 -3.13036 0.02880 2.63017 -1.56956 0.51447 -0.52944 1.55402 -2.64514 -0.00004 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00002 -0.00002 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 -0.00007 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 -0.00001 0.00001 -0.00004 -0.00004 0.00027 -0.00003 -0.00007 -0.00008 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00011 0.00005 -0.00018 -0.00001 -0.00005 0.00012 0.00026 0.00009 0.00010 -0.00008 -0.00026 -0.00008 -0.00009 0.00008 -0.00005 -0.00014 0.00013 0.00004 0.00004 0.00014 -0.00013 -0.00004 -0.00001 0.00000 0.00008 0.00009 0.00001 0.00001 -0.00008 -0.00009 0.00001 0.00004 0.00005 0.00002 0.00004 0.00006 -0.00005 -0.00003 -0.00002 0.00008 0.00001 0.00001 0.00005 -0.00001 0.00005 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00006 0.00010 -0.00013 -0.00012 0.00001 -0.00003 0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00009 -0.00002 -0.00016 -0.00009 -0.00017 -0.00011 -0.00013 -0.00006 -0.00005 0.00008 -0.00011 0.00002 0.00005 -0.00009 0.00012 -0.00002 0.00005 0.00013 -0.00008 0.00000 -0.00006 -0.00014 0.00008 0.00000 0.00001 -0.00001 -0.00007 -0.00009 -0.00001 0.00001 0.00008 0.00010 0.00020 0.00015 0.00009 0.00018 0.00013 0.00007 -0.00012 0.00000 0.00000 0.00008 0.00002 0.00002 0.00006 0.00000 0.00006 0.00000 0.00004 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00033 0.00007 -0.00020 -0.00020 0.00001 -0.00003 0.00004 -0.00003 0.00007 -0.00004 -0.00002 0.00006 -0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00006 -0.00001 -0.00027 -0.00004 -0.00035 -0.00012 -0.00018 0.00005 0.00021 0.00017 -0.00001 -0.00006 -0.00020 -0.00017 0.00002 0.00005 0.00000 -0.00001 0.00005 0.00004 -0.00002 -0.00001 -0.00005 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00021 0.00018 0.00014 0.00020 0.00017 0.00013 2.60985 2.08248 2.08246 2.88840 2.64710 2.64714 2.63184 2.05371 2.63173 2.05363 2.65215 2.05462 2.65236 2.05471 2.85212 2.06915 2.07526 2.06910 1.97109 1.97104 1.75707 1.91330 1.92304 1.92310 2.09902 2.09939 2.08139 2.09781 2.08853 2.09677 2.09758 2.08872 2.09681 2.11167 2.08676 2.08474 2.11189 2.08677 2.08452 2.06477 2.10934 2.10895 1.94566 1.93354 1.94590 1.87213 1.89095 1.87245 -1.52459 1.52794 2.67369 -0.55696 0.56030 -2.67036 3.10670 -0.04804 0.05325 -3.10149 -3.10674 0.04806 -0.05332 3.10149 -0.02368 3.12296 3.13112 -0.00542 0.02382 -3.12284 -3.13105 0.00548 -0.00624 3.11777 3.13031 -0.02887 0.00617 -3.11784 -3.13036 0.02881 2.63038 -1.56938 0.51461 -0.52924 1.55419 -2.64501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000010 0.001182 0.000202 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.142125e-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 1.4008 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 18 112.9355 112.9326 100.6539 109.6201 110.1936 110.1965 120.2647 120.2876 119.2523 120.1974 119.66 120.1383 120.1838 119.6712 120.1407 120.9896 119.5638 119.446 121.0023 119.5641 119.4329 118.3025 120.8561 120.8336 111.4783 110.7859 111.492 107.2649 108.34 107.2838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -87.337 87.5469 153.2113 -31.9048 32.1127 -153.0034 177.9884 -2.7623 3.0518 -177.6989 -177.9915 2.7638 -3.0561 177.6992 -1.3567 178.9331 179.3976 -0.3126 1.366 -178.9251 -179.3929 0.316 -0.3579 178.6356 179.3526 -1.6539 0.3532 -178.6406 -179.3561 1.6501 150.6975 -89.9293 29.4769 -30.3346 89.0387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 MethylPropanoate 6.077700 1.897506 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 -10.19974 -10.19402 -10.19401 -10.18541 -1.01370 -0.86418 -0.78440 -0.75220 -0.70643 -0.64313 -0.61584 -0.57966 -0.50734 -0.48484 -0.46688 -0.44244 -0.43170 -0.42578 -0.42235 -0.41492 -0.38482 -0.36520 -0.35724 -0.34481 -0.30999 -0.27627 -0.25732 -0.24430 -0.01049 -0.00874 0.09633 0.11505 0.12809 0.12944 0.14017 0.16391 0.18134 0.18397 0.18761 0.19415 0.20594 0.22323 0.25796 0.32393 0.32747 0.33595 0.34082 0.47281 0.50004 0.50188 0.50376 0.52060 0.53253 0.54998 0.58108 0.58669 0.58818 0.59273 0.61624 0.62775 0.64368 0.67843 0.68325 0.70933 0.73068 0.74259 0.78462 0.78911 0.81904 0.83725 0.84373 0.86470 0.86791 0.86844 0.88285 0.90667 0.91667 0.94752 0.96205 0.99143 1.00462 1.00566 1.08423 1.08936 1.12285 1.16006 1.17109 1.18445 1.24803 1.25315 1.30810 1.38063 1.41351 1.43867 1.43996 1.46079 1.47157 1.50534 1.59834 1.69726 1.71864 1.76306 1.78975 1.80526 1.83498 1.83581 1.89155 1.90321 1.90746 1.96901 2.00921 2.04376 2.04490 2.08440 2.11920 2.14472 2.14492 2.17228 2.22714 2.23934 2.28921 2.28982 2.31135 2.33678 2.35094 2.40336 2.44690 2.53584 2.59297 2.59542 2.65210 2.74516 2.76485 2.78782 2.80275 2.83412 2.91957 3.06431 3.39601 3.61308 4.08627 4.10815 4.14493 4.23497 4.30465 4.32187 4.45396 4.71906 -19.15596 -10.23885 -10.21136 -10.20731 -10.19915 -10.19914 -10.19426 -10.19425 -10.18545 -0.96717 -0.86123 -0.77934 -0.75140 -0.70049 -0.63544 -0.61488 -0.57723 -0.49878 -0.48306 -0.46048 -0.42892 -0.42511 -0.42324 -0.41902 -0.40049 -0.38403 -0.35615 -0.34981 -0.34401 -0.26238 -0.25063 -0.24997 -0.12814 -0.00657 -0.00251 0.09772 0.11573 0.12973 0.13057 0.14121 0.16434 0.18341 0.18432 0.19080 0.19496 0.21069 0.22532 0.26160 0.32482 0.32847 0.33668 0.34354 0.47372 0.50082 0.50295 0.50612 0.52323 0.53550 0.55249 0.58443 0.58806 0.58919 0.59366 0.61731 0.62866 0.64468 0.68513 0.68893 0.71356 0.73112 0.74368 0.78958 0.79063 0.82063 0.83758 0.85587 0.86692 0.87014 0.87189 0.88781 0.90682 0.91821 0.95303 0.96798 0.99233 1.00869 1.04326 1.09089 1.09432 1.12919 1.16130 1.17307 1.18479 1.25498 1.25686 1.31709 1.38308 1.41684 1.44062 1.44224 1.46225 1.47384 1.50612 1.61660 1.71125 1.73718 1.77202 1.79417 1.80760 1.83916 1.85886 1.89335 1.90496 1.91442 1.96983 2.01692 2.04765 2.05393 2.09052 2.12105 2.14639 2.16226 2.17979 2.23306 2.24184 2.29181 2.29215 2.31260 2.33842 2.35304 2.40624 2.45014 2.55074 2.59671 2.59952 2.65380 2.74608 2.77297 2.78844 2.80535 2.84165 2.92458 3.06592 3.39743 3.64492 4.08711 4.10868 4.14737 4.23589 4.30541 4.32236 4.45560 4.72070 0.0103 2.7550 1.9901 3.3986 -47.3826 -52.2670 -56.6439 -0.0959 -0.1971 -6.6524 4.7153 -0.1692 -4.5461 -0.0959 -0.1971 -6.6524 -3.6150 17.1924 -1.3456 -1.2972 -2.3017 -0.2687 -1.5596 0.0764 16.0440 -0.5424 -291.6534 -1330.7229 -111.9457 13.4956 3.2937 14.3975 -38.5822 5.3874 7.1669 -260.6192 -76.0815 -250.5716 -2.9504 1.8783 5.5739 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:.0688,-2.9243,-.8991;.1192,-2.552,.43;-.7457,-2.9124,1.01;1.0528,-2.8609,.9273;.0696,-1.03,.2991;1.251,-.2973,.1273;-1.1623,-.3656,.2426;1.2008,1.0851,-.0337;2.2084,-.8116,.1324;-1.2054,1.017,.0814;-2.0844,-.9329,.3375;-.0263,1.7659,-.0556;2.1252,1.6457,-.1488;-2.1667,1.5245,.0564;-.0759,3.2675,-.1995;-.9944,3.5922,-.6993;-.0507,3.7544,.7845;.7788,3.6442,-.7709; 0.000000 1.381135 0.000000 2.075617 1.102003 0.000000 2.075572 1.101989 1.801204 0.000000 2.241469 1.528435 2.171030 2.171056 0.000000 3.058166 2.540941 3.406579 2.692819 1.400773 0.000000 3.060437 2.541254 2.692328 3.406211 1.400799 2.417041 0.000000 4.255128 3.822781 4.567076 4.064040 2.421604 1.392677 2.786583 0.000000 3.178898 2.735356 3.729621 2.483267 2.156363 1.086776 3.401852 2.154178 0.000000 4.256649 3.822837 4.063703 4.566531 2.421414 2.786284 1.392622 2.409863 3.873005 0.000000 3.182944 2.736043 2.482462 3.729221 2.156471 3.401883 1.086733 3.873261 4.299334 2.154118 0.000000 4.766473 4.347621 4.851780 4.851610 2.819997 2.433492 2.433697 1.403435 3.416547 1.403549 3.416695 0.000000 5.067284 4.688325 5.510150 4.755822 3.403821 2.148468 3.873825 1.087272 2.474799 3.397236 4.960475 2.156868 0.000000 5.069778 4.688610 4.755469 5.509581 3.403731 3.873574 2.148461 3.397173 4.960268 1.087318 2.474791 2.156868 4.298497 0.000000 6.232929 5.856752 6.332677 6.332562 4.328817 3.817796 3.817741 2.533835 4.686960 2.533651 4.686736 1.509281 2.734557 2.733991 0.000000 6.605731 6.345642 6.730025 6.962742 4.847061 4.566587 4.071785 3.398174 5.508502 2.699190 4.768559 2.164956 3.718090 2.494088 1.094950 0.000000 6.888722 6.318694 6.706723 6.708250 4.810495 4.306144 4.301595 3.059530 5.135889 3.053033 5.128957 2.158784 3.170542 3.159070 1.098190 1.765982 0.000000 6.608053 6.345905 6.963087 6.728693 4.847297 4.070044 4.568745 2.696381 4.765931 3.400804 5.511423 2.165104 2.488717 3.721980 1.094922 1.775455 1.766175 0.000000 4.4744181 0.9952587 0.8738596 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= 4.43D-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 0.09188 -0.02130 0.00564 0.00562 0.05858 0.00342 0.00343 -0.00195 -0.00040 -0.00193 -0.00039 0.00625 0.00056 0.00057 -0.00140 0.00047 0.00204 0.00045 -55.69480 -23.94406 25.21772 25.13068 65.85571 3.84775 3.85298 -2.19406 -1.76721 -2.16553 -1.75245 7.03110 2.52238 2.52722 -1.56872 2.10629 9.10428 1.99186 -19.87329 -8.54384 8.99831 8.96725 23.49895 1.37297 1.37484 -0.78289 -0.63058 -0.77271 -0.62532 2.50887 0.90005 0.90178 -0.55976 0.75158 3.24863 0.71074 -18.57779 -7.98688 8.41173 8.38269 21.96710 1.28347 1.28522 -0.73186 -0.58948 -0.72234 -0.58456 2.34532 0.84138 0.84299 -0.52327 0.70258 3.03686 0.66441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -1.555615 -0.046484 -0.004050 -0.001511 -0.070665 -0.023156 -0.020171 0.006115 0.005694 0.006295 0.005620 -0.032292 0.000130 0.000137 -0.002053 -0.000511 -0.001190 -0.000638 2.987407 0.028753 -0.010349 -0.010381 0.141827 -0.021305 -0.022025 0.015706 -0.001786 0.015523 -0.002095 -0.025277 0.001884 0.001786 0.001320 0.001458 0.001643 0.001549 -1.431792 0.017731 0.014399 0.011892 -0.071162 0.044461 0.042196 -0.021822 -0.003909 -0.021818 -0.003525 0.057569 -0.002014 -0.001923 0.000733 -0.000947 -0.000454 -0.000911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.163552 -0.001973 0.000446 -0.000049 -0.002001 0.006983 -0.007171 0.000465 0.002985 -0.001738 -0.002288 0.000280 0.000712 -0.000800 -0.000068 -0.000887 -0.000051 0.000737 0.026828 0.002815 -0.013017 0.014489 -0.002547 -0.007340 0.013719 -0.001667 0.001472 -0.000583 -0.002505 0.004018 0.000362 -0.000572 0.000118 0.000188 0.000005 -0.000193 -0.731274 0.004085 -0.000781 0.000031 0.086536 -0.002102 -0.000962 -0.007715 0.002616 -0.007642 0.002735 0.010125 0.000091 0.000136 0.000570 -0.000325 0.000797 -0.000401 0.9986 0.0288 -0.044 0.0388 0.1604 0.9863 -0.0355 0.9866 -0.159 -1.5615 -1.5496 3.1112 112.99 112.131 -225.121 40.318 40.011 -80.329 37.69 37.403 -75.092 1 O 17 0.9986 0.0286 -0.0455 0.0521 -0.3095 0.9495 -0.0131 0.9505 0.3106 -0.0467 0.0166 0.0301 -6.262 2.221 4.041 -2.235 0.793 1.442 -2.089 0.741 1.348 2 C 13 0.8857 -0.092 0.455 0.0687 0.9954 0.0675 -0.4591 -0.0285 0.8879 -0.0108 -0.0104 0.0212 -5.753 -5.534 11.287 -2.053 -1.975 4.027 -1.919 -1.846 3.765 3 H 1 0.8339 0.143 -0.5331 -0.1205 0.9897 0.077 0.5386 0.0 0.8426 -0.0108 -0.0104 0.0212 -5.752 -5.534 11.287 -2.053 -1.975 4.027 -1.919 -1.846 3.765 4 H 1 0.0552 -0.3336 0.9411 0.9984 0.0291 -0.0483 -0.0113 0.9423 0.3347 -0.102 -0.0706 0.1726 -13.685 -9.474 23.159 -4.883 -3.381 8.264 -4.565 -3.16 7.725 5 C 13 0.7677 -0.6381 0.058 0.6311 0.7687 0.1036 -0.1107 -0.0429 0.9929 -0.0295 -0.0159 0.0454 -3.961 -2.128 6.088 -1.413 -0.759 2.172 -1.321 -0.71 2.031 6 C 13 0.72 0.6819 -0.1288 -0.6617 0.7306 0.1688 0.2092 -0.0363 0.9772 -0.0294 -0.0158 0.0452 -3.947 -2.114 6.061 -1.408 -0.754 2.163 -1.317 -0.705 2.022 7 C 13 0.0523 0.1926 0.9799 0.9962 -0.0788 -0.0377 0.0699 0.9781 -0.1959 -0.0234 0.0061 0.0173 -3.144 0.824 2.319 -1.122 0.294 0.828 -1.049 0.275 0.774 8 C 13 0.0471 -0.5804 0.8129 -0.413 0.7297 0.5449 0.9095 0.3614 0.2054 -0.0057 -0.0015 0.0072 -3.036 -0.812 3.848 -1.083 -0.29 1.373 -1.013 -0.271 1.284 9 H 1 0.0307 0.1941 0.9805 0.9891 0.1355 -0.0577 -0.144 0.9716 -0.1879 -0.0233 0.0061 0.0173 -3.133 0.817 2.316 -1.118 0.292 0.826 -1.045 0.273 0.772 10 C 13 0.0625 -0.5806 0.8118 0.4188 0.7536 0.5067 0.9059 -0.3084 -0.2902 -0.0057 -0.0015 0.0072 -3.027 -0.815 3.842 -1.08 -0.291 1.371 -1.01 -0.272 1.282 11 H 1 0.9985 0.0284 -0.0477 -0.0338 0.9924 -0.1179 0.044 0.1194 0.9919 -0.0325 -0.0265 0.059 -4.358 -3.555 7.913 -1.555 -1.268 2.823 -1.454 -1.186 2.639 12 C 13 -0.1642 0.0068 0.9864 0.9259 -0.3439 0.1565 0.3403 0.939 0.0502 -0.0021 -1.0E-4 0.0021 -1.106 -0.039 1.146 -0.395 -0.014 0.409 -0.369 -0.013 0.382 13 H 1 0.2571 0.0193 0.9662 0.8839 0.3994 -0.2432 -0.3906 0.9166 0.0856 -0.0021 -1.0E-4 0.0021 -1.106 -0.036 1.142 -0.395 -0.013 0.407 -0.369 -0.012 0.381 14 H 1 0.9985 0.0282 -0.0478 0.0555 -0.5198 0.8525 8.0E-4 0.8538 0.5206 -0.0021 4.0E-4 0.0017 -0.277 0.053 0.224 -0.099 0.019 0.08 -0.092 0.018 0.075 15 C 13 -0.3557 -0.0048 0.9346 0.8633 0.3814 0.3305 -0.3581 0.9244 -0.1315 -0.001 -8.0E-4 0.0018 -0.543 -0.443 0.986 -0.194 -0.158 0.352 -0.181 -0.148 0.329 16 H 1 0.9989 0.0288 -0.0382 0.0453 -0.3182 0.9469 -0.0151 0.9476 0.3191 -0.0012 -7.0E-4 0.0019 -0.636 -0.385 1.02 -0.227 -0.137 0.364 -0.212 -0.128 0.34 17 H 1 4.04209221e-03 1.08389350e+00 7.82973873e-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 0.000024602 -0.000209500 0.000326029 -0.000040464 0.000332810 -0.000864631 -0.000091590 -0.000055323 0.000123393 0.000102171 -0.000044872 0.000115612 -0.000006796 0.000131660 0.000171630 -0.000325986 0.000040856 0.000171396 0.000346368 0.000054243 0.000127866 -0.000293190 -0.000016253 0.000018572 -0.000032169 -0.000047181 -0.000047280 0.000285329 -0.000003600 -0.000014815 0.000029468 -0.000042651 -0.000064785 0.000012405 -0.000320883 -0.000040185 0.000029212 0.000034959 -0.000026785 -0.000032636 0.000036102 -0.000038395 0.000002311 -0.000063441 0.000168636 0.000032590 0.000048356 -0.000072406 -0.000003970 0.000075858 0.000012980 -0.000037655 0.000048861 -0.000066833 0.000864631 0.000179194 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7545 open 1 1 1 -385.438396104387 -385.438398746418 -0.000002642031 -385.438398836123 -0.000000089704 -385.438398910638 -0.000000074515 -385.438398925868 -0.000000015231 -385.438398930352 -0.000000004483 -385.438398930953 -0.000000000602 -385.438398931092 -0.000000000139 -385.438398931161 -0.000000000069 -385.438398931190 -0.000000000029 -385.438398931201 -0.000000000011 -385.438398931199 0.000000000001 -385.438398931 12 0.7545 3.817743618016e+02 -1.708836660065e+03 5.348787958369e+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 0.09200 -0.02147 0.00572 0.00570 0.05866 0.00332 0.00332 -0.00184 -0.00038 -0.00182 -0.00037 0.00609 0.00056 0.00056 -0.00136 0.00046 0.00199 0.00043 -55.76764 -24.13892 25.58259 25.48967 65.93962 3.72672 3.72802 -2.06464 -1.68354 -2.04137 -1.67002 6.84361 2.49872 2.50248 -1.52406 2.05105 8.89105 1.94432 -19.89928 -8.61337 9.12850 9.09535 23.52890 1.32979 1.33025 -0.73671 -0.60073 -0.72841 -0.59590 2.44197 0.89160 0.89295 -0.54382 0.73187 3.17255 0.69378 -18.60208 -8.05188 8.53343 8.50244 21.99509 1.24310 1.24353 -0.68869 -0.56157 -0.68093 -0.55706 2.28278 0.83348 0.83474 -0.50837 0.68416 2.96573 0.64855 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -1.557658 -0.046499 -0.004038 -0.001477 -0.071034 -0.022549 -0.019593 0.005830 0.005632 0.006023 0.005568 -0.031541 0.000129 0.000138 -0.002023 -0.000510 -0.001172 -0.000635 2.983165 0.028542 -0.010394 -0.010420 0.141686 -0.020666 -0.021400 0.015458 -0.001728 0.015284 -0.002044 -0.024579 0.001872 0.001773 0.001323 0.001448 0.001626 0.001538 -1.425507 0.017958 0.014432 0.011897 -0.070651 0.043215 0.040993 -0.021288 -0.003904 -0.021306 -0.003524 0.056120 -0.002001 -0.001911 0.000700 -0.000938 -0.000453 -0.000903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.164712 -0.001957 0.000413 -0.000002 -0.002004 0.007038 -0.007244 0.000491 0.003052 -0.001756 -0.002365 0.000270 0.000738 -0.000825 -0.000068 -0.000873 -0.000050 0.000724 0.027954 0.002851 -0.013024 0.014505 -0.002485 -0.007397 0.013582 -0.001630 0.001459 -0.000543 -0.002488 0.003912 0.000359 -0.000567 0.000114 0.000185 0.000005 -0.000190 -0.756443 0.004199 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-0.0152 0.0442 -3.884 -2.046 5.93 -1.386 -0.73 2.116 -1.295 -0.682 1.978 6 C 13 0.7212 0.6806 -0.1287 -0.6591 0.7315 0.1748 0.2132 -0.0413 0.9761 -0.0289 -0.0152 0.044 -3.872 -2.034 5.906 -1.382 -0.726 2.107 -1.291 -0.678 1.97 7 C 13 0.0523 0.1945 0.9795 0.9961 -0.0805 -0.0372 0.0716 0.9776 -0.1979 -0.0229 0.0059 0.017 -3.072 0.785 2.287 -1.096 0.28 0.816 -1.025 0.262 0.763 8 C 13 0.0511 -0.5784 0.8141 -0.4196 0.7273 0.5431 0.9062 0.3694 0.2056 -0.0057 -0.0015 0.0072 -3.021 -0.825 3.846 -1.078 -0.294 1.372 -1.008 -0.275 1.283 9 H 1 0.0304 0.1957 0.9802 0.9889 0.137 -0.058 -0.1457 0.971 -0.1893 -0.0228 0.0058 0.017 -3.064 0.78 2.284 -1.093 0.278 0.815 -1.022 0.26 0.762 10 C 13 0.0584 -0.5787 0.8135 0.4259 0.7514 0.504 0.9029 -0.317 -0.2903 -0.0056 -0.0016 0.0072 -3.013 -0.827 3.841 -1.075 -0.295 1.37 -1.005 -0.276 1.281 11 H 1 0.9985 0.0284 -0.0477 -0.0338 0.9924 -0.1185 0.0439 0.1199 0.9918 -0.0317 -0.0258 0.0575 -4.257 -3.458 7.715 -1.519 -1.234 2.753 -1.42 -1.154 2.573 12 C 13 -0.1642 0.0076 0.9864 0.9222 -0.3539 0.1562 0.3502 0.9353 0.0511 -0.0021 -1.0E-4 0.0022 -1.099 -0.05 1.149 -0.392 -0.018 0.41 -0.367 -0.017 0.383 13 H 1 0.2568 0.02 0.9663 0.8801 0.4083 -0.2424 -0.3993 0.9126 0.0873 -0.0021 -1.0E-4 0.0021 -1.099 -0.047 1.146 -0.392 -0.017 0.409 -0.366 -0.016 0.382 14 H 1 0.9985 0.0283 -0.0477 0.0554 -0.5094 0.8587 0.0 0.86 0.5102 -0.002 4.0E-4 0.0017 -0.272 0.05 0.223 -0.097 0.018 0.08 -0.091 0.017 0.074 15 C 13 -0.3556 -0.0048 0.9346 0.8643 0.3789 0.3308 -0.3557 0.9254 -0.1305 -0.001 -8.0E-4 0.0018 -0.537 -0.438 0.976 -0.192 -0.156 0.348 -0.179 -0.146 0.325 16 H 1 0.9988 0.0288 -0.0385 0.0457 -0.3165 0.9475 -0.0151 0.9481 0.3175 -0.0012 -7.0E-4 0.0019 -0.626 -0.382 1.008 -0.224 -0.136 0.36 -0.209 -0.127 0.336 17 H 1 PT895.500S 2024-04-22T13:47:38.000 -10.19962 -10.19395 -10.19394 -10.18540 -1.01407 -0.86429 -0.78449 -0.75217 -0.70648 -0.64316 -0.61586 -0.57961 -0.50738 -0.48484 -0.46683 -0.44260 -0.43170 -0.42569 -0.42234 -0.41525 -0.38472 -0.36518 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4.45399 4.71921 -19.15630 -10.23893 -10.21121 -10.20720 -10.19905 -10.19904 -10.19419 -10.19418 -10.18543 -0.96743 -0.86136 -0.77944 -0.75137 -0.70056 -0.63547 -0.61491 -0.57717 -0.49880 -0.48305 -0.46039 -0.42888 -0.42502 -0.42334 -0.41907 -0.40076 -0.38393 -0.35621 -0.34984 -0.34396 -0.26238 -0.25072 -0.24996 -0.12850 -0.00656 -0.00261 0.09773 0.11575 0.12975 0.13062 0.14122 0.16427 0.18348 0.18426 0.19112 0.19494 0.21108 0.22546 0.26169 0.32490 0.32864 0.33679 0.34370 0.47377 0.50100 0.50309 0.50616 0.52350 0.53558 0.55256 0.58455 0.58815 0.58934 0.59369 0.61740 0.62878 0.64469 0.68533 0.68930 0.71354 0.73101 0.74369 0.78935 0.79055 0.82079 0.83748 0.85575 0.86680 0.86975 0.87182 0.88776 0.90663 0.91818 0.95295 0.96782 0.99254 1.00844 1.04303 1.09039 1.09462 1.12875 1.16133 1.17302 1.18508 1.25487 1.25680 1.31865 1.38371 1.41736 1.44036 1.44256 1.46130 1.47438 1.50631 1.61667 1.71146 1.73684 1.77235 1.79434 1.80747 1.83928 1.85843 1.89365 1.90474 1.91412 1.97010 2.01696 2.04822 2.05332 2.09047 2.12128 2.14653 2.16123 2.17897 2.23266 2.24210 2.29219 2.29232 2.31273 2.33876 2.35321 2.40656 2.45023 2.55085 2.59671 2.60044 2.65447 2.74651 2.77387 2.78886 2.80568 2.84149 2.92457 3.06638 3.39828 3.64477 4.08732 4.10867 4.14728 4.23579 4.30550 4.32246 4.45562 4.72085 4.29010930e-03 1.08189373e+00 7.78957576e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0109 2.7499 1.9799 3.3885 -47.3982 -52.2902 -56.6374 -0.0981 -0.1968 -6.6434 4.7104 -0.1816 -4.5288 -0.0981 -0.1968 -6.6434 -3.6132 17.3316 -1.4049 -1.2905 -2.2915 -0.2996 -1.5561 0.0897 16.0305 -0.5393 -291.5895 -1332.1639 -111.8677 13.4858 3.2796 14.3673 -38.8554 5.3656 7.0027 -260.8343 -76.0476 -250.7480 -2.9879 1.8710 5.5695 0 -385.4383989 0.754484 0. 0.750016 5.177E-9 1.582E-5 3.5020417,-0.1350032,-3.3670385,-0.0729233,-0.1463113,-4.9391967 C01 [X(C8H9O1)] 0.0042901 1.0818937 0.7789576 0.000005881 -0.000004265 0.000040218 -0.000002805 -0.000047096 -0.000045578 -0.000004223 0.000014560 -0.000008961 0.000001355 0.000015137 -0.000003867 0.000002383 0.000024258 0.000012147 0.000020622 -0.000030700 0.000003975 -0.000018300 -0.000034873 -0.000001559 0.000022658 0.000021242 0.000003121 0.000003824 0.000008642 0.000006315 -0.000022259 0.000019836 -0.000004707 -0.000003771 0.000005727 -0.000006206 -0.000003306 0.000024974 0.000001742 -0.000005138 -0.000005017 0.000008090 0.000005105 -0.000007240 -0.000005613 -0.000001629 0.000008374 -0.000008867 -0.000001895 -0.000003936 0.000004591 -0.000002375 -0.000006905 -0.000003211 0.000003876 -0.000002717 0.000008369 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:.0688,-2.9243,-.8991;.1192,-2.552,.43;-.7457,-2.9124,1.01;1.0528,-2.8609,.9273;.0696,-1.03,.2991;1.251,-.2973,.1273;-1.1623,-.3656,.2426;1.2008,1.0851,-.0337;2.2084,-.8116,.1324;-1.2054,1.017,.0814;-2.0844,-.9329,.3375;-.0263,1.7659,-.0556;2.1252,1.6457,-.1488;-2.1667,1.5245,.0564;-.0759,3.2675,-.1995;-.9945,3.5922,-.6993;-.0507,3.7544,.7845;.7788,3.6442,-.7709; Gaussian 09 GINC-KIMIK2176 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:.0688,-2.9243,-.8991;.1192,-2.552,.43;-.7457,-2.9124,1.01;1.0528,-2.8609,.9273;.0696,-1.03,.2991;1.251,-.2973,.1273;-1.1623,-.3656,.2426;1.2008,1.0851,-.0337;2.2084,-.8116,.1324;-1.2054,1.017,.0814;-2.0844,-.9329,.3375;-.0263,1.7659,-.0556;2.1252,1.6457,-.1488;-2.1667,1.5245,.0564;-.0759,3.2675,-.1995;-.9944,3.5922,-.6993;-.0507,3.7544,.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-47457.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 1.4008 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 18 112.9355 112.9326 100.6539 109.6201 110.1936 110.1965 120.2647 120.2876 119.2523 120.1974 119.66 120.1383 120.1838 119.6712 120.1407 120.9896 119.5638 119.446 121.0023 119.5641 119.4329 118.3025 120.8561 120.8336 111.4783 110.7859 111.492 107.2649 108.34 107.2838 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 -87.337 87.5469 153.2113 -31.9048 32.1127 -153.0034 177.9884 -2.7623 3.0518 -177.6989 -177.9915 2.7638 -3.0561 177.6992 -1.3567 178.9331 179.3976 -0.3126 1.366 -178.9251 -179.3929 0.316 -0.3579 178.6356 179.3526 -1.6539 0.3532 -178.6406 -179.3561 1.6501 150.6975 -89.9293 29.4769 -30.3346 89.0387 -151.5552 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 0.00150 0.01439 0.01646 0.01723 0.01977 0.02117 0.02314 0.02485 0.02671 0.02713 0.05837 0.06075 0.06659 0.09174 0.11772 0.11782 0.12260 0.12474 0.12723 0.13243 0.14295 0.14840 0.15045 0.15124 0.17562 0.18662 0.18882 0.19420 0.20142 0.28780 0.29739 0.30750 0.31642 0.31815 0.33331 0.34050 0.34715 0.35724 0.36046 0.36079 0.36206 0.38473 0.41990 0.42002 0.46235 0.46524 0.50908 Angle between quadratic step and forces= 86.81 degrees. 1 2 3 0.00247801 0.00000748 0.00000000 0.00000723 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 2.60997 2.08248 2.08246 2.88832 2.64708 2.64713 2.63178 2.05371 2.63167 2.05363 2.65211 2.05465 2.65232 2.05473 2.85213 2.06916 2.07528 2.06910 1.97110 1.97105 1.75674 1.91323 1.92324 1.92329 2.09902 2.09941 2.08135 2.09784 2.08846 2.09681 2.09760 2.08866 2.09685 2.11167 2.08678 2.08473 2.11189 2.08679 2.08450 2.06477 2.10934 2.10894 1.94566 1.93358 1.94590 1.87213 1.89089 1.87246 -1.52432 1.52798 2.67404 -0.55684 0.56047 -2.67041 3.10648 -0.04821 0.05326 -3.10143 -3.10654 0.04824 -0.05334 3.10144 -0.02368 3.12297 3.13108 -0.00546 0.02384 -3.12283 -3.13100 0.00552 -0.00625 3.11778 3.13029 -0.02887 0.00616 -3.11787 -3.13036 0.02880 2.63017 -1.56956 0.51447 -0.52944 1.55402 -2.64514 -0.00004 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00002 -0.00002 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 -0.00018 -0.00001 -0.00001 0.00016 0.00006 -0.00004 0.00001 0.00000 0.00012 -0.00001 0.00010 -0.00001 -0.00003 -0.00003 -0.00001 -0.00005 -0.00002 0.00003 0.00002 0.00001 0.00031 0.00011 -0.00022 -0.00024 0.00003 -0.00007 0.00006 -0.00004 0.00009 -0.00004 -0.00003 0.00009 -0.00006 0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00019 0.00019 0.00007 -0.00006 -0.00009 0.00015 0.00010 -0.00015 -0.00060 -0.00039 -0.00070 -0.00048 -0.00053 -0.00031 0.00025 0.00016 0.00004 -0.00005 -0.00024 -0.00018 -0.00003 0.00003 -0.00002 -0.00002 0.00007 0.00006 0.00000 0.00002 -0.00006 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00004 -0.00001 0.00002 0.00716 0.00735 0.00705 0.00713 0.00732 0.00703 -0.00018 -0.00001 -0.00001 0.00016 0.00006 -0.00004 0.00001 0.00000 0.00012 -0.00001 0.00010 -0.00001 -0.00003 -0.00003 -0.00001 -0.00005 -0.00002 0.00003 0.00002 0.00001 0.00031 0.00011 -0.00022 -0.00024 0.00003 -0.00007 0.00006 -0.00004 0.00009 -0.00004 -0.00003 0.00009 -0.00006 0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00019 0.00019 0.00007 -0.00006 -0.00009 0.00015 0.00010 -0.00015 -0.00060 -0.00039 -0.00070 -0.00048 -0.00053 -0.00031 0.00025 0.00016 0.00004 -0.00005 -0.00024 -0.00018 -0.00003 0.00003 -0.00002 -0.00002 0.00007 0.00006 0.00000 0.00002 -0.00006 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00004 -0.00001 0.00002 0.00716 0.00735 0.00705 0.00713 0.00732 0.00703 2.60979 2.08247 2.08245 2.88849 2.64714 2.64708 2.63178 2.05371 2.63180 2.05362 2.65221 2.05463 2.65229 2.05470 2.85212 2.06911 2.07526 2.06913 1.97112 1.97106 1.75705 1.91334 1.92302 1.92305 2.09904 2.09934 2.08140 2.09780 2.08855 2.09676 2.09757 2.08875 2.09679 2.11168 2.08676 2.08473 2.11189 2.08675 2.08453 2.06476 2.10915 2.10914 1.94573 1.93351 1.94581 1.87227 1.89099 1.87230 -1.52492 1.52760 2.67335 -0.55732 0.55994 -2.67072 3.10673 -0.04805 0.05330 -3.10148 -3.10678 0.04806 -0.05336 3.10147 -0.02370 3.12295 3.13115 -0.00539 0.02384 -3.12281 -3.13106 0.00548 -0.00625 3.11775 3.13029 -0.02889 0.00618 -3.11782 -3.13036 0.02882 2.63733 -1.56222 0.52152 -0.52230 1.56134 -2.63811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000010 0.012827 0.002478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.489977e-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 -0.0118520927 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylPropanoate 6.077700 1.897506 0.000000 1.381135 0.000000 2.075617 1.102003 0.000000 2.075572 1.101989 1.801204 0.000000 2.241469 1.528435 2.171030 2.171056 0.000000 3.058166 2.540941 3.406579 2.692819 1.400773 0.000000 3.060437 2.541254 2.692328 3.406211 1.400799 2.417041 0.000000 4.255128 3.822781 4.567076 4.064040 2.421604 1.392677 2.786583 0.000000 3.178898 2.735356 3.729621 2.483267 2.156363 1.086776 3.401852 2.154178 0.000000 4.256649 3.822837 4.063703 4.566531 2.421414 2.786284 1.392622 2.409863 3.873005 0.000000 3.182944 2.736043 2.482462 3.729221 2.156471 3.401883 1.086733 3.873261 4.299334 2.154118 0.000000 4.766473 4.347621 4.851780 4.851610 2.819997 2.433492 2.433697 1.403435 3.416547 1.403549 3.416695 0.000000 5.067284 4.688325 5.510150 4.755822 3.403821 2.148468 3.873825 1.087272 2.474799 3.397236 4.960475 2.156868 0.000000 5.069778 4.688610 4.755469 5.509581 3.403731 3.873574 2.148461 3.397173 4.960268 1.087318 2.474791 2.156868 4.298497 0.000000 6.232929 5.856752 6.332677 6.332562 4.328817 3.817796 3.817741 2.533835 4.686960 2.533651 4.686736 1.509281 2.734557 2.733991 0.000000 6.605731 6.345642 6.730025 6.962742 4.847061 4.566587 4.071785 3.398174 5.508502 2.699190 4.768559 2.164956 3.718090 2.494088 1.094950 0.000000 6.888722 6.318694 6.706723 6.708250 4.810495 4.306144 4.301595 3.059530 5.135889 3.053033 5.128957 2.158784 3.170542 3.159070 1.098190 1.765982 0.000000 6.608053 6.345905 6.963087 6.728693 4.847297 4.070044 4.568745 2.696381 4.765931 3.400804 5.511423 2.165104 2.488717 3.721980 1.094922 1.775455 1.766175 0.000000 4.4744181 0.9952587 0.8738596 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= 4.43D-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 -385.438398931206 -385.438398931 1 0.7545 3.817743621967e+02 -1.708836658767e+03 5.348787941438e+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= 6.0777, EpsInf= 1.8975) 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= 4.13D+02 1.40D+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= 5.75D+01 1.46D+00. 54 vectors produced by pass 2 Test12= 1.37D-14 1.75D-09 XBig12= 1.40D+00 2.56D-01. 54 vectors produced by pass 3 Test12= 1.37D-14 1.75D-09 XBig12= 1.08D-02 2.13D-02. 54 vectors produced by pass 4 Test12= 1.37D-14 1.75D-09 XBig12= 6.08D-05 9.59D-04. 54 vectors produced by pass 5 Test12= 1.37D-14 1.75D-09 XBig12= 2.21D-07 4.26D-05. 31 vectors produced by pass 6 Test12= 1.37D-14 1.75D-09 XBig12= 6.85D-10 2.49D-06. 5 vectors produced by pass 7 Test12= 1.37D-14 1.75D-09 XBig12= 2.47D-12 2.12D-07. 2 vectors produced by pass 8 Test12= 1.37D-14 1.75D-09 XBig12= 6.90D-15 9.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 362 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.067 -1.895 173.076 -2.674 -1.478 54.127 145.403 -1.534 199.991 -3.591 1.543 71.710 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 0.09200 -0.02147 0.00572 0.00570 0.05866 0.00332 0.00332 -0.00184 -0.00038 -0.00182 -0.00037 0.00609 0.00056 0.00056 -0.00136 0.00046 0.00199 0.00043 -55.76763 -24.13891 25.58244 25.48979 65.93964 3.72671 3.72801 -2.06464 -1.68354 -2.04137 -1.67001 6.84363 2.49872 2.50248 -1.52407 2.05106 8.89106 1.94432 -19.89928 -8.61336 9.12845 9.09539 23.52890 1.32978 1.33025 -0.73671 -0.60073 -0.72841 -0.59590 2.44198 0.89160 0.89295 -0.54383 0.73187 3.17255 0.69378 -18.60208 -8.05187 8.53338 8.50248 21.99510 1.24310 1.24353 -0.68869 -0.56157 -0.68093 -0.55706 2.28279 0.83348 0.83474 -0.50838 0.68416 2.96574 0.64856 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -1.557658 -0.046499 -0.004038 -0.001477 -0.071034 -0.022549 -0.019593 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