Gaussian 09 GINC-KIMIK2030 CBGUSER 000240935 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.18009999999987 0 1 AuxInfo=1/0/N:11,5,20,18,19,4,16,17,12,13,14,15,6,7,8,9,10,3,1,2/E:(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1/rA:38OOO1CCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s1;s2;s2s3s4;s5;s8;s8;s9s12;s9s13;s7;s7;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19791.inp" -scrdir="/scratch/" chk=000240935.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000240935 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 16 16 16 12 12 12 12 12 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 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 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 6 8 9 10 10 5 10 21 22 11 23 24 7 25 26 16 17 12 13 14 15 27 28 29 14 30 15 31 32 33 18 34 19 35 20 36 20 37 38 1.4616 1.3779 1.4024 1.3916 1.2027 1.5343 1.5018 1.1125 1.1128 1.5243 1.109 1.1109 1.5042 1.1068 1.1052 1.4013 1.4031 1.4153 1.3984 1.4099 1.3932 1.0964 1.0964 1.0973 1.3858 1.0886 1.4011 1.0854 1.0891 1.0932 1.3976 1.0917 1.3972 1.0879 1.3983 1.0889 1.3991 1.0888 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 6 9 5 5 5 10 10 21 4 4 4 11 11 23 1 1 1 7 7 25 6 6 16 1 1 12 2 2 14 2 2 3 5 5 5 27 27 28 8 8 14 8 8 15 9 9 12 9 9 13 7 7 18 7 7 19 16 16 20 17 17 20 18 18 19 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 10 10 21 22 21 22 22 11 23 24 23 24 24 7 25 26 25 26 26 16 17 17 12 13 13 14 15 15 3 4 4 27 28 29 28 29 29 14 30 30 15 31 31 12 32 32 13 33 33 18 34 34 19 35 35 20 36 36 20 37 37 19 38 38 117.607 123.3108 110.9441 110.8131 110.6151 110.6078 108.5632 105.1247 111.3225 109.8034 109.6298 110.0443 110.1974 105.69 105.1506 108.5288 108.2309 111.3554 112.6767 110.6274 120.7455 119.1805 120.0641 112.1781 125.8609 121.9608 112.3576 124.9395 122.658 123.0924 106.4485 130.458 111.9102 111.9008 110.9251 107.4795 107.2164 107.1507 118.9813 119.3107 121.708 119.0133 121.8596 119.127 118.6881 119.7036 121.6076 118.6977 121.062 120.2368 119.8723 119.5084 120.616 119.7454 120.4676 119.787 120.1519 119.8065 120.0415 120.2379 119.8168 119.9451 119.9269 120.0653 120.0077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 8 8 8 6 6 10 10 9 9 10 10 10 21 21 21 22 22 22 5 5 21 21 22 22 4 4 4 23 23 23 24 24 24 1 1 25 25 26 26 6 6 17 17 6 6 16 16 1 1 13 13 1 1 12 12 2 2 15 15 2 2 14 14 8 8 30 30 8 8 31 31 7 7 34 34 7 7 35 35 16 16 36 36 17 17 37 37 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 8 8 9 9 10 10 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 16 16 16 16 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 25 26 12 13 14 15 3 4 11 23 24 11 23 24 11 23 24 2 3 2 3 2 3 27 28 29 27 28 29 27 28 29 16 17 16 17 16 17 18 34 18 34 19 35 19 35 14 30 14 30 15 31 15 31 12 32 12 32 13 33 13 33 9 32 9 32 9 33 9 33 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 38 178.9849 59.7337 -60.3708 179.1046 -1.0557 160.3641 -22.0264 2.874 -176.7741 -175.6981 62.1872 -53.509 61.0261 -61.0885 -176.7847 -55.156 -177.2707 67.0331 -147.4928 32.8948 -24.099 156.2885 90.7568 -88.8556 -59.8236 60.8816 -179.5158 62.1515 -177.1432 -57.5407 178.3159 -60.9788 58.6238 -27.7363 153.4046 89.6099 -89.2492 -145.4078 35.7331 -178.8738 1.7878 -0.0247 -179.3631 178.5633 -1.4909 -0.3038 179.642 179.6603 -0.3484 -0.1866 179.8047 -179.8886 0.0165 -0.0635 179.8416 177.4056 -2.2785 -0.2668 -179.951 -177.3566 3.3206 0.0173 -179.3055 0.3418 -179.9803 -179.6492 0.0287 0.1459 179.4745 -179.7618 -0.4333 0.3165 -179.7304 179.6474 -0.3994 0.3424 -179.8298 -179.6038 0.224 -0.2787 179.8177 179.7682 -0.1354 -0.0522 179.8514 -179.8798 0.0239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 9383 LenP2D= 29731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.93D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00188 0.00293 0.00403 0.00578 0.00745 0.01533 0.01624 0.01850 0.01963 0.02052 0.02069 0.02079 0.02083 0.02093 0.02097 0.02103 0.02109 0.02112 0.02115 0.02116 0.02126 0.02139 0.02183 0.02245 0.02434 0.03614 0.03796 0.04455 0.04752 0.05273 0.05545 0.05554 0.06455 0.07373 0.08175 0.09218 0.11616 0.12123 0.13093 0.13966 0.14935 0.15570 0.15987 0.15995 0.15998 0.16000 0.16004 0.16007 0.16010 0.16044 0.16050 0.16106 0.21414 0.21683 0.21914 0.21996 0.22005 0.22805 0.22948 0.23322 0.23899 0.24181 0.24852 0.25187 0.25527 0.27178 0.28696 0.29913 0.31729 0.31961 0.32241 0.32467 0.32622 0.32780 0.32945 0.33136 0.33656 0.33998 0.34084 0.34177 0.34490 0.34797 0.34938 0.34947 0.34962 0.35022 0.35034 0.35289 0.35825 0.36710 0.38123 0.41241 0.41645 0.41683 0.41867 0.43682 0.44258 0.45125 0.45572 0.45736 0.45914 0.46124 0.47075 0.49169 0.54269 0.60348 0.91222 RFO step: Lambda=-2.51021705D-08. 1 2 3 0.00128184 0.00000180 0.00000000 0.00000053 0.00000004 0.00000004 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.78451 2.65349 2.70593 2.66446 2.36067 2.91385 2.87249 2.09167 2.09540 2.91528 2.09059 2.08929 2.86436 2.10100 2.09598 2.67713 2.67672 2.68057 2.67506 2.67521 2.66802 2.09098 2.09102 2.08791 2.65191 2.06700 2.67450 2.06659 2.06715 2.05994 2.66907 2.06803 2.67074 2.07387 2.67335 2.07091 2.67156 2.07062 2.07065 2.04942 2.18593 1.97344 1.94093 1.92951 1.89073 1.88116 1.84233 1.95115 1.90698 1.90621 1.92161 1.92476 1.85031 1.89498 1.89588 1.91919 1.93210 1.93285 1.88859 2.11235 2.08856 2.08163 2.01106 2.18037 2.09175 1.97511 2.20093 2.10714 2.17536 1.89954 2.20827 1.94298 1.94210 1.93740 1.87933 1.87968 1.87948 2.09314 2.07453 2.11551 2.10190 2.11682 2.06446 2.09409 2.07678 2.11232 2.07834 2.10370 2.10114 2.09846 2.07914 2.10542 2.10315 2.09212 2.08791 2.10022 2.08972 2.09325 2.09527 2.09158 2.09629 2.08756 2.09829 2.09731 3.08149 0.97923 -1.08452 -3.11774 0.02876 3.13104 -0.01440 0.01054 -3.12558 -3.11395 1.03774 -0.97901 1.03756 -1.09394 -3.11068 -1.00307 -3.13457 1.13187 -3.01788 0.12933 -0.85834 2.28886 1.12723 -2.00875 -1.04108 1.05541 -3.13485 1.08200 -3.10469 -1.01177 3.11780 -1.06889 1.02404 -0.59975 2.58061 1.47990 -1.62292 -2.70851 0.47185 -3.09814 0.06336 0.00483 -3.11685 3.09076 -0.05487 -0.01275 3.12480 -3.13919 0.00056 -0.00224 3.13752 3.13924 0.00134 0.00276 -3.13514 3.13919 -0.00199 0.00121 -3.13996 -3.13817 0.00209 -0.00070 3.13957 0.00027 3.14143 -3.13944 0.00172 -0.00129 -3.14156 3.13671 -0.00355 0.00573 -3.13559 3.12711 -0.01421 0.01010 -3.14153 -3.12745 0.00410 -0.00843 3.13980 3.13289 -0.00206 0.00054 3.13550 -3.13098 0.00398 -0.00005 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 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 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2.78443 2.65350 2.70587 2.66470 2.36064 2.91382 2.87240 2.09171 2.09537 2.91532 2.09057 2.08930 2.86441 2.10102 2.09598 2.67709 2.67676 2.68055 2.67503 2.67521 2.66803 2.09097 2.09101 2.08790 2.65191 2.06699 2.67450 2.06660 2.06715 2.05994 2.66910 2.06801 2.67070 2.07387 2.67331 2.07091 2.67157 2.07062 2.07064 2.04934 2.18584 1.97346 1.94091 1.92961 1.89059 1.88121 1.84232 1.95110 1.90703 1.90622 1.92159 1.92472 1.85037 1.89507 1.89592 1.91911 1.93206 1.93289 1.88853 2.11247 2.08846 2.08161 2.01108 2.18035 2.09175 1.97510 2.20098 2.10710 2.17533 1.89943 2.20841 1.94291 1.94212 1.93736 1.87936 1.87971 1.87951 2.09314 2.07456 2.11549 2.10189 2.11684 2.06445 2.09411 2.07679 2.11229 2.07837 2.10374 2.10108 2.09845 2.07912 2.10544 2.10316 2.09212 2.08790 2.10024 2.08969 2.09326 2.09528 2.09158 2.09628 2.08754 2.09831 2.09731 3.08250 0.98022 -1.08345 -3.11878 0.02755 3.13252 -0.01270 0.00999 -3.12625 -3.11466 1.03705 -0.97979 1.03702 -1.09444 -3.11129 -1.00363 -3.13510 1.13124 -3.01994 0.12714 -0.86052 2.28656 1.12500 -2.01111 -1.04185 1.05465 -3.13558 1.08125 -3.10544 -1.01248 3.11709 -1.06960 1.02336 -0.59797 2.58244 1.48177 -1.62101 -2.70672 0.47369 -3.09813 0.06335 0.00480 -3.11691 3.09078 -0.05487 -0.01268 3.12485 -3.13940 0.00036 -0.00229 3.13747 3.13943 0.00156 0.00278 -3.13509 3.13947 -0.00173 0.00129 -3.13991 -3.13852 0.00165 -0.00081 3.13936 0.00028 3.14146 -3.13944 0.00174 -0.00123 -3.14140 3.13675 -0.00342 0.00573 -3.13558 3.12713 -0.01417 0.01005 -3.14157 -3.12749 0.00408 -0.00841 3.13982 3.13289 -0.00206 0.00055 3.13551 -3.13099 0.00397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.004924 0.001282 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.883607e-08 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 6 8 9 10 10 5 10 21 22 11 23 24 7 25 26 16 17 12 13 14 15 27 28 29 14 30 15 31 32 33 18 34 19 35 20 36 20 37 38 1.4735 1.4042 1.4319 1.41 1.2492 1.5419 1.5201 1.1069 1.1088 1.5427 1.1063 1.1056 1.5158 1.1118 1.1091 1.4167 1.4165 1.4185 1.4156 1.4157 1.4119 1.1065 1.1065 1.1049 1.4033 1.0938 1.4153 1.0936 1.0939 1.0901 1.4124 1.0944 1.4133 1.0974 1.4147 1.0959 1.4137 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 6 9 5 5 5 10 10 21 4 4 4 11 11 23 1 1 1 7 7 25 6 6 16 1 1 12 2 2 14 2 2 3 5 5 5 27 27 28 8 8 14 8 8 15 9 9 12 9 9 13 7 7 18 7 7 19 16 16 20 17 17 20 18 18 19 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 10 10 21 22 21 22 22 11 23 24 23 24 24 7 25 26 25 26 26 16 17 17 12 13 13 14 15 15 3 4 4 27 28 29 28 29 29 14 30 30 15 31 31 12 32 32 13 33 33 18 34 34 19 35 35 20 36 36 20 37 37 19 38 38 117.423 125.2445 113.0699 111.2071 110.553 108.3307 107.7824 105.558 111.7929 109.2618 109.2179 110.1002 110.2803 106.0152 108.5743 108.6258 109.9613 110.7014 110.7443 108.2084 121.029 119.6655 119.2687 115.2251 124.9262 119.8482 113.1654 126.1038 120.7304 124.6392 108.8355 126.5245 111.3245 111.2739 111.0047 107.6778 107.6978 107.6865 119.9282 118.8618 121.2099 120.4301 121.2846 118.2849 119.9827 118.9904 121.0269 119.0802 120.5332 120.3865 120.2327 119.1259 120.6315 120.5014 119.8699 119.6284 120.3337 119.7321 119.9342 120.0504 119.8385 120.1086 119.6084 120.2233 120.1672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 8 8 8 6 6 10 10 9 9 10 10 10 21 21 21 22 22 22 5 5 21 21 22 22 4 4 4 23 23 23 24 24 24 1 1 25 25 26 26 6 6 17 17 6 6 16 16 1 1 13 13 1 1 12 12 2 2 15 15 2 2 14 14 8 8 30 30 8 8 31 31 7 7 34 34 7 7 35 35 16 16 36 36 17 17 37 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 8 8 9 9 10 10 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 16 16 16 16 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 25 26 12 13 14 15 3 4 11 23 24 11 23 24 11 23 24 2 3 2 3 2 3 27 28 29 27 28 29 27 28 29 16 17 16 17 16 17 18 34 18 34 19 35 19 35 14 30 14 30 15 31 15 31 12 32 12 32 13 33 13 33 9 32 9 32 9 33 9 33 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 176.5563 56.1059 -62.1385 -178.6333 1.6478 179.3953 -0.8252 0.6038 -179.0823 -178.4163 59.4579 -56.093 59.4475 -62.6782 -178.2291 -57.4719 -179.5976 64.8515 -172.9116 7.4098 -49.1793 131.1421 64.5858 -115.0928 -59.6498 60.4704 -179.6137 61.994 -177.8858 -57.9699 178.6369 -61.2429 58.673 -34.3632 147.858 84.7922 -92.9866 -155.1861 27.0351 -177.5106 3.6301 0.2768 -178.5824 177.0878 -3.144 -0.7303 179.0379 -179.8626 0.0321 -0.1283 179.7664 179.8652 0.0768 0.1583 -179.63 179.8623 -0.1138 0.0696 -179.9065 -179.8041 0.1197 -0.04 179.8838 0.0152 179.9908 -179.8769 0.0987 -0.0741 -179.9981 179.7205 -0.2035 0.3285 -179.656 179.1704 -0.8141 0.5789 -179.9965 -179.1899 0.2348 -0.4831 179.8973 179.5013 -0.1182 0.0312 179.651 -179.3919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:11,5,20,18,19,4,16,17,12,13,14,15,6,7,8,9,10,3,1,2/E:(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1/rA:38OOO1CCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s1;s2;s2s3s4;s5;s8;s8;s9s12;s9s13;s7;s7;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.509659 0.000000 6.444423 2.282630 0.000000 7.791912 2.318459 2.458807 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12.962641 9.315685 6.516581 4.235779 1.106518 8.725764 8.666767 7.353460 7.273211 13.376071 14.027283 14.767425 15.361312 15.708498 3.186539 2.611274 3.112269 2.554711 11.250686 11.485433 1.786703 0.000000 11.395860 5.880007 5.031625 3.517579 2.196041 12.074895 13.560370 9.994581 7.219571 4.741543 1.104875 9.565767 9.177862 8.228932 7.763415 14.134277 14.502063 15.543077 15.879955 16.369352 3.831111 3.813021 2.526655 2.533488 11.815943 11.879139 1.785604 1.785492 0.000000 2.563989 4.557608 6.381537 6.887047 8.323354 4.034004 4.802845 2.169427 3.441279 5.888456 9.403531 1.093807 3.435888 2.180945 3.932049 4.674171 6.097695 5.887345 7.075087 6.988806 6.753965 6.898711 8.508606 8.603150 4.475051 4.521147 9.374758 9.471096 10.398850 0.000000 2.795798 4.685603 4.707687 6.670187 7.552761 2.596840 4.096508 2.192628 3.418941 5.163149 9.031879 3.452536 1.093594 3.916614 2.160046 5.053522 4.862442 6.401930 6.253567 6.916764 7.024136 7.031568 7.452959 7.425443 2.310042 2.373967 9.357388 9.339971 9.723166 4.349421 0.000000 4.561690 2.534765 4.801520 4.606582 6.118374 5.872312 6.980923 3.442327 2.168351 3.942575 7.032833 2.179087 3.916875 1.093887 3.438770 7.052013 8.228640 8.338526 9.358388 9.410540 4.371741 4.556147 6.423015 6.535724 6.055764 6.130723 6.945260 7.060957 8.073949 2.533949 5.010136 0.000000 4.672510 2.817856 2.223276 4.341963 5.089940 4.968689 6.482878 3.445512 2.178386 2.824456 6.590787 3.928486 2.179921 3.446513 1.090076 7.275110 7.326800 8.672859 8.717631 9.319346 4.837232 4.813995 5.011696 4.954657 4.664214 4.749155 6.981453 6.943993 7.246913 5.022119 2.484991 4.337298 0.000000 2.503515 7.744030 8.906585 10.094094 11.380501 2.753009 2.171125 3.728264 6.381243 8.834981 12.639845 4.257600 4.816420 5.611073 6.059756 1.094356 3.432458 2.183488 3.920734 3.447201 10.210530 10.085549 11.529038 11.390450 3.141812 3.763768 12.803142 12.685332 13.547660 3.886720 4.949472 6.262390 6.940377 0.000000 4.037254 8.996581 9.254188 11.144567 12.070608 2.738412 2.181540 5.074177 7.605949 9.667565 13.539718 6.321635 5.266788 7.479316 6.623531 3.440518 1.097446 3.917780 2.176085 3.440593 11.329001 11.516554 11.856754 12.001639 3.222635 2.442254 13.757876 13.889470 14.233032 6.517023 4.610799 8.445969 7.049025 4.339791 0.000000 4.858499 10.242641 11.393016 12.600140 13.892093 4.726075 3.443536 6.182091 8.880344 11.344506 15.147862 6.682790 7.229340 8.056063 8.528373 2.175118 3.916259 1.095879 3.438424 2.179332 12.686598 12.579226 14.023281 13.897885 5.136489 5.562831 15.291488 15.183691 16.059959 6.156544 7.210355 8.627900 9.371970 2.513554 5.013607 0.000000 5.795726 11.212390 11.656816 13.448114 14.453473 4.711113 3.446944 7.070158 9.790487 11.995610 15.897519 8.150633 7.528678 9.447972 8.929195 3.922214 2.176931 3.439603 1.095726 2.180224 13.595559 13.745366 14.284194 14.392972 5.178106 4.760931 16.091051 16.194594 16.632575 8.077142 6.972447 10.318768 9.442770 5.016392 2.501032 4.346700 0.000000 6.111690 11.745034 12.578978 14.086572 15.260392 5.450748 3.935936 7.507701 10.323163 12.719349 16.618018 8.302656 8.313204 9.691752 9.713956 3.445419 3.442639 2.182319 2.180863 1.095738 14.193010 14.213761 15.244988 15.232920 5.908863 5.938673 16.779796 16.776014 17.455599 7.942961 8.008686 10.403086 10.414210 4.354041 4.345740 2.513090 2.514026 0.000000 1.7791787 0.0848227 0.0816807 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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 9279 LenP2D= 29296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.09D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -882.738658222799 -882.780967652486 -0.042309429687 -882.982433947138 -0.201466294653 -882.282810142007 0.699623805131 -883.046636958562 -0.763826816555 -883.112045113119 -0.065408154557 -883.113718185720 -0.001673072602 -883.113789614370 -0.000071428650 -883.113807641237 -0.000018026867 -883.113794775612 0.000012865625 -883.113794798524 -0.000000022912 -883.113795021823 -0.000000223300 -883.113795071685 -0.000000049861 -883.113795084214 -0.000000012530 -883.113795085375 -0.000000001161 -883.113795085438 -0.000000000063 -883.113795085464 -0.000000000026 -883.113795085 17 8.796714472273e+02 -4.787082253496e+03 1.660140375263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11668561e-04 -1.72801480e-01 1.44129291e-02 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 8 8 8 6 6 6 6 6 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 1 1 1 1 0.009494927 0.000339194 -0.000965527 -0.002386800 -0.007495885 0.011492585 0.006439548 0.037519214 -0.060524298 -0.010660059 -0.001322654 0.001927610 -0.000694407 0.004027325 -0.006188904 -0.001750797 -0.001658213 0.008351620 -0.005587673 -0.000311222 -0.010094836 0.001485771 -0.002674979 0.013303977 -0.001412333 -0.001950467 0.008860437 -0.013810278 -0.031385558 0.054961839 -0.006507344 -0.001163967 -0.002552024 0.000976296 0.000314446 -0.000592013 0.002888470 0.000494204 -0.002970173 -0.002182896 -0.000484876 0.000342852 -0.003415224 0.002281394 -0.013064158 -0.005941112 0.003723479 0.007517340 -0.001015555 -0.000317237 -0.002830588 0.002083373 0.002124322 0.008439730 0.008024836 -0.002425831 -0.007317618 0.010468933 -0.000766017 0.002301921 0.002978054 0.004178031 -0.004474376 -0.000111035 0.000081759 -0.003133787 0.000455938 0.000244809 0.001412570 0.000500215 -0.001879697 0.002250385 -0.000766542 0.001270782 -0.004129953 0.002522642 0.001192445 -0.005006772 0.000319085 -0.005315441 0.003868103 -0.000374256 0.005531652 0.003627150 -0.004084670 -0.000587002 -0.003653405 0.002868775 -0.000464971 0.001609883 0.002804307 0.000910298 -0.004378548 -0.002517433 -0.000512580 0.001637666 0.002139627 -0.000822107 0.002724126 -0.000868232 -0.000308004 0.000235649 -0.002242445 -0.001418231 -0.005562058 0.001374703 0.000954421 0.004388924 0.003471943 -0.001454799 -0.003097042 0.005031646 -0.000468039 0.001281717 0.060524298 0.009979494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.126462734962 -883.126490512567 -0.000027777605 -883.126490510778 0.000000001789 -883.126490589556 -0.000000078778 -883.126490688512 -0.000000098956 -883.126490689598 -0.000000001086 -883.126490689656 -0.000000000058 -883.126490689651 0.000000000005 -883.126490690 8 8.786975164056e+02 -4.739255173249e+03 1.636786614210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 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 -18.817167 -18.795662 -18.767282 -10.036419 -9.969541 -9.968476 -9.963937 -9.921506 -9.915151 -9.914506 -9.913408 -9.911635 -9.911008 -9.910929 -9.910184 -9.908900 -9.908562 -9.905657 -9.898200 -9.886901 -1.015021 -0.972387 -0.944731 -0.787053 -0.778796 -0.730062 -0.712787 -0.689081 -0.682808 -0.676611 -0.647082 -0.624365 -0.585571 -0.563630 -0.550399 -0.535644 -0.524851 -0.510148 -0.481021 -0.467412 -0.450854 -0.437535 -0.435437 -0.429765 -0.412304 -0.408424 -0.397817 -0.394571 -0.393306 -0.384011 -0.378671 -0.374356 -0.369585 -0.363221 -0.353872 -0.336620 -0.336263 -0.322316 -0.320667 -0.308572 -0.308220 -0.305005 -0.302338 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13233 0.85934 0.94358 0.91421 0.99840 1.30034 1.13026 0.22169 0.45854 0.32130 1.13233 0.85934 0.94599 0.89454 1.00114 1.23733 1.20094 0.18497 0.46312 0.36733 1.13253 0.85916 0.97658 0.85761 1.30713 1.01490 1.05734 0.42176 0.37106 0.22972 1.17425 0.81416 0.72650 0.64860 0.84490 0.93410 0.90583 0.06713 0.21644 0.15586 1.17428 0.81433 0.72458 0.60370 0.84388 0.93425 0.88098 0.03721 0.21001 0.11677 1.17437 0.81408 0.74214 0.68526 0.85895 0.95710 0.78620 0.08917 0.19572 0.11478 1.17438 0.81395 0.75529 0.41151 0.88883 0.78863 0.91060 -0.15529 0.16420 -0.18600 1.17445 0.81404 0.77594 0.30250 0.76169 0.82269 0.95098 -0.04807 0.17822 -0.09264 1.17443 0.81405 0.77027 0.32162 0.72332 0.85767 0.95531 -0.06190 0.19078 -0.09006 1.17470 0.81391 0.80754 0.27562 0.87656 0.71979 0.81967 0.06059 0.16530 0.06847 1.17425 0.81438 0.72428 0.68764 0.87678 0.91704 0.90866 0.15080 0.21961 0.21033 1.17434 0.81412 0.74951 0.54788 0.91965 0.79321 0.91581 0.05700 0.24052 0.14152 1.17431 0.81411 0.74510 0.54514 0.91690 0.80776 0.91365 0.01004 0.27421 0.12739 1.17436 0.81409 0.75145 0.55163 0.92374 0.78009 0.91865 0.07264 0.23761 0.15607 1.17435 0.81403 0.74900 0.56460 0.91934 0.77625 0.92952 0.02395 0.23640 0.13692 1.17439 0.81402 0.75223 0.56274 0.93016 0.76936 0.91161 0.08563 0.23285 0.14667 1.17439 0.81406 0.75093 0.55262 0.91768 0.78306 0.91194 0.08105 0.24325 0.19888 1.17442 0.81414 0.75605 0.51869 0.91469 0.76942 0.91807 -0.01940 0.22957 0.14356 1.17442 0.81415 0.75583 0.51781 0.92052 0.77304 0.90907 0.05502 0.23091 0.07187 1.17443 0.81417 0.75597 0.52891 0.93664 0.77029 0.89420 0.14080 0.21597 0.00786 0.50639 0.25055 0.50543 0.25294 0.51268 0.27269 0.51224 0.26692 0.51069 0.26639 0.51373 0.26344 0.51073 0.28030 0.51062 0.28082 0.51081 0.26552 0.51147 0.23373 0.51627 0.23247 0.51176 0.23081 0.50619 0.19287 0.51316 0.22848 0.51616 0.25422 0.51595 0.25713 0.51605 0.25658 0.51581 0.25491 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 31 32 33 34 35 36 37 38 O O O C C C C C 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 H H H H -0.279985 -0.287024 -0.227781 -0.487758 -0.340005 -0.417773 0.433902 0.360194 0.344513 0.217859 -0.683761 -0.353567 -0.328602 -0.380339 -0.324368 -0.379659 -0.427859 -0.219208 -0.222642 -0.239228 0.243052 0.241634 0.214630 0.220848 0.222928 0.222825 0.208968 0.208564 0.223668 0.254807 0.251260 0.257428 0.300933 0.258363 0.229618 0.226916 0.227368 0.229283 0.00000 9.25952900e-02 2.37865594e-02 1.40801501e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2354 0.0605 0.3579 0.4326 -95.4255 -122.0078 -112.1820 1.6699 -9.7957 2.5925 14.4463 -12.1360 -2.3102 1.6699 -9.7957 2.5925 23.7647 -22.4142 25.0044 -9.0530 -15.2425 26.0924 50.5964 -13.9756 4.2244 10.2006 -14189.3739 -231.7094 -771.2576 107.2121 -145.8064 181.8287 21.6986 -128.0725 27.2130 -2810.5524 -2741.3685 -175.3026 135.2863 -38.9696 68.4462 0 -883.1264907 6.282E-9 1.489E-5 10.7404444,-9.0228384,-1.717606,1.2415212,-7.2828608,1.9274729 C01 [X(C17H18O3)] 0.0925953 0.0237866 0.1408015 @ 0.000023010 0.000031521 -0.000047657 -0.000000246 -0.000023363 0.000022532 0.000007893 -0.000011617 0.000013192 -0.000011374 0.000023606 -0.000046093 0.000042040 -0.000007746 0.000012138 -0.000031149 -0.000019385 0.000056734 0.000005067 0.000001933 0.000010691 -0.000031324 -0.000018827 0.000003919 0.000003494 0.000019209 0.000001407 -0.000030293 0.000024830 -0.000024124 -0.000024374 -0.000002604 0.000011763 0.000038510 -0.000003617 -0.000004008 0.000009648 0.000009751 0.000008216 -0.000032555 -0.000000137 -0.000002209 0.000010330 -0.000011340 -0.000013173 -0.000004616 -0.000009179 0.000004187 0.000013330 0.000015203 -0.000010206 0.000013099 -0.000003511 -0.000005855 -0.000007802 -0.000002469 -0.000005377 0.000002355 0.000005297 0.000010531 0.000004358 -0.000011413 0.000012653 0.000007792 -0.000010008 0.000011716 -0.000001583 0.000000284 0.000005897 -0.000010354 0.000003276 -0.000005743 0.000000798 0.000004547 -0.000017204 -0.000007889 -0.000001136 0.000001477 0.000002699 -0.000001060 -0.000007897 0.000003223 -0.000004109 0.000002879 0.000006571 0.000004274 0.000000782 -0.000009537 -0.000003584 0.000000837 0.000004347 -0.000000169 -0.000001131 0.000006184 -0.000004395 0.000000558 -0.000004108 0.000002588 0.000003333 0.000002565 -0.000001638 -0.000004474 -0.000000418 0.000004474 -0.000000145 -0.000001404 -0.000002481 0.000001147 0.000001465 0.000002806 0.000000167 0.000000251 0.000000188 -0.000001459 252.18009999999987 AuxInfo=1/0/N:11,5,20,18,19,4,16,17,12,13,14,15,6,7,8,9,10,3,1,2/E:(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1/rA:38OOO1CCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s1;s2;s2s3s4;s5;s8;s8;s9s12;s9s13;s7;s7;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000240935 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:11,5,20,18,19,4,16,17,12,13,14,15,6,7,8,9,10,3,1,2/E:(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1/rA:38OOO1CCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s1;s2;s2s3s4;s5;s8;s8;s9s12;s9s13;s7;s7;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20994.inp" -scrdir="/scratch/" chk=000240935-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 000240935 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 16 16 16 12 12 12 12 12 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 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 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| 0.000254 0.000038 0.083960 0.027912 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.300097e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1340.6445303581 236 552 236 72 72 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 38 38 38 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 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:11,5,20,18,19,4,16,17,12,13,14,15,6,7,8,9,10,3,1,2/E:(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1/rA:38OOO1CCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s1;s2;s2s3s4;s5;s8;s8;s9s12;s9s13;s7;s7;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.640019 0.000000 6.671754 2.356034 0.000000 7.990583 2.383799 2.476165 0.000000 9.208474 3.768870 2.901702 1.541945 0.000000 1.473501 6.554729 7.145037 8.806603 9.880434 0.000000 2.427261 7.952344 8.652697 10.248691 11.364509 1.515757 0.000000 1.404166 4.243819 5.324638 6.587365 7.809260 2.459412 3.737475 0.000000 4.219421 1.431915 2.949770 3.773390 5.056252 5.128901 6.520545 2.818500 0.000000 6.658158 1.409974 1.249213 1.520056 2.554418 7.372512 8.840375 5.257979 2.523600 0.000000 10.529701 4.935998 4.427610 2.554165 1.542699 11.290859 12.754826 9.125630 6.319453 3.918992 0.000000 2.383595 3.687106 5.344978 6.063298 7.441456 3.732938 4.802336 1.418494 2.441111 4.946478 8.609216 0.000000 2.500314 3.793987 4.273734 5.945356 6.983573 2.897209 4.391097 1.415582 2.436950 4.485972 8.403225 2.452503 0.000000 3.683057 2.376833 4.333425 4.716654 6.143000 4.900772 6.105307 2.442901 1.415658 3.724385 7.248240 1.403332 2.823202 0.000000 3.774440 2.535002 2.900531 4.554918 5.568762 4.312071 5.800876 2.456898 1.411854 3.077563 6.991785 2.838414 1.415285 2.457660 0.000000 2.828163 8.376398 9.354737 10.723672 11.946956 2.553089 1.416675 4.190701 6.969750 9.395607 13.265133 4.946927 5.127841 6.317904 6.474249 0.000000 3.686814 9.047063 9.536158 11.287649 12.315842 2.535575 1.416460 4.915469 7.623549 9.839705 13.749534 6.056969 5.364069 7.320477 6.771031 2.444477 0.000000 4.211772 9.768606 10.764761 12.122998 13.356909 3.847921 2.452929 5.588157 8.367472 10.804732 14.667617 6.275699 6.528984 7.661501 7.883836 1.412412 2.820405 0.000000 4.834228 10.351969 10.924177 12.626736 13.689607 3.839074 2.456805 6.153577 8.922017 11.195016 15.109019 7.187000 6.718222 8.510558 8.131295 2.826511 1.413293 2.444621 0.000000 5.048234 10.678989 11.485292 13.012431 14.173694 4.355089 2.840198 6.438426 9.253559 11.635759 15.539022 7.284033 7.219858 8.663227 8.622566 2.452437 2.448892 1.414675 1.413727 0.000000 8.084429 2.539636 3.212536 1.106864 2.199437 9.006701 10.408956 6.702382 3.928870 2.143365 2.817722 6.026799 6.218331 4.652246 4.890089 10.851074 11.452242 12.231183 12.770446 13.130841 0.000000 8.163665 2.653386 3.129375 1.108838 2.192629 9.047528 10.447797 6.780058 4.015506 2.137663 2.792896 6.149232 6.253124 4.791049 4.915381 10.798185 11.570005 12.181560 12.872405 13.155555 1.764382 0.000000 9.236467 4.041483 2.890765 2.174153 1.106292 9.831548 11.327386 7.859368 5.208569 2.797276 2.185599 7.593412 6.960463 6.356674 5.574419 12.014745 12.186073 13.422304 13.578004 14.153423 2.547515 3.099950 0.000000 9.276942 4.095391 2.763894 2.173075 1.105605 9.836634 11.331169 7.897459 5.249990 2.770255 2.187387 7.667901 6.959794 6.438917 5.565526 11.937139 12.263447 13.347263 13.640874 14.144842 3.102771 2.552323 1.766676 0.000000 2.110398 6.468023 6.842231 8.625930 9.634692 1.111804 2.173722 2.706654 5.084046 7.168288 11.066481 4.028488 2.791064 5.044332 4.136362 3.048053 3.088873 4.310683 4.339816 4.836983 8.958678 8.808251 9.645249 9.472011 0.000000 2.125387 6.557124 6.935755 8.723913 9.702438 1.109143 2.172249 2.769482 5.170958 7.262565 11.147889 4.091282 2.869643 5.121344 4.222765 3.434968 2.669615 4.605041 4.069920 4.863154 8.895508 9.096804 9.531497 9.686488 1.799155 0.000000 10.669357 5.071033 4.920232 2.821155 2.201307 11.514519 12.952629 9.275693 6.475440 4.248469 1.106499 8.650857 8.661487 7.271669 7.274554 13.438534 13.952938 14.828268 15.298574 15.709155 2.632757 3.146336 2.557923 3.113870 11.392850 11.347993 0.000000 10.712228 5.122366 4.848348 2.826879 2.200684 11.525167 12.962641 9.315685 6.516581 4.235779 1.106518 8.725764 8.666768 7.353460 7.273211 13.376071 14.027284 14.767425 15.361311 15.708498 3.186538 2.611274 3.112270 2.554711 11.250686 11.485433 1.786703 0.000000 11.395860 5.880006 5.031624 3.517578 2.196041 12.074895 13.560370 9.994581 7.219570 4.741542 1.104874 9.565766 9.177862 8.228931 7.763414 14.134277 14.502063 15.543077 15.879955 16.369352 3.831110 3.813021 2.526655 2.533488 11.815943 11.879139 1.785604 1.785492 0.000000 2.563989 4.557608 6.381538 6.887047 8.323354 4.034004 4.802846 2.169427 3.441280 5.888456 9.403531 1.093807 3.435888 2.180946 3.932049 4.674171 6.097695 5.887345 7.075087 6.988806 6.753965 6.898711 8.508606 8.603150 4.475051 4.521147 9.374757 9.471096 10.398850 0.000000 2.795798 4.685604 4.707688 6.670187 7.552762 2.596839 4.096508 2.192628 3.418941 5.163149 9.031879 3.452536 1.093593 3.916614 2.160046 5.053521 4.862442 6.401929 6.253566 6.916764 7.024137 7.031568 7.452959 7.425443 2.310043 2.373967 9.357388 9.339972 9.723166 4.349421 0.000000 4.561690 2.534765 4.801521 4.606582 6.118374 5.872312 6.980924 3.442328 2.168352 3.942576 7.032833 2.179087 3.916876 1.093887 3.438771 7.052013 8.228640 8.338526 9.358388 9.410540 4.371742 4.556147 6.423015 6.535724 6.055764 6.130723 6.945259 7.060957 8.073949 2.533949 5.010136 0.000000 4.672510 2.817857 2.223276 4.341963 5.089940 4.968688 6.482878 3.445512 2.178385 2.824456 6.590787 3.928486 2.179921 3.446513 1.090075 7.275110 7.326800 8.672858 8.717631 9.319346 4.837233 4.813995 5.011697 4.954657 4.664214 4.749155 6.981453 6.943993 7.246913 5.022119 2.484991 4.337298 0.000000 2.503515 7.744030 8.906586 10.094095 11.380501 2.753009 2.171125 3.728264 6.381243 8.834981 12.639845 4.257600 4.816420 5.611073 6.059757 1.094356 3.432459 2.183488 3.920734 3.447200 10.210530 10.085550 11.529038 11.390450 3.141812 3.763768 12.803143 12.685332 13.547659 3.886720 4.949472 6.262390 6.940377 0.000000 4.037254 8.996581 9.254188 11.144567 12.070608 2.738412 2.181540 5.074176 7.605949 9.667565 13.539718 6.321634 5.266787 7.479316 6.623530 3.440518 1.097446 3.917779 2.176084 3.440593 11.329001 11.516554 11.856754 12.001639 3.222634 2.442254 13.757876 13.889469 14.233031 6.517023 4.610799 8.445969 7.049025 4.339791 0.000000 4.858499 10.242641 11.393016 12.600140 13.892093 4.726075 3.443535 6.182090 8.880344 11.344506 15.147861 6.682790 7.229340 8.056063 8.528373 2.175118 3.916259 1.095879 3.438424 2.179331 12.686599 12.579226 14.023281 13.897884 5.136488 5.562830 15.291488 15.183690 16.059958 6.156544 7.210355 8.627900 9.371970 2.513553 5.013607 0.000000 5.795726 11.212390 11.656816 13.448114 14.453473 4.711113 3.446943 7.070158 9.790487 11.995610 15.897518 8.150633 7.528677 9.447972 8.929194 3.922214 2.176930 3.439602 1.095725 2.180224 13.595559 13.745366 14.284193 14.392972 5.178105 4.760930 16.091051 16.194593 16.632575 8.077142 6.972447 10.318768 9.442769 5.016391 2.501032 4.346700 0.000000 6.111690 11.745034 12.578979 14.086572 15.260392 5.450749 3.935936 7.507701 10.323163 12.719350 16.618018 8.302657 8.313204 9.691752 9.713956 3.445419 3.442639 2.182319 2.180863 1.095738 14.193011 14.213761 15.244989 15.232920 5.908863 5.938672 16.779796 16.776014 17.455598 7.942962 8.008685 10.403087 10.414210 4.354041 4.345740 2.513090 2.514025 0.000000 C17H18O3 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 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:11,5,20,18,19,4,16,17,12,13,14,15,6,7,8,9,10,3,1,2/E:(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1/rA:38OOO1CCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s1;s2;s2s3s4;s5;s8;s8;s9s12;s9s13;s7;s7;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7791785 0.0848227 0.0816807 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= 12246 NPrTT= 62602 LenC2= 9279 LenP2D= 29296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.09D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 216 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -882.760060569818 -882.741903774525 0.018156795293 -882.962574223132 -0.220670448607 -882.400456964812 0.562117258320 -883.083329292436 -0.682872327624 -883.123309894401 -0.039980601965 -883.126283608879 -0.002973714477 -883.126368808735 -0.000085199856 -883.126382636579 -0.000013827845 -883.126475433631 -0.000092797051 -883.126475412445 0.000000021186 -883.126475575100 -0.000000162655 -883.126475624545 -0.000000049445 -883.126475646810 -0.000000022265 -883.126475647760 -0.000000000950 -883.126475647800 -0.000000000040 -883.126475647805 -0.000000000005 -883.126475648 17 8.786975857212e+02 -4.739255246898e+03 1.636786655171e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729868. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 5.06D+02 1.17D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.47D+02 3.06D+00. 114 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 5.29D-01 6.60D-02. 114 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.36D-04 1.67D-03. 76 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 3.82D-08 1.56D-05. 10 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 3.33D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 9.34D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 544 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.852 -2.176 178.848 4.159 5.562 101.502 471.089 -11.259 388.340 11.135 10.116 167.097 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2365S 2018-01-22T00:46:27.000+01:00 -18.81717 -18.79566 -18.76728 -10.03642 -9.96954 -9.96848 -9.96394 -9.92150 -9.91515 -9.91451 -9.91341 -9.91163 -9.91101 -9.91093 -9.91018 -9.90890 -9.90856 -9.90565 -9.89820 -9.88690 -1.01502 -0.97239 -0.94473 -0.78705 -0.77879 -0.73006 -0.71279 -0.68908 -0.68281 -0.67661 -0.64708 -0.62436 -0.58557 -0.56363 -0.55040 -0.53564 -0.52485 -0.51015 -0.48102 -0.46741 -0.45085 -0.43753 -0.43544 -0.42976 -0.41230 -0.40842 -0.39782 -0.39457 -0.39331 -0.38401 -0.37867 -0.37436 -0.36958 -0.36322 -0.35387 -0.33662 -0.33626 -0.32232 -0.32067 -0.30857 -0.30822 -0.30500 -0.30234 -0.30038 -0.29061 -0.28638 -0.26325 -0.23455 -0.23073 -0.22867 -0.22367 -0.19125 -0.05851 -0.04611 -0.04121 -0.04083 -0.01648 0.04998 0.05936 0.08314 0.08726 0.09209 0.09761 0.10102 0.10188 0.11267 0.12467 0.12986 0.13903 0.14225 0.14451 0.14929 0.15261 0.15647 0.15787 0.16138 0.16732 0.17201 0.17472 0.18053 0.18666 0.20560 0.20861 0.21263 0.21958 0.22314 0.22488 0.23490 0.24075 0.24645 0.25148 0.25665 0.26699 0.27515 0.27905 0.28283 0.28391 0.29509 0.29647 0.29815 0.30833 0.32138 0.32207 0.33132 0.33592 0.33949 0.34780 0.34821 0.35400 0.35628 0.36050 0.36703 0.37276 0.37482 0.38092 0.38642 0.39748 0.39824 0.40153 0.40433 0.40792 0.41439 0.42500 0.42578 0.43148 0.43549 0.44229 0.45464 0.46411 0.46701 0.47404 0.48677 0.49301 0.49570 0.50281 0.51868 0.52376 0.57570 0.59238 0.60431 0.61360 0.61668 0.62560 0.63301 0.64597 0.65643 0.66047 0.70459 0.71205 0.71748 0.73515 0.74323 0.80353 0.80993 0.82363 0.85165 0.86377 0.89236 0.89596 0.89929 0.90998 0.91194 0.92150 0.93162 0.94684 0.96170 0.96604 0.98215 1.00750 1.02683 1.03757 1.04172 1.04796 1.06096 1.07524 1.09120 1.09577 1.11753 1.12702 1.14752 1.16240 1.17790 1.19334 1.20948 1.24395 1.26261 1.29258 1.31207 1.34185 1.35039 1.44660 1.47170 1.47911 1.66085 1.71342 1.83279 22.27214 22.33098 22.39539 22.51681 22.52082 22.54679 22.55220 22.56858 22.60011 22.61709 22.62928 22.65650 22.65879 22.67597 22.71100 22.77118 22.77678 41.50636 41.53363 41.57291 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 30 31 32 33 34 35 36 37 38 O O O C C C C C 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 H H H H -0.280007 -0.287051 -0.227807 -0.487756 -0.339999 -0.417718 0.433907 0.360177 0.344563 0.217914 -0.683797 -0.353559 -0.328582 -0.380318 -0.324466 -0.379674 -0.427830 -0.219218 -0.222636 -0.239221 0.243045 0.241635 0.214635 0.220852 0.222918 0.222821 0.208975 0.208574 0.223680 0.254808 0.251248 0.257428 0.300941 0.258352 0.229604 0.226912 0.227367 0.229283 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 16 17 18 19 20 O O O C C C C C C C C C C C C C C C C C -0.280007 -0.287051 -0.227807 -0.003076 0.095488 0.028020 0.433907 0.360177 0.344563 0.217914 -0.042568 -0.098751 -0.077334 -0.122890 -0.023525 -0.121322 -0.198227 0.007694 0.004731 -0.009938 0.00000 -9.38701909e-02 1.37590544e-01 3.47130824e-02 3.21851962e+02 -2.17595169e+00 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