Gaussian 09 GINC-KIMIK2030 CBGUSER 000066357 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.12659999999994 0 1 AuxInfo=1/0/N:15,14,11,9,10,7,8,4,5,13,6,12,3,1,2/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:29OOO1CCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s6;s6;s7;s8;s9s10;s2s3;s12;s13;s13;s4;s4;s5;s5;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15884.inp" -scrdir="/scratch/" chk=000066357.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066357 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 14 15 15 4 6 5 12 12 5 16 17 18 19 7 8 9 20 10 21 11 22 11 23 24 13 14 15 25 26 27 28 29 1.4225 1.3701 1.4315 1.3609 1.2229 1.5165 1.0979 1.0953 1.0963 1.0955 1.3903 1.3904 1.395 1.0857 1.3949 1.0863 1.3948 1.0861 1.3948 1.0861 1.0861 1.4895 1.498 1.3412 1.095 1.095 1.0954 1.0856 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 1 1 1 5 5 16 2 2 2 4 4 18 1 1 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 2 2 3 12 12 14 13 13 13 25 25 26 13 13 28 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 6 12 5 16 17 16 17 17 4 18 19 18 19 19 7 8 8 9 20 20 10 21 21 11 22 22 11 23 23 10 24 24 3 13 13 14 15 15 25 26 27 26 27 27 28 29 29 116.7603 115.7007 109.0458 111.0622 109.6084 107.2634 109.8962 109.9283 109.048 108.4608 109.7899 109.6818 110.1127 109.72 119.6861 119.6769 120.637 119.6857 122.6388 117.652 119.68 120.5403 119.7797 119.995 120.0366 119.9673 120.0029 119.9989 119.9982 119.9993 120.0016 119.999 125.8785 109.5662 124.5553 120.3239 117.3106 122.3655 110.5738 110.5634 111.9327 108.7041 107.4612 107.4684 120.8225 122.6852 116.4923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 6 6 6 4 4 12 12 12 5 5 1 1 1 16 16 16 17 17 17 1 1 8 8 1 1 7 7 6 6 20 20 6 6 21 21 7 7 22 22 8 8 23 23 2 2 3 3 12 12 12 15 15 15 12 12 14 14 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 4 4 4 6 6 5 5 5 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 5 16 17 7 8 4 18 19 3 13 2 18 19 2 18 19 2 18 19 9 20 9 20 10 21 10 21 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 24 14 15 14 15 25 26 27 25 26 27 28 29 28 29 -150.956 -32.9621 88.7012 -30.0027 150.049 179.9989 -60.6016 59.278 0.0125 -179.95 59.1174 -59.5212 179.6402 -61.2413 -179.8799 59.2815 179.2831 60.6445 -60.1941 -179.9442 -1.7464 0.0036 178.2014 179.9543 -0.0891 0.0065 179.9631 -0.0101 179.5936 -178.2968 1.3069 -0.0101 -179.991 -179.967 0.0522 0.0065 179.9111 -179.5975 0.3072 0.0037 -179.901 179.9845 0.0799 -0.0327 179.9473 -179.9958 -0.0158 -60.1022 60.3387 -179.8807 119.9189 -119.6402 0.1403 -179.9902 0.0158 -0.0106 179.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6288 LenP2D= 20782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.51D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00367 0.00792 0.00907 0.01277 0.01427 0.01912 0.02156 0.02157 0.02158 0.02159 0.02182 0.02188 0.02193 0.02210 0.02217 0.02249 0.02852 0.02882 0.05328 0.05499 0.05742 0.06000 0.06324 0.07221 0.07287 0.10815 0.11179 0.13276 0.13756 0.15292 0.15961 0.15999 0.16000 0.16000 0.16005 0.16010 0.16015 0.16037 0.16087 0.21395 0.21927 0.22014 0.22237 0.23314 0.23863 0.24817 0.25003 0.25089 0.25292 0.26139 0.29775 0.31241 0.32721 0.33304 0.34021 0.34096 0.34197 0.34206 0.34242 0.34271 0.34372 0.35249 0.35264 0.35269 0.35302 0.35327 0.35404 0.35665 0.37672 0.41999 0.42317 0.43200 0.46431 0.46578 0.47228 0.48464 0.51378 0.52894 0.57854 0.90737 RFO step: Lambda=-7.02845686D-07. 1 2 3 0.00280799 0.00000606 0.00000000 0.00000241 0.00000092 0.00000092 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 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 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 D53 D54 D55 D56 D57 2.77397 2.65771 2.80557 2.65060 2.37382 2.86747 2.09461 2.09817 2.08595 2.08964 2.67874 2.67843 2.67448 2.06760 2.66135 2.06814 2.66759 2.07111 2.67860 2.07066 2.06916 2.83553 2.86180 2.57353 2.08741 2.08807 2.08479 2.06987 2.07023 2.05415 2.01535 1.87687 1.92949 1.91765 1.92635 1.90999 1.90337 1.87499 1.90935 1.89954 1.94446 1.93854 1.89634 2.17209 2.01021 2.10087 2.08029 2.11827 2.08462 2.08913 2.07152 2.12254 2.10969 2.07917 2.09433 2.10413 2.08347 2.09558 2.08227 2.10058 2.10034 2.13383 1.93733 2.21203 2.07518 2.04320 2.16479 1.93685 1.93857 1.93227 1.85653 1.90020 1.89726 2.11779 2.10443 2.06096 -3.10903 -1.00495 1.09670 -0.01933 3.12702 -3.09986 -0.98671 1.08289 -0.02753 3.11387 1.32015 -0.77078 -2.88749 -0.78590 -2.87684 1.28964 -2.88067 1.31158 -0.80513 -3.13655 0.00510 0.00006 -3.14147 3.13616 -0.00556 -0.00089 3.14058 0.00076 -3.14126 -3.14090 0.00027 0.00093 -3.14134 -3.14054 0.00038 -0.00072 3.14120 3.14129 0.00004 -0.00013 3.14113 -3.14103 0.00022 -0.01021 3.13626 3.13119 -0.00552 -1.01016 1.05128 -3.12231 2.12619 -2.09556 0.01403 3.13693 -0.00176 0.00050 -3.13819 -0.00008 0.00005 -0.00001 0.00015 0.00030 -0.00024 -0.00004 0.00004 -0.00001 0.00000 -0.00008 -0.00002 -0.00008 -0.00003 -0.00008 -0.00002 -0.00007 -0.00001 -0.00005 -0.00002 -0.00003 -0.00010 -0.00003 -0.00001 -0.00002 -0.00001 -0.00005 -0.00005 -0.00002 -0.00015 -0.00008 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00008 -0.00004 0.00001 0.00004 -0.00008 0.00000 0.00001 -0.00008 0.00007 -0.00005 -0.00003 0.00008 -0.00005 -0.00003 0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00001 -0.00014 0.00012 0.00003 -0.00003 -0.00002 0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00008 0.00008 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00022 0.00011 0.00037 0.00042 -0.00052 -0.00016 0.00018 -0.00010 0.00001 -0.00012 0.00007 -0.00018 -0.00011 -0.00016 -0.00010 -0.00015 -0.00001 -0.00016 -0.00001 -0.00008 -0.00037 -0.00013 -0.00001 -0.00008 -0.00001 -0.00014 -0.00011 -0.00005 -0.00025 -0.00022 0.00019 -0.00010 -0.00019 0.00024 -0.00005 -0.00009 0.00034 -0.00009 -0.00014 0.00026 -0.00018 -0.00019 0.00030 -0.00042 0.00012 -0.00020 -0.00030 0.00050 -0.00007 -0.00025 0.00032 0.00017 -0.00014 -0.00003 -0.00001 -0.00002 0.00004 -0.00001 -0.00004 0.00005 -0.00030 0.00027 0.00002 -0.00024 -0.00013 0.00037 -0.00028 -0.00015 0.00009 -0.00027 0.00034 0.00028 0.00014 -0.00051 0.00037 -0.00305 -0.00270 -0.00300 0.00394 0.00340 0.00046 0.00092 0.00056 -0.00127 0.00015 -0.00079 -0.00104 -0.00085 -0.00093 -0.00118 -0.00099 -0.00093 -0.00118 -0.00100 -0.00069 -0.00059 -0.00012 -0.00002 0.00059 0.00025 0.00007 -0.00027 0.00009 0.00002 0.00000 -0.00007 0.00001 -0.00020 0.00036 0.00015 -0.00001 -0.00008 0.00006 -0.00001 -0.00004 0.00003 0.00017 0.00024 -0.00103 -0.00072 0.00047 0.00078 0.00067 0.00006 0.00037 0.00034 -0.00027 0.00004 -0.00013 -0.00018 0.00019 0.00015 -0.00023 0.00001 -0.00025 -0.00002 0.00008 -0.00030 0.00005 0.00001 0.00006 0.00005 -0.00002 -0.00006 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00006 -0.00002 0.00000 -0.00003 0.00006 0.00002 0.00001 -0.00001 -0.00005 -0.00004 0.00000 -0.00027 -0.00013 0.00011 0.00039 0.00002 -0.00002 -0.00045 -0.00006 0.00026 0.00012 0.00027 0.00032 -0.00071 -0.00024 -0.00021 0.00001 0.00019 -0.00005 -0.00006 0.00011 -0.00013 -0.00007 0.00021 -0.00010 0.00013 -0.00003 -0.00003 0.00003 0.00000 0.00012 -0.00016 0.00004 -0.00037 0.00024 0.00013 0.00002 0.00001 -0.00002 -0.00005 -0.00001 0.00011 -0.00005 0.00003 -0.00004 -0.00005 -0.00018 0.00023 0.00020 0.00048 0.00067 -0.00108 -0.00052 0.00020 0.00081 0.00075 0.00069 -0.00032 -0.00177 -0.00227 -0.00169 -0.00230 -0.00280 -0.00222 -0.00193 -0.00243 -0.00185 0.00023 -0.00031 -0.00036 -0.00090 -0.00010 -0.00003 0.00044 0.00051 0.00002 -0.00002 0.00055 0.00051 -0.00018 0.00006 -0.00025 -0.00001 0.00024 -0.00001 0.00028 0.00003 -0.00016 0.00009 -0.00040 -0.00015 0.00066 0.00022 -0.00040 -0.00085 0.00005 -0.00004 -0.00003 0.00053 0.00044 0.00045 0.00053 -0.00012 0.00006 -0.00059 -0.00023 0.00023 -0.00014 0.00035 0.00050 -0.00082 -0.00011 0.00019 -0.00004 0.00006 -0.00014 0.00001 -0.00020 -0.00010 -0.00016 -0.00007 -0.00015 0.00000 -0.00010 -0.00004 -0.00007 -0.00040 -0.00007 0.00002 -0.00007 -0.00003 -0.00019 -0.00015 -0.00005 -0.00052 -0.00036 0.00030 0.00028 -0.00017 0.00022 -0.00050 -0.00015 0.00059 0.00003 0.00013 0.00058 -0.00089 -0.00043 0.00009 -0.00040 0.00031 -0.00025 -0.00036 0.00061 -0.00020 -0.00032 0.00053 0.00007 -0.00001 -0.00006 -0.00004 0.00000 0.00004 0.00011 -0.00020 0.00009 -0.00067 0.00052 0.00015 -0.00023 -0.00012 0.00034 -0.00033 -0.00016 0.00021 -0.00031 0.00036 0.00024 0.00008 -0.00069 0.00061 -0.00285 -0.00223 -0.00233 0.00287 0.00288 0.00066 0.00174 0.00131 -0.00058 -0.00017 -0.00256 -0.00331 -0.00254 -0.00322 -0.00397 -0.00321 -0.00286 -0.00361 -0.00285 -0.00046 -0.00090 -0.00048 -0.00092 0.00049 0.00023 0.00051 0.00024 0.00011 0.00000 0.00055 0.00043 -0.00017 -0.00014 0.00011 0.00014 0.00022 -0.00009 0.00034 0.00002 -0.00020 0.00012 -0.00023 0.00009 -0.00037 -0.00051 0.00007 -0.00006 0.00072 0.00002 0.00034 0.00087 0.00016 0.00049 0.00040 -0.00030 0.00026 -0.00045 2.77374 2.65794 2.80543 2.65095 2.37432 2.86665 2.09450 2.09836 2.08591 2.08971 2.67860 2.67844 2.67428 2.06750 2.66119 2.06807 2.66744 2.07110 2.67850 2.07063 2.06908 2.83514 2.86173 2.57355 2.08734 2.08805 2.08460 2.06972 2.07018 2.05363 2.01499 1.87717 1.92977 1.91748 1.92657 1.90949 1.90323 1.87559 1.90938 1.89967 1.94504 1.93765 1.89591 2.17218 2.00981 2.10119 2.08003 2.11792 2.08524 2.08893 2.07119 2.12307 2.10976 2.07916 2.09427 2.10409 2.08347 2.09562 2.08238 2.10038 2.10043 2.13316 1.93784 2.21218 2.07496 2.04309 2.16513 1.93652 1.93841 1.93248 1.85621 1.90057 1.89750 2.11788 2.10374 2.06157 -3.11188 -1.00718 1.09436 -0.01646 3.12990 -3.09920 -0.98497 1.08419 -0.02812 3.11371 1.31760 -0.77409 -2.89003 -0.78913 -2.88081 1.28643 -2.88353 1.30797 -0.80798 -3.13701 0.00420 -0.00043 3.14079 3.13665 -0.00533 -0.00038 3.14082 0.00087 -3.14126 -3.14035 0.00070 0.00076 -3.14148 -3.14043 0.00052 -0.00050 3.14111 -3.14155 0.00006 -0.00033 3.14125 -3.14126 0.00031 -0.01058 3.13576 3.13126 -0.00559 -1.00943 1.05130 -3.12197 2.12706 -2.09540 0.01452 3.13733 -0.00206 0.00076 -3.13864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000296 0.000053 0.008782 0.002807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.768155e-07 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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 14 15 15 4 6 5 12 12 5 16 17 18 19 7 8 9 20 10 21 11 22 11 23 24 13 14 15 25 26 27 28 29 1.4679 1.4064 1.4846 1.4026 1.2562 1.5174 1.1084 1.1103 1.1038 1.1058 1.4175 1.4174 1.4153 1.0941 1.4083 1.0944 1.4116 1.096 1.4175 1.0957 1.0949 1.5005 1.5144 1.3619 1.1046 1.105 1.1032 1.0953 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 5 1 1 1 5 5 16 2 2 2 4 4 18 1 1 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 2 2 3 12 12 14 13 13 13 25 25 26 13 13 28 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 6 12 5 16 17 16 17 17 4 18 19 18 19 19 7 8 8 9 20 20 10 21 21 11 22 22 11 23 23 10 24 24 3 13 13 14 15 15 25 26 27 26 27 27 28 29 29 117.6942 115.471 107.5366 110.5516 109.8731 110.3717 109.4344 109.0553 107.4293 109.3978 108.8354 111.4092 111.0703 108.6523 124.4516 115.1767 120.3712 119.1916 121.3682 119.4402 119.6982 118.6892 121.6126 120.8761 119.1277 119.9962 120.5578 119.3742 120.068 119.305 120.3545 120.3405 122.2595 111.0007 126.7398 118.8993 117.067 124.0331 110.9733 111.0719 110.7111 106.3713 108.8737 108.7051 121.3406 120.5749 118.0843 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 D53 D54 D55 D56 6 6 6 4 4 12 12 12 5 5 1 1 1 16 16 16 17 17 17 1 1 8 8 1 1 7 7 6 6 20 20 6 6 21 21 7 7 22 22 8 8 23 23 2 2 3 3 12 12 12 15 15 15 12 12 14 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 4 4 4 6 6 5 5 5 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 5 16 17 7 8 4 18 19 3 13 2 18 19 2 18 19 2 18 19 9 20 9 20 10 21 10 21 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 24 14 15 14 15 25 26 27 25 26 27 28 29 28 -178.1342 -57.5794 62.8361 -1.1073 179.1649 -177.609 -56.534 62.0448 -1.5776 178.4117 75.6392 -44.1624 -165.441 -45.029 -164.8306 73.8908 -165.0503 75.148 -46.1305 -179.7112 0.2924 0.0033 180.0068 179.6886 -0.3185 -0.0512 179.9417 0.0434 -179.9809 -179.9601 0.0156 0.0533 -179.9858 -179.9394 0.0215 -0.0415 179.9778 -180.0171 0.0022 -0.0073 179.9734 -179.968 0.0127 -0.585 179.6947 179.4037 -0.3165 -57.8776 60.2339 -178.8954 121.8217 -120.0668 0.804 179.7331 -0.1006 0.0286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 192.12659999999994 AuxInfo=1/0/N:15,14,11,9,10,7,8,4,5,13,6,12,3,1,2/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:29OOO1CCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s6;s6;s7;s8;s9s10;s2s3;s12;s13;s13;s4;s4;s5;s5;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.786250 0.000000 4.768704 2.301835 0.000000 1.422467 2.401225 4.206535 0.000000 2.393971 1.431474 2.714941 1.516510 0.000000 1.370084 3.807924 5.974615 2.378142 3.611104 0.000000 2.386802 4.667015 6.815137 2.774924 4.246086 1.390309 0.000000 2.386774 4.443821 6.612431 3.607740 4.599133 1.390405 2.415861 0.000000 3.658726 5.867173 8.088325 4.144644 5.590351 2.408304 1.394980 2.789753 0.000000 3.658587 5.691050 7.918104 4.742629 5.862859 2.408232 2.789630 1.394882 2.415928 0.000000 4.150917 6.302880 8.575830 4.957200 6.278794 2.780833 2.415992 2.416010 1.394838 1.394845 0.000000 4.054911 1.360928 1.222918 3.661643 2.364516 5.124273 6.027010 5.640457 7.218283 6.898607 7.598378 0.000000 4.855489 2.329867 2.404222 4.715206 3.661543 5.689424 6.675769 5.896682 7.701050 7.036188 7.859756 1.489452 0.000000 4.632947 2.701582 3.732483 4.748756 4.127288 5.130220 6.119318 5.082483 6.940922 6.046398 6.908799 2.591456 1.498037 0.000000 6.134286 3.560499 2.804508 5.961395 4.771996 7.010881 8.013120 7.171927 9.040504 8.303818 9.170639 2.418719 1.341155 2.488741 0.000000 2.085958 2.626553 4.582331 1.097873 2.119745 2.523285 2.593439 3.713541 3.815763 4.650072 4.691296 3.906695 4.778898 4.626937 6.053978 0.000000 2.066130 3.351343 4.822155 1.095326 2.151773 2.880509 2.930266 4.220200 4.297223 5.262035 5.293125 4.495082 5.680648 5.821284 6.872420 1.795778 0.000000 2.643409 2.060301 2.687367 2.149776 1.096293 4.000416 4.769692 4.906239 6.140728 6.247261 6.771040 2.635240 3.994166 4.626306 4.969044 3.036460 2.486915 0.000000 3.345126 2.076331 2.686083 2.154650 1.095509 4.459393 4.853791 5.541652 6.180275 6.733836 7.006262 2.645605 4.009891 4.647682 4.981138 2.445335 2.490059 1.792343 0.000000 2.668886 4.727356 6.709687 2.530154 4.035032 2.177106 1.085661 3.414573 2.128466 3.874370 3.383268 6.064411 6.895652 6.527908 8.210509 2.318258 2.355046 4.587457 4.441492 0.000000 2.633111 4.274621 6.287360 3.954051 4.633132 2.156011 3.401795 1.086331 3.876078 2.151978 3.398959 5.306546 5.427113 4.621144 6.624250 4.210276 4.668988 4.797036 5.661130 4.320186 0.000000 4.537869 6.661772 8.838364 4.797977 6.278093 3.393555 2.154610 3.875838 1.086100 3.399938 2.153746 8.015772 8.551012 7.819083 9.889168 4.369520 4.789011 6.872962 6.734105 2.442676 4.962161 0.000000 4.537384 6.381822 8.557631 5.697472 6.704173 3.393276 3.875731 2.154122 3.400155 1.086101 2.154081 7.495802 7.459387 6.357995 8.660871 5.624329 6.271803 7.040963 7.618142 4.960392 2.477459 4.296781 0.000000 5.237008 7.333821 9.619490 6.013694 7.343779 3.866925 3.400259 3.400224 2.154105 2.154083 1.086093 8.616099 8.801791 7.765674 10.097664 5.685222 6.318131 7.855175 8.043500 4.273860 4.295252 2.480429 2.480895 0.000000 4.008030 2.679187 4.049033 4.431539 4.004130 4.439907 5.569917 4.222112 6.365820 5.227171 6.218693 2.886586 2.143844 1.095013 3.202622 4.453005 5.500921 4.375907 4.747319 6.100133 3.634379 7.321842 5.485683 7.091215 0.000000 4.493970 2.681761 4.050071 4.434272 4.006475 4.845325 5.635134 4.925315 6.394047 5.777963 6.457375 2.888054 2.143701 1.094996 3.200962 4.072114 5.507638 4.731994 4.404735 5.990305 4.691295 7.184964 6.183067 7.281932 1.779631 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81074 -18.78931 -18.75627 -10.02429 -9.96307 -9.96178 -9.96103 -9.92207 -9.90543 -9.90500 -9.90210 -9.90074 -9.89963 -9.89790 -9.88812 -1.03535 -0.99386 -0.95123 -0.78666 -0.75010 -0.72269 -0.68561 -0.67186 -0.62776 -0.61848 -0.56459 -0.55315 -0.53143 -0.50991 -0.50002 -0.45323 -0.44511 -0.43316 -0.42640 -0.42324 -0.41182 -0.40005 -0.38625 -0.38110 -0.37880 -0.37170 -0.35434 -0.34429 -0.33796 -0.32681 -0.32252 -0.31588 -0.30374 -0.29017 -0.26924 -0.26203 -0.23706 -0.23153 -0.23027 -0.19910 -0.07743 -0.03773 -0.02478 0.03562 0.05308 0.07847 0.08218 0.10381 0.11003 0.11347 0.11981 0.12666 0.13424 0.14084 0.14337 0.15096 0.15867 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AuxInfo=1/0/N:15,14,11,9,10,7,8,4,5,13,6,12,3,1,2/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:29OOO1CCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s6;s6;s7;s8;s9s10;s2s3;s12;s13;s13;s4;s4;s5;s5;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.960270 0.000000 4.791583 2.329432 0.000000 1.467922 2.419962 4.214422 0.000000 2.408237 1.484642 2.726019 1.517399 0.000000 1.406398 4.219526 6.181627 2.460019 3.727711 0.000000 2.498590 4.969009 7.018528 2.893585 4.386132 1.417529 0.000000 2.383879 5.108595 6.962896 3.730067 4.782323 1.417362 2.459666 0.000000 3.763908 6.314031 8.401385 4.307818 5.793235 2.443228 1.415275 2.824451 0.000000 3.686878 6.419737 8.350428 4.901837 6.092475 2.443391 2.831793 1.408324 2.441438 0.000000 4.234374 6.945946 8.998595 5.144074 6.527333 2.831194 2.458907 2.454050 1.411630 1.417456 0.000000 4.204911 1.402636 1.256171 3.718383 2.441854 5.522602 6.351700 6.287366 7.695312 7.638254 8.268154 0.000000 5.107635 2.393202 2.466673 4.800399 3.763389 6.286706 7.126126 6.904381 8.376948 8.186428 8.857128 1.500500 0.000000 4.960571 2.735124 3.787242 4.819782 4.215930 5.892449 6.646781 6.430713 7.761754 7.575668 8.184800 2.596391 1.514401 0.000000 6.366660 3.638773 2.878995 6.056241 4.877680 7.585089 8.465539 8.141968 9.723159 9.440453 10.171128 2.442504 1.361853 2.540980 0.000000 2.127384 2.553135 4.619480 1.108422 2.168428 2.746905 2.827772 4.067618 4.179103 5.091890 5.147143 3.917729 4.767276 4.532300 6.079401 0.000000 2.120297 3.377058 4.840684 1.110305 2.157873 2.774651 2.878062 4.089404 4.231996 5.124388 5.192313 4.563580 5.767841 5.887069 6.969552 1.806922 0.000000 2.556080 2.123959 2.658243 2.178021 1.103839 3.928985 4.805752 4.765779 6.165441 6.130219 6.736209 2.694045 4.076936 4.711114 5.044203 3.084733 2.616063 0.000000 3.372886 2.118251 2.706924 2.175258 1.105792 4.592344 5.021710 5.753186 6.433934 7.011449 7.311959 2.726470 4.109522 4.731038 5.087445 2.615934 2.425267 1.794994 0.000000 2.791801 4.772565 6.775053 2.591943 4.096360 2.195713 1.094126 3.458728 2.173091 3.925798 3.442902 6.157292 7.003349 6.601048 8.337206 2.332957 2.390271 4.687374 4.519107 0.000000 2.560221 4.978781 6.622373 4.025165 4.770557 2.167019 3.440698 1.094414 3.918621 2.190188 3.455134 5.989941 6.552046 6.169608 7.699262 4.502295 4.510683 4.563793 5.819003 4.351700 0.000000 4.661171 7.031830 9.131051 4.960917 6.476742 3.433330 2.171225 3.920422 1.095983 3.437372 2.177342 8.431035 9.117585 8.474186 10.474528 4.698028 4.756136 6.941966 6.988629 2.486536 5.014537 0.000000 4.550723 7.200824 9.048187 5.861462 6.949053 3.433773 3.927528 2.167469 3.436707 1.095748 2.183166 8.338818 8.804709 8.169364 10.004162 6.094510 6.123106 6.886905 7.916808 5.021545 2.519567 4.346751 0.000000 5.328994 8.019872 10.090179 6.217229 7.616340 3.926144 3.450583 3.445770 2.180324 2.185426 1.094950 9.343699 9.889492 9.152600 11.203095 6.174148 6.221615 7.826519 8.383601 4.344250 4.363190 2.512894 2.519558 0.000000 4.283651 2.676426 4.083023 4.447487 4.049200 5.119841 5.992810 5.495649 7.039137 6.621306 7.324764 2.879483 2.170503 1.104608 3.271775 4.249048 5.553411 4.436353 4.788482 6.109948 5.176115 7.829849 7.151995 8.280281 0.000000 4.871444 2.701163 4.102526 4.511157 4.093580 5.708492 6.243635 6.423085 7.351840 7.500772 7.925002 2.897714 2.172008 1.104960 3.263800 3.999247 5.534135 4.816446 4.483736 6.064155 6.349527 7.952864 8.197177 8.876465 1.768939 0.000000 5.980588 3.829580 4.619829 5.906264 5.312713 6.837284 7.587416 7.267319 8.626659 8.345556 8.978391 3.523720 2.166158 1.103225 2.668548 5.573256 6.979309 5.769846 5.799260 7.577443 6.961893 9.329432 8.862971 9.899835 1.796018 1.794412 0.000000 7.182136 4.536739 3.974307 6.946341 5.863795 8.321764 9.196477 8.798884 10.394384 10.042747 10.787868 3.463409 2.146184 2.797433 1.095329 6.876896 7.906984 6.065364 6.108817 9.104256 8.335792 11.141805 10.552637 11.785702 3.577218 3.561835 2.465618 0.000000 6.733660 4.004134 2.550051 6.347379 5.006401 8.039084 8.941449 8.630125 10.252684 9.979538 10.730014 2.631386 2.138361 3.533635 1.095518 6.505567 7.154384 5.028226 5.077574 8.773597 8.154994 11.009675 10.554097 11.788345 4.185894 4.181949 3.760415 1.878752 0.000000 1.4676845 0.2140599 0.2019539 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6144 LenP2D= 20144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.86D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.123632961605 -690.132863620738 -0.009230659133 -690.301940348029 -0.169076727291 -689.819813926195 0.482126421834 -690.374254690992 -0.554440764798 -690.415654331121 -0.041399640129 -690.417836648945 -0.002182317824 -690.417902491132 -0.000065842186 -690.417910346640 -0.000007855509 -690.418080369803 -0.000170023163 -690.418080483056 -0.000000113254 -690.418080584205 -0.000000101149 -690.418080706763 -0.000000122558 -690.418080727559 -0.000000020796 -690.418080729138 -0.000000001579 -690.418080729190 -0.000000000052 -690.418080729195 -0.000000000005 -690.418080729 17 6.880855668746e+02 -3.485214856743e+03 1.169989132659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.91037111e-01 -1.75698175e-01 -6.71559818e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017213876 -0.011479486 0.025201837 -0.017556751 -0.010857179 -0.008540932 0.023972486 0.042570956 0.010364337 0.015151252 0.006062585 -0.012916155 -0.012812140 0.019804312 0.012852604 -0.002477078 0.005217866 -0.003730346 -0.014372677 0.010305421 -0.013549179 0.005760655 -0.013048986 0.012903360 -0.005877839 0.002235366 -0.004640854 -0.000798951 -0.006101990 0.004500365 -0.014414017 -0.006470945 -0.005693321 -0.000277690 -0.045410068 -0.007700873 -0.005435480 -0.002563148 -0.001051812 -0.002739418 -0.002894640 -0.000673659 0.017985581 -0.006275381 0.001280881 -0.005538864 -0.001345202 -0.006377857 -0.000370554 0.010036356 -0.002465213 0.003546376 0.004997960 0.004367998 0.002904125 0.006705620 -0.002586427 0.004129903 0.005172549 -0.000616624 0.005692252 -0.000051123 0.003163069 -0.003844866 0.003306562 -0.004037127 -0.000623859 -0.005708385 0.002598228 -0.005443192 -0.002997817 -0.001877245 -0.007172534 0.001101607 0.001962981 -0.006448884 0.001654819 -0.003399475 0.004728139 -0.003977550 -0.000104155 0.002193917 -0.006826647 -0.000831786 0.002926235 0.006836566 0.001597378 0.045410068 0.010631550 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.435243711432 -690.435323705325 -0.000079993893 -690.435323273304 0.000000432021 -690.435332626727 -0.000009353422 -690.435330220129 0.000002406598 -690.435332976192 -0.000002756063 -690.435332987476 -0.000000011284 -690.435333030994 -0.000000043519 -690.435333031403 -0.000000000408 -690.435333031516 -0.000000000114 -690.435333031536 -0.000000000019 -690.435333032 11 6.870568593952e+02 -3.424977664689e+03 1.140589600673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808712 -18.794903 -18.758315 -10.027841 -9.968581 -9.966773 -9.965973 -9.933555 -9.910684 -9.909963 -9.909283 -9.908973 -9.904142 -9.902603 -9.895340 -1.009006 -0.972481 -0.929324 -0.775841 -0.745371 -0.717561 -0.679273 -0.664950 -0.628978 -0.608510 -0.562184 -0.546396 -0.531940 -0.500219 -0.491914 -0.445734 -0.442666 -0.424706 -0.418838 -0.413558 -0.407672 -0.398122 -0.382342 -0.378377 -0.375015 -0.370124 -0.346578 -0.341944 -0.339005 -0.332980 -0.323844 -0.315277 -0.305350 -0.284664 -0.279591 -0.260141 -0.238975 -0.228989 -0.228196 -0.196006 -0.086660 -0.040076 -0.027735 0.024219 0.041713 0.055774 0.076782 0.091246 0.101617 0.107874 0.112709 0.117925 0.131137 0.136942 0.140783 0.145717 0.152918 0.158070 0.169029 0.171496 0.177015 0.177595 0.182425 0.193911 0.211253 0.216516 0.224491 0.232618 0.239057 0.253546 0.261234 0.266830 0.268428 0.282736 0.285181 0.291970 0.299829 0.303082 0.315885 0.328243 0.333334 0.335566 0.359248 0.360958 0.366023 0.368596 0.373852 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13233 0.85935 0.94480 0.90892 1.03851 1.19666 1.19514 0.24641 0.35909 0.38538 1.13241 0.85925 0.95179 0.90258 1.04426 1.13575 1.23335 0.22420 0.33776 0.44737 1.13253 0.85916 0.97592 0.85577 1.23053 1.11543 1.02991 0.41071 0.30180 0.33998 1.17437 0.81413 0.74516 0.62528 0.86768 0.85840 0.87418 0.07332 0.11989 0.13437 1.17439 0.81411 0.74641 0.63286 0.85049 0.77930 0.96481 0.05431 0.08118 0.18456 1.17448 0.81406 0.77874 0.28957 0.76129 0.86329 0.90354 -0.01339 0.05364 0.00904 1.17432 0.81419 0.74748 0.51908 0.90642 0.85910 0.87197 0.03752 0.23542 0.18173 1.17435 0.81413 0.75041 0.54638 0.91324 0.83513 0.87804 0.08492 0.18133 0.19742 1.17442 0.81412 0.75477 0.53517 0.89963 0.82650 0.87346 0.05551 0.13836 0.15298 1.17443 0.81417 0.75756 0.51346 0.89948 0.83273 0.86732 0.01082 0.20140 0.12491 1.17439 0.81420 0.75267 0.52720 0.92088 0.83238 0.85819 0.15776 0.14683 0.07168 1.17464 0.81391 0.80755 0.25897 0.78827 0.88931 0.76478 0.10403 0.08014 0.14642 1.17446 0.81404 0.76459 0.36129 0.91821 0.84629 0.79986 -0.06710 -0.06778 0.11487 1.17419 0.81431 0.72471 0.72692 0.92300 0.89456 0.91338 0.19684 0.17806 0.20782 1.17446 0.81417 0.75838 0.63864 0.91734 0.91217 0.77045 0.12659 0.27196 0.24568 0.50985 0.26697 0.51121 0.28337 0.50702 0.24190 0.50937 0.26827 0.51732 0.23791 0.51169 0.23736 0.51613 0.26040 0.51589 0.25619 0.51567 0.25597 0.50561 0.24619 0.50654 0.25654 0.51020 0.27564 0.51277 0.25796 0.50737 0.23787 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.266598 -0.268716 -0.251742 -0.286788 -0.282416 0.365743 -0.347217 -0.375349 -0.224925 -0.196272 -0.256185 0.171982 0.341267 -0.753789 -0.629839 0.223176 0.205419 0.251078 0.222366 0.244779 0.250946 0.223472 0.227922 0.228361 0.248208 0.236922 0.214166 0.229274 0.254755 0.00000 -4.52315023e-01 -1.14118565e-01 -7.98337217e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1497 -0.2901 -2.0292 2.3502 -87.0829 -83.0923 -87.5852 -7.8572 -2.6907 -5.3815 -1.1628 2.8278 -1.6650 -7.8572 -2.6907 -5.3815 -28.8671 15.4801 -1.3020 5.2488 -60.5461 -24.9511 -10.3962 2.5343 -4.4243 13.5850 -5649.6641 -737.7437 -369.3249 -50.5672 74.7184 44.4732 -12.9692 55.4328 -22.5573 -1120.2716 -1088.7704 -182.7705 -72.5815 -21.6641 28.7875 0 -690.435333 6.752E-9 8.487E-5 -0.8645005,2.1024152,-1.2379147,-5.8416551,-2.0005045,-4.0010276 C01 [X(C12H14O3)] -0.452315 -0.1141186 -0.7983372 @ 0.000143639 -0.000020138 0.000058878 -0.000145158 0.000082254 -0.000021700 0.000071354 0.000258308 0.000143399 0.000163595 -0.000044330 -0.000003565 -0.000228227 -0.000139098 -0.000020979 -0.000171400 0.000044040 -0.000157904 -0.000045817 -0.000004650 -0.000061979 -0.000049004 -0.000042735 0.000090667 0.000043815 -0.000052965 0.000078168 0.000029101 0.000049377 -0.000039974 0.000057844 0.000012600 -0.000001838 0.000087175 -0.000431323 -0.000149755 -0.000018965 0.000077837 0.000036531 0.000040985 -0.000077100 -0.000017191 0.000107759 -0.000077538 0.000028557 0.000003437 0.000040647 0.000030214 -0.000021027 0.000036137 0.000025119 0.000043773 0.000036730 -0.000017837 -0.000047441 0.000019726 -0.000007954 0.000022090 0.000001340 0.000069100 0.000026246 0.000034807 -0.000033697 0.000000509 -0.000004007 0.000007162 0.000007789 0.000010925 -0.000011271 0.000022223 0.000020053 -0.000009274 0.000007805 0.000045173 -0.000012152 -0.000010713 0.000010987 0.000023794 -0.000023449 0.000046691 0.000009611 -0.000047792 0.000031857 -0.000012808 -0.000070145 0.000034398 -0.000021322 192.12659999999994 AuxInfo=1/0/N:15,14,11,9,10,7,8,4,5,13,6,12,3,1,2/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:29OOO1CCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s6;s6;s7;s8;s9s10;s2s3;s12;s13;s13;s4;s4;s5;s5;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000066357 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,14,11,9,10,7,8,4,5,13,6,12,3,1,2/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:29OOO1CCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s6;s6;s7;s8;s9s10;s2s3;s12;s13;s13;s4;s4;s5;s5;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12867.inp" -scrdir="/scratch/" chk=000066357-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066357 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000481 0.000088 0.048319 0.014900 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.569384e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 906.8958790975 178 416 178 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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 0 192.12659999999994 AuxInfo=1/0/N:15,14,11,9,10,7,8,4,5,13,6,12,3,1,2/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:29OOO1CCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s6;s6;s7;s8;s9s10;s2s3;s12;s13;s13;s4;s4;s5;s5;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.960270 0.000000 4.791583 2.329432 0.000000 1.467922 2.419961 4.214422 0.000000 2.408237 1.484642 2.726019 1.517399 0.000000 1.406397 4.219525 6.181626 2.460019 3.727711 0.000000 2.498590 4.969009 7.018528 2.893586 4.386132 1.417530 0.000000 2.383879 5.108595 6.962896 3.730067 4.782323 1.417361 2.459665 0.000000 3.763908 6.314031 8.401385 4.307818 5.793235 2.443229 1.415275 2.824451 0.000000 3.686878 6.419737 8.350428 4.901838 6.092474 2.443391 2.831792 1.408324 2.441438 0.000000 4.234374 6.945946 8.998595 5.144074 6.527333 2.831195 2.458907 2.454050 1.411630 1.417456 0.000000 4.204911 1.402636 1.256172 3.718383 2.441854 5.522601 6.351700 6.287367 7.695312 7.638254 8.268154 0.000000 5.107635 2.393202 2.466673 4.800399 3.763389 6.286705 7.126127 6.904381 8.376948 8.186428 8.857128 1.500500 0.000000 4.960570 2.735124 3.787243 4.819781 4.215930 5.892448 6.646780 6.430713 7.761754 7.575668 8.184799 2.596391 1.514402 0.000000 6.366660 3.638773 2.878996 6.056240 4.877680 7.585088 8.465539 8.141967 9.723158 9.440453 10.171128 2.442503 1.361852 2.540980 0.000000 2.127384 2.553135 4.619480 1.108422 2.168428 2.746905 2.827772 4.067617 4.179103 5.091890 5.147143 3.917729 4.767276 4.532299 6.079400 0.000000 2.120297 3.377058 4.840684 1.110304 2.157872 2.774651 2.878062 4.089404 4.231996 5.124388 5.192313 4.563579 5.767841 5.887069 6.969551 1.806922 0.000000 2.556080 2.123959 2.658243 2.178021 1.103840 3.928985 4.805752 4.765779 6.165440 6.130219 6.736209 2.694046 4.076937 4.711115 5.044203 3.084733 2.616062 0.000000 3.372885 2.118251 2.706924 2.175258 1.105792 4.592344 5.021710 5.753185 6.433934 7.011449 7.311958 2.726470 4.109521 4.731038 5.087445 2.615934 2.425266 1.794993 0.000000 2.791801 4.772565 6.775053 2.591944 4.096360 2.195713 1.094126 3.458727 2.173091 3.925797 3.442902 6.157292 7.003349 6.601048 8.337205 2.332957 2.390271 4.687374 4.519107 0.000000 2.560221 4.978780 6.622373 4.025166 4.770557 2.167019 3.440698 1.094415 3.918621 2.190188 3.455134 5.989941 6.552046 6.169608 7.699262 4.502295 4.510683 4.563793 5.819003 4.351700 0.000000 4.661171 7.031830 9.131051 4.960918 6.476741 3.433330 2.171225 3.920422 1.095983 3.437372 2.177342 8.431035 9.117585 8.474185 10.474528 4.698028 4.756137 6.941966 6.988629 2.486536 5.014537 0.000000 4.550723 7.200824 9.048187 5.861463 6.949052 3.433773 3.927527 2.167469 3.436707 1.095748 2.183166 8.338818 8.804709 8.169364 10.004162 6.094510 6.123106 6.886905 7.916808 5.021545 2.519567 4.346751 0.000000 5.328994 8.019872 10.090179 6.217230 7.616340 3.926145 3.450582 3.445770 2.180325 2.185426 1.094950 9.343699 9.889492 9.152600 11.203095 6.174148 6.221615 7.826519 8.383600 4.344250 4.363190 2.512894 2.519558 0.000000 4.283651 2.676426 4.083023 4.447487 4.049200 5.119840 5.992810 5.495649 7.039137 6.621307 7.324764 2.879482 2.170503 1.104608 3.271775 4.249047 5.553411 4.436353 4.788482 6.109948 5.176116 7.829849 7.151995 8.280281 0.000000 4.871444 2.701163 4.102526 4.511157 4.093580 5.708492 6.243635 6.423086 7.351840 7.500773 7.925002 2.897713 2.172008 1.104960 3.263799 3.999246 5.534135 4.816446 4.483735 6.064155 6.349527 7.952865 8.197178 8.876466 1.768939 0.000000 5.980588 3.829580 4.619829 5.906263 5.312713 6.837283 7.587416 7.267319 8.626659 8.345556 8.978390 3.523719 2.166159 1.103225 2.668549 5.573255 6.979309 5.769847 5.799260 7.577443 6.961894 9.329431 8.862971 9.899834 1.796017 1.794412 0.000000 7.182135 4.536739 3.974308 6.946341 5.863795 8.321763 9.196477 8.798884 10.394383 10.042747 10.787868 3.463409 2.146184 2.797434 1.095329 6.876896 7.906983 6.065364 6.108817 9.104256 8.335792 11.141805 10.552636 11.785702 3.577218 3.561835 2.465618 0.000000 6.733660 4.004134 2.550052 6.347379 5.006402 8.039084 8.941450 8.630126 10.252684 9.979539 10.730014 2.631386 2.138361 3.533636 1.095518 6.505567 7.154384 5.028227 5.077574 8.773597 8.154995 11.009676 10.554097 11.788345 4.185894 4.181949 3.760415 1.878751 0.000000 C12H14O3 C1 1 C1 1 C1 1 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 0 192.12659999999994 AuxInfo=1/0/N:15,14,11,9,10,7,8,4,5,13,6,12,3,1,2/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:29OOO1CCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s6;s6;s7;s8;s9s10;s2s3;s12;s13;s13;s4;s4;s5;s5;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4676844 0.2140599 0.2019539 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6144 LenP2D= 20144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.86D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 171 171 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.153725344113 -690.241978188006 -0.088252843893 -690.277214296201 -0.035236108195 -689.918421414289 0.358792881912 -690.407401601356 -0.488980187067 -690.431357758780 -0.023956157424 -690.435077634110 -0.003719875330 -690.435239625638 -0.000161991528 -690.435251936735 -0.000012311097 -690.435254682938 -0.000002746204 -690.435329257638 -0.000074574700 -690.435329315548 -0.000000057910 -690.435329372743 -0.000000057195 -690.435329436509 -0.000000063766 -690.435329449411 -0.000000012902 -690.435329449695 -0.000000000284 -690.435329449751 -0.000000000056 -690.435329449744 0.000000000007 -690.435329450 18 6.870567687358e+02 -3.424977578158e+03 1.140589600875e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782576. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 3.38D+02 9.73D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.02D+02 2.18D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 4.75D-01 6.78D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.13D-04 9.17D-04. 56 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 1.32D-08 1.44D-05. 3 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 2.47D-12 1.77D-07. 3 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 8.04D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 410 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.136 -8.922 115.764 -15.525 -11.269 104.493 330.254 -25.601 201.511 -47.063 -30.251 198.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1278S 2017-05-30T23:28:41.000+02:00 -18.80871 -18.79491 -18.75831 -10.02784 -9.96858 -9.96678 -9.96597 -9.93356 -9.91069 -9.90996 -9.90929 -9.90898 -9.90414 -9.90261 -9.89534 -1.00900 -0.97248 -0.92932 -0.77585 -0.74537 -0.71756 -0.67927 -0.66495 -0.62898 -0.60851 -0.56218 -0.54640 -0.53194 -0.50022 -0.49192 -0.44574 -0.44266 -0.42471 -0.41884 -0.41356 -0.40767 -0.39812 -0.38234 -0.37838 -0.37501 -0.37012 -0.34658 -0.34194 -0.33901 -0.33298 -0.32384 -0.31528 -0.30535 -0.28466 -0.27959 -0.26014 -0.23897 -0.22899 -0.22819 -0.19601 -0.08666 -0.04008 -0.02774 0.02422 0.04171 0.05577 0.07678 0.09124 0.10162 0.10787 0.11271 0.11792 0.13114 0.13694 0.14078 0.14572 0.15292 0.15807 0.16903 0.17150 0.17701 0.17760 0.18242 0.19391 0.21125 0.21652 0.22449 0.23262 0.23906 0.25355 0.26122 0.26684 0.26843 0.28273 0.28517 0.29198 0.29982 0.30306 0.31588 0.32825 0.33333 0.33558 0.35925 0.36096 0.36603 0.36858 0.37384 0.38509 0.39243 0.39871 0.40163 0.41564 0.42144 0.43603 0.44002 0.45364 0.46342 0.46796 0.47268 0.48532 0.48805 0.50796 0.55606 0.56803 0.59399 0.59985 0.61240 0.62433 0.63484 0.65291 0.69199 0.70993 0.72889 0.76602 0.79311 0.82991 0.84322 0.85461 0.86202 0.88348 0.89954 0.90842 0.92029 0.93247 0.94010 0.95615 0.99092 0.99413 1.02818 1.04566 1.06710 1.07745 1.10246 1.11038 1.12083 1.12568 1.17330 1.19716 1.21039 1.23011 1.28291 1.30756 1.34246 1.36017 1.48540 1.65552 1.76340 1.79660 22.27502 22.31853 22.48127 22.52693 22.53825 22.55161 22.60225 22.62380 22.62859 22.66888 22.68444 22.76768 41.50860 41.55280 41.56001 1-A. 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.266570 -0.268717 -0.251745 -0.286837 -0.282380 0.365681 -0.347158 -0.375344 -0.224914 -0.196285 -0.256195 0.171995 0.341232 -0.753769 -0.629851 0.223192 0.205424 0.251067 0.222366 0.244771 0.250937 0.223467 0.227927 0.228366 0.248217 0.236937 0.214162 0.229268 0.254757 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.266570 -0.268717 -0.251745 0.141779 0.191053 0.365681 -0.102387 -0.124407 -0.001447 0.031642 -0.027830 0.171995 0.341232 -0.054453 -0.145826 0.00000 -4.35542700e-01 1.60587549e-01 7.99640109e-01 1.98136081e+02 -8.92204512e+00 1.15764060e+02 -1.55253732e+01 -1.12690650e+01 1.04493207e+02 -7.3619 -2.6952 -0.0009 -0.0008 -0.0007 9.1601 16.6921 25.3594 37.6367 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 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 16.5107 25.3286 37.6100 65.6404 87.1108 129.4856 155.9456 164.8526 182.2160 232.8422 255.9440 290.5144 364.3805 394.0538 405.3268 411.5712 422.0777 485.6591 502.6564 568.5985 597.4642 609.7617 632.7161 692.2382 757.5263 760.2054 783.9696 795.1483 823.5141 867.5228 890.0357 903.8168 949.8533 961.0616 982.3558 982.7512 989.6254 1009.6200 1016.7928 1022.4576 1041.8036 1054.3165 1083.4786 1109.0684 1116.0077 1167.5114 1177.7579 1205.6720 1219.5032 1254.6412 1288.4861 1312.9317 1358.6122 1379.0139 1396.1236 1398.0397 1415.8631 1443.3175 1452.4959 1457.2497 1458.7237 1472.6545 1480.8753 1591.3630 1609.9612 1612.4078 1653.9686 2960.0384 2990.2428 3014.1023 3027.0970 3074.5251 3086.4817 3098.0877 3104.0194 3128.3298 3137.4550 3155.5455 3164.1425 3173.2307 3215.9221 4.7167 4.7010 3.9939 4.4126 4.8934 5.4372 3.8830 3.4992 1.0646 5.1127 2.4425 3.2078 2.7403 3.5405 3.7750 3.0429 4.3269 4.0049 2.8700 4.5872 3.9719 6.4379 1.5459 2.0641 1.9122 2.9381 2.1044 3.9674 1.2966 3.6650 1.4717 3.2940 1.9578 1.3647 5.8329 1.3016 1.3179 1.4667 2.3878 2.1334 2.3773 1.5017 1.5302 2.2486 5.1777 1.0827 1.1745 1.0985 3.3658 1.1065 3.3279 1.3350 1.3696 2.7564 2.2603 1.2011 1.2517 2.3068 1.0789 1.0478 1.1627 1.0624 2.0462 6.4420 10.8062 6.4202 5.1870 1.0569 1.0362 1.0686 1.0951 1.0971 1.1054 1.1007 1.0620 1.0848 1.0889 1.0924 1.0953 1.1005 1.1156 0.0008 0.0018 0.0033 0.0112 0.0219 0.0537 0.0556 0.0560 0.0208 0.1633 0.0943 0.1595 0.2144 0.3239 0.3654 0.3037 0.4542 0.5565 0.4272 0.8738 0.8354 1.4103 0.3646 0.5828 0.6465 1.0004 0.7621 1.4779 0.5181 1.6251 0.6869 1.5854 1.0407 0.7427 3.3165 0.7406 0.7605 0.8809 1.4545 1.3141 1.5202 0.9835 1.0584 1.6296 3.7995 0.8695 0.9599 0.9408 2.9492 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