Gaussian 09 GINC-KIMIK2020 CBGUSER 000267176 EM64L-G09RevD.01 2-Mar-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 228.1586999999999 0 1 AuxInfo=1/0/N:8,18,5,17,4,6,9,14,15,12,13,7,11,10,16,3,2,1/E:(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:38OOO1CCC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5;s6s7;s1;;s10;s10;s11s12;s11s13;s2s3s11;s2;s17;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s12;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32473.inp" -scrdir="/scratch/" chk=000267176.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 000267176 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 1 1 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 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 1.0078250 1.0078250 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 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 15 17 17 17 18 18 18 7 10 16 17 16 5 6 19 20 8 21 22 9 23 9 24 25 26 27 28 29 12 13 14 15 16 14 30 15 31 32 33 18 34 35 36 37 38 1.4681 1.3655 1.3799 1.4702 1.2133 1.537 1.4985 1.1093 1.1114 1.5261 1.1083 1.1076 1.3352 1.0912 1.4948 1.1051 1.1053 1.0962 1.0963 1.096 1.0943 1.4152 1.4041 1.4128 1.4026 1.4719 1.3848 1.0881 1.3951 1.084 1.0953 1.0949 1.5136 1.1037 1.1036 1.0986 1.0986 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 16 5 5 5 6 6 19 4 4 4 8 8 21 4 4 9 1 1 1 9 9 24 5 5 5 26 26 27 6 6 7 1 1 12 14 14 15 10 10 14 10 10 15 11 11 12 11 11 13 2 2 3 2 2 2 18 18 34 17 17 17 36 36 37 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 17 6 19 20 19 20 20 8 21 22 21 22 22 9 23 23 9 24 25 24 25 25 26 27 28 27 28 28 7 29 29 12 13 13 15 16 16 14 30 30 15 31 31 12 32 32 13 33 33 3 11 11 18 34 35 34 35 35 36 37 38 37 38 38 118.4846 116.3927 111.5004 109.6229 109.9347 111.4085 108.9506 105.2314 111.5877 109.5606 110.0136 109.8306 109.7621 105.9288 123.1354 114.8982 121.9638 103.1895 108.2334 108.2451 112.9451 112.7924 110.9508 111.1335 111.7074 111.7519 107.2804 107.352 107.3723 122.9502 123.0498 114.0001 112.6997 125.4744 121.8259 120.1276 118.129 121.7433 118.7326 119.3673 121.9001 118.4544 121.7438 119.8018 120.2838 119.0835 120.6327 120.5756 119.3413 120.0831 120.6183 110.9542 128.4274 103.8583 107.6667 107.6122 113.6808 113.6806 109.8284 111.3821 111.3814 111.1715 106.7227 107.9925 107.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 17 17 16 16 16 6 6 6 19 19 19 20 20 20 5 5 19 19 20 20 4 4 4 21 21 21 22 22 22 4 4 23 23 1 1 24 24 25 25 1 1 13 13 1 1 12 12 15 15 16 16 14 14 16 16 14 14 15 15 10 10 30 30 10 10 31 31 2 2 2 34 34 34 35 35 35 1 1 1 1 1 2 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 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 7 7 7 10 10 16 16 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 9 24 25 12 13 3 11 18 34 35 8 21 22 8 21 22 8 21 22 9 23 9 23 9 23 26 27 28 26 27 28 26 27 28 7 29 7 29 6 29 6 29 6 29 14 30 14 30 15 31 15 31 12 32 12 32 13 33 13 33 2 3 2 3 11 32 11 32 11 33 11 33 36 37 38 36 37 38 36 37 38 179.883 -60.1975 60.1336 179.9969 -0.0007 0.0172 -179.9863 -179.5605 -58.7144 59.6196 -179.96 58.1855 -57.8792 56.195 -65.6595 178.2757 -59.0191 179.1264 63.0616 -132.8195 47.7606 -9.9903 170.5898 105.6666 -73.7533 179.9657 -60.2553 60.0658 -58.3358 61.4432 -178.2357 57.7402 177.5192 -62.1597 -179.1763 0.8108 0.2035 -179.8094 178.5353 -1.4529 61.9077 -118.0805 -64.8955 115.1163 -179.9983 0.0037 -0.0005 -179.9985 179.9983 -0.0053 0.0008 179.9972 -0.0017 179.9984 179.9988 -0.0011 0.002 -179.9981 -179.9985 0.0014 179.9929 -0.0109 -0.0066 179.9896 0.001 -179.9992 179.9989 -0.0012 -0.0016 179.9986 -179.998 0.0021 59.5635 -59.4583 -179.9471 -57.149 -176.1709 63.3404 176.2106 57.1888 -63.3 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 228 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= 11026 NPrTT= 55716 LenC2= 8404 LenP2D= 26587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.30D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00205 0.00284 0.00417 0.00587 0.00759 0.00965 0.01141 0.01695 0.01735 0.01840 0.01954 0.01961 0.01995 0.02059 0.02075 0.02102 0.02110 0.02115 0.02167 0.02412 0.03129 0.03569 0.04054 0.04810 0.05354 0.05392 0.05513 0.05529 0.05562 0.05658 0.05817 0.06068 0.06716 0.06967 0.08209 0.09304 0.11062 0.11292 0.12125 0.12848 0.13509 0.13772 0.15070 0.15766 0.15969 0.15993 0.15999 0.15999 0.16002 0.16013 0.16028 0.16039 0.16050 0.16104 0.20370 0.21434 0.21913 0.21959 0.21991 0.22057 0.22480 0.23030 0.23543 0.23952 0.24856 0.25140 0.25210 0.26073 0.28440 0.29866 0.30703 0.31531 0.32295 0.32465 0.32676 0.32818 0.32849 0.33082 0.33160 0.33266 0.33280 0.33473 0.33840 0.33895 0.34030 0.34093 0.34105 0.34182 0.34200 0.34238 0.34265 0.34645 0.34659 0.34984 0.35038 0.36192 0.38077 0.40334 0.41820 0.44040 0.44726 0.45467 0.45913 0.48846 0.54679 0.59253 0.89509 RFO step: Lambda=-4.24430870D-07. 1 2 3 0.00221801 0.00000431 0.00000000 0.00000253 0.00000215 0.00000215 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 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 2.81295 2.63986 2.65041 2.81918 2.37894 2.93645 2.85659 2.09254 2.09904 2.91684 2.09285 2.09533 2.56644 2.08434 2.83813 2.09482 2.09895 2.08847 2.09042 2.09078 2.07589 2.68568 2.68490 2.68953 2.67819 2.80564 2.64792 2.06724 2.66268 2.06641 2.06883 2.06674 2.88276 2.08870 2.08867 2.08549 2.08546 2.08890 2.05567 2.01785 1.97212 1.91210 1.88728 1.92055 1.90523 1.86308 1.96054 1.90308 1.90552 1.91933 1.91417 1.85832 2.18695 2.02341 2.07279 1.87671 1.91409 1.88603 1.94143 1.94315 1.90143 1.94340 1.93761 1.93798 1.88130 1.88207 1.87881 2.15976 2.09888 2.02451 2.01084 2.17555 2.09679 2.07981 2.06466 2.13872 2.09182 2.06899 2.12237 2.08503 2.11468 2.08346 2.10491 2.06839 2.10989 2.10801 2.07803 2.09715 2.13520 1.95991 2.18807 1.86393 1.89260 1.89226 1.96433 1.96458 1.88384 1.93626 1.93631 1.91605 1.89262 1.89065 1.89071 3.07405 -1.09584 0.97469 -3.11007 0.03694 0.00191 -3.13963 3.13766 -1.02454 1.01658 -3.09735 1.05371 -0.97006 1.03774 -1.09439 -3.11816 -0.98652 -3.11865 1.14077 -2.11157 1.02028 0.03183 -3.11950 2.07101 -1.08032 -3.13452 -1.03828 1.05120 -1.01163 1.08460 -3.10910 1.02631 3.12255 -1.07115 3.10769 -0.02321 -0.02391 3.12837 2.13624 -1.01562 0.04020 -3.11166 -2.08412 1.04720 -3.13651 0.00410 -0.00007 3.14054 3.13658 0.00010 0.00065 -3.13583 0.00151 -3.14062 -3.14071 0.00034 -0.00092 3.13979 3.14133 -0.00115 3.13998 -0.00155 -0.00226 3.13940 -0.00102 3.14112 3.14159 0.00054 -0.00015 -3.14085 3.13642 -0.00428 1.05284 -1.05205 -3.14126 -1.02208 -3.12697 1.06702 3.12748 1.02259 -1.06662 0.00017 -0.00001 0.00030 -0.00001 -0.00006 -0.00002 0.00003 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00004 -0.00006 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 0.00002 0.00003 -0.00008 0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00006 0.00002 0.00004 0.00000 -0.00004 0.00002 0.00005 -0.00003 0.00001 0.00000 0.00002 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0.00018 -0.00011 0.00007 0.00005 0.00077 0.00120 0.00116 0.00011 -0.00022 -0.00021 0.00045 0.00117 0.00109 0.00131 -0.00112 -0.00108 -0.00101 -0.00096 -0.00091 -0.00084 -0.00090 -0.00085 -0.00079 0.00050 0.00015 0.00054 0.00020 0.00029 -0.00005 -0.00165 -0.00162 -0.00156 -0.00151 -0.00148 -0.00142 -0.00205 -0.00202 -0.00196 -0.00164 -0.00018 -0.00128 0.00017 0.00234 0.00095 0.00274 0.00135 0.00198 0.00058 -0.00030 -0.00028 0.00001 0.00003 0.00021 0.00028 -0.00014 -0.00006 -0.00013 -0.00009 -0.00013 -0.00009 0.00000 0.00005 0.00000 0.00006 0.00042 0.00110 0.00042 0.00110 0.00012 0.00008 0.00011 0.00007 0.00013 0.00007 0.00006 0.00000 -0.00027 -0.00001 -0.00013 -0.00032 -0.00006 -0.00019 -0.00025 0.00001 -0.00012 2.81369 2.63968 2.65138 2.81907 2.37883 2.93620 2.85681 2.09256 2.09906 2.91695 2.09285 2.09539 2.56635 2.08419 2.83801 2.09473 2.09891 2.08850 2.09041 2.09075 2.07596 2.68575 2.68498 2.68961 2.67825 2.80525 2.64791 2.06723 2.66267 2.06636 2.06884 2.06673 2.88284 2.08868 2.08866 2.08550 2.08548 2.08888 2.05585 2.01765 1.97229 1.91220 1.88731 1.92028 1.90530 1.86297 1.96073 1.90320 1.90584 1.91913 1.91398 1.85806 2.18649 2.02355 2.07310 1.87644 1.91354 1.88595 1.94219 1.94299 1.90171 1.94339 1.93782 1.93790 1.88122 1.88204 1.87879 2.16030 2.09918 2.02364 2.01078 2.17571 2.09668 2.07968 2.06475 2.13876 2.09183 2.06900 2.12235 2.08511 2.11467 2.08339 2.10502 2.06837 2.10980 2.10805 2.07794 2.09719 2.13489 1.95978 2.18852 1.86388 1.89272 1.89237 1.96423 1.96443 1.88393 1.93615 1.93624 1.91623 1.89251 1.89072 1.89076 3.07482 -1.09465 0.97586 -3.10997 0.03672 0.00170 -3.13917 3.13883 -1.02345 1.01789 -3.09847 1.05263 -0.97107 1.03679 -1.09530 -3.11900 -0.98741 -3.11950 1.13999 -2.11107 1.02043 0.03237 -3.11931 2.07130 -1.08038 -3.13617 -1.03990 1.04964 -1.01315 1.08313 -3.11051 1.02426 3.12053 -1.07311 3.10606 -0.02339 -0.02519 3.12855 2.13858 -1.01467 0.04295 -3.11031 -2.08215 1.04778 -3.13681 0.00381 -0.00006 3.14057 3.13679 0.00038 0.00052 -3.13589 0.00138 -3.14071 -3.14084 0.00025 -0.00092 3.13985 3.14133 -0.00109 3.14040 -0.00044 -0.00184 3.14050 -0.00090 3.14120 -3.14149 0.00061 -0.00002 -3.14077 3.13648 -0.00427 1.05257 -1.05206 -3.14139 -1.02240 -3.12703 1.06683 3.12723 1.02259 -1.06674 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000299 0.000034 0.008554 0.002218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.854164e-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 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 15 17 17 17 18 18 18 7 10 16 17 16 5 6 19 20 8 21 22 9 23 9 24 25 26 27 28 29 12 13 14 15 16 14 30 15 31 32 33 18 34 35 36 37 38 1.4885 1.397 1.4025 1.4918 1.2589 1.5539 1.5116 1.1073 1.1108 1.5435 1.1075 1.1088 1.3581 1.103 1.5019 1.1085 1.1107 1.1052 1.1062 1.1064 1.0985 1.4212 1.4208 1.4232 1.4172 1.4847 1.4012 1.0939 1.409 1.0935 1.0948 1.0937 1.5255 1.1053 1.1053 1.1036 1.1036 1.1054 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 16 5 5 5 6 6 19 4 4 4 8 8 21 4 4 9 1 1 1 9 9 24 5 5 5 26 26 27 6 6 7 1 1 12 14 14 15 10 10 14 10 10 15 11 11 12 11 11 13 2 2 3 2 2 2 18 18 34 17 17 17 36 36 37 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 17 6 19 20 19 20 20 8 21 22 21 22 22 9 23 23 9 24 25 24 25 25 26 27 28 27 28 28 7 29 29 12 13 13 15 16 16 14 30 30 15 31 31 12 32 32 13 33 33 3 11 11 18 34 35 34 35 35 36 37 38 37 38 38 117.7811 115.6143 112.9939 109.5552 108.133 110.0396 109.1616 106.7465 112.3306 109.0387 109.1783 109.9695 109.6737 106.4739 125.3028 115.9329 118.7621 107.5273 109.6696 108.0617 111.236 111.3345 108.9438 111.3484 111.0168 111.0381 107.7906 107.8347 107.6479 123.7449 120.2569 115.9956 115.2126 124.6496 120.1371 119.1645 118.2961 122.5394 119.8525 118.5444 121.6031 119.4634 121.1623 119.3737 120.6025 118.5098 120.8877 120.78 119.0623 120.1578 122.3382 112.2945 125.3673 106.7954 108.438 108.4188 112.548 112.562 107.936 110.9393 110.9423 109.7818 108.4393 108.3264 108.33 -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 = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0 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 10 10 10 7 7 17 17 16 16 16 6 6 6 19 19 19 20 20 20 5 5 19 19 20 20 4 4 4 21 21 21 22 22 22 4 4 23 23 1 1 24 24 25 25 1 1 13 13 1 1 12 12 15 15 16 16 14 14 16 16 14 14 15 15 10 10 30 30 10 10 31 31 2 2 2 34 34 34 35 35 1 1 1 1 1 2 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 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 7 7 7 10 10 16 16 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 9 24 25 12 13 3 11 18 34 35 8 21 22 8 21 22 8 21 22 9 23 9 23 9 23 26 27 28 26 27 28 26 27 28 7 29 7 29 6 29 6 29 6 29 14 30 14 30 15 31 15 31 12 32 12 32 13 33 13 33 2 3 2 3 11 32 11 32 11 33 11 33 36 37 38 36 37 38 36 37 176.1302 -62.7872 55.8457 -178.194 2.1162 0.1092 -179.8874 179.7748 -58.7019 58.2455 -177.4649 60.3729 -55.5804 59.4583 -62.7039 -178.6572 -56.5232 -178.6853 65.3614 -120.9841 58.458 1.8236 -178.7343 118.6599 -61.898 -179.5946 -59.4891 60.2296 -57.9623 62.1433 -178.138 58.8033 178.9088 -61.3725 178.0578 -1.3298 -1.3699 179.2425 122.3978 -58.1907 2.3034 -178.2851 -119.4114 60.0001 -179.709 0.2348 -0.0041 179.9398 179.7128 0.0059 0.0374 -179.6696 0.0864 -179.9443 -179.9495 0.0197 -0.0527 179.8968 179.9849 -0.0656 179.9079 -0.0886 -0.1294 179.8741 -0.0583 179.9732 -180.0004 0.0311 -0.0085 -179.9574 179.7037 -0.2452 60.3231 -60.2783 -179.9808 -58.5606 -179.162 61.1355 179.1913 58.5899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:8,18,5,17,4,6,9,14,15,12,13,7,11,10,16,3,2,1/E:(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:38OOO1CCC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5;s6s7;s1;;s10;s10;s11s12;s11s13;s2s3s11;s2;s17;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s12;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.291602 0.000000 6.389539 2.254191 0.000000 4.791912 10.862353 11.178355 0.000000 5.911123 11.791113 12.228386 1.537004 0.000000 3.610189 9.456935 9.916495 1.498496 2.509213 0.000000 1.468055 6.981079 7.463733 3.885973 4.884655 2.487647 0.000000 7.169897 13.208816 13.528187 2.533291 1.526142 3.863309 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11.492117 9.009044 6.618867 12.913702 7.999248 4.317192 1.484682 3.792678 3.832434 2.496633 2.544877 0.000000 7.900234 1.491844 2.735406 12.468915 13.390443 10.997087 8.583217 14.871518 10.043473 6.510212 3.769403 6.196886 5.681529 4.943055 4.272598 2.449860 0.000000 8.669244 2.422380 4.228595 13.014779 13.793628 11.517164 9.131727 15.310692 10.626677 7.323781 4.809861 7.258663 6.271597 6.128450 4.917176 3.724598 1.525491 0.000000 4.870302 11.201135 11.330099 1.107326 2.189214 2.158334 4.177441 2.813953 2.677015 6.255880 9.087800 7.100897 7.044022 8.478670 8.437620 10.571993 12.689093 13.302247 0.000000 5.203574 11.390248 11.526098 1.110765 2.173194 2.149679 4.551546 2.769592 3.244402 6.536456 9.307440 7.364357 7.294436 8.713176 8.660803 10.772656 12.865917 13.469731 1.780106 0.000000 5.995716 11.695732 12.304213 2.182635 1.107488 2.805424 4.764524 2.185548 3.609334 7.215047 9.904637 8.373756 7.553363 9.635798 8.942373 11.354119 13.173879 13.511126 2.531366 3.087310 0.000000 6.232355 11.828809 12.440571 2.185424 1.108802 2.771098 5.055660 2.182726 4.017175 7.418622 10.061751 8.559914 7.741798 9.801860 9.106488 11.495364 13.295604 13.625903 3.099851 2.532653 1.775508 0.000000 3.798453 9.325608 9.841263 2.227088 2.882840 1.102983 2.737796 4.310115 2.121927 4.895447 7.494457 6.029326 5.263888 7.227686 6.612091 8.923771 10.793828 11.232039 3.124513 2.582098 3.210386 2.649129 0.000000 2.134351 6.963120 7.605066 4.171437 4.983778 2.659905 1.108533 6.474072 2.165766 2.784117 5.201967 4.108835 2.880788 5.137517 4.230635 6.616221 8.439975 8.889805 4.663024 4.664659 4.930200 4.887577 2.402886 0.000000 2.115345 6.858864 7.502102 4.577491 5.335538 3.251287 1.110718 6.769702 2.168667 2.710640 5.102055 4.033081 2.792433 5.046802 4.133404 6.512529 8.333807 8.786021 4.704369 5.345566 4.965657 5.535801 3.510646 1.806095 0.000000 8.187461 14.071356 14.591020 3.537963 2.201335 4.748993 7.081983 1.105172 5.803500 9.476308 12.220995 10.542045 9.913875 11.855090 11.309923 13.683408 15.552600 15.905841 3.826474 3.790379 2.531326 2.532728 5.007818 7.158144 7.428300 0.000000 7.418327 13.612946 13.891613 2.833631 2.197927 4.254522 6.522407 1.106201 5.082455 8.779987 11.596846 9.700678 9.424430 11.066122 10.832749 13.079374 15.104527 15.602693 2.623155 3.123559 2.553560 3.108818 4.869494 6.843361 6.900908 1.786660 0.000000 7.613597 13.727033 14.014003 2.839887 2.198343 4.233011 6.739258 1.106394 5.382785 8.949933 11.732335 9.864840 9.576295 11.213444 10.968548 13.202922 15.210236 15.700524 3.184139 2.580531 3.110615 2.545180 4.516574 6.811533 7.323284 1.787317 1.786023 0.000000 2.724915 8.942047 9.066661 2.799826 3.955899 2.134159 2.215537 5.071946 1.098513 4.044441 6.827585 4.924399 4.861263 6.260263 6.216494 8.299473 10.419160 11.075633 2.465268 3.535170 3.830786 4.569648 3.104040 3.125649 2.593006 5.948336 4.939758 5.538350 0.000000 2.557008 5.838653 4.979476 6.897759 8.284444 5.808761 4.042594 9.448155 4.772609 2.168483 3.454865 1.093937 3.443234 2.183260 3.921005 4.678729 7.121271 8.258958 6.801262 7.075173 8.371205 8.561386 6.117746 4.531863 4.472827 10.405833 9.424371 9.598018 4.762197 0.000000 2.789063 4.817979 5.847537 6.422153 7.170085 4.934883 2.594277 8.677821 4.084256 2.195967 3.441444 3.460825 1.093497 3.925473 2.166244 4.708727 6.281651 6.643592 6.745640 6.993297 6.906044 7.100914 4.757009 2.378209 2.309700 9.299513 8.964645 9.114701 4.696715 4.352898 0.000000 4.555020 4.049288 2.558065 9.242461 10.540189 8.007520 5.883984 11.804365 6.957017 3.442469 2.170614 2.176453 3.926627 1.094779 3.433506 2.671966 5.045086 6.392888 9.226116 9.451132 10.548339 10.706402 8.137529 6.147282 6.058004 12.710762 11.839373 11.983493 7.052056 2.536498 5.019951 0.000000 4.660680 2.416777 4.020375 8.858978 9.656577 7.366453 4.973269 11.163039 6.472080 3.438806 2.170377 3.920996 2.174821 3.437317 1.093672 2.762944 3.827082 4.164844 9.149093 9.355370 9.396782 9.549130 7.142685 4.762934 4.668717 11.789218 11.440774 11.565149 6.973903 5.014666 2.494852 4.329349 0.000000 8.233310 2.119034 2.675846 12.803422 13.778893 11.338411 9.002523 15.245688 10.441325 6.847102 4.080934 6.408235 6.130881 5.107328 4.746702 2.704190 1.105292 2.200431 13.057887 13.112865 13.644528 13.648978 11.091786 8.802231 8.878250 15.958054 15.507698 15.510815 10.852594 7.265553 6.794697 5.068265 4.419038 0.000000 8.230568 2.118774 2.670748 12.899720 13.862512 11.458785 8.992742 15.319729 10.417989 6.843282 4.077360 6.402845 6.129137 5.101908 4.745607 2.700549 1.105277 2.200593 13.031348 13.327079 13.611534 13.847030 11.351478 8.975703 8.686951 16.024353 15.479440 15.687297 10.686979 7.259412 6.795518 5.061720 4.420832 1.787661 0.000000 8.545041 2.677969 4.657473 12.706494 13.431802 11.196687 8.910734 14.960207 10.410729 7.242613 4.911677 7.303092 6.116017 6.266905 4.831340 4.007356 2.179071 1.103594 13.080868 13.126626 13.186593 13.181473 10.813869 8.540759 8.627888 15.525262 15.325173 15.318125 10.958854 8.330240 6.387168 6.632957 3.993772 2.549480 3.114836 0.000000 8.542201 2.677633 4.654666 12.803419 13.517405 11.318497 8.900570 15.035485 10.387031 7.238817 4.908606 7.298270 6.114009 6.262448 4.830023 4.004890 2.179097 1.103579 13.054089 13.340727 13.152070 13.386458 11.080219 8.719433 8.430284 15.593196 15.296254 15.496817 10.794368 8.324825 6.387716 6.627996 3.995421 3.114740 2.549900 1.790600 0.000000 9.741402 3.394837 4.865228 14.115753 14.897622 12.618095 10.232007 16.415202 11.725448 8.383835 5.791247 8.244332 7.363895 7.053261 5.997281 4.584097 2.165740 1.105399 14.400001 14.561018 14.614063 14.722403 12.326671 9.989827 9.884903 17.008382 16.707364 16.800485 12.163321 9.214074 7.748964 7.208676 5.268594 2.548955 2.549008 1.790804 1.790832 0.000000 1.4999328 0.0937770 0.0889290 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= 203 203 203 203 203 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 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= 11026 NPrTT= 55716 LenC2= 8338 LenP2D= 26294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.69D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 203 203 203 203 203 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.799998185509 -807.849950017503 -0.049951831994 -808.068282964383 -0.218332946880 -807.112813269434 0.955469694949 -808.078862265981 -0.966048996547 -808.182817845351 -0.103955579370 -808.184519346034 -0.001701500683 -808.184763310474 -0.000243964439 -808.184850000814 -0.000086690341 -808.184859868690 -0.000009867875 -808.184970841991 -0.000110973302 -808.184970702004 0.000000139987 -808.184971079497 -0.000000377493 -808.184971098962 -0.000000019465 -808.184971131325 -0.000000032363 -808.184971132174 -0.000000000849 -808.184971132231 -0.000000000057 -808.184971132215 0.000000000016 -808.184971132 18 8.050016222711e+02 -4.244102888808e+03 1.451114250559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06641201e+00 -1.12619445e+00 -6.94431474e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012915477 0.000981103 0.000447645 0.006049528 -0.015418387 -0.009250526 -0.032677501 0.052807586 0.031748000 0.003748018 0.000096746 0.003453154 0.000718754 -0.000007321 -0.002535176 0.016304076 0.001630752 0.003307400 -0.006015820 0.007384561 0.004078709 0.005405762 0.000450689 -0.003751033 -0.010737137 -0.000002418 -0.000654370 -0.002887821 0.010275150 0.006265924 -0.005018398 0.004650732 0.002795080 -0.000334851 -0.000955581 -0.000584390 0.002210800 -0.002309773 -0.001383621 -0.007746476 0.007595497 0.004570232 -0.005754851 -0.009195719 -0.005513468 0.028626340 -0.035695375 -0.021517443 0.002246435 -0.000705616 -0.000368747 -0.004876903 -0.005597055 -0.003347161 -0.002282700 -0.000722221 -0.001293781 0.002911843 -0.001331370 -0.001745874 -0.000651879 0.000326796 0.000821443 -0.000429583 -0.001297671 0.000580298 -0.003493705 -0.006121344 -0.003053422 0.000559581 -0.004297797 -0.002322278 0.000374080 -0.004001749 -0.002733905 0.004211303 -0.000125676 -0.004905398 -0.000989136 0.006108043 0.002143290 0.001966910 -0.004222368 0.005039546 0.002774999 0.000900886 0.000418414 0.002996102 0.001681721 0.001002005 0.003634611 -0.004463078 -0.002671619 -0.001091843 -0.000687264 -0.000409339 0.000062775 0.001442787 0.000891646 -0.004351238 0.000731086 -0.000713783 -0.004410049 -0.000210792 0.000989815 0.000990758 -0.001714701 0.003812074 0.001010460 0.002499962 -0.003326005 -0.005968723 -0.000480821 -0.000283337 0.052807586 0.009152766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -808.198795072625 -808.199060124755 -0.000265052130 -808.199056288799 0.000003835956 -808.199061339968 -0.000005051169 -808.199034039456 0.000027300511 -808.199032951313 0.000001088143 -808.199034345867 -0.000001394554 -808.199034323088 0.000000022779 -808.199034365032 -0.000000041944 -808.199034365751 -0.000000000719 -808.199034365838 -0.000000000087 -808.199034365836 0.000000000002 -808.199034366 12 8.041248195456e+02 -4.211310899134e+03 1.435271712347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 -18.797687 -18.794315 -18.746287 -10.016903 -9.973800 -9.963840 -9.950298 -9.917244 -9.915742 -9.914993 -9.913164 -9.912063 -9.910107 -9.907772 -9.903214 -9.900088 -9.892534 -9.887319 -0.993673 -0.972771 -0.915746 -0.784125 -0.744234 -0.715230 -0.702141 -0.685376 -0.680067 -0.649314 -0.601439 -0.582076 -0.560870 -0.544787 -0.528930 -0.507938 -0.504344 -0.486232 -0.458553 -0.436462 -0.431324 -0.428303 -0.418481 -0.402555 -0.394752 -0.388437 -0.381941 -0.376788 -0.371644 -0.365852 -0.363831 -0.349496 -0.346469 -0.338257 -0.335113 -0.322458 -0.320172 -0.314969 -0.303427 -0.300725 -0.294056 -0.289830 -0.282786 -0.278880 -0.246725 -0.233682 -0.229755 -0.217406 -0.201103 -0.072717 -0.043041 -0.036878 0.015991 0.057989 0.062812 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2.637103 2.643484 2.557032 2.769959 2.739238 2.873481 2.793128 2.620528 2.834032 2.854200 2.663813 2.772698 2.776681 2.776268 2.816030 2.757337 3.001113 5.060811 5.402132 5.367100 57.409697 57.404161 57.408688 57.404869 57.413863 57.395955 57.406479 57.400410 57.382226 57.393566 57.374461 57.391440 57.396302 57.395994 57.382094 105.849207 105.841811 105.840291 8.041248195456D+02 PT4591.600S Fri Mar 2 21:28:47 2018 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 H H H H H H H H H H H H H H H H H H H H -0.264926 -0.287814 -0.236122 -0.430673 -0.352531 -0.137877 -0.345064 -0.699402 -0.271378 0.372937 0.209451 -0.388491 -0.354876 -0.336545 -0.336201 0.176090 -0.220665 -0.686177 0.208498 0.200237 0.212083 0.195321 0.227081 0.225827 0.225191 0.221302 0.215468 0.212439 0.267026 0.260845 0.255532 0.268188 0.271220 0.226247 0.226034 0.229922 0.229856 0.211947 0.00000 -9.96384 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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 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 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 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 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|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 1.13237 0.85929 0.94848 0.90817 0.99714 1.22776 1.19466 0.20474 0.40839 0.37145 1.13240 0.85928 0.94918 0.90390 1.03481 1.18187 1.19801 0.24585 0.38429 0.40321 1.13252 0.85917 0.97395 0.85896 1.22487 1.08732 1.06460 0.36835 0.36099 0.33449 1.17428 0.81422 0.72690 0.64425 0.86347 0.90840 0.89767 0.07194 0.17263 0.15804 1.17432 0.81431 0.72655 0.60221 0.85276 0.89889 0.89323 0.04682 0.16843 0.17272 1.17451 0.81407 0.76228 0.47071 0.91079 0.91771 0.73502 0.02479 0.10816 0.23090 1.17441 0.81412 0.74742 0.65905 0.85492 0.89193 0.84632 0.09491 0.15525 0.13486 1.17426 0.81437 0.72527 0.68434 0.86905 0.91453 0.91738 0.13830 0.22231 0.22455 1.17442 0.81407 0.75514 0.48133 0.88766 0.92564 0.78145 0.03312 0.12510 0.23776 1.17449 0.81402 0.78088 0.30291 0.76833 0.87293 0.88073 -0.04185 0.05950 0.03443 1.17430 0.81394 0.74997 0.46727 0.88122 0.87064 0.87300 -0.06010 0.01328 -0.00386 1.17434 0.81410 0.74872 0.55333 0.92235 0.85510 0.85341 0.05390 0.20321 0.18678 1.17430 0.81413 0.74535 0.52748 0.92236 0.85615 0.86367 0.02111 0.19878 0.21003 1.17441 0.81402 0.75567 0.55463 0.92750 0.83253 0.84243 0.07357 0.17238 0.18242 1.17440 0.81395 0.75197 0.58768 0.92143 0.84016 0.83997 0.05564 0.18757 0.17233 1.17461 0.81385 0.80296 0.23747 0.91839 0.76209 0.76990 0.06303 0.14024 0.13834 1.17444 0.81422 0.75034 0.59575 0.66849 0.95040 0.95552 0.04069 0.13273 0.13536 1.17422 0.81436 0.72606 0.68161 0.92169 0.89827 0.89937 0.20664 0.17619 0.17753 0.51310 0.27916 0.50889 0.28980 0.51354 0.27441 0.51423 0.28828 0.51528 0.26190 0.51376 0.26705 0.51163 0.27476 0.51095 0.26926 0.51078 0.27674 0.51044 0.27945 0.51370 0.24064 0.51109 0.23364 0.51663 0.23326 0.51042 0.21885 0.51198 0.22090 0.51299 0.25936 0.51297 0.25934 0.50895 0.26262 0.50895 0.26257 0.50753 0.28139 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 H H H H H H H H H H H H H H H H H H H H -0.252454 -0.292791 -0.265225 -0.431808 -0.350251 -0.148951 -0.373193 -0.684374 -0.215690 0.353630 0.220341 -0.365239 -0.333368 -0.329545 -0.345105 0.179111 -0.217955 -0.675930 0.207739 0.201316 0.212048 0.197493 0.222814 0.219187 0.213609 0.219792 0.212480 0.210107 0.245653 0.255271 0.250114 0.270729 0.267111 0.227648 0.227692 0.228426 0.228487 0.211081 0.00000 1.19084223e+00 -9.16129498e-01 -1.04142267e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0268 -2.3286 -2.6470 4.6466 -91.9473 -106.1367 -110.1363 7.7516 7.0599 0.3329 10.7928 -3.3966 -7.3962 7.7516 7.0599 0.3329 -3.1091 4.1783 4.2272 1.9041 -70.2729 -58.1406 5.3874 2.3618 3.8097 2.9239 -13216.7674 -619.1441 -579.8140 177.1190 682.3135 -175.3911 -177.1454 391.1889 -178.4832 -2478.4983 -2594.8701 -189.9953 -131.3090 122.3495 -51.2753 0 -808.1990344 6.756E-9 6.566E-5 8.0241716,-2.5252545,-5.4989172,5.7630939,5.2488614,0.247511 C01 [X(C15H20O3)] 1.1908422 -0.9161295 -1.0414227 @ -0.000133934 0.000071259 0.000106083 -0.000147787 -0.000174997 -0.000199110 -0.000013821 -0.000024433 -0.000084280 0.000054291 -0.000005689 -0.000069300 -0.000057438 0.000028963 0.000073840 -0.000066929 -0.000056188 0.000006974 0.000200877 -0.000062449 -0.000175829 0.000014530 0.000006329 -0.000015279 0.000019726 -0.000057250 0.000077447 0.000063946 -0.000009622 0.000000086 -0.000161153 0.000002678 -0.000003793 0.000014733 0.000021683 0.000025587 -0.000018702 -0.000018318 -0.000023656 0.000023328 0.000002751 -0.000016104 0.000037114 -0.000006244 -0.000030744 0.000244803 0.000193955 0.000309659 0.000041757 0.000022021 0.000024008 -0.000030998 -0.000004145 0.000004035 -0.000015856 -0.000000263 0.000009171 0.000001283 0.000001404 0.000000213 0.000007177 -0.000011121 -0.000003335 0.000017351 -0.000016415 -0.000027544 0.000015655 0.000040809 0.000012852 -0.000045388 0.000027236 0.000023423 0.000017871 0.000016271 -0.000007250 0.000007121 -0.000005829 0.000002018 0.000012774 -0.000007369 -0.000007825 -0.000006678 0.000005020 -0.000001128 -0.000055074 0.000016861 -0.000018374 -0.000008452 -0.000006001 -0.000000777 -0.000017971 0.000007455 0.000019924 -0.000000052 0.000004492 -0.000000255 -0.000006715 0.000007310 0.000010125 -0.000004562 0.000000635 -0.000007693 -0.000008608 -0.000008201 -0.000011284 0.000004540 0.000004463 0.000002303 0.000001817 0.000001165 0.000003291 -0.000000576 -0.000008227 -0.000007481 228.1586999999999 AuxInfo=1/0/N:8,18,5,17,4,6,9,14,15,12,13,7,11,10,16,3,2,1/E:(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:38OOO1CCC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5;s6s7;s1;;s10;s10;s11s12;s11s13;s2s3s11;s2;s17;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s12;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000267176 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:8,18,5,17,4,6,9,14,15,12,13,7,11,10,16,3,2,1/E:(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:38OOO1CCC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5;s6s7;s1;;s10;s10;s11s12;s11s13;s2s3s11;s2;s17;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s12;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1037.inp" -scrdir="/scratch/" chk=000267176-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 000267176 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 1 1 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 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 1.0078250 1.0078250 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 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| 0.000319 0.000083 0.019193 0.006578 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.240610e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1163.7153482297 220 512 220 67 67 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 0 228.1586999999999 AuxInfo=1/0/N:8,18,5,17,4,6,9,14,15,12,13,7,11,10,16,3,2,1/E:(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:38OOO1CCC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5;s6s7;s1;;s10;s10;s11s12;s11s13;s2s3s11;s2;s17;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s12;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.430032 0.000000 6.474955 2.332555 0.000000 4.799500 10.979942 11.242221 0.000000 6.012256 11.905929 12.395290 1.553903 0.000000 3.510355 9.509546 9.874870 1.511641 2.556330 0.000000 1.488547 7.091446 7.542254 3.944763 4.904557 2.523124 0.000000 7.325620 13.383234 13.771221 2.572879 1.543527 3.924567 6.330247 0.000000 2.412043 8.552571 8.845165 2.549961 3.652019 1.358101 1.501874 4.972481 0.000000 1.396952 5.047195 5.127775 6.144319 7.287258 4.781692 2.470966 8.653539 3.718717 0.000000 4.226868 2.398190 2.439819 8.947915 10.028645 7.539090 5.153882 11.439245 6.518360 2.833198 0.000000 2.379648 4.851607 4.297406 7.093980 8.370628 5.846061 3.747271 9.648342 4.781220 1.421202 2.453464 0.000000 2.495403 4.189979 4.895256 6.810003 7.740394 5.345382 2.902702 9.203627 4.377349 1.420790 2.457186 2.462936 0.000000 3.675684 3.708182 2.896874 8.439205 9.669754 7.137584 4.911910 10.987961 6.083177 2.442489 1.423237 1.401216 2.832054 0.000000 3.755305 2.780968 3.713321 8.209575 9.139130 6.741913 4.310910 10.608413 5.778540 2.444051 1.417238 2.827390 1.409031 2.449506 0.000000 5.709215 1.402537 1.258880 10.426857 11.492117 9.009044 6.618867 12.913703 7.999248 4.317192 1.484682 3.792678 3.832434 2.496633 2.544878 0.000000 7.900234 1.491843 2.735406 12.468914 13.390443 10.997086 8.583216 14.871518 10.043472 6.510212 3.769403 6.196885 5.681529 4.943055 4.272598 2.449859 0.000000 8.669245 2.422379 4.228595 13.014779 13.793628 11.517165 9.131727 15.310693 10.626677 7.323781 4.809861 7.258663 6.271597 6.128451 4.917177 3.724599 1.525491 0.000000 4.870301 11.201135 11.330099 1.107326 2.189214 2.158334 4.177441 2.813954 2.677015 6.255879 9.087800 7.100897 7.044021 8.478670 8.437619 10.571993 12.689092 13.302246 0.000000 5.203574 11.390248 11.526098 1.110766 2.173194 2.149679 4.551546 2.769593 3.244402 6.536456 9.307440 7.364357 7.294436 8.713176 8.660803 10.772656 12.865916 13.469731 1.780107 0.000000 5.995716 11.695732 12.304213 2.182635 1.107488 2.805424 4.764524 2.185548 3.609334 7.215047 9.904637 8.373757 7.553363 9.635798 8.942373 11.354119 13.173879 13.511127 2.531366 3.087310 0.000000 6.232354 11.828809 12.440571 2.185423 1.108802 2.771097 5.055660 2.182726 4.017175 7.418622 10.061751 8.559914 7.741798 9.801859 9.106488 11.495364 13.295604 13.625903 3.099851 2.532653 1.775509 0.000000 3.798452 9.325608 9.841263 2.227088 2.882840 1.102983 2.737797 4.310115 2.121927 4.895448 7.494457 6.029326 5.263888 7.227687 6.612091 8.923771 10.793828 11.232039 3.124512 2.582098 3.210386 2.649128 0.000000 2.134351 6.963121 7.605066 4.171437 4.983779 2.659905 1.108533 6.474073 2.165766 2.784117 5.201967 4.108834 2.880788 5.137517 4.230635 6.616221 8.439974 8.889805 4.663024 4.664659 4.930201 4.887577 2.402887 0.000000 2.115344 6.858864 7.502101 4.577491 5.335539 3.251287 1.110717 6.769703 2.168667 2.710639 5.102055 4.033080 2.792433 5.046802 4.133404 6.512528 8.333806 8.786021 4.704369 5.345566 4.965658 5.535801 3.510646 1.806095 0.000000 8.187461 14.071356 14.591020 3.537964 2.201335 4.748994 7.081984 1.105172 5.803500 9.476308 12.220995 10.542046 9.913876 11.855091 11.309924 13.683409 15.552600 15.905842 3.826475 3.790380 2.531327 2.532729 5.007818 7.158145 7.428301 0.000000 7.418327 13.612947 13.891613 2.833632 2.197928 4.254522 6.522408 1.106201 5.082455 8.779987 11.596847 9.700679 9.424431 11.066123 10.832749 13.079375 15.104527 15.602694 2.623156 3.123560 2.553560 3.108819 4.869494 6.843362 6.900909 1.786660 0.000000 7.613597 13.727034 14.014003 2.839887 2.198342 4.233011 6.739259 1.106394 5.382785 8.949933 11.732335 9.864840 9.576295 11.213444 10.968548 13.202922 15.210236 15.700524 3.184140 2.580532 3.110615 2.545179 4.516574 6.811533 7.323285 1.787317 1.786023 0.000000 2.724914 8.942047 9.066660 2.799826 3.955899 2.134158 2.215536 5.071946 1.098513 4.044440 6.827584 4.924399 4.861262 6.260263 6.216494 8.299473 10.419159 11.075633 2.465268 3.535170 3.830786 4.569648 3.104040 3.125649 2.593006 5.948337 4.939759 5.538350 0.000000 2.557008 5.838653 4.979475 6.897759 8.284444 5.808761 4.042593 9.448155 4.772609 2.168482 3.454864 1.093937 3.443234 2.183259 3.921004 4.678729 7.121269 8.258958 6.801262 7.075173 8.371205 8.561386 6.117746 4.531862 4.472826 10.405834 9.424372 9.598019 4.762197 0.000000 2.789063 4.817980 5.847537 6.422152 7.170085 4.934883 2.594277 8.677821 4.084255 2.195968 3.441444 3.460825 1.093497 3.925474 2.166245 4.708728 6.281651 6.643593 6.745639 6.993296 6.906043 7.100913 4.757009 2.378209 2.309699 9.299513 8.964645 9.114700 4.696715 4.352898 0.000000 4.555020 4.049288 2.558065 9.242461 10.540189 8.007520 5.883984 11.804365 6.957017 3.442468 2.170614 2.176453 3.926627 1.094778 3.433505 2.671965 5.045085 6.392888 9.226116 9.451131 10.548339 10.706402 8.137529 6.147282 6.058003 12.710762 11.839373 11.983493 7.052056 2.536498 5.019951 0.000000 4.660680 2.416778 4.020375 8.858978 9.656577 7.366452 4.973269 11.163039 6.472080 3.438806 2.170376 3.920996 2.174821 3.437317 1.093672 2.762944 3.827082 4.164844 9.149092 9.355369 9.396782 9.549130 7.142685 4.762934 4.668717 11.789218 11.440774 11.565148 6.973902 5.014665 2.494852 4.329348 0.000000 8.233311 2.119033 2.675847 12.803421 13.778893 11.338411 9.002523 15.245688 10.441325 6.847102 4.080934 6.408234 6.130881 5.107328 4.746702 2.704189 1.105292 2.200431 13.057886 13.112865 13.644528 13.648977 11.091787 8.802231 8.878250 15.958055 15.507698 15.510815 10.852593 7.265553 6.794697 5.068265 4.419038 0.000000 8.230568 2.118774 2.670748 12.899720 13.862513 11.458785 8.992742 15.319729 10.417989 6.843282 4.077360 6.402844 6.129137 5.101908 4.745606 2.700549 1.105276 2.200592 13.031347 13.327079 13.611534 13.847030 11.351478 8.975703 8.686950 16.024353 15.479441 15.687297 10.686978 7.259412 6.795518 5.061719 4.420832 1.787661 0.000000 8.545041 2.677968 4.657473 12.706494 13.431801 11.196687 8.910734 14.960207 10.410728 7.242613 4.911676 7.303091 6.116016 6.266905 4.831340 4.007356 2.179071 1.103595 13.080867 13.126625 13.186593 13.181473 10.813869 8.540759 8.627887 15.525261 15.325173 15.318124 10.958853 8.330238 6.387168 6.632956 3.993771 2.549479 3.114835 0.000000 8.542201 2.677633 4.654666 12.803419 13.517405 11.318497 8.900569 15.035485 10.387031 7.238817 4.908606 7.298270 6.114009 6.262448 4.830023 4.004890 2.179097 1.103578 13.054089 13.340727 13.152070 13.386458 11.080219 8.719433 8.430284 15.593196 15.296255 15.496817 10.794367 8.324824 6.387716 6.627995 3.995421 3.114740 2.549899 1.790600 0.000000 9.741402 3.394836 4.865228 14.115752 14.897622 12.618095 10.232006 16.415202 11.725447 8.383835 5.791246 8.244332 7.363894 7.053260 5.997280 4.584097 2.165740 1.105398 14.400000 14.561017 14.614063 14.722402 12.326671 9.989826 9.884903 17.008382 16.707364 16.800484 12.163321 9.214072 7.748964 7.208675 5.268594 2.548955 2.549007 1.790804 1.790831 0.000000 C15H20O3 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 0 228.1586999999999 AuxInfo=1/0/N:8,18,5,17,4,6,9,14,15,12,13,7,11,10,16,3,2,1/E:(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:38OOO1CCC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5;s6s7;s1;;s10;s10;s11s12;s11s13;s2s3s11;s2;s17;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s12;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4999329 0.0937770 0.0889290 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= 11026 NPrTT= 55716 LenC2= 8338 LenP2D= 26294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.69D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 203 203 203 203 203 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.829342645965 -807.830876110894 -0.001533464929 -808.043498805357 -0.212622694463 -807.341497480786 0.702001324570 -808.139998341743 -0.798500860957 -808.195986668068 -0.055988326325 -808.198702963812 -0.002716295744 -808.198934005338 -0.000231041526 -808.198964914406 -0.000030909068 -808.198971660683 -0.000006746277 -808.198985862026 -0.000014201343 -808.198985946388 -0.000000084362 -808.198986020328 -0.000000073940 -808.198986100572 -0.000000080243 -808.198986122149 -0.000000021577 -808.198986123120 -0.000000000971 -808.198986123165 -0.000000000045 -808.198986123161 0.000000000004 -808.198986123 18 8.041250223893e+02 -4.211311500839e+03 1.435272144096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908329. 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= 24310 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= 1.03D-14 1.00D-09 XBig12= 5.36D+02 1.73D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 2.22D+02 2.64D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 5.81D-01 7.09D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.56D-04 1.31D-03. 67 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 2.87D-08 1.43D-05. 6 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.38D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 6.95D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.85D-15 Solved reduced A of dimension 531 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.037 -0.282 159.410 -3.807 0.925 105.802 454.231 -16.204 312.028 -9.504 2.059 177.620 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1988.800S Fri Mar 2 21:37:13 2018 -18.79767 -18.79432 -18.74629 -10.01691 -9.97380 -9.96384 -9.95030 -9.91724 -9.91573 -9.91498 -9.91316 -9.91205 -9.91009 -9.90776 -9.90321 -9.90009 -9.89253 -9.88732 -0.99368 -0.97276 -0.91575 -0.78412 -0.74423 -0.71523 -0.70214 -0.68538 -0.68006 -0.64931 -0.60144 -0.58207 -0.56087 -0.54478 -0.52893 -0.50793 -0.50434 -0.48623 -0.45855 -0.43646 -0.43132 -0.42830 -0.41848 -0.40255 -0.39475 -0.38844 -0.38194 -0.37678 -0.37164 -0.36585 -0.36383 -0.34949 -0.34647 -0.33825 -0.33511 -0.32245 -0.32017 -0.31497 -0.30342 -0.30072 -0.29405 -0.28983 -0.28278 -0.27887 -0.24673 -0.23368 -0.22974 -0.21741 -0.20110 -0.07271 -0.04303 -0.03687 0.01599 0.05799 0.06281 0.07951 0.08848 0.09283 0.09694 0.10271 0.11026 0.11198 0.11421 0.12354 0.13268 0.14037 0.15054 0.15606 0.15929 0.16458 0.16677 0.16695 0.16783 0.17380 0.17570 0.18114 0.18871 0.19329 0.19347 0.20282 0.20491 0.20903 0.21292 0.22732 0.24044 0.24739 0.25568 0.26081 0.26281 0.26616 0.27210 0.27356 0.28150 0.28283 0.29044 0.29602 0.29956 0.30452 0.31394 0.31923 0.32343 0.33437 0.33683 0.34652 0.35271 0.35530 0.36171 0.36381 0.36896 0.38047 0.38671 0.39444 0.39834 0.40411 0.41381 0.42147 0.42483 0.43233 0.44925 0.45038 0.45546 0.46066 0.48038 0.49000 0.49718 0.51401 0.52278 0.54025 0.54577 0.56319 0.57254 0.62013 0.62533 0.63418 0.65713 0.68330 0.69247 0.71179 0.72976 0.75833 0.80054 0.82156 0.82980 0.84179 0.85487 0.85692 0.86791 0.87080 0.88486 0.91023 0.92931 0.94596 0.94989 0.96370 0.97304 0.99761 1.01108 1.01487 1.04098 1.04701 1.05833 1.06755 1.07125 1.07574 1.08392 1.08481 1.10547 1.12746 1.13959 1.14922 1.16618 1.19723 1.22515 1.24404 1.26838 1.28830 1.32182 1.35273 1.37311 1.39886 1.47943 1.67997 1.76503 1.79169 22.26950 22.39952 22.48510 22.49807 22.52193 22.56606 22.56931 22.57549 22.62110 22.62841 22.65429 22.66406 22.71420 22.72638 22.77816 41.52581 41.55720 41.56778 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 H H H H H H H H H H H H H H H H H H H H -0.252475 -0.292818 -0.265207 -0.431885 -0.350264 -0.148972 -0.373203 -0.684374 -0.215640 0.353571 0.220295 -0.365229 -0.333367 -0.329608 -0.344928 0.179110 -0.217956 -0.675904 0.207749 0.201320 0.212055 0.197497 0.222838 0.219208 0.213608 0.219795 0.212483 0.210106 0.245673 0.255270 0.250145 0.270715 0.267048 0.227654 0.227704 0.228423 0.228484 0.211079 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 O O O C C C C C C C C C C C C C C C -0.252475 -0.292818 -0.265207 -0.022816 0.059288 0.073866 0.059614 -0.041991 0.030033 0.353571 0.220295 -0.109959 -0.083222 -0.058893 -0.077880 0.179110 0.237403 -0.007919 0.00000 -1.21568342e+00 1.36213690e+00 -9.20302193e-02 3.07036585e+02 -2.82391218e-01 1.59409873e+02 -3.80681853e+00 9.24974111e-01 1.05802424e+02 -13.4529 -4.2363 -1.4615 0.0004 0.0009 0.0015 16.2924 26.6153 34.3944 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9966 26.5005 33.9894 44.6314 62.1526 73.6486 79.7709 86.1541 95.8147 117.3037 152.6754 157.4794 209.2005 236.6663 245.5119 248.7748 289.4248 295.0048 309.7008 318.6646 360.7901 416.7912 423.8823 452.9432 494.8507 506.4011 537.3246 624.8884 637.0269 677.3894 736.6747 754.4718 764.0447 789.7009 799.0557 810.1055 823.2949 849.1887 854.9420 873.9517 892.4903 933.0152 964.8146 971.9670 981.8359 990.8726 999.7651 1022.1475 1023.4908 1052.5545 1061.7502 1095.3306 1111.6529 1112.2007 1118.0734 1136.9721 1149.3773 1173.2088 1197.0274 1223.2193 1225.3273 1249.3407 1249.8695 1263.2110 1275.7966 1296.0654 1299.7873 1307.3700 1337.2110 1360.0630 1361.6962 1381.9842 1391.3806 1400.3524 1428.8600 1458.8518 1464.1980 1467.8571 1473.3725 1474.2354 1478.7695 1485.8033 1487.3486 1495.8437 1569.9965 1614.6530 1619.2501 1689.7203 2947.9742 2958.5503 2974.5652 2976.8881 2994.4421 3007.3846 3014.4822 3016.3016 3038.3662 3064.8606 3066.3820 3073.3394 3075.8822 3090.8988 3105.3537 3115.1607 3152.8393 3155.3534 3172.8570 3177.5626 4.4271 3.2070 2.7668 2.4925 3.1165 3.0362 3.6980 4.2254 2.5256 3.3078 3.5537 4.1110 3.3067 1.4581 2.0480 1.2945 2.9934 2.5853 4.4627 3.7692 4.2152 2.9856 4.5296 4.4453 5.0966 2.9396 2.8269 6.9005 6.9553 4.1271 1.1227 4.5157 3.3241 2.2055 1.1032 3.4461 1.3455 4.2116 1.6142 1.3842 1.8091 5.7745 1.7456 1.5823 1.0921 1.3441 3.1726 1.5984 2.2708 2.4426 4.8106 2.0337 2.6197 2.2929 1.3628 1.4694 1.7848 1.2762 1.2798 2.3846 1.4470 2.6930 1.2494 1.2816 1.1488 1.2300 1.2869 1.2479 1.4620 1.4151 1.5360 4.1424 1.2133 1.2735 4.1999 1.0891 1.0405 1.1445 1.0608 1.0583 1.0437 1.0741 1.0935 2.3639 8.1084 10.1564 6.6569 6.5996 1.0567 1.0614 1.0367 1.0601 1.0358 1.0581 1.0963 1.1046 1.1010 1.1065 1.0928 1.1005 1.0992 1.0985 1.1025 1.0906 1.0882 1.0878 1.0966 1.0969 0.0007 0.0013 0.0019 0.0029 0.0071 0.0097 0.0139 0.0185 0.0137 0.0268 0.0488 0.0601 0.0853 0.0481 0.0727 0.0472 0.1477 0.1326 0.2522 0.2255 0.3233 0.3056 0.4795 0.5373 0.7353 0.4441 0.4809 1.5876 1.6630 1.1158 0.3590 1.5145 1.1433 0.8104 0.4150 1.3325 0.5373 1.7894 0.6951 0.6229 0.8490 2.9617 0.9574 0.8807 0.6203 0.7776 1.8684 0.9839 1.4015 1.5944 3.1952 1.4375 1.9074 1.6711 1.0038 1.1191 1.3892 1.0350 1.0804 2.1022 1.2801 2.4765 1.1499 1.2049 1.1016 1.2174 1.2810 1.2567 1.5402 1.5422 1.6780 4.6613 1.3839 1.4714 5.0521 1.3657 1.3142 1.4529 1.3567 1.3552 1.3447 1.3971 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