Gaussian 09 GINC-KIMIK2078 CBGUSER 000259202 EM64L-G09RevD.01 21-Feb-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 212.15929999999992 0 1 AuxInfo=1/0/N:15,16,17,3,13,14,4,5,11,12,6,7,10,8,9,2,1/E:(1,2)(5,6)(9,10)/CRV:3.3,5.3,6.3,9.3,10.3,14.3,15.3,16.1/rA:39OO1CCCCCC3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s1;s8;s8;s11;s12;s10;s10;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s15;s15;s15;s16;s16;s16;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29781.inp" -scrdir="/scratch/" chk=000259202.chk nprocshared=4 mem=3GB #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 000259202 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 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 1 1 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 1.0078250 1.0078250 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 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 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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 9 10 9 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 11 12 15 16 28 13 29 14 30 17 37 17 38 31 32 33 34 35 36 39 1.3719 1.4806 1.2101 1.5325 1.5339 1.1126 1.1065 1.5371 1.1079 1.1074 1.5339 1.1085 1.1087 1.5045 1.1096 1.1087 1.5049 1.1112 1.1123 1.4037 1.4036 1.5194 1.5191 1.113 1.3972 1.088 1.3973 1.0877 1.3986 1.0886 1.3985 1.0886 1.0955 1.0976 1.0984 1.0954 1.0999 1.0969 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 9 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 11 1 1 2 1 1 1 15 15 16 8 8 13 8 8 14 11 11 17 12 12 17 10 10 10 31 31 32 10 10 10 34 34 35 13 13 14 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 10 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 11 12 12 2 7 7 15 16 28 16 28 28 13 29 29 14 30 30 17 37 37 17 38 38 31 32 33 32 33 33 34 35 36 35 36 36 14 39 39 118.5784 111.3283 110.1857 110.1801 109.597 110.0605 105.3188 111.2858 110.1661 110.3269 109.4934 109.6222 105.797 112.2681 109.9497 110.1032 108.8086 109.7695 105.7247 110.711 109.8845 110.0315 110.502 110.5267 105.0431 111.4464 110.5944 110.0197 108.5635 110.0709 105.9928 120.2438 120.2817 119.4732 121.8797 108.7018 129.4073 102.6326 107.8549 107.1154 114.1864 112.5131 111.7693 120.1488 119.949 119.9022 120.1468 119.9741 119.8791 120.2463 119.8274 119.9264 120.2469 119.8288 119.9244 111.3317 111.2374 111.4086 108.1382 107.8554 106.6657 111.6195 110.8345 111.6567 107.5579 107.725 107.2344 119.7378 120.1279 120.1343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 10 10 9 9 9 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 24 24 25 25 5 5 26 26 27 27 6 6 12 12 6 6 11 11 1 1 1 16 16 16 28 28 28 1 1 1 15 15 15 28 28 28 8 8 29 29 8 8 30 30 11 11 37 37 12 12 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 2 7 15 16 28 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 11 12 11 12 11 12 1 2 1 2 1 2 13 29 13 29 14 30 14 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 17 37 17 37 17 38 17 38 14 39 14 39 13 39 13 39 -1.1429 179.9666 159.2687 -79.8467 40.6099 -179.6301 -57.9888 58.4547 -57.8155 63.8258 -179.7307 57.9703 179.6117 -63.9448 177.2068 -61.5103 54.5856 55.0511 176.334 -67.5701 -60.3247 60.9581 177.0541 179.6959 57.3569 -57.8343 57.6639 -64.6751 -179.8663 -57.981 179.6801 64.4888 -68.9272 51.9367 168.6912 169.1377 -69.9984 46.7561 53.8824 174.7463 -68.4992 -89.5779 90.0064 32.3998 -148.0159 148.2414 -32.1743 -120.5859 60.6334 117.3692 -61.4115 1.7662 -177.0145 179.7847 -0.1844 0.197 -179.7721 -179.7854 0.1799 -0.1979 179.7674 178.9596 -60.3549 58.5171 62.5291 -176.7855 -57.9135 -66.2453 54.4402 173.3122 -172.8538 67.2769 -52.208 -59.491 -179.3603 61.1548 69.6576 -50.2117 -169.6966 -0.072 179.9031 179.8971 -0.1278 0.0738 -179.9043 -179.8915 0.1304 -0.0535 179.9252 179.9715 -0.0499 0.0526 -179.9261 -179.9693 0.052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 8859 LenP2D= 27956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.06D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00129 0.00184 0.00258 0.00288 0.00292 0.00368 0.00466 0.00578 0.01495 0.01972 0.02069 0.02081 0.02102 0.02107 0.02110 0.02114 0.02117 0.02147 0.03129 0.03474 0.03526 0.04055 0.04140 0.04211 0.04535 0.04706 0.04758 0.04879 0.05067 0.05219 0.05381 0.05558 0.05618 0.05707 0.05759 0.07912 0.08211 0.08317 0.08359 0.08550 0.09328 0.11844 0.11923 0.12172 0.12637 0.12829 0.15319 0.15848 0.15900 0.15980 0.15996 0.15998 0.15999 0.16000 0.16019 0.16157 0.16271 0.18134 0.18348 0.19296 0.20742 0.21927 0.21998 0.22009 0.22178 0.22811 0.23207 0.23570 0.24891 0.26172 0.27461 0.28804 0.28982 0.29472 0.30251 0.30720 0.31106 0.31961 0.32103 0.32354 0.32398 0.32414 0.32641 0.32707 0.32744 0.32791 0.32814 0.32891 0.33028 0.33602 0.33812 0.33890 0.33969 0.34137 0.34198 0.34628 0.34962 0.34977 0.35014 0.35069 0.35143 0.37189 0.41625 0.41645 0.45184 0.45725 0.45846 0.47647 0.47999 0.88741 RFO step: Lambda=-3.43115377D-09. 1 2 3 0.00225099 0.00000186 0.00000000 0.00000082 0.00000002 0.00000002 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 A66 A67 A68 A69 A70 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 D88 D89 D90 D91 D92 D93 D94 D95 2.64522 2.85207 2.37087 2.91855 2.91909 2.09497 2.09721 2.93787 2.09561 2.09588 2.94281 2.09406 2.09260 2.87534 2.09348 2.09382 2.86933 2.08618 2.08680 2.68184 2.68234 2.89184 2.90152 2.09027 2.67118 2.07415 2.67049 2.07419 2.67255 2.07154 2.67288 2.07156 2.08850 2.08504 2.08681 2.08917 2.08463 2.08748 2.07092 2.04442 1.96430 1.91028 1.91064 1.91895 1.90686 1.84925 1.96709 1.91700 1.91656 1.90267 1.90223 1.85481 1.98524 1.90631 1.92140 1.88167 1.90180 1.86312 1.96453 1.89515 1.89310 1.92230 1.92233 1.86332 1.95243 1.91684 1.90655 1.88252 1.90158 1.90323 2.11043 2.10819 2.06399 2.15110 1.92819 2.20361 1.83884 1.89667 1.86631 1.99076 1.94579 1.91906 2.11197 2.08173 2.08947 2.11195 2.08186 2.08936 2.09660 2.09271 2.09386 2.09673 2.09281 2.09363 1.91837 1.93484 1.93212 1.89320 1.89222 1.89204 1.91994 1.93262 1.92896 1.88630 1.89067 1.90431 2.08512 2.09915 2.09890 -0.02780 3.08949 2.67658 -1.46640 0.60439 3.12821 -1.02982 1.00391 -1.01568 1.10948 -3.13998 1.00410 3.12926 -1.12019 -3.10546 -1.00259 1.03776 1.04332 -3.13700 -1.09665 -0.97921 1.12366 -3.11917 -3.13756 1.01265 -1.00600 1.01237 -1.12060 -3.13925 -1.00517 -3.13814 1.12639 -1.11743 0.97234 3.05896 3.04909 -1.14432 0.94229 1.03328 3.12305 -1.07352 -1.58634 1.51845 0.53123 -2.64717 2.58189 -0.59651 -1.39704 1.71935 2.77634 -0.39046 0.71265 -2.45415 3.10318 -0.04462 -0.00252 3.13287 -3.10335 0.04507 0.00239 -3.13237 -3.12523 -1.03238 1.06805 1.07939 -3.11094 -1.01052 -1.10696 0.98589 3.08631 -3.11910 1.08019 -1.03210 -1.07362 3.12568 1.01338 1.12682 -0.95707 -3.06936 0.00055 3.13709 -3.13480 0.00174 -0.00031 -3.13653 3.13442 -0.00180 0.00158 3.13802 -3.13495 0.00149 -0.00170 -3.13815 3.13451 -0.00193 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00006 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00008 -0.00004 -0.00002 0.00002 0.00005 0.00007 0.00000 0.00000 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0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00007 -0.00005 -0.00007 -0.00003 -0.00002 0.00005 -0.00002 0.00000 -0.00001 0.00000 -0.00009 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00006 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00000 0.00014 0.00016 -0.00006 -0.00006 0.00002 -0.00001 -0.00006 -0.00009 0.00011 -0.00008 0.00006 0.00002 -0.00001 -0.00015 0.00001 0.00000 0.00001 0.00009 0.00004 0.00014 0.00007 -0.00011 -0.00005 0.00002 -0.00009 0.00011 0.00003 -0.00001 -0.00010 0.00002 -0.00005 0.00008 -0.00007 0.00000 0.00012 -0.00016 0.00003 -0.00002 -0.00010 0.00007 -0.00003 0.00001 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00006 0.00007 -0.00002 -0.00007 0.00002 -0.00005 0.00010 -0.00004 -0.00004 -0.00010 0.00005 0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00009 -0.00042 -0.00052 -0.00046 -0.00002 0.00007 0.00007 0.00006 0.00015 0.00015 -0.00008 0.00002 0.00001 0.00066 0.00059 0.00064 0.00062 0.00054 0.00060 0.00069 0.00061 0.00067 0.00011 0.00004 0.00016 -0.00001 -0.00008 0.00004 -0.00004 -0.00011 0.00001 0.00103 0.00099 0.00094 0.00110 0.00106 0.00101 0.00100 0.00096 0.00092 -0.00321 -0.00299 -0.00307 -0.00285 -0.00319 -0.00297 0.00239 0.00227 0.00234 0.00222 0.00245 0.00233 0.00024 0.00028 0.00003 0.00007 -0.00026 -0.00017 -0.00005 0.00005 -0.00005 -0.00006 -0.00010 0.00009 0.00008 0.00004 0.00003 0.00002 -0.00002 -0.00112 -0.00104 -0.00102 -0.00122 -0.00114 -0.00113 -0.00119 -0.00110 -0.00109 0.00002 0.00000 -0.00002 -0.00004 0.00002 0.00003 -0.00007 -0.00007 -0.00005 -0.00005 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00008 -0.00005 -0.00006 -0.00003 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00006 0.00005 -0.00002 0.00002 0.00003 -0.00005 0.00000 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00000 0.00016 0.00016 -0.00005 -0.00008 0.00008 -0.00004 -0.00009 -0.00010 0.00013 -0.00009 0.00006 0.00001 -0.00001 -0.00015 0.00000 0.00003 -0.00001 0.00011 0.00003 0.00013 0.00008 -0.00012 -0.00004 0.00003 -0.00008 0.00004 0.00000 -0.00003 -0.00009 0.00006 0.00002 0.00008 -0.00007 0.00000 0.00014 -0.00018 0.00003 -0.00003 -0.00011 0.00008 -0.00003 0.00000 0.00009 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00006 0.00007 -0.00001 -0.00008 0.00003 -0.00007 0.00009 -0.00002 -0.00006 -0.00009 0.00005 0.00004 0.00000 0.00001 -0.00001 -0.00010 -0.00029 -0.00068 -0.00079 -0.00070 -0.00017 -0.00006 -0.00005 0.00000 0.00011 0.00012 -0.00017 -0.00007 -0.00006 0.00033 0.00022 0.00027 0.00023 0.00012 0.00017 0.00032 0.00020 0.00025 0.00011 0.00002 0.00014 -0.00003 -0.00012 0.00000 -0.00006 -0.00015 -0.00003 0.00085 0.00076 0.00077 0.00095 0.00086 0.00087 0.00087 0.00078 0.00079 -0.00304 -0.00281 -0.00287 -0.00265 -0.00299 -0.00276 0.00240 0.00221 0.00244 0.00225 0.00242 0.00223 0.00025 0.00027 0.00003 0.00005 -0.00027 -0.00017 -0.00004 0.00005 -0.00018 -0.00019 -0.00024 -0.00001 -0.00002 -0.00007 -0.00010 -0.00012 -0.00016 -0.00114 -0.00107 -0.00107 -0.00127 -0.00120 -0.00119 -0.00122 -0.00115 -0.00115 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00003 -0.00008 -0.00007 -0.00004 -0.00005 -0.00002 -0.00002 0.00002 0.00003 0.00002 0.00002 2.64514 2.85202 2.37081 2.91851 2.91909 2.09501 2.09719 2.93788 2.09560 2.09588 2.94275 2.09406 2.09258 2.87534 2.09347 2.09383 2.86931 2.08612 2.08685 2.68182 2.68236 2.89187 2.90147 2.09027 2.67122 2.07415 2.67048 2.07419 2.67253 2.07154 2.67290 2.07156 2.08851 2.08506 2.08677 2.08916 2.08466 2.08749 2.07092 2.04458 1.96446 1.91023 1.91056 1.91903 1.90682 1.84917 1.96699 1.91713 1.91647 1.90273 1.90225 1.85480 1.98509 1.90631 1.92143 1.88166 1.90191 1.86315 1.96467 1.89523 1.89298 1.92225 1.92235 1.86323 1.95247 1.91684 1.90651 1.88243 1.90165 1.90326 2.11051 2.10812 2.06400 2.15124 1.92801 2.20364 1.83882 1.89656 1.86639 1.99073 1.94578 1.91915 2.11197 2.08172 2.08947 2.11194 2.08187 2.08936 2.09659 2.09271 2.09387 2.09674 2.09281 2.09362 1.91843 1.93490 1.93211 1.89311 1.89224 1.89197 1.92003 1.93260 1.92890 1.88621 1.89071 1.90435 2.08512 2.09916 2.09889 -0.02790 3.08920 2.67591 -1.46719 0.60369 3.12804 -1.02988 1.00386 -1.01568 1.10958 -3.13986 1.00393 3.12919 -1.12025 -3.10512 -1.00237 1.03803 1.04355 -3.13688 -1.09648 -0.97889 1.12386 -3.11892 -3.13745 1.01267 -1.00585 1.01234 -1.12072 -3.13925 -1.00524 -3.13829 1.12637 -1.11658 0.97310 3.05972 3.05004 -1.14346 0.94316 1.03415 3.12383 -1.07273 -1.58937 1.51564 0.52835 -2.64981 2.57890 -0.59927 -1.39464 1.72156 2.77878 -0.38822 0.71507 -2.45192 3.10343 -0.04435 -0.00249 3.13292 -3.10362 0.04490 0.00235 -3.13232 -3.12540 -1.03257 1.06780 1.07939 -3.11096 -1.01059 -1.10706 0.98577 3.08614 -3.12024 1.07912 -1.03317 -1.07488 3.12448 1.01219 1.12560 -0.95822 -3.07051 0.00057 3.13709 -3.13481 0.00170 -0.00029 -3.13650 3.13435 -0.00186 0.00154 3.13798 -3.13497 0.00147 -0.00168 -3.13812 3.13453 -0.00191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.007789 0.002252 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.578102e-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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 9 10 9 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 11 12 15 16 28 13 29 14 30 17 37 17 38 31 32 33 34 35 36 39 1.3998 1.5092 1.2546 1.5444 1.5447 1.1086 1.1098 1.5547 1.1089 1.1091 1.5573 1.1081 1.1074 1.5216 1.1078 1.108 1.5184 1.104 1.1043 1.4192 1.4194 1.5303 1.5354 1.1061 1.4135 1.0976 1.4132 1.0976 1.4143 1.0962 1.4144 1.0962 1.1052 1.1034 1.1043 1.1055 1.1031 1.1046 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 9 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 11 1 1 2 1 1 1 15 15 16 8 8 13 8 8 14 11 11 17 12 12 17 10 10 10 31 31 32 10 10 10 34 34 35 13 13 14 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 10 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 11 12 12 2 7 7 15 16 28 16 28 28 13 29 29 14 30 30 17 37 37 17 38 38 31 32 33 32 33 33 34 35 36 35 36 36 14 39 39 117.1367 112.5461 109.451 109.4715 109.9476 109.2551 105.9544 112.7059 109.8362 109.8111 109.0147 108.99 106.2726 113.7459 109.2235 110.0882 107.8119 108.9649 106.7491 112.5594 108.5844 108.4665 110.1394 110.1413 106.7602 111.8663 109.8268 109.237 107.8603 108.9527 109.0472 120.9187 120.7907 118.2582 123.249 110.477 126.2576 105.358 108.6711 106.9319 114.0622 111.4853 109.9542 121.0069 119.2743 119.7179 121.0057 119.2816 119.7115 120.1262 119.9035 119.9696 120.1339 119.9091 119.9562 109.9144 110.8579 110.7026 108.4721 108.416 108.4059 110.0046 110.7312 110.5211 108.0772 108.3274 109.1091 119.4689 120.2723 120.2581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 10 10 9 9 9 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 24 24 25 25 5 5 26 26 27 27 6 6 12 12 6 6 11 11 1 1 1 16 16 16 28 28 28 1 1 1 15 15 15 28 28 28 8 8 29 29 8 8 30 30 11 11 37 37 12 12 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 9 9 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 2 7 15 16 28 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 11 12 11 12 11 12 1 2 1 2 1 2 13 29 13 29 14 30 14 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 17 37 17 37 17 38 17 38 14 39 14 39 13 39 13 -1.5926 177.0149 153.357 -84.0187 34.629 179.2331 -59.0041 57.5199 -58.1944 63.5684 -179.9076 57.5308 179.2935 -64.1824 -177.9297 -57.4443 59.4593 59.7776 -179.737 -62.8334 -56.1045 64.3809 -178.7155 -179.7692 58.0207 -57.6393 58.0043 -64.2058 -179.8658 -57.5923 -179.8024 64.5376 -64.024 55.7112 175.2653 174.7 -65.5649 53.9892 59.2023 178.9375 -61.5084 -90.8905 87.0008 30.4372 -151.6715 147.9312 -34.1775 -80.0442 98.5115 159.0725 -22.3718 40.8317 -140.6126 177.7993 -2.5565 -0.1442 179.5 -177.8091 2.5824 0.1371 -179.4714 -179.0624 -59.1507 61.1945 61.8447 -178.2437 -57.8984 -63.4244 56.4872 176.8325 -178.7111 61.8905 -59.135 -61.5137 179.088 58.0625 64.5623 -54.836 -175.8616 0.0318 179.7421 -179.6108 0.0995 -0.0177 -179.7098 179.5892 -0.1029 0.0906 179.7955 -179.6195 0.0854 -0.0976 -179.8025 179.5943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 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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 39 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 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 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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|39 H 1S|2S 1.13238 0.85927 0.95120 0.88702 1.09631 1.13089 1.20766 0.26549 0.33219 0.39959 1.13243 0.85924 0.97148 0.83096 1.18629 1.16197 1.07063 0.40393 0.38733 0.22009 1.17426 0.81422 0.72201 0.62128 0.86658 0.91533 0.88794 0.05308 0.19226 0.12588 1.17430 0.81419 0.72606 0.61165 0.86725 0.91521 0.87580 0.06573 0.21586 0.12135 1.17429 0.81422 0.72401 0.62460 0.84759 0.91965 0.89343 0.03942 0.21496 0.15408 1.17424 0.81415 0.72105 0.69024 0.87387 0.92415 0.88799 0.08328 0.25698 0.15393 1.17421 0.81417 0.72328 0.66534 0.89726 0.89373 0.90489 0.10903 0.15989 0.18035 1.17439 0.81391 0.75897 0.37510 0.90315 0.91351 0.77359 -0.14084 -0.22303 0.13669 1.17458 0.81391 0.80994 0.22006 0.78880 0.81749 0.86651 0.08348 0.08903 0.07902 1.17447 0.81411 0.75233 0.52107 0.83936 0.79541 0.90445 0.01931 0.03459 0.10848 1.17436 0.81402 0.75214 0.53433 0.91884 0.91982 0.79247 0.13829 0.13273 0.24898 1.17436 0.81402 0.75213 0.53332 0.91221 0.92858 0.79050 0.07240 0.21750 0.23136 1.17439 0.81412 0.75581 0.50693 0.91146 0.93207 0.77709 0.00502 0.14549 0.21111 1.17439 0.81412 0.75577 0.50703 0.91878 0.92225 0.77966 0.07758 0.04966 0.23451 1.17421 0.81429 0.72783 0.68226 0.88139 0.93306 0.91597 0.14553 0.22737 0.19952 1.17420 0.81433 0.72770 0.67647 0.92055 0.87981 0.93472 0.21130 0.14014 0.22914 1.17438 0.81415 0.75429 0.51931 0.92691 0.91051 0.78645 0.14736 -0.00186 0.21916 0.50824 0.24107 0.51522 0.29539 0.51441 0.27247 0.51491 0.27630 0.51434 0.26866 0.51324 0.27993 0.51252 0.27318 0.51334 0.27870 0.50614 0.27543 0.50712 0.24760 0.51083 0.25959 0.52043 0.23970 0.52074 0.24086 0.51227 0.27878 0.51196 0.25506 0.51061 0.26257 0.51186 0.27012 0.51042 0.23439 0.51068 0.26486 0.52022 0.25429 0.52028 0.25446 0.52019 0.24989 1.5146 0.2587 -1.4095 2.0851 -94.5706 -94.1006 -108.9116 3.7982 0.7073 2.6174 4.6237 5.0936 -9.7173 3.7982 0.7073 2.6174 55.1136 -11.6725 -18.2878 5.6809 29.6096 -19.1353 12.8246 -3.5424 -2.2268 -6.1970 -9687.7045 -1030.6635 -428.7674 -444.0274 476.1641 -551.3018 -33.6026 241.6189 -45.5782 -1745.1060 -1944.3760 -247.1576 48.6799 86.3715 -195.3458 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 0 212.15929999999992 AuxInfo=1/0/N:15,16,17,3,13,14,4,5,11,12,6,7,10,8,9,2,1/E:(1,2)(5,6)(9,10)/CRV:3.3,5.3,6.3,9.3,10.3,14.3,15.3,16.1/rA:39OO1CCCCCC3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s1;s8;s8;s11;s12;s10;s10;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s15;s15;s15;s16;s16;s16;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336498 0.000000 3.964073 3.476149 0.000000 5.158791 4.938705 1.544428 0.000000 3.138643 3.407741 1.544718 2.569222 0.000000 6.268004 5.622553 2.579887 1.554652 3.959049 0.000000 2.398328 2.476452 2.597800 3.971118 1.557267 5.177171 0.000000 7.517789 7.087674 3.935203 2.558731 5.127880 1.521564 6.492966 0.000000 1.399789 1.254612 3.126262 4.550842 2.547915 5.545240 1.518384 6.929003 0.000000 1.509249 2.791764 5.013715 6.135443 4.478084 7.042136 3.808430 8.271819 2.482830 0.000000 7.913882 7.695928 4.786393 3.421162 5.888781 2.558953 7.276806 1.419168 7.527806 8.487562 0.000000 8.534980 8.074867 4.756598 3.384762 5.836197 2.557561 7.213908 1.419432 7.868177 9.424671 2.436443 0.000000 9.193859 9.089471 6.098263 4.649749 7.105447 3.861643 8.553035 2.465538 8.870625 9.770293 1.413528 2.819625 0.000000 9.734815 9.413035 6.074561 4.622710 7.061570 3.860415 8.499177 2.465437 9.161746 10.596464 2.819553 1.413164 2.443125 0.000000 2.417235 4.183138 6.253096 7.291100 5.463633 8.326348 4.767586 9.470333 3.678755 1.530295 9.610526 10.600868 10.820292 11.710873 0.000000 2.473671 3.321118 4.843830 5.698114 4.670504 6.401646 4.462634 7.508513 3.202450 1.535416 7.517131 8.777528 8.763605 9.868643 2.572029 0.000000 10.035392 9.870591 6.652937 5.148930 7.626423 4.375462 9.104719 2.854430 9.614331 10.756723 2.450485 2.450416 1.414252 1.414426 11.815262 9.867019 0.000000 3.592836 2.881032 1.108609 2.180499 2.187152 2.808550 2.850434 4.225602 2.794580 4.365180 4.862753 5.269427 6.247184 6.569266 5.725503 4.012770 6.990556 0.000000 4.564436 3.586621 1.109798 2.181649 2.179102 2.804097 2.811436 4.220557 3.462702 5.630486 5.282727 4.837714 6.579090 6.226113 6.925201 5.600212 6.985230 1.771167 0.000000 5.017770 5.220780 2.185720 1.108949 2.811756 2.184062 4.278157 2.785845 4.707875 5.894689 3.198121 3.771212 4.362237 4.799196 6.928488 5.310247 5.048468 2.540423 3.100469 0.000000 5.751626 5.642169 2.185502 1.109091 2.799734 2.183845 4.248484 2.782292 5.131653 6.884161 3.810484 3.141858 4.828577 4.318799 7.947157 6.593521 5.042940 3.099159 2.545173 1.774577 0.000000 4.042306 4.364234 2.177452 2.789603 1.108127 4.236817 2.169966 5.234564 3.481312 5.461129 6.115724 5.690190 7.216651 6.858537 6.316371 5.729243 7.547905 3.097663 2.534299 3.127956 2.561551 0.000000 2.858709 3.778361 2.188017 2.818689 1.107354 4.269709 2.184529 5.274056 2.781156 4.109751 5.792702 6.097827 6.953050 7.209716 4.934571 4.168501 7.591805 2.546162 3.099487 2.606822 3.143476 1.778040 0.000000 6.027035 5.264426 2.795922 2.177613 4.238498 1.107823 5.296114 2.168679 5.352829 6.583894 2.703506 3.422884 4.098174 4.605598 7.925227 5.786902 4.879572 2.567723 3.116260 2.528281 3.090553 4.764097 4.450657 0.000000 6.647147 5.677615 2.791112 2.176202 4.226539 1.108003 5.267069 2.168839 5.724566 7.480109 3.411723 2.717632 4.597602 4.107208 8.827317 6.981705 4.879627 3.117788 2.557102 3.089718 2.528585 4.408869 4.782423 1.778445 0.000000 3.302196 2.629858 2.818655 4.250964 2.193173 5.280045 1.103958 6.657125 2.133637 4.589982 7.598237 7.256975 8.888221 8.597216 5.623093 5.267448 9.337681 3.157324 2.578870 4.801111 4.439181 2.537926 3.098611 5.457371 5.135527 0.000000 2.517795 3.256828 3.534430 4.749851 2.185797 6.083007 1.104286 7.306258 2.148045 3.997928 8.058516 7.961340 9.273363 9.188572 4.622373 4.880688 9.789840 3.865673 3.794904 4.936794 4.876052 2.452468 2.518918 6.268710 6.216244 1.798294 0.000000 2.115118 2.428683 5.335064 6.597150 4.940069 7.378291 4.038173 8.705687 2.569510 1.106124 9.005465 9.847301 10.340380 11.082950 2.192089 2.177202 11.310460 4.621691 5.767065 6.510719 7.368767 5.932880 4.792942 6.868638 7.683463 4.594107 4.319909 0.000000 7.383699 7.222756 4.671588 3.505691 5.757704 2.760164 7.060034 2.177642 7.102324 7.795115 1.097594 3.432153 2.177384 3.917123 8.907356 6.705386 3.442707 4.517095 5.295234 3.097239 4.155399 6.168005 5.547144 2.492267 3.731685 7.472091 7.859375 8.321180 0.000000 8.527739 7.925648 4.617238 3.442403 5.661791 2.757900 6.944320 2.177976 7.731815 9.522058 3.432179 1.097616 3.917215 2.177007 10.723940 9.030571 3.442632 5.267420 4.474097 4.087806 2.998064 5.394277 6.102263 3.749964 2.519197 6.841326 7.681190 9.875097 4.340356 0.000000 3.397300 4.854565 7.110997 8.118649 6.450768 9.045695 5.771809 10.171783 4.562354 2.171492 10.214742 11.366882 11.413376 12.457639 1.105185 2.843486 12.483210 6.472325 7.782372 7.720419 8.846919 7.349745 5.910802 8.540782 9.569192 6.582053 5.693055 2.554781 9.431481 11.543502 0.000000 2.652911 4.350949 6.615684 7.763068 5.670183 8.876757 4.741187 10.077117 3.791632 2.182097 10.336086 11.129784 11.564181 12.280422 1.103354 3.523725 12.484159 6.201599 7.179836 7.497392 8.322492 6.419496 5.261442 8.559831 9.288059 5.508381 4.408151 2.524177 9.702774 11.157946 1.792079 0.000000 2.668451 4.776527 6.249119 7.110748 5.360328 8.234252 4.914030 9.254631 4.058707 2.180840 9.315145 10.364422 10.444458 11.392463 1.104290 2.824736 11.433029 5.819586 7.042030 6.612973 7.708187 6.135056 4.646337 7.900416 8.835818 5.892048 4.676319 3.107894 8.627933 10.546640 1.792205 1.790606 0.000000 3.440650 4.109520 5.861140 6.666609 5.768961 7.239994 5.514899 8.300415 4.175751 2.177409 8.192586 9.619703 9.404347 10.673641 2.843630 1.105539 10.581588 4.959781 6.585628 6.248505 7.605559 6.832824 5.262921 6.521399 7.830250 6.271962 5.913975 2.545875 7.298018 9.927115 2.668715 3.852156 3.195967 0.000000 2.742695 2.821466 4.168414 5.035968 4.316514 5.561256 4.214358 6.731968 2.973092 2.184846 6.804885 8.015423 8.108845 9.150865 3.521585 1.103136 9.196822 3.206462 4.850367 4.776879 6.007741 5.417650 3.997019 4.871062 6.081262 4.880687 4.862289 2.493091 6.007622 8.249422 3.846242 4.351437 3.829710 1.787731 0.000000 2.717517 4.022849 4.799450 5.420404 4.525637 6.228966 4.608055 7.181418 3.619232 2.183321 7.078476 8.441947 8.240046 9.440029 2.824629 1.104648 9.354534 4.098329 5.708666 4.843696 6.265488 5.510433 3.798716 5.694489 6.943643 5.542130 4.933252 3.096388 6.268271 8.774526 3.199116 3.826810 2.627882 1.791783 1.798611 0.000000 9.659484 9.674855 6.863519 5.462981 7.819287 4.735916 9.252880 3.454907 9.457484 10.112209 2.178244 3.915815 1.096212 3.438065 11.096419 8.995753 2.179606 6.902686 7.434083 5.017541 5.729717 8.001409 7.546978 4.797558 5.544511 9.668871 9.952308 10.723667 2.504147 5.013398 11.614150 11.907496 10.675879 9.542203 8.399583 8.415600 0.000000 10.560714 10.210724 6.826341 5.422314 7.748629 4.734326 9.164540 3.454906 9.939286 11.497711 3.915750 2.177983 3.437953 1.096220 12.602981 10.842364 2.179626 7.415829 6.872332 5.683368 4.953562 7.420362 7.964269 5.556516 4.811371 9.189219 9.811805 11.970977 5.013312 2.503785 13.388128 13.121725 12.280469 11.678857 10.126813 10.419695 4.346161 0.000000 11.046585 10.949222 7.723213 6.206022 8.645497 5.471316 10.143184 3.950312 10.669405 11.756280 3.444785 3.444553 2.182584 2.182590 12.771890 10.836815 1.095886 8.069082 8.063646 6.052665 6.046830 8.524911 8.569464 5.955876 5.955834 10.392173 10.793376 12.340525 4.348764 4.348443 13.427274 13.456015 12.344160 11.526080 10.197770 10.278751 2.514304 2.514027 0.000000 0.9953741 0.1350395 0.1258230 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= 202 202 202 202 202 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 8992 LenP2D= 28336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.14D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 206 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.857215499497 -733.932187015539 -0.074971516042 -734.153471370616 -0.221284355076 -733.084283937203 1.069187433413 -734.145396683958 -1.061112746755 -734.270140304977 -0.124743621019 -734.270998253138 -0.000857948161 -734.271310193337 -0.000311940199 -734.271334221036 -0.000024027699 -734.271385727031 -0.000051505995 -734.271384982166 0.000000744865 -734.271386111907 -0.000001129741 -734.271386118375 -0.000000006467 -734.271386161662 -0.000000043287 -734.271386163722 -0.000000002060 -734.271386163752 -0.000000000029 -734.271386163758 -0.000000000007 -734.271386164 17 7.312075166747e+02 -3.951024885511e+03 1.364888618287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.95908656e-01 1.01771246e-01 -5.54548611e-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 39 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 1 1 0.009935949 -0.000680322 -0.017952853 -0.025463771 0.012203408 0.064434782 0.000271279 0.005902040 0.001795008 0.003078645 -0.001624413 0.001428809 -0.003981779 -0.003013055 -0.001524008 0.000533645 -0.001351899 0.006086428 0.004689034 -0.011517925 -0.010589605 0.007483474 -0.004415650 0.008336010 0.019226226 -0.017756177 -0.049392911 0.004601014 -0.002100712 0.000868392 0.001904574 0.002889091 0.000472459 0.000295195 -0.002847282 -0.001340940 -0.003010411 0.010641132 0.000778540 -0.006921628 -0.007320078 -0.004758248 0.007684115 0.000719914 -0.000052468 -0.007434444 0.006289368 0.005223993 -0.009136166 0.002713131 -0.002061191 -0.002129349 -0.001290480 -0.003571916 -0.000485918 -0.002763701 -0.001147146 0.000365145 0.000823968 0.000697385 -0.000763261 -0.001255629 -0.000348455 -0.000137871 -0.000659519 0.000686539 0.000204181 0.000467898 0.000652440 0.000767866 0.001441100 -0.002552972 0.000346593 -0.000657567 -0.002830364 -0.003321551 0.002079801 0.000761152 -0.000756914 0.003185138 0.006629548 0.000617976 0.004245666 -0.003005302 0.004262776 0.003341388 0.002855059 0.002385614 -0.005862366 0.000045849 0.003457141 0.004395211 0.003413768 0.001246773 -0.003999668 0.002044569 -0.003075536 0.002174011 -0.003180683 0.004461357 0.003930960 0.002982348 -0.001661060 -0.000617313 0.002311133 0.001723717 -0.000776955 -0.006002943 -0.001893748 0.004934568 0.000772663 -0.003732986 -0.003436947 -0.001833940 -0.005635896 0.001569865 -0.001130930 0.064434782 0.009290738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -734.280850634646 -734.281947627893 -0.001096993247 -734.281949193652 -0.000001565759 -734.281947698757 0.000001494894 -734.281952892922 -0.000005194165 -734.281924234479 0.000028658443 -734.281924477619 -0.000000243140 -734.281924403991 0.000000073628 -734.281924553567 -0.000000149576 -734.281924564014 -0.000000010447 -734.281924564769 -0.000000000755 -734.281924564812 -0.000000000043 -734.281924564803 0.000000000009 -734.281924565 13 7.304195961896e+02 -3.941364341207e+03 1.360466086859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 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 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 -18.796146 -18.753389 -10.021149 -9.960741 -9.909436 -9.908581 -9.902023 -9.901991 -9.901654 -9.900717 -9.899180 -9.899120 -9.894905 -9.892243 -9.891921 -9.891060 -9.890150 -0.996864 -0.920745 -0.772641 -0.738150 -0.721560 -0.703221 -0.668335 -0.667757 -0.628504 -0.621304 -0.572761 -0.545759 -0.540431 -0.522852 -0.512799 -0.491175 -0.453510 -0.443454 -0.422007 -0.411699 -0.408374 -0.403316 -0.402480 -0.389259 -0.381054 -0.371150 -0.367687 -0.364406 -0.351796 -0.349784 -0.345646 -0.343941 -0.325365 -0.318165 -0.315978 -0.312579 -0.303494 -0.301242 -0.291837 -0.288885 -0.284223 -0.279001 -0.276345 -0.249168 -0.220722 -0.218367 -0.211811 -0.041858 -0.033087 -0.031013 0.057749 0.077342 0.086061 0.095051 0.095936 0.102525 0.108364 0.112484 0.116162 0.126655 0.132880 0.133995 0.140633 0.141772 0.147830 0.149320 0.154610 0.157755 0.159253 0.168223 0.172645 0.178812 0.180863 0.183544 0.187957 0.190989 0.192942 0.197712 0.206420 0.210373 0.218427 0.229134 0.231047 0.243370 0.247491 0.257774 0.267644 0.268409 0.275813 0.283335 0.284558 0.294716 0.301624 0.303334 0.308346 0.315188 0.325591 0.328519 0.333409 0.350164 0.352655 0.355972 0.358026 0.367040 0.369401 0.375874 0.383906 0.391188 0.396642 0.405962 0.408830 0.411931 0.414876 0.424950 0.433678 0.443496 0.454929 0.468083 0.476326 0.479426 0.490585 0.499702 0.508761 0.514839 0.525947 0.539256 0.576945 0.587908 0.616231 0.625480 0.645508 0.657522 0.662437 0.669038 0.703553 0.749796 0.756138 0.773771 0.801721 0.820206 0.840629 0.856446 0.866255 0.897278 0.917154 0.918698 0.922699 0.927245 0.952427 0.964755 0.972517 1.000415 1.012210 1.018902 1.028359 1.050086 1.053153 1.059236 1.077313 1.092353 1.100125 1.114108 1.117350 1.129272 1.142827 1.145634 1.165911 1.196593 1.220927 1.234256 1.252362 1.256431 1.266061 1.323234 1.334497 1.393213 1.460259 1.514819 1.695646 1.738331 22.328928 22.415017 22.479252 22.522394 22.558056 22.558551 22.609994 22.622983 22.627906 22.644699 22.663447 22.679403 22.683899 22.685616 22.782027 41.522913 41.548341 29.115774 29.117054 15.957149 15.960874 15.955700 15.955901 15.956283 15.955682 15.958305 15.956362 15.954781 15.955287 15.956893 15.956213 15.958122 15.956341 15.957866 2.478233 2.803453 1.471463 1.400867 1.464396 1.469504 1.601823 1.538600 1.365777 1.547660 1.595784 1.553162 1.429016 1.329226 1.320468 1.501745 1.012193 1.195947 1.144333 1.346093 1.395322 1.145615 1.446538 1.478931 1.163681 1.326048 1.189923 1.243846 1.297723 1.149968 1.218811 1.316939 1.220680 1.327461 1.255956 1.260038 1.276133 1.329889 1.289075 1.234656 1.855354 1.121197 1.455373 2.308705 1.131266 2.400679 1.215660 2.268723 1.366459 1.437758 2.110609 1.195639 1.074768 1.128243 1.330898 1.262539 1.134924 1.187081 1.098732 1.080949 1.107343 1.204383 1.114244 1.158902 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 39 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 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 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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|39 H 1S|2S 1.13243 0.85925 0.95181 0.90537 1.18121 1.04100 1.18495 0.39685 0.23027 0.39258 1.13253 0.85916 0.97496 0.85698 1.08635 1.24064 1.05016 0.40069 0.43366 0.21766 1.17429 0.81424 0.72336 0.62174 0.86349 0.91616 0.87893 0.06011 0.18962 0.11290 1.17433 0.81420 0.72561 0.61879 0.85874 0.91680 0.87104 0.06612 0.21141 0.12084 1.17431 0.81422 0.72456 0.63190 0.83885 0.92285 0.88672 0.05870 0.20509 0.14260 1.17426 0.81416 0.72081 0.69570 0.86537 0.92663 0.88180 0.08762 0.25249 0.14881 1.17425 0.81416 0.72476 0.67220 0.87610 0.89417 0.91405 0.10641 0.16522 0.16232 1.17443 0.81396 0.75767 0.39717 0.89310 0.91191 0.76439 -0.13410 -0.24096 0.15717 1.17469 0.81389 0.80987 0.25705 0.75491 0.80283 0.86211 0.13980 0.07043 0.05600 1.17451 0.81410 0.75093 0.53102 0.85720 0.78423 0.88081 0.05754 0.03140 0.07737 1.17440 0.81405 0.75177 0.55163 0.90974 0.91812 0.78210 0.14460 0.12003 0.25109 1.17440 0.81405 0.75167 0.55082 0.90220 0.92929 0.77901 0.06452 0.20980 0.23628 1.17442 0.81415 0.75557 0.51898 0.89935 0.93387 0.76862 0.00664 0.13709 0.21966 1.17442 0.81415 0.75551 0.51987 0.90959 0.92211 0.77031 0.08756 0.03955 0.23671 1.17423 0.81432 0.72668 0.68978 0.90184 0.91659 0.89887 0.18626 0.20436 0.17291 1.17424 0.81434 0.72753 0.68145 0.89552 0.89732 0.92395 0.17757 0.17610 0.21542 1.17442 0.81418 0.75433 0.53328 0.91781 0.90917 0.77633 0.14214 -0.01064 0.23373 0.51365 0.27237 0.51296 0.29450 0.51355 0.27729 0.51368 0.28083 0.51380 0.27444 0.51233 0.26630 0.51303 0.27936 0.51285 0.28103 0.50881 0.26802 0.50908 0.25982 0.51270 0.25333 0.51646 0.25279 0.51646 0.25299 0.50798 0.28447 0.50936 0.25844 0.50859 0.26885 0.50788 0.27928 0.50920 0.24279 0.50833 0.27322 0.51643 0.26154 0.51643 0.26147 0.51612 0.25770 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 39 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 H H -0.275728 -0.252786 -0.354842 -0.377873 -0.399811 -0.567649 -0.503639 0.505263 0.258415 0.040899 -0.417527 -0.412035 -0.228366 -0.229767 -0.685852 -0.683435 -0.244747 0.213976 0.192537 0.209165 0.205489 0.211760 0.221364 0.207610 0.206124 0.223168 0.231106 0.233970 0.230742 0.230553 0.207546 0.232194 0.222564 0.212849 0.248003 0.218450 0.222031 0.222099 0.226179 0.00000 1.65885321e-01 4.05018306e-01 -6.44416011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4216 1.0295 -1.6379 1.9800 -99.1783 -93.7796 -110.6070 7.6472 -2.4909 5.0070 2.0100 7.4087 -9.4187 7.6472 -2.4909 5.0070 1.2235 -1.7016 -14.1164 -4.3852 40.1131 -40.9347 1.0736 1.8366 -4.2496 12.0850 -8972.9945 -1185.5727 -471.8833 -105.2165 308.8203 -266.6040 -28.2286 161.0377 -30.7508 -1640.5027 -1845.7250 -283.6008 62.4503 50.3924 -74.3229 0 -734.2819246 4.48E-9 4.384E-6 1.49438,5.5082074,-7.0025874,5.6854867,-1.8519171,3.7225846 C01 [X(C15H22O2)] 0.1658853 0.4050183 -0.644416 @ 0.000002521 -0.000002286 -0.000000345 0.000007532 -0.000001881 0.000019828 -0.000000880 0.000003364 -0.000006101 0.000001959 -0.000001976 0.000002841 0.000008280 0.000005294 0.000000270 0.000002123 0.000000508 -0.000007880 -0.000002888 0.000000316 -0.000010110 0.000001062 0.000004886 0.000003781 -0.000009596 -0.000000816 -0.000022135 0.000005179 -0.000000035 0.000004947 -0.000003588 -0.000006943 0.000004262 -0.000002410 0.000002242 -0.000006099 -0.000002456 -0.000003062 0.000001741 0.000004245 -0.000001022 0.000000827 0.000001940 0.000002700 -0.000001718 -0.000009999 -0.000001819 0.000003990 0.000004608 -0.000000196 0.000002461 -0.000004435 -0.000000466 0.000000978 0.000000142 -0.000004600 -0.000002281 -0.000000890 -0.000000398 0.000001167 0.000000750 -0.000001613 -0.000003431 0.000000595 0.000000222 -0.000001148 -0.000001934 0.000002454 -0.000001792 -0.000001956 -0.000000544 -0.000002504 0.000000058 -0.000004130 -0.000001958 0.000001724 0.000004088 0.000001305 -0.000002337 0.000006238 -0.000003234 -0.000002065 0.000001944 0.000004383 -0.000000075 -0.000001805 0.000002005 0.000000642 -0.000001613 -0.000003711 -0.000002834 -0.000000112 0.000004315 -0.000002738 0.000002726 0.000002986 -0.000001809 0.000005911 0.000003896 0.000004938 -0.000002616 0.000002016 0.000000517 -0.000003031 -0.000000969 0.000002301 0.000001542 0.000004828 0.000000406 -0.000002149 0.000003404 0.000001143 0.000000078 -0.000002138 0.000000224 -0.000001402 0.000001323 212.15929999999992 AuxInfo=1/0/N:15,16,17,3,13,14,4,5,11,12,6,7,10,8,9,2,1/E:(1,2)(5,6)(9,10)/CRV:3.3,5.3,6.3,9.3,10.3,14.3,15.3,16.1/rA:39OO1CCCCCC3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s1;s8;s8;s11;s12;s10;s10;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s15;s15;s15;s16;s16;s16;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000259202 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:15,16,17,3,13,14,4,5,11,12,6,7,10,8,9,2,1/E:(1,2)(5,6)(9,10)/CRV:3.3,5.3,6.3,9.3,10.3,14.3,15.3,16.1/rA:39OO1CCCCCC3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s1;s8;s8;s11;s12;s10;s10;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s15;s15;s15;s16;s16;s16;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31272.inp" -scrdir="/scratch/" chk=000259202-Freq.chk nprocshared=4 mem=3GB #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 000259202 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 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 1 1 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 1.0078250 1.0078250 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 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 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| 0.000194 0.000057 0.104556 0.027702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.250444e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1116.1967223751 214 496 214 64 64 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 39 39 39 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 0 212.15929999999992 AuxInfo=1/0/N:15,16,17,3,13,14,4,5,11,12,6,7,10,8,9,2,1/E:(1,2)(5,6)(9,10)/CRV:3.3,5.3,6.3,9.3,10.3,14.3,15.3,16.1/rA:39OO1CCCCCC3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s1;s8;s8;s11;s12;s10;s10;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s15;s15;s15;s16;s16;s16;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336498 0.000000 3.964073 3.476149 0.000000 5.158791 4.938705 1.544428 0.000000 3.138644 3.407742 1.544719 2.569221 0.000000 6.268005 5.622553 2.579887 1.554653 3.959050 0.000000 2.398328 2.476452 2.597800 3.971118 1.557268 5.177172 0.000000 7.517790 7.087675 3.935204 2.558732 5.127881 1.521564 6.492967 0.000000 1.399789 1.254612 3.126261 4.550841 2.547915 5.545240 1.518383 6.929003 0.000000 1.509249 2.791764 5.013716 6.135443 4.478085 7.042137 3.808431 8.271820 2.482831 0.000000 7.913882 7.695929 4.786394 3.421163 5.888782 2.558953 7.276806 1.419169 7.527806 8.487563 0.000000 8.534980 8.074867 4.756598 3.384763 5.836197 2.557560 7.213908 1.419431 7.868177 9.424671 2.436443 0.000000 9.193859 9.089471 6.098263 4.649749 7.105447 3.861643 8.553036 2.465538 8.870625 9.770293 1.413527 2.819624 0.000000 9.734815 9.413035 6.074561 4.622710 7.061570 3.860415 8.499177 2.465437 9.161746 10.596464 2.819553 1.413164 2.443125 0.000000 2.417235 4.183137 6.253096 7.291100 5.463633 8.326348 4.767586 9.470333 3.678755 1.530295 9.610526 10.600868 10.820292 11.710872 0.000000 2.473670 3.321117 4.843830 5.698114 4.670504 6.401647 4.462633 7.508514 3.202450 1.535416 7.517132 8.777528 8.763606 9.868643 2.572029 0.000000 10.035392 9.870592 6.652937 5.148930 7.626422 4.375462 9.104720 2.854429 9.614331 10.756723 2.450484 2.450416 1.414251 1.414426 11.815262 9.867019 0.000000 3.592836 2.881032 1.108609 2.180499 2.187152 2.808551 2.850434 4.225603 2.794580 4.365180 4.862754 5.269427 6.247185 6.569266 5.725503 4.012770 6.990557 0.000000 4.564436 3.586621 1.109798 2.181649 2.179102 2.804098 2.811436 4.220558 3.462702 5.630486 5.282728 4.837715 6.579090 6.226114 6.925201 5.600212 6.985230 1.771167 0.000000 5.017770 5.220781 2.185720 1.108949 2.811757 2.184062 4.278158 2.785846 4.707875 5.894689 3.198121 3.771212 4.362237 4.799195 6.928488 5.310247 5.048468 2.540424 3.100470 0.000000 5.751627 5.642170 2.185503 1.109092 2.799734 2.183846 4.248485 2.782292 5.131653 6.884162 3.810485 3.141858 4.828577 4.318799 7.947157 6.593522 5.042940 3.099159 2.545174 1.774577 0.000000 4.042306 4.364235 2.177452 2.789603 1.108126 4.236817 2.169966 5.234565 3.481311 5.461130 6.115725 5.690191 7.216651 6.858537 6.316370 5.729242 7.547905 3.097663 2.534299 3.127956 2.561551 0.000000 2.858709 3.778361 2.188017 2.818689 1.107355 4.269711 2.184530 5.274057 2.781155 4.109751 5.792703 6.097827 6.953050 7.209716 4.934570 4.168501 7.591805 2.546162 3.099487 2.606822 3.143477 1.778040 0.000000 6.027035 5.264426 2.795922 2.177613 4.238499 1.107823 5.296114 2.168680 5.352828 6.583894 2.703506 3.422884 4.098174 4.605598 7.925227 5.786902 4.879572 2.567723 3.116260 2.528280 3.090553 4.764097 4.450657 0.000000 6.647147 5.677615 2.791112 2.176202 4.226540 1.108002 5.267070 2.168839 5.724566 7.480109 3.411722 2.717632 4.597601 4.107207 8.827317 6.981705 4.879627 3.117789 2.557103 3.089718 2.528585 4.408869 4.782423 1.778445 0.000000 3.302196 2.629858 2.818655 4.250963 2.193173 5.280044 1.103959 6.657124 2.133636 4.589983 7.598237 7.256974 8.888221 8.597216 5.623093 5.267448 9.337680 3.157324 2.578869 4.801111 4.439181 2.537926 3.098611 5.457370 5.135527 0.000000 2.517796 3.256828 3.534430 4.749850 2.185797 6.083008 1.104286 7.306258 2.148045 3.997928 8.058516 7.961339 9.273363 9.188572 4.622373 4.880688 9.789840 3.865672 3.794904 4.936793 4.876052 2.452467 2.518917 6.268709 6.216244 1.798295 0.000000 2.115118 2.428682 5.335064 6.597150 4.940070 7.378292 4.038173 8.705688 2.569511 1.106124 9.005466 9.847301 10.340380 11.082950 2.192090 2.177201 11.310460 4.621691 5.767064 6.510719 7.368768 5.932880 4.792942 6.868638 7.683464 4.594107 4.319909 0.000000 7.383700 7.222757 4.671589 3.505692 5.757705 2.760164 7.060035 2.177642 7.102324 7.795116 1.097593 3.432153 2.177384 3.917122 8.907357 6.705386 3.442706 4.517096 5.295234 3.097240 4.155399 6.168005 5.547145 2.492267 3.731685 7.472091 7.859375 8.321180 0.000000 8.527739 7.925649 4.617238 3.442404 5.661791 2.757900 6.944321 2.177976 7.731815 9.522059 3.432180 1.097616 3.917215 2.177007 10.723940 9.030571 3.442632 5.267420 4.474098 4.087807 2.998064 5.394277 6.102264 3.749965 2.519197 6.841326 7.681190 9.875097 4.340356 0.000000 3.397300 4.854564 7.110996 8.118649 6.450768 9.045695 5.771809 10.171783 4.562354 2.171491 10.214742 11.366881 11.413376 12.457639 1.105186 2.843486 12.483210 6.472325 7.782372 7.720419 8.846920 7.349745 5.910801 8.540781 9.569192 6.582053 5.693055 2.554781 9.431481 11.543502 0.000000 2.652912 4.350948 6.615685 7.763068 5.670184 8.876757 4.741187 10.077118 3.791633 2.182097 10.336087 11.129785 11.564181 12.280422 1.103354 3.523725 12.484159 6.201599 7.179836 7.497392 8.322493 6.419496 5.261442 8.559831 9.288059 5.508382 4.408151 2.524177 9.702775 11.157946 1.792079 0.000000 2.668451 4.776527 6.249119 7.110748 5.360328 8.234252 4.914030 9.254631 4.058707 2.180840 9.315146 10.364422 10.444459 11.392463 1.104289 2.824736 11.433029 5.819585 7.042030 6.612974 7.708188 6.135056 4.646337 7.900416 8.835818 5.892049 4.676319 3.107894 8.627934 10.546641 1.792205 1.790606 0.000000 3.440649 4.109520 5.861140 6.666609 5.768961 7.239995 5.514899 8.300415 4.175752 2.177409 8.192586 9.619703 9.404348 10.673640 2.843630 1.105539 10.581587 4.959781 6.585628 6.248505 7.605560 6.832824 5.262921 6.521399 7.830250 6.271962 5.913975 2.545875 7.298018 9.927116 2.668715 3.852156 3.195968 0.000000 2.742695 2.821466 4.168414 5.035967 4.316515 5.561256 4.214358 6.731968 2.973092 2.184846 6.804885 8.015423 8.108844 9.150865 3.521585 1.103136 9.196822 3.206462 4.850367 4.776879 6.007741 5.417650 3.997018 4.871062 6.081262 4.880687 4.862289 2.493092 6.007622 8.249422 3.846242 4.351437 3.829710 1.787731 0.000000 2.717517 4.022849 4.799450 5.420404 4.525638 6.228967 4.608055 7.181418 3.619232 2.183321 7.078477 8.441947 8.240047 9.440029 2.824628 1.104648 9.354534 4.098329 5.708666 4.843697 6.265489 5.510433 3.798716 5.694489 6.943643 5.542130 4.933252 3.096388 6.268272 8.774526 3.199116 3.826810 2.627882 1.791783 1.798611 0.000000 9.659484 9.674856 6.863520 5.462982 7.819288 4.735917 9.252881 3.454908 9.457484 10.112210 2.178244 3.915815 1.096213 3.438065 11.096419 8.995754 2.179606 6.902687 7.434084 5.017542 5.729717 8.001410 7.546979 4.797559 5.544511 9.668871 9.952308 10.723667 2.504147 5.013399 11.614151 11.907497 10.675880 9.542203 8.399583 8.415600 0.000000 10.560714 10.210725 6.826341 5.422314 7.748629 4.734326 9.164540 3.454906 9.939286 11.497712 3.915750 2.177983 3.437953 1.096220 12.602981 10.842364 2.179627 7.415829 6.872333 5.683368 4.953561 7.420362 7.964269 5.556516 4.811370 9.189218 9.811804 11.970977 5.013312 2.503785 13.388128 13.121725 12.280469 11.678857 10.126813 10.419696 4.346161 0.000000 11.046586 10.949222 7.723213 6.206022 8.645498 5.471316 10.143185 3.950312 10.669405 11.756280 3.444785 3.444554 2.182584 2.182590 12.771890 10.836816 1.095886 8.069082 8.063646 6.052665 6.046831 8.524911 8.569465 5.955876 5.955834 10.392173 10.793376 12.340525 4.348763 4.348444 13.427275 13.456016 12.344161 11.526080 10.197770 10.278752 2.514304 2.514028 0.000000 C15H22O2 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 0 212.15929999999992 AuxInfo=1/0/N:15,16,17,3,13,14,4,5,11,12,6,7,10,8,9,2,1/E:(1,2)(5,6)(9,10)/CRV:3.3,5.3,6.3,9.3,10.3,14.3,15.3,16.1/rA:39OO1CCCCCC3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s1;s8;s8;s11;s12;s10;s10;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s15;s15;s15;s16;s16;s16;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9953740 0.1350395 0.1258230 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= 10731 NPrTT= 53724 LenC2= 8992 LenP2D= 28336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.14D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.881988411062 -733.918000729886 -0.036012318825 -734.125267970985 -0.207267241098 -733.302879188762 0.822388782222 -734.203744372047 -0.900865183285 -734.279466971082 -0.075722599035 -734.281342283989 -0.001875312907 -734.281556322661 -0.000214038673 -734.281578025341 -0.000021702680 -734.281957091626 -0.000379066285 -734.281956733536 0.000000358090 -734.281957373138 -0.000000639603 -734.281957423164 -0.000000050025 -734.281957474798 -0.000000051634 -734.281957477117 -0.000000002319 -734.281957477168 -0.000000000051 -734.281957477193 -0.000000000026 -734.281957477 17 7.304194853663e+02 -3.941364041865e+03 1.360465876647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 402653184 MDV= 137867726 LenX= 137867726 LenY= 137821489 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269607045. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 2.36D+02 7.97D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 8.77D+01 3.61D+00. 117 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 1.79D-01 5.57D-02. 117 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 3.24D-05 8.14D-04. 54 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 9.02D-09 1.07D-05. 3 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 3.33D-13 6.17D-08. 2 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 2.23D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 527 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.323 2.117 167.260 12.591 -1.744 121.633 294.992 9.654 303.489 35.335 -10.644 226.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2210.700S 2018-02-21T08:40:20.000+01:00 -18.79615 -18.75339 -10.02115 -9.96074 -9.90944 -9.90858 -9.90202 -9.90199 -9.90166 -9.90072 -9.89918 -9.89912 -9.89491 -9.89224 -9.89193 -9.89105 -9.89016 -0.99686 -0.92075 -0.77264 -0.73816 -0.72156 -0.70322 -0.66834 -0.66776 -0.62851 -0.62131 -0.57276 -0.54576 -0.54043 -0.52285 -0.51280 -0.49117 -0.45351 -0.44345 -0.42201 -0.41170 -0.40838 -0.40331 -0.40248 -0.38926 -0.38105 -0.37116 -0.36769 -0.36441 -0.35180 -0.34979 -0.34565 -0.34394 -0.32537 -0.31817 -0.31598 -0.31258 -0.30350 -0.30125 -0.29184 -0.28889 -0.28422 -0.27900 -0.27635 -0.24917 -0.22072 -0.21837 -0.21181 -0.04186 -0.03309 -0.03101 0.05775 0.07734 0.08606 0.09505 0.09594 0.10252 0.10837 0.11249 0.11616 0.12665 0.13288 0.13399 0.14063 0.14177 0.14783 0.14932 0.15461 0.15775 0.15926 0.16821 0.17265 0.17881 0.18086 0.18354 0.18796 0.19099 0.19293 0.19771 0.20642 0.21037 0.21842 0.22913 0.23105 0.24337 0.24749 0.25776 0.26764 0.26840 0.27581 0.28330 0.28455 0.29472 0.30163 0.30330 0.30833 0.31519 0.32560 0.32853 0.33341 0.35016 0.35267 0.35597 0.35803 0.36704 0.36942 0.37587 0.38392 0.39119 0.39662 0.40592 0.40881 0.41191 0.41486 0.42494 0.43368 0.44352 0.45492 0.46807 0.47632 0.47943 0.49058 0.49971 0.50875 0.51484 0.52594 0.53923 0.57694 0.58791 0.61627 0.62550 0.64550 0.65752 0.66243 0.66905 0.70354 0.74981 0.75616 0.77376 0.80173 0.82021 0.84064 0.85645 0.86626 0.89726 0.91716 0.91870 0.92269 0.92724 0.95244 0.96475 0.97251 1.00041 1.01221 1.01890 1.02835 1.05008 1.05314 1.05924 1.07732 1.09236 1.10012 1.11409 1.11733 1.12927 1.14282 1.14563 1.16591 1.19660 1.22093 1.23425 1.25237 1.25643 1.26607 1.32324 1.33451 1.39321 1.46025 1.51482 1.69564 1.73836 22.32893 22.41501 22.47926 22.52239 22.55805 22.55855 22.60999 22.62299 22.62791 22.64469 22.66344 22.67940 22.68389 22.68561 22.78202 41.52291 41.54834 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 39 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 H H -0.275758 -0.252777 -0.354964 -0.377888 -0.399748 -0.567715 -0.503684 0.505102 0.258402 0.041235 -0.417367 -0.412047 -0.228404 -0.229729 -0.685883 -0.683494 -0.244740 0.213994 0.192583 0.209180 0.205512 0.211763 0.221363 0.207635 0.206150 0.223185 0.231087 0.233902 0.230742 0.230567 0.207513 0.232176 0.222542 0.212814 0.248024 0.218423 0.222055 0.222068 0.226182 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 O O C C C C C C C C C C C C C C C -0.275758 -0.252777 0.051613 0.036804 0.033379 -0.153931 -0.049413 0.505102 0.258402 0.275137 -0.186626 -0.181480 -0.006349 -0.007661 -0.023651 -0.004233 -0.018559 0.00000 2.14809867e-01 3.13340693e-01 -6.80223201e-01 2.05323109e+02 2.11665339e+00 1.67260119e+02 1.25906065e+01 -1.74375209e+00 1.21633448e+02 -15.0033 -7.6262 -0.0006 0.0006 0.0007 3.2117 10.9182 14.4602 16.7542 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 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|A|A|A -11.8137 11.2673 16.4790 32.7542 59.2971 63.9580 77.1743 103.6619 109.8743 141.6877 181.3921 185.0239 208.0627 238.9090 268.0135 306.1425 327.9232 335.6135 380.0626 403.2607 409.2990 421.5178 462.2892 510.6197 580.0236 582.1834 617.6897 688.0003 704.9893 734.9550 759.2555 761.5212 782.2346 805.8291 848.0545 852.9950 873.5899 897.9998 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