Gaussian 09 GINC-KIMIK2210 EGARCIAP Opt freq EM64L-G09RevD.01 9-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 30 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 168.10520000000002 -1 1 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.3318,-1.5791,-.7562;1.2062,-.7867,-.031;1.2932,-1.1059,1.0365;2.2473,-.8488,-.4185;.8176,.6919,-.0142;1.7591,1.7087,-.2001;-.5176,1.0689,.2037;1.3884,3.0578,-.1667;2.8,1.4459,-.3834;-.8867,2.4121,.2382;-1.2605,.2904,.3551;.0592,3.4343,.0539;2.1432,3.8268,-.322;-1.9288,2.6784,.4098;-.3529,4.888,.1072;-1.2367,5.0777,-.5139;-.6115,5.1928,1.1301;.4506,5.5465,-.2394;-1.8908,-2.0162,.4508;-.972,-1.8421,.0142;-2.8193,-2.002,-.6092;-2.62,-2.7826,-1.3653;-3.8259,-2.1829,-.2084;-2.8436,-1.0336,-1.1405;1.2071,-3.9924,-.4606;.8839,-3.038,-.6367;.7028,-4.3323,.8116;-.353,-4.0441,.9367;.7791,-5.4203,.9523;1.2649,-3.859,1.6403; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22118.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nos 1/14=-1,18=20,19=15,26=3,38=1,40=2/1,3 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=2203,71=1,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 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=-2,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5/2 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 19 20 21 22 23 24 25 26 27 28 29 30 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 16 1 12 1 1 1 16 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 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 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 1 0 1 1 1 0 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 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 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 25 25 27 27 27 2 20 26 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 26 27 28 29 30 1.385 1.5371 1.5644 1.1175 1.1127 1.5289 1.3982 1.4044 1.3995 1.0891 1.3934 1.0867 1.399 1.0886 1.4048 1.0892 1.5119 1.0968 1.0982 1.0951 1.0321 1.4093 1.1048 1.0985 1.1048 1.023 1.4102 1.1016 1.0997 1.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 20 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 20 19 19 19 22 22 23 26 25 25 25 28 28 29 1 1 1 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 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 26 26 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 21 22 23 24 23 24 24 27 28 29 30 29 30 30 111.7715 105.7072 95.8228 112.7001 112.1109 113.4894 104.1184 106.5907 107.1917 122.0537 120.194 117.7502 121.2972 119.3714 119.3291 120.9601 118.6361 120.4012 120.9901 119.5934 119.4149 121.3176 119.5392 119.1431 117.6844 121.5518 120.7613 111.4667 111.3354 111.5331 106.8418 107.9362 107.5 105.4634 112.8757 109.1196 112.6453 107.3757 107.1106 107.4443 105.4939 112.4662 109.2097 112.9852 108.1123 106.8388 106.9731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 A50 A51 1 1 1 1 20 26 20 26 19 25 19 25 7 28 7 28 -1 -1 -2 -2 180.5418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.6877 174.743 182.6533 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 20 20 20 26 26 26 2 26 2 20 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 20 20 20 26 26 26 1 1 1 1 1 1 1 1 1 1 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 19 19 19 25 25 25 2 2 2 2 2 2 19 19 25 25 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 21 21 21 27 27 27 3 4 5 3 4 5 21 21 27 27 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 22 23 24 28 29 30 45.1036 162.191 -76.1796 -57.9464 59.141 -179.2296 143.311 -106.4915 80.0768 -33.7589 -136.0872 44.4534 99.2647 -80.1948 -11.75 168.7906 -179.2713 1.2845 0.2008 -179.2435 179.2194 -0.2032 -0.2629 -179.6854 -0.0275 -179.565 179.417 -0.1205 0.1544 -179.9441 179.5668 -0.5317 -0.0872 179.3373 179.4511 -1.1244 0.0244 -179.4048 -179.8775 0.6933 132.0672 -108.7347 11.343 -48.5259 70.6722 -169.2501 60.7017 179.9973 -60.7666 45.0131 165.035 -76.0451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 180 0.10000e-02 0.10000e-05 F 30 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= 229 RedAO= T EigKep= 4.09D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Berny optimization. local minimum Step number 119 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00110 0.00201 0.00329 0.00520 0.00875 0.01297 0.01514 0.01671 0.01696 0.02023 0.02024 0.02121 0.02174 0.02390 0.02468 0.02546 0.02791 0.03530 0.03970 0.04560 0.05182 0.05944 0.06063 0.06913 0.07069 0.07329 0.08767 0.09784 0.10196 0.10832 0.10860 0.11638 0.13548 0.14118 0.14277 0.14939 0.15234 0.15879 0.15917 0.16046 0.16137 0.16216 0.16743 0.16905 0.17380 0.18544 0.19988 0.20402 0.21332 0.22324 0.23005 0.23987 0.24481 0.25178 0.28131 0.29876 0.31584 0.31742 0.32159 0.32458 0.32701 0.33335 0.33650 0.33939 0.34113 0.34152 0.34250 0.34725 0.34935 0.35115 0.35226 0.36788 0.38303 0.39547 0.40703 0.41754 0.42789 0.44985 0.46542 0.47131 0.48696 0.51935 0.52433 -8.68955790e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.59298 2.99820 3.00149 2.11410 2.11179 2.89564 2.65039 2.63840 2.63366 2.06012 2.64245 2.05052 2.65375 2.05871 2.64418 2.05840 2.85792 2.07042 2.07651 2.07305 1.92798 2.66607 2.08006 2.07879 2.09217 1.92731 2.66483 2.07913 2.07884 2.09296 1.98342 1.89399 1.60176 1.98397 1.96072 1.99717 1.80760 1.84698 1.85166 2.11713 2.10750 2.05855 2.11547 2.08150 2.08621 2.10999 2.05650 2.11660 2.11070 2.08992 2.08256 2.11721 2.08550 2.08048 2.05443 2.10836 2.12024 1.94533 1.94640 1.94755 1.87237 1.88245 1.86573 1.83122 1.95491 1.90435 1.96988 1.88816 1.87474 1.86818 1.83333 1.95727 1.90444 1.96885 1.88798 1.87312 1.86849 3.26572 2.98569 3.03120 3.15262 0.96554 3.01108 -1.15934 -0.78854 1.25700 -2.91342 -2.88676 -0.95616 1.05788 -0.94152 -3.06965 0.06924 1.01525 -2.12905 -0.89773 2.24116 -3.14144 0.00431 0.00279 -3.13464 3.13897 0.01167 -0.00525 -3.13254 0.00145 -3.13782 3.13888 -0.00039 0.00355 -3.13903 3.13036 -0.01223 -0.00320 3.11930 3.13608 -0.02460 0.00074 -3.12163 -3.13986 0.02096 2.86198 -1.32904 0.75618 -0.29943 1.79273 -2.40523 0.79361 2.88371 -1.32496 0.77769 2.86911 -1.33976 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00011 -0.00011 -0.00010 -0.00014 -0.00014 -0.00014 -0.00016 -0.00011 0.00001 0.00003 0.00003 0.00005 0.00003 0.00006 0.00003 0.00006 0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00007 0.00006 0.00005 0.00006 0.00004 0.00004 0.00013 0.00014 0.00014 0.00012 0.00012 0.00013 0.00000 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00004 0.00006 0.00003 -0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00004 0.00001 -0.00006 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00004 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00003 0.00002 0.00005 0.00030 0.00030 0.00029 0.00027 0.00027 0.00026 0.00023 0.00022 0.00022 -0.00015 -0.00013 -0.00013 0.00000 -0.00007 -0.00006 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00003 0.00001 0.00005 0.00001 -0.00013 -0.00014 -0.00012 -0.00010 -0.00012 -0.00010 -0.00015 -0.00017 0.00001 0.00006 0.00004 0.00004 0.00004 0.00005 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00005 -0.00001 -0.00005 0.00001 0.00005 0.00002 0.00006 0.00037 0.00036 0.00034 0.00033 0.00031 0.00030 0.00036 0.00037 0.00036 -0.00003 -0.00001 0.00000 2.59298 2.99813 3.00143 2.11410 2.11179 2.89562 2.65040 2.63839 2.63365 2.06012 2.64246 2.05053 2.65375 2.05871 2.64417 2.05840 2.85791 2.07041 2.07652 2.07305 1.92798 2.66606 2.08006 2.07879 2.09217 1.92732 2.66485 2.07913 2.07884 2.09296 1.98338 1.89399 1.60176 1.98398 1.96071 1.99716 1.80760 1.84698 1.85169 2.11712 2.10750 2.05856 2.11546 2.08150 2.08621 2.10999 2.05650 2.11660 2.11071 2.08992 2.08255 2.11720 2.08551 2.08047 2.05444 2.10833 2.12026 1.94534 1.94638 1.94755 1.87236 1.88247 1.86572 1.83119 1.95492 1.90434 1.96988 1.88816 1.87473 1.86818 1.83332 1.95726 1.90444 1.96884 1.88800 1.87311 1.86851 3.26575 2.98570 3.03124 3.15262 0.96541 3.01094 -1.15946 -0.78865 1.25688 -2.91352 -2.88691 -0.95632 1.05790 -0.94147 -3.06961 0.06928 1.01528 -2.12901 -0.89770 2.24119 -3.14143 0.00432 0.00279 -3.13465 3.13896 0.01165 -0.00524 -3.13255 0.00145 -3.13781 3.13888 -0.00039 0.00355 -3.13905 3.13036 -0.01224 -0.00321 3.11926 3.13607 -0.02466 0.00075 -3.12158 -3.13984 0.02102 2.86235 -1.32869 0.75652 -0.29910 1.79305 -2.40493 0.79397 2.88408 -1.32460 0.77766 2.86910 -1.33976 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000632 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.063133e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 25 25 27 27 27 2 20 26 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 26 27 28 29 30 1.3721 1.5866 1.5883 1.1187 1.1175 1.5323 1.4025 1.3962 1.3937 1.0902 1.3983 1.0851 1.4043 1.0894 1.3992 1.0893 1.5123 1.0956 1.0988 1.097 1.0202 1.4108 1.1007 1.1 1.1071 1.0199 1.4102 1.1002 1.1001 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 20 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 20 19 19 19 22 22 23 26 25 25 25 28 28 29 1 1 1 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 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 26 26 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 21 22 23 24 23 24 24 27 28 29 30 29 30 30 113.6414 108.5174 91.7741 113.6733 112.3413 114.4294 103.5676 105.8241 106.0922 121.3026 120.7509 117.9464 121.2076 119.2612 119.5308 120.8938 117.8285 121.2725 120.9344 119.7436 119.3219 121.3071 119.4904 119.2025 117.7101 120.7999 121.4808 111.4592 111.5202 111.5862 107.2789 107.8563 106.8983 104.9211 112.0082 109.1111 112.8658 108.1838 107.4146 107.0388 105.042 112.1432 109.1163 112.8069 108.173 107.3219 107.0568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 1 1 1 20 26 20 19 25 19 7 28 7 -1 -1 -2 187.1118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.0676 173.6749 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 20 20 20 26 26 26 2 26 2 20 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 20 20 20 26 26 1 1 1 1 1 1 1 1 1 1 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 19 19 19 25 25 2 2 2 2 2 2 19 19 25 25 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 21 21 21 27 27 3 4 5 3 4 5 21 21 27 27 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 22 23 24 28 29 55.3212 172.522 -66.4253 -45.18 72.0208 -166.9265 -165.3994 -54.7837 60.6123 -53.9453 -175.8779 3.9669 58.1695 -121.9858 -51.436 128.4087 -179.9911 0.2471 0.1599 -179.6019 179.8495 0.6686 -0.3006 -179.4815 0.0831 -179.7838 179.8443 -0.0226 0.2036 -179.8533 179.3561 -0.7008 -0.1836 178.7229 179.6839 -1.4097 0.0425 -178.856 -179.9007 1.2008 163.9793 -76.1486 43.3258 -17.1559 102.7161 -137.8095 45.4706 165.2247 -75.9147 44.5584 164.3878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0242029822 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection PMMA 3.900000 2.222000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10520000000002 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0.000000 3.627117 2.561533 3.109389 2.612796 1.398164 0.000000 2.941899 2.543588 2.949990 3.421895 1.404424 2.399136 0.000000 4.792100 3.851192 4.335092 4.007769 2.438509 1.399479 2.779487 0.000000 3.921912 2.765689 3.286082 2.360542 2.152846 1.089108 3.390198 2.153570 0.000000 4.289888 3.832092 4.214909 4.570173 2.434623 2.772584 1.393394 2.399348 3.861591 0.000000 2.695443 2.719145 2.989204 3.768411 2.148534 3.382019 1.086712 3.866182 4.285850 2.157553 0.000000 5.085699 4.374862 4.806389 4.832735 2.846106 2.435517 2.439282 1.398959 3.414220 1.404848 3.422931 0.000000 5.717733 4.716636 5.186434 4.677669 3.417460 2.156028 3.868041 1.088644 2.470571 3.390460 4.954735 2.153644 0.000000 4.959423 4.693527 5.009477 5.528712 3.415926 3.861725 2.150422 3.388205 4.950747 1.089177 2.480349 2.156439 4.293617 0.000000 6.560272 5.886581 6.284890 6.320402 4.357949 3.829182 3.823845 2.540977 4.693538 2.536186 4.692897 1.511927 2.746001 2.730849 0.000000 6.843324 6.371158 6.858615 6.875295 4.868738 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AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.1057,-1.415,-1.019;1.1051,-.691,-.4192;1.4069,-1.0864,.5829;2.0557,-.7117,-1.0063;.7725,.7888,-.2016;1.7212,1.6797,.3213;-.4897,1.2916,-.5231;1.4164,3.0253,.5186;2.7157,1.3114,.5737;-.7975,2.6408,-.3228;-1.225,.5989,-.9194;.1458,3.5318,.2007;2.1727,3.6971,.923;-1.7903,3.0082,-.5795;-.1908,4.9862,.4427;-1.092,5.2854,-.1037;-.3735,5.1859,1.5077;.6271,5.6472,.1301;-2.0717,-1.7832,.3514;-1.1966,-1.5637,-.1251;-2.6558,-2.8119,-.4174;-1.9257,-3.5898,-.6882;-3.4605,-3.2842,.1653;-3.1097,-2.4419,-1.357;.609,-3.9361,-.6261;.4435,-2.96,-.871;.579,-3.97,.7833;-.2599,-3.3888,1.1944;.4698,-5.0127,1.1164;1.5078,-3.578,1.242; 0.000000 1.372146 0.000000 2.089752 1.118732 0.000000 2.073009 1.117511 1.756977 0.000000 2.443329 1.532306 2.129418 2.132153 0.000000 3.739470 2.558946 2.796194 2.755632 1.402526 0.000000 2.815373 2.546573 3.236549 3.275088 1.396180 2.398287 0.000000 4.878387 3.845411 4.112211 4.086476 2.436184 1.393675 2.779269 0.000000 4.096610 2.754903 2.731792 2.650472 2.156447 1.090168 3.387957 2.151403 0.000000 4.213152 3.838030 4.424033 4.455096 2.430938 2.771718 1.398326 2.399450 3.861850 0.000000 2.415941 2.709892 3.467568 3.533901 2.131010 3.374506 1.085088 3.864212 4.273878 2.169799 0.000000 5.095185 4.374577 4.802564 4.807535 2.842277 2.434454 2.438562 1.404306 3.416681 1.399242 3.425749 0.000000 5.846166 4.711324 4.856340 4.813879 3.418071 2.153063 3.868637 1.089420 2.471493 3.389704 4.953530 2.158084 0.000000 4.832505 4.700350 5.323434 5.367691 3.411194 3.860934 2.154394 3.389595 4.951081 1.089259 2.497934 2.152117 4.293928 0.000000 6.572755 5.886719 6.280871 6.293916 4.354444 3.821432 3.830507 2.536572 4.687129 2.540710 4.708891 1.512344 2.734719 2.741584 0.000000 6.867913 6.375294 6.878655 6.832905 4.868773 4.592996 4.060685 3.433329 5.545298 2.669914 4.758781 2.167928 3.772999 2.428921 1.095617 0.000000 7.084208 6.358995 6.585316 6.855868 4.854758 4.253007 4.393546 2.974921 5.042496 3.163538 5.258918 2.171141 3.006898 3.332616 1.098842 1.767203 0.000000 7.174108 6.379923 6.793742 6.615796 4.871859 4.120032 4.543734 2.765603 4.833058 3.357521 5.478761 2.170567 2.611657 3.648537 1.097012 1.772257 1.763993 0.000000 2.598926 3.446500 3.555158 4.475108 3.874272 5.135943 3.566686 5.942712 5.704786 4.652932 2.829532 5.761020 6.955187 4.889044 7.026460 7.150619 7.265571 7.908393 0.000000 1.586578 2.479119 2.739947 3.475656 3.068804 4.385485 2.968267 5.319873 4.905189 4.228042 2.304047 5.279467 6.334570 4.632589 6.651004 6.849908 6.992874 7.442319 1.020241 0.000000 3.152643 4.317702 4.525825 5.191928 4.976418 6.314890 4.641259 7.178537 6.843738 5.761429 3.732677 6.962314 8.214480 5.886277 8.223549 8.252835 8.536909 9.090271 1.410823 1.942308 0.000000 2.994270 4.202513 4.357592 4.923037 5.166172 6.487406 5.090877 7.509018 6.867078 6.342473 4.253220 7.469876 8.514196 6.600257 8.822555 8.933392 9.178439 9.618138 2.089471 2.225690 1.100722 0.000000 4.196949 5.283114 5.356896 6.198336 5.885793 7.177386 5.498841 7.982433 7.709243 6.514290 4.610099 7.711404 9.002567 6.552741 8.897691 8.894953 9.114525 9.822426 2.053476 2.858280 1.100049 1.782533 0.000000 3.392330 4.659409 5.099041 5.458818 5.181154 6.568271 4.636682 7.341274 7.193800 5.678933 3.604248 6.979326 8.413684 5.661189 8.181515 8.084138 8.595175 9.033794 2.104764 2.438996 1.107129 1.779540 1.774705 0.000000 2.600629 3.289291 3.196706 3.554441 4.746772 5.802736 5.342874 7.100909 5.780477 6.732465 4.900595 7.527816 7.944191 7.347226 9.021643 9.391592 9.419579 9.613109 3.574406 3.023169 3.459254 2.558997 4.196693 4.073767 0.000000 1.588321 2.406216 2.559668 2.769834 3.822267 4.957861 4.366641 6.220967 5.049187 5.762766 3.930894 6.586383 7.108056 6.379164 8.079000 8.422134 8.525261 8.667134 3.034000 2.279478 3.135875 2.458339 4.052244 3.623576 1.019886 0.000000 3.162297 3.531912 3.006729 3.999948 4.863516 5.782473 5.525677 7.050177 5.701082 6.842616 5.198929 7.536880 7.832190 7.494396 8.995705 9.446761 9.233721 9.639477 3.463363 3.125474 3.639672 2.929790 4.143728 4.530217 1.410169 1.943002 0.000000 2.988076 3.427101 2.907419 4.167971 4.524084 5.511530 4.990878 6.663896 5.597463 6.240821 4.615401 7.003414 7.496757 6.812540 8.409027 8.810203 8.581172 9.141635 2.563455 2.439221 2.944682 2.521801 3.363670 3.940520 2.090140 2.223624 1.100230 0.000000 4.199494 4.630196 4.071676 5.051670 5.957074 6.854689 6.584303 8.115600 6.732983 7.890157 6.205459 8.599608 8.876824 8.504082 10.043397 10.487108 10.240886 10.706629 4.180249 4.026713 4.118977 3.319623 4.397768 5.053695 2.052998 2.857301 1.100076 1.782036 0.000000 3.428777 3.355072 2.579277 3.683848 4.657684 5.341995 5.551469 6.643427 5.080556 6.814493 5.439383 7.313644 7.312375 7.587724 8.767585 9.334350 8.967457 9.333641 4.102099 3.638768 4.547125 3.938897 5.092173 5.419147 2.103819 2.445295 1.107547 1.778424 1.775269 0.000000 1.4421059 0.3148382 0.2741148 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= 227 227 227 228 228 MxSgAt= 30 MxSgA2= 30. 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= 229 RedAO= T EigKep= 4.23D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 228 228 228 228 228 MxSgAt= 30 MxSgA2= 30. 1 -3.65754333e-01 3.90641536e+00 5.85793125e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 6 1 1 6 6 6 6 1 6 1 6 1 1 6 1 1 1 8 1 6 1 1 1 8 1 6 1 1 1 0.000958620 0.001731442 0.001681345 -0.001546465 -0.001993522 -0.001415284 0.000045025 0.000307970 0.000347422 0.000213756 0.000157291 -0.000129449 0.000236198 0.000052345 0.000040356 -0.000653931 0.000329034 0.000244967 -0.000441833 0.000492249 -0.000077458 -0.000541217 -0.000193335 0.000097112 0.000028543 -0.000184342 -0.000041167 0.000842938 -0.000170309 -0.000057645 0.000207147 -0.000285061 -0.000081815 0.000340714 -0.000543469 -0.000184019 0.000181761 0.000299642 -0.000032437 -0.000195960 0.000012549 0.000026583 -0.000041748 -0.000459230 0.000196325 -0.000092368 0.000187328 -0.000182366 -0.000056964 0.000270435 0.000167565 0.000102091 0.000209515 -0.000128606 -0.001913487 0.000384536 -0.000716425 0.000655455 -0.000115692 -0.000443233 0.001791276 -0.000228784 0.001101993 0.000184981 0.000048769 -0.000105759 -0.000498887 -0.000088529 0.000412632 0.000065823 0.000132547 -0.000289987 -0.000149937 -0.000871924 0.001806551 -0.000059239 -0.000363342 -0.000623620 0.000187962 0.001266188 -0.002320378 -0.000130963 0.000041682 0.000146919 0.000119316 -0.000591526 0.000030489 0.000161395 0.000165549 0.000529387 0.002320378 0.000676835 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.063442161922 -617.063442577319 -0.000000415397 -617.063442581315 -0.000000003997 -617.063442582210 -0.000000000895 -617.063442582301 -0.000000000091 -617.063442582296 0.000000000005 -617.063442582 6 6.113670335362e+02 -3.028400990652e+03 1.012954740052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=355931290. IVT= 430483 IEndB= 430483 NGot= 5502926848 MDV= 5155717086 LenX= 5155717086 LenY= 5155664204 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT42573.900S Tue Jul 9 16:41:44 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C H H C C C C H C H C H H C H H H O H C H H H O H C H H H -0.738059 -0.046404 0.070478 0.070018 0.142869 -0.203985 -0.195433 -0.199948 0.110485 -0.203192 0.148700 0.170523 0.108644 0.110279 -0.532392 0.154044 0.155824 0.149008 -0.698338 0.457793 -0.190428 0.110363 0.112298 0.103780 -0.719647 0.432728 -0.200160 0.128498 0.102327 0.089329 -1.00000 -10.16143 -10.15713 -10.15584 -10.14921 -10.14650 -10.14579 -10.13979 -10.13581 -0.92728 -0.92070 -0.86780 -0.81028 -0.73253 -0.69887 -0.65666 -0.60807 -0.60717 -0.58001 -0.56023 -0.52058 -0.44924 -0.43608 -0.42054 -0.41710 -0.40645 -0.38916 -0.38060 -0.37330 -0.37304 -0.35932 -0.35860 -0.35355 -0.35233 -0.34844 -0.31555 -0.30416 -0.29692 -0.28817 -0.26282 -0.25325 -0.20911 -0.19786 -0.19338 -0.18131 -0.15596 -0.14817 0.03965 0.04521 0.13344 0.14287 0.15565 0.16095 0.17059 0.17770 0.19964 0.20075 0.20325 0.21276 0.21732 0.21825 0.22155 0.22809 0.24107 0.25925 0.26732 0.26917 0.27203 0.29161 0.31773 0.34925 0.36144 0.37807 0.38956 0.39791 0.43207 0.51996 0.55074 0.55405 0.56103 0.57261 0.57927 0.58872 0.60128 0.60254 0.60616 0.61842 0.63339 0.63701 0.64421 0.66026 0.67106 0.68400 0.69431 0.71209 0.72021 0.73908 0.74926 0.76234 0.78093 0.78427 0.80954 0.83426 0.85420 0.86389 0.87020 0.88076 0.89372 0.90203 0.90879 0.91405 0.91738 0.93194 0.93628 0.94422 0.95957 0.97534 0.97718 0.98721 0.99210 1.02177 1.03030 1.04373 1.04687 1.06078 1.10543 1.11699 1.14816 1.15246 1.17917 1.20513 1.21179 1.22511 1.23279 1.25528 1.29894 1.30124 1.32898 1.36924 1.41807 1.42943 1.47101 1.47541 1.49972 1.51474 1.52465 1.52918 1.53342 1.54967 1.55217 1.56483 1.57875 1.58562 1.69083 1.74138 1.77700 1.78538 1.82994 1.83712 1.84985 1.85215 1.86086 1.87581 1.89482 1.91783 1.94427 1.95361 1.96727 2.02444 2.04359 2.07332 2.11633 2.12068 2.14271 2.15336 2.16908 2.17389 2.18827 2.19141 2.20589 2.21956 2.22941 2.24066 2.27344 2.31466 2.33715 2.35571 2.37425 2.38639 2.41209 2.44279 2.44758 2.47528 2.47823 2.48059 2.53545 2.54836 2.64225 2.65953 2.67085 2.68235 2.71278 2.80066 2.83479 2.86952 2.90695 2.92957 2.94016 2.97180 3.03299 3.14771 3.45204 3.93017 3.97341 4.13114 4.15673 4.17211 4.22995 4.26324 4.30071 4.30905 4.35642 4.38495 4.50944 4.76100 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C H H C C C C H C H C H H C H H H O H C H H H O H C H H H -0.730405 -0.020880 0.071026 0.069335 0.119143 -0.192597 -0.185957 -0.196902 0.107827 -0.201831 0.133324 0.168708 0.107826 0.110142 -0.532093 0.150513 0.155959 0.149950 -0.710495 0.442731 -0.201773 0.132519 0.105482 0.093453 -0.708116 0.430136 -0.197562 0.132930 0.104679 0.092929 -1.00000 5.38112758e-01 3.33605881e+00 9.82492849e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3677 8.4794 2.4972 8.9447 -88.6318 -113.5619 -88.8248 -0.3472 4.9626 -6.1223 8.3744 -16.5557 8.1813 -0.3472 4.9626 -6.1223 18.8485 87.0152 15.8642 -16.0304 6.0359 0.2884 0.8011 -5.2224 36.0531 -4.7435 -990.4317 -4714.4941 -268.6843 -210.8388 -28.7378 -120.4278 -190.0520 -48.9330 -90.0478 -889.0757 -209.5038 -792.4161 -22.2350 19.5007 -69.0925 0 -617.0634426 4.711E-9 2.935E-6 6.2261432,-12.3087682,6.082625,-0.2581564,3.6895783,-4.551763 C01 [X(C10H17O3)] 0.4585417 3.3897759 0.8652063 0.000001695 0.000000040 0.000002228 -0.000002122 0.000002771 -0.000003554 0.000001161 0.000000573 -0.000001514 -0.000002271 -0.000002717 -0.000003925 -0.000009758 -0.000002014 -0.000002226 0.000004030 0.000003412 0.000001785 0.000004398 -0.000004338 0.000003646 0.000000993 -0.000002401 -0.000002638 0.000000168 0.000000096 -0.000004856 0.000002771 0.000003870 0.000004962 -0.000002763 -0.000000025 0.000000783 -0.000004049 -0.000001900 -0.000009358 0.000001593 0.000001024 -0.000004741 -0.000000027 0.000000862 0.000000136 0.000003489 -0.000000931 -0.000002945 -0.000002017 -0.000000989 0.000003395 0.000001088 0.000000836 0.000003175 0.000000261 -0.000001224 0.000001012 0.000002977 -0.000001825 0.000005580 -0.000003280 0.000000522 -0.000001150 0.000002437 0.000001330 0.000002879 -0.000002631 -0.000000355 0.000002983 0.000000320 0.000000288 0.000004823 -0.000001362 0.000000072 0.000004990 -0.000000567 -0.000003380 -0.000001431 -0.000002256 0.000006406 -0.000001549 0.000000356 -0.000002919 0.000002813 0.000003012 0.000001086 -0.000001326 0.000001374 0.000000393 -0.000001001 0.000000980 0.000001435 -0.000002978 168.10520000000002 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.1057,-1.4151,-1.019;1.1051,-.691,-.4192;1.4069,-1.0864,.5829;2.0557,-.7117,-1.0063;.7725,.7888,-.2016;1.7212,1.6797,.3213;-.4897,1.2916,-.5231;1.4164,3.0253,.5186;2.7157,1.3114,.5737;-.7975,2.6408,-.3228;-1.225,.5989,-.9194;.1458,3.5318,.2007;2.1727,3.6971,.923;-1.7903,3.0082,-.5795;-.1908,4.9862,.4427;-1.092,5.2854,-.1037;-.3735,5.1859,1.5077;.6271,5.6472,.1301;-2.0717,-1.7832,.3514;-1.1966,-1.5637,-.1251;-2.6558,-2.8119,-.4174;-1.9257,-3.5898,-.6882;-3.4605,-3.2842,.1653;-3.1097,-2.4419,-1.357;.609,-3.9361,-.6261;.4435,-2.96,-.871;.579,-3.97,.7833;-.2599,-3.3888,1.1944;.4698,-5.0127,1.1164;1.5078,-3.578,1.242; Gaussian 09 GINC-KIMIK2210 EGARCIAP Opt freq EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10520000000002 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.1057,-1.415,-1.019;1.1051,-.691,-.4192;1.4069,-1.0864,.5829;2.0557,-.7117,-1.0063;.7725,.7888,-.2016;1.7212,1.6797,.3213;-.4897,1.2916,-.5231;1.4164,3.0253,.5186;2.7157,1.3114,.5737;-.7975,2.6408,-.3228;-1.225,.5989,-.9194;.1458,3.5318,.2007;2.1727,3.6971,.923;-1.7903,3.0082,-.5795;-.1908,4.9862,.4427;-1.092,5.2854,-.1037;-.3735,5.1859,1.5077;.6271,5.6472,.1301;-2.0717,-1.7832,.3514;-1.1966,-1.5637,-.1251;-2.6558,-2.8119,-.4174;-1.9257,-3.5898,-.6882;-3.4605,-3.2842,.1653;-3.1097,-2.4419,-1.357;.609,-3.9361,-.6261;.4435,-2.96,-.871;.579,-3.97,.7833;-.2599,-3.3888,1.1944;.4698,-5.0127,1.1164;1.5078,-3.578,1.242; 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 19 20 21 22 23 24 25 26 27 28 29 30 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 16 1 12 1 1 1 16 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 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 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 1 0 1 1 1 0 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 -5.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -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-22119.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 25 25 27 27 27 2 20 26 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 26 27 28 29 30 1.3721 1.5866 1.5883 1.1187 1.1175 1.5323 1.4025 1.3962 1.3937 1.0902 1.3983 1.0851 1.4043 1.0894 1.3992 1.0893 1.5123 1.0956 1.0988 1.097 1.0202 1.4108 1.1007 1.1 1.1071 1.0199 1.4102 1.1002 1.1001 1.1075 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 20 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 20 19 19 19 22 22 23 26 25 25 25 28 28 29 1 1 1 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 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 26 26 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 21 22 23 24 23 24 24 27 28 29 30 29 30 30 113.6414 108.5174 91.7741 113.6733 112.3413 114.4294 103.5676 105.8241 106.0922 121.3026 120.7509 117.9464 121.2076 119.2612 119.5308 120.8938 117.8285 121.2725 120.9344 119.7436 119.3219 121.3071 119.4904 119.2025 117.7101 120.7999 121.4808 111.4592 111.5202 111.5862 107.2789 107.8563 106.8983 104.9211 112.0082 109.1111 112.8658 108.1838 107.4146 107.0388 105.042 112.1432 109.1163 112.8069 108.173 107.3219 107.0568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 A50 A51 1 1 1 1 20 26 20 26 19 25 19 25 7 28 7 28 -1 -1 -2 -2 187.1118 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.0676 173.6749 180.6316 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 20 20 20 26 26 26 2 26 2 20 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 20 20 20 26 26 26 1 1 1 1 1 1 1 1 1 1 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 19 19 19 25 25 25 2 2 2 2 2 2 19 19 25 25 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 21 21 21 27 27 27 3 4 5 3 4 5 21 21 27 27 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 22 23 24 28 29 30 55.3212 172.522 -66.4253 -45.18 72.0208 -166.9265 -165.3994 -54.7837 60.6123 -53.9453 -175.8779 3.9669 58.1695 -121.9858 -51.436 128.4087 -179.9911 0.2471 0.1599 -179.6019 179.8495 0.6686 -0.3006 -179.4815 0.0831 -179.7838 179.8443 -0.0226 0.2036 -179.8533 179.3561 -0.7008 -0.1836 178.7229 179.6839 -1.4097 0.0425 -178.856 -179.9007 1.2008 163.9793 -76.1486 43.3258 -17.1559 102.7161 -137.8095 45.4706 165.2247 -75.9147 44.5584 164.3878 -76.7624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00110 0.00173 0.00339 0.00452 0.00918 0.01343 0.01556 0.01622 0.01713 0.01847 0.02055 0.02087 0.02204 0.02444 0.02624 0.02716 0.02734 0.02761 0.03323 0.04673 0.05008 0.05556 0.05969 0.06060 0.06134 0.07118 0.08503 0.09286 0.09421 0.09738 0.09941 0.10393 0.11550 0.11704 0.12191 0.12450 0.12937 0.13073 0.13562 0.14142 0.14322 0.14855 0.14925 0.18083 0.18308 0.18880 0.19019 0.19291 0.19401 0.19591 0.19822 0.20279 0.20441 0.25080 0.25339 0.27140 0.27963 0.29718 0.30459 0.30564 0.31478 0.32399 0.32501 0.32852 0.32933 0.33478 0.33622 0.34279 0.34608 0.34972 0.35353 0.35499 0.36562 0.37773 0.39496 0.40831 0.41431 0.42036 0.43877 0.46162 0.46909 0.47080 0.50726 Angle between quadratic step and forces= 80.05 degrees. 1 2 0.00023117 0.00000006 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.59298 2.99820 3.00149 2.11410 2.11179 2.89564 2.65039 2.63840 2.63366 2.06012 2.64245 2.05052 2.65375 2.05871 2.64418 2.05840 2.85792 2.07042 2.07651 2.07305 1.92798 2.66607 2.08006 2.07879 2.09217 1.92731 2.66483 2.07913 2.07884 2.09296 1.98342 1.89399 1.60176 1.98397 1.96072 1.99717 1.80760 1.84698 1.85166 2.11713 2.10750 2.05855 2.11547 2.08150 2.08621 2.10999 2.05650 2.11660 2.11070 2.08992 2.08256 2.11721 2.08550 2.08048 2.05443 2.10836 2.12024 1.94533 1.94640 1.94755 1.87237 1.88245 1.86573 1.83122 1.95491 1.90435 1.96988 1.88816 1.87474 1.86818 1.83333 1.95727 1.90444 1.96885 1.88798 1.87312 1.86849 3.26572 2.98569 3.03120 3.15262 0.96554 3.01108 -1.15934 -0.78854 1.25700 -2.91342 -2.88676 -0.95616 1.05788 -0.94152 -3.06965 0.06924 1.01525 -2.12905 -0.89773 2.24116 -3.14144 0.00431 0.00279 -3.13464 3.13897 0.01167 -0.00525 -3.13254 0.00145 -3.13782 3.13888 -0.00039 0.00355 -3.13903 3.13036 -0.01223 -0.00320 3.11930 3.13608 -0.02460 0.00074 -3.12163 -3.13986 0.02096 2.86198 -1.32904 0.75618 -0.29943 1.79273 -2.40523 0.79361 2.88371 -1.32496 0.77769 2.86911 -1.33976 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00010 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00005 0.00002 0.00000 0.00001 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00025 -0.00026 0.00008 0.00008 -0.00001 -0.00005 -0.00001 -0.00005 -0.00002 -0.00006 -0.00003 0.00000 0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00002 -0.00001 -0.00003 -0.00017 -0.00004 -0.00017 0.00003 0.00017 0.00006 0.00020 -0.00048 -0.00053 -0.00055 -0.00063 -0.00068 -0.00069 0.00055 0.00055 0.00055 -0.00006 -0.00005 -0.00003 -0.00001 -0.00004 -0.00010 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00005 0.00002 0.00000 0.00001 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00025 -0.00026 0.00008 0.00008 -0.00001 -0.00005 -0.00001 -0.00005 -0.00002 -0.00006 -0.00003 0.00000 0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00002 -0.00001 -0.00003 -0.00017 -0.00004 -0.00017 0.00003 0.00017 0.00006 0.00020 -0.00048 -0.00053 -0.00055 -0.00063 -0.00068 -0.00069 0.00055 0.00055 0.00055 -0.00006 -0.00005 -0.00003 2.59297 2.99815 3.00140 2.11410 2.11179 2.89562 2.65040 2.63839 2.63366 2.06012 2.64246 2.05052 2.65376 2.05871 2.64417 2.05840 2.85791 2.07042 2.07652 2.07304 1.92798 2.66606 2.08007 2.07879 2.09217 1.92733 2.66484 2.07913 2.07884 2.09296 1.98342 1.89399 1.60175 1.98398 1.96071 1.99716 1.80760 1.84698 1.85169 2.11712 2.10750 2.05856 2.11546 2.08150 2.08622 2.10999 2.05651 2.11660 2.11070 2.08993 2.08255 2.11721 2.08550 2.08047 2.05443 2.10835 2.12024 1.94534 1.94637 1.94756 1.87234 1.88248 1.86572 1.83118 1.95493 1.90434 1.96987 1.88817 1.87473 1.86819 1.83332 1.95726 1.90445 1.96885 1.88799 1.87311 1.86850 3.26576 2.98571 3.03119 3.15262 0.96549 3.01102 -1.15938 -0.78858 1.25695 -2.91345 -2.88702 -0.95642 1.05796 -0.94145 -3.06966 0.06919 1.01524 -2.12910 -0.89775 2.24110 -3.14146 0.00431 0.00280 -3.13461 3.13899 0.01167 -0.00526 -3.13258 0.00146 -3.13780 3.13886 -0.00040 0.00354 -3.13907 3.13037 -0.01224 -0.00324 3.11913 3.13604 -0.02478 0.00078 -3.12146 -3.13980 0.02116 2.86149 -1.32958 0.75563 -0.30005 1.79206 -2.40592 0.79416 2.88427 -1.32441 0.77763 2.86906 -1.33979 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.001229 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.149611e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 25 25 27 27 27 2 20 26 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 26 27 28 29 30 1.3721 1.5866 1.5883 1.1187 1.1175 1.5323 1.4025 1.3962 1.3937 1.0902 1.3983 1.0851 1.4043 1.0894 1.3992 1.0893 1.5123 1.0956 1.0988 1.097 1.0202 1.4108 1.1007 1.1 1.1071 1.0199 1.4102 1.1002 1.1001 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 20 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 20 19 19 19 22 22 23 26 25 25 25 28 28 29 1 1 1 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 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 26 26 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 21 22 23 24 23 24 24 27 28 29 30 29 30 30 113.6414 108.5174 91.7741 113.6733 112.3413 114.4294 103.5676 105.8241 106.0922 121.3026 120.7509 117.9464 121.2076 119.2612 119.5308 120.8938 117.8285 121.2725 120.9344 119.7436 119.3219 121.3071 119.4904 119.2025 117.7101 120.7999 121.4808 111.4592 111.5202 111.5862 107.2789 107.8563 106.8983 104.9211 112.0082 109.1111 112.8658 108.1838 107.4146 107.0388 105.042 112.1432 109.1163 112.8069 108.173 107.3219 107.0568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 1 1 1 20 26 20 19 25 19 7 28 7 -1 -1 -2 187.1118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.0676 173.6749 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 20 20 20 26 26 26 2 26 2 20 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 20 20 20 26 26 1 1 1 1 1 1 1 1 1 1 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 19 19 19 25 25 2 2 2 2 2 2 19 19 25 25 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 21 21 21 27 27 3 4 5 3 4 5 21 21 27 27 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 22 23 24 28 29 55.3212 172.522 -66.4253 -45.18 72.0208 -166.9265 -165.3994 -54.7837 60.6123 -53.9453 -175.8779 3.9669 58.1695 -121.9858 -51.436 128.4087 -179.9911 0.2471 0.1599 -179.6019 179.8495 0.6686 -0.3006 -179.4815 0.0831 -179.7838 179.8443 -0.0226 0.2036 -179.8533 179.3561 -0.7008 -0.1836 178.7229 179.6839 -1.4097 0.0425 -178.856 -179.9007 1.2008 163.9793 -76.1486 43.3258 -17.1559 102.7161 -137.8095 45.4706 165.2247 -75.9147 44.5584 164.3878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0253098020 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion PMMA 3.900000 2.222000 0.000000 1.372146 0.000000 2.089752 1.118732 0.000000 2.073009 1.117511 1.756977 0.000000 2.443329 1.532306 2.129418 2.132153 0.000000 3.739470 2.558946 2.796194 2.755632 1.402526 0.000000 2.815373 2.546573 3.236549 3.275088 1.396180 2.398287 0.000000 4.878387 3.845411 4.112211 4.086476 2.436184 1.393675 2.779269 0.000000 4.096610 2.754903 2.731792 2.650472 2.156447 1.090168 3.387957 2.151403 0.000000 4.213152 3.838030 4.424033 4.455096 2.430938 2.771718 1.398326 2.399450 3.861850 0.000000 2.415941 2.709892 3.467568 3.533901 2.131010 3.374506 1.085088 3.864212 4.273878 2.169799 0.000000 5.095185 4.374577 4.802564 4.807535 2.842277 2.434454 2.438562 1.404306 3.416681 1.399242 3.425749 0.000000 5.846166 4.711324 4.856340 4.813879 3.418071 2.153063 3.868637 1.089420 2.471493 3.389704 4.953530 2.158084 0.000000 4.832505 4.700350 5.323434 5.367691 3.411194 3.860934 2.154394 3.389595 4.951081 1.089259 2.497934 2.152117 4.293928 0.000000 6.572755 5.886719 6.280871 6.293916 4.354444 3.821432 3.830507 2.536572 4.687129 2.540710 4.708891 1.512344 2.734719 2.741584 0.000000 6.867913 6.375294 6.878655 6.832905 4.868773 4.592996 4.060685 3.433329 5.545298 2.669914 4.758781 2.167928 3.772999 2.428921 1.095617 0.000000 7.084208 6.358995 6.585316 6.855868 4.854758 4.253007 4.393546 2.974921 5.042496 3.163538 5.258918 2.171141 3.006898 3.332616 1.098842 1.767203 0.000000 7.174108 6.379923 6.793742 6.615796 4.871859 4.120032 4.543734 2.765603 4.833058 3.357521 5.478761 2.170567 2.611657 3.648537 1.097012 1.772257 1.763993 0.000000 2.598926 3.446500 3.555158 4.475108 3.874272 5.135943 3.566686 5.942712 5.704786 4.652932 2.829532 5.761020 6.955187 4.889044 7.026460 7.150619 7.265571 7.908393 0.000000 1.586578 2.479119 2.739947 3.475656 3.068804 4.385485 2.968267 5.319873 4.905189 4.228042 2.304047 5.279467 6.334570 4.632589 6.651004 6.849908 6.992874 7.442319 1.020241 0.000000 3.152643 4.317702 4.525825 5.191928 4.976418 6.314890 4.641259 7.178537 6.843738 5.761429 3.732677 6.962314 8.214480 5.886277 8.223549 8.252835 8.536909 9.090271 1.410823 1.942308 0.000000 2.994270 4.202513 4.357592 4.923037 5.166172 6.487406 5.090877 7.509018 6.867078 6.342473 4.253220 7.469876 8.514196 6.600257 8.822555 8.933392 9.178439 9.618138 2.089471 2.225690 1.100722 0.000000 4.196949 5.283114 5.356896 6.198336 5.885793 7.177386 5.498841 7.982433 7.709243 6.514290 4.610099 7.711404 9.002567 6.552741 8.897691 8.894953 9.114525 9.822426 2.053476 2.858280 1.100049 1.782533 0.000000 3.392330 4.659409 5.099041 5.458818 5.181154 6.568271 4.636682 7.341274 7.193800 5.678933 3.604248 6.979326 8.413684 5.661189 8.181515 8.084138 8.595175 9.033794 2.104764 2.438996 1.107129 1.779540 1.774705 0.000000 2.600629 3.289291 3.196706 3.554441 4.746772 5.802736 5.342874 7.100909 5.780477 6.732465 4.900595 7.527816 7.944191 7.347226 9.021643 9.391592 9.419579 9.613109 3.574406 3.023169 3.459254 2.558997 4.196693 4.073767 0.000000 1.588321 2.406216 2.559668 2.769834 3.822267 4.957861 4.366641 6.220967 5.049187 5.762766 3.930894 6.586383 7.108056 6.379164 8.079000 8.422134 8.525261 8.667134 3.034000 2.279478 3.135875 2.458339 4.052244 3.623576 1.019886 0.000000 3.162297 3.531912 3.006729 3.999948 4.863516 5.782473 5.525677 7.050177 5.701082 6.842616 5.198929 7.536880 7.832190 7.494396 8.995705 9.446761 9.233721 9.639477 3.463363 3.125474 3.639672 2.929790 4.143728 4.530217 1.410169 1.943002 0.000000 2.988076 3.427101 2.907419 4.167971 4.524084 5.511530 4.990878 6.663896 5.597463 6.240821 4.615401 7.003414 7.496757 6.812540 8.409027 8.810203 8.581172 9.141635 2.563455 2.439221 2.944682 2.521801 3.363670 3.940520 2.090140 2.223624 1.100230 0.000000 4.199494 4.630196 4.071676 5.051670 5.957074 6.854689 6.584303 8.115600 6.732983 7.890157 6.205459 8.599608 8.876824 8.504082 10.043397 10.487108 10.240886 10.706629 4.180249 4.026713 4.118977 3.319623 4.397768 5.053695 2.052998 2.857301 1.100076 1.782036 0.000000 3.428777 3.355072 2.579277 3.683848 4.657684 5.341995 5.551469 6.643427 5.080556 6.814493 5.439383 7.313644 7.312375 7.587724 8.767585 9.334350 8.967457 9.333641 4.102099 3.638768 4.547125 3.938897 5.092173 5.419147 2.103819 2.445295 1.107547 1.778424 1.775269 0.000000 1.4421059 0.3148382 0.2741148 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= 229 RedAO= T EigKep= 4.23D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 228 228 228 228 228 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -617.063442582283 -617.063442582 1 6.113670337798e+02 -3.028400988181e+03 1.012954737337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=355931290. IVT= 430483 IEndB= 430483 NGot= 5502926848 MDV= 5155717086 LenX= 5155717086 LenY= 5155664204 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 3.9000, EpsInf= 2.2220) 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= 5502926315 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=359469770. 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.76D-15 1.08D-09 XBig12= 1.44D+02 5.23D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.76D-15 1.08D-09 XBig12= 2.40D+01 1.05D+00. 90 vectors produced by pass 2 Test12= 9.76D-15 1.08D-09 XBig12= 1.38D-01 5.97D-02. 90 vectors produced by pass 3 Test12= 9.76D-15 1.08D-09 XBig12= 3.99D-04 2.81D-03. 90 vectors produced by pass 4 Test12= 9.76D-15 1.08D-09 XBig12= 4.24D-07 7.68D-05. 59 vectors produced by pass 5 Test12= 9.76D-15 1.08D-09 XBig12= 2.47D-10 1.59D-06. 4 vectors produced by pass 6 Test12= 9.76D-15 1.08D-09 XBig12= 1.77D-13 4.07D-08. 1 vectors produced by pass 7 Test12= 9.76D-15 1.08D-09 XBig12= 1.72D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 514 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.705 -3.616 190.126 18.120 12.666 93.138 194.227 -6.686 213.541 26.269 19.280 122.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1530.800S Tue Jul 9 16:42:51 2024 -10.16143 -10.15713 -10.15584 -10.14921 -10.14650 -10.14579 -10.13979 -10.13581 -0.92728 -0.92070 -0.86780 -0.81028 -0.73253 -0.69887 -0.65666 -0.60807 -0.60717 -0.58001 -0.56023 -0.52058 -0.44924 -0.43608 -0.42054 -0.41710 -0.40645 -0.38916 -0.38060 -0.37330 -0.37304 -0.35932 -0.35860 -0.35355 -0.35233 -0.34844 -0.31555 -0.30416 -0.29692 -0.28817 -0.26282 -0.25325 -0.20911 -0.19786 -0.19338 -0.18131 -0.15596 -0.14817 0.03965 0.04521 0.13344 0.14287 0.15565 0.16095 0.17059 0.17770 0.19964 0.20075 0.20325 0.21276 0.21732 0.21825 0.22155 0.22809 0.24107 0.25925 0.26732 0.26917 0.27203 0.29161 0.31773 0.34925 0.36144 0.37807 0.38956 0.39791 0.43207 0.51996 0.55074 0.55405 0.56103 0.57261 0.57927 0.58872 0.60128 0.60254 0.60616 0.61842 0.63339 0.63701 0.64421 0.66026 0.67106 0.68400 0.69431 0.71209 0.72021 0.73908 0.74926 0.76234 0.78093 0.78427 0.80954 0.83426 0.85420 0.86389 0.87020 0.88076 0.89372 0.90203 0.90879 0.91405 0.91738 0.93194 0.93628 0.94422 0.95957 0.97534 0.97718 0.98721 0.99210 1.02177 1.03030 1.04373 1.04687 1.06078 1.10543 1.11699 1.14816 1.15246 1.17917 1.20513 1.21179 1.22511 1.23279 1.25528 1.29894 1.30124 1.32898 1.36924 1.41807 1.42943 1.47101 1.47541 1.49972 1.51474 1.52465 1.52918 1.53342 1.54967 1.55217 1.56483 1.57875 1.58562 1.69083 1.74138 1.77700 1.78538 1.82994 1.83712 1.84985 1.85215 1.86086 1.87581 1.89482 1.91783 1.94427 1.95361 1.96727 2.02444 2.04359 2.07332 2.11633 2.12068 2.14271 2.15336 2.16908 2.17389 2.18827 2.19141 2.20589 2.21956 2.22941 2.24066 2.27344 2.31466 2.33715 2.35571 2.37425 2.38639 2.41209 2.44279 2.44758 2.47528 2.47823 2.48059 2.53545 2.54836 2.64225 2.65953 2.67085 2.68235 2.71278 2.80066 2.83479 2.86952 2.90695 2.92957 2.94016 2.97180 3.03299 3.14771 3.45204 3.93017 3.97341 4.13114 4.15673 4.17211 4.22996 4.26324 4.30071 4.30905 4.35642 4.38495 4.50944 4.76100 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C H H C C C C H C H C H H C H H H O H C H H H O H C H H H -0.730405 -0.020879 0.071026 0.069334 0.119144 -0.192597 -0.185957 -0.196902 0.107826 -0.201831 0.133324 0.168708 0.107826 0.110142 -0.532093 0.150513 0.155959 0.149950 -0.710495 0.442731 -0.201773 0.132519 0.105482 0.093453 -0.708117 0.430136 -0.197562 0.132930 0.104679 0.092929 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 5 6 7 8 10 12 15 19 21 25 27 O C C C C C C C C O C O C -0.730405 0.119481 0.119144 -0.084770 -0.052633 -0.089075 -0.091689 0.168708 -0.075672 -0.267764 0.129681 -0.277980 0.132976 -1.00000 5.38113561e-01 3.33605689e+00 9.82493203e-01 1.51704772e+02 -3.61647416e+00 1.90125634e+02 1.81197393e+01 1.26655490e+01 9.31381600e+01 -16.9928 0.0005 0.0009 0.0012 13.3713 23.3303 24.6327 34.3046 46.6304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9892 33.9028 45.5944 57.1901 86.8488 105.0562 118.5392 121.1881 134.0304 144.4209 160.7971 196.4443 212.3173 223.3027 278.9032 297.7323 336.8327 370.7332 423.8547 425.7131 495.3412 579.5232 655.2702 714.0079 743.0210 812.3691 837.3620 862.1243 952.7674 966.2309 1006.3875 1020.5837 1041.8893 1053.8028 1072.4671 1080.4200 1089.0943 1092.2802 1142.6402 1158.4621 1173.9461 1180.7797 1195.6890 1203.2504 1211.2953 1222.3954 1239.8806 1276.7035 1331.0695 1348.6006 1408.5157 1439.7222 1453.7786 1498.5535 1508.8369 1511.2100 1516.5842 1519.7979 1523.2039 1526.0600 1552.5003 1555.8142 1559.6391 1587.1343 1628.5663 1645.2195 1669.2276 2722.2743 2771.3376 2787.9339 2883.0804 2937.4038 2948.8458 3016.0282 3022.4349 3028.0277 3053.7481 3060.1711 3080.1885 3110.9996 3142.9680 3158.2451 3164.7482 3221.4334 3.4525 1.1073 3.5926 4.3041 2.3849 5.8604 2.9733 2.6277 2.3416 2.4400 3.0311 1.6688 2.0727 1.5062 4.2865 3.2221 5.5601 3.2793 3.9147 3.8659 2.5600 5.8017 6.9221 3.5029 3.9742 1.2972 5.0380 1.2508 1.2632 1.2794 1.1193 1.4018 2.6753 1.8032 1.5017 1.8321 2.3794 5.9362 1.8412 1.8506 1.4020 1.2247 2.3161 1.2840 1.2654 1.4771 2.4297 1.0783 2.2757 1.9493 1.4939 1.2452 2.2858 1.1327 1.1417 1.0491 1.0587 1.0959 1.1150 1.0487 1.0744 1.0989 2.1795 1.0929 5.6361 1.0935 5.6057 1.0762 1.0618 1.0921 1.0625 1.0624 1.0714 1.0705 1.0671 1.0401 1.1049 1.1041 1.0973 1.1015 1.0856 1.0893 1.0934 1.0902 0.0012 0.0007 0.0044 0.0083 0.0106 0.0381 0.0246 0.0227 0.0248 0.0300 0.0462 0.0379 0.0550 0.0443 0.1965 0.1683 0.3717 0.2656 0.4144 0.4128 0.3701 1.1480 1.7512 1.0522 1.2927 0.5044 2.0813 0.5478 0.6756 0.7037 0.6679 0.8603 1.7111 1.1798 1.0177 1.2600 1.6628 4.1728 1.4164 1.4633 1.1384 1.0061 1.9509 1.0953 1.0939 1.3004 2.2007 1.0355 2.3756 2.0888 1.7462 1.5208 2.8464 1.4987 1.5314 1.4117 1.4347 1.4913 1.5241 1.4389 1.5258 1.5672 3.1236 1.6220 8.8072 1.7440 9.2027 4.6992 4.8046 5.0011 5.2035 5.4010 5.4893 5.7373 5.7432 5.6187 6.0709 6.0920 6.1340 6.2811 6.3185 6.4019 6.4521 6.6661 1.1781 0.1094 0.2676 0.2637 6.9644 3.3033 2.9899 15.0917 0.6925 7.9377 3.7223 3.8434 13.2396 1.1041 16.3789 1.4964 43.1805 21.3375 13.7585 17.4877 7.3318 31.3209 0.4662 0.8295 1.8704 45.7997 3.9504 4.4682 0.0864 22.7074 194.0344 17.3570 5.6295 12.2115 12.5359 62.9405 75.3949 105.7011 177.1360 142.2976 2.4133 53.9268 56.1633 2.3342 1.9800 1.6721 0.9643 1.5874 22.3615 0.3168 141.6662 1.0289 28.2672 37.0871 9.1272 6.0045 14.6816 2.8999 35.4196 0.5728 15.2907 8.9132 27.8216 77.0311 15.0580 39.8734 1.6445 1411.1579 727.3167 672.8725 1796.7887 273.8225 599.5899 20.0168 19.7804 61.8862 51.2749 53.0513 37.2966 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