Gaussian 09 GINC-KIMIK2132 CBGUSER 000075175 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,9,10,11,7,8,12,16,4,14,6,15,13,5,3,2,1/E:(2,3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:41OOCCCC3CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s5;s6;s1s6;s12;s2s13;s14s15;s14;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8057.inp" -scrdir="/scratch/" chk=000075175.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075175 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 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 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 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 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 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 R40 R41 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 16 17 17 17 13 40 15 41 4 6 7 8 5 18 19 9 10 11 12 13 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 15 16 17 16 36 37 38 39 1.3638 0.9728 1.3624 0.9726 1.5718 1.5421 1.5564 1.5433 1.5643 1.1015 1.0967 1.5489 1.5412 1.5334 1.3718 1.3707 1.0925 1.0973 1.0976 1.0975 1.0971 1.0905 1.096 1.096 1.0962 1.0951 1.0967 1.0926 1.0974 1.0938 1.0909 1.3947 1.0821 1.395 1.3949 1.4912 1.3949 1.0874 1.0945 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 13 15 4 4 4 6 6 7 3 3 3 5 5 18 4 4 4 9 9 10 3 3 12 3 3 3 20 20 21 3 3 3 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 5 5 5 32 32 33 6 6 14 1 1 6 12 12 16 2 2 13 14 14 15 14 14 14 37 37 38 1 2 3 3 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 40 41 6 7 8 7 8 8 5 18 19 18 19 19 9 10 11 10 11 11 12 13 13 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 35 6 15 15 16 17 17 13 16 16 15 36 36 37 38 39 38 39 39 108.4338 109.0447 113.0155 106.8851 110.4822 106.5104 113.784 105.5567 122.5032 106.6883 109.2444 106.961 106.643 103.1656 107.0935 111.8656 113.9813 106.7165 107.6403 109.1825 117.4395 119.0297 123.5308 114.7366 111.3049 110.2963 107.6105 105.4394 107.0171 111.5112 110.6784 113.9216 106.3497 107.3446 106.6251 111.0983 111.1821 111.5473 107.8126 107.4339 107.5773 111.5731 110.9892 111.7947 107.42 108.8143 105.9969 110.329 111.6673 112.6729 106.4272 105.466 109.9148 118.2265 124.5793 117.1943 121.9764 119.7829 118.2406 119.9989 119.9746 120.0265 120.5851 119.4195 119.9953 120.0078 119.9925 119.9996 110.0669 111.5671 110.7819 108.3682 108.9179 107.0365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 D97 D98 D99 D100 D101 D102 D103 40 40 41 41 6 6 6 7 7 7 8 8 8 4 4 7 7 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 18 18 18 19 19 19 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 9 9 9 10 10 10 3 3 13 13 3 3 12 12 6 6 35 35 1 1 6 6 12 12 17 17 12 12 12 16 16 16 2 2 13 13 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 13 13 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 6 15 13 16 5 18 19 5 18 19 5 18 19 12 13 12 13 12 13 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 10 11 9 10 11 9 10 11 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 14 35 1 15 1 15 16 17 16 17 2 16 2 16 15 36 15 36 37 38 39 37 38 39 14 36 14 36 -179.7826 0.288 -179.9823 0.0395 56.5043 -179.9828 -69.0965 173.352 -63.1351 47.7512 -72.2815 51.2313 162.1176 -122.9289 57.1101 120.0024 -59.9586 4.133 -175.828 -50.2512 -172.7457 68.6246 70.8224 -51.6721 -170.3018 -167.9025 69.603 -49.0268 -168.7218 -50.5465 69.5842 62.9093 -178.9154 -58.7848 -53.5184 64.657 -175.2124 -176.1424 67.2638 -57.2089 60.4695 -56.1243 179.403 -49.3894 -165.9833 69.5441 61.3154 -58.7613 -178.8424 -178.738 61.1853 -58.8958 -61.6404 178.2829 58.2018 43.8769 163.645 -78.2363 -72.9447 46.8234 164.9421 170.9836 -69.2483 48.8704 -169.7449 -51.6002 72.6762 -51.1228 67.022 -168.7017 64.3575 -177.4977 -53.2214 -179.9702 0.0041 -0.0111 179.9632 0.0472 179.9776 -179.9113 0.0191 0.0012 179.9519 -179.975 -0.0243 -0.0633 179.9147 -179.9953 -0.0172 0.0 -179.8911 -179.9507 0.1582 79.2328 -160.427 -41.2857 -100.8164 19.5237 138.665 179.9865 -0.1224 0.0082 179.8993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 246 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10641 LenP2D= 34878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.08D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00213 0.00243 0.00264 0.00324 0.00379 0.00598 0.00693 0.01109 0.01643 0.01765 0.02130 0.02154 0.02158 0.02169 0.02189 0.02205 0.02319 0.02399 0.02976 0.03258 0.04102 0.04510 0.04930 0.05143 0.05183 0.05327 0.05400 0.05418 0.05436 0.05487 0.05542 0.05613 0.05630 0.05749 0.06232 0.06364 0.07061 0.07182 0.07240 0.10210 0.13318 0.14342 0.14989 0.15216 0.15354 0.15722 0.15882 0.15972 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16012 0.16042 0.16072 0.16119 0.16167 0.16448 0.17681 0.17895 0.21041 0.22268 0.23289 0.24426 0.24934 0.25042 0.25410 0.25714 0.26336 0.27026 0.27750 0.28240 0.28359 0.29201 0.31813 0.33536 0.33757 0.33865 0.33934 0.33963 0.33971 0.34017 0.34028 0.34073 0.34107 0.34134 0.34147 0.34203 0.34224 0.34290 0.34325 0.34439 0.34565 0.34739 0.35001 0.35033 0.35237 0.36231 0.39758 0.42744 0.43322 0.44452 0.45752 0.46880 0.49722 0.51504 0.52633 0.52777 0.53109 0.53639 RFO step: Lambda=-2.80023012D-07. 1 2 3 0.00210986 0.00000203 0.00000000 0.00000123 0.00000043 0.00000043 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 R40 R41 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 A71 A72 A73 A74 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 D96 D97 D98 D99 D100 D101 D102 D103 2.66244 1.88042 2.68453 1.86334 2.98196 2.92256 2.96182 2.93521 2.96772 2.10116 2.09043 2.94555 2.93458 2.93498 2.68591 2.68452 2.08155 2.08980 2.09164 2.09096 2.08916 2.08118 2.09123 2.09197 2.09148 2.09069 2.09269 2.08728 2.09301 2.08941 2.08460 2.67829 2.06712 2.67590 2.67568 2.87260 2.65442 2.07471 2.09304 2.08688 2.08793 1.87970 1.95287 1.97926 1.85163 1.93852 1.87993 1.95737 1.84796 2.17299 1.83403 1.86054 1.86462 1.85516 1.85621 1.84026 1.98970 1.96328 1.88217 1.88402 1.89919 2.12973 2.12188 2.03076 1.94103 1.92671 1.91683 1.89555 1.89452 1.88806 1.93554 1.90078 1.98306 1.87674 1.88757 1.87643 1.93772 1.94085 1.93191 1.88320 1.88399 1.88398 1.94771 1.91813 1.95028 1.88227 1.89102 1.87154 1.92007 1.93674 1.94974 1.88741 1.88355 1.88429 2.15805 2.07080 2.05433 2.12686 2.05217 2.10406 2.06960 2.10720 2.10629 1.97877 2.17504 2.12938 2.07448 2.10294 2.10577 1.94427 1.94811 1.94346 1.87339 1.86971 1.88112 3.14151 -0.01480 -3.14077 0.00190 0.99644 -3.13453 -1.16894 3.05639 -1.07459 0.89101 -1.22661 0.92560 2.89119 -2.17426 1.01208 2.06546 -1.03138 0.03891 -3.05793 -1.07036 3.10750 1.02710 1.05444 -1.05089 -3.13128 -3.13165 1.04621 -1.03419 -2.96089 -0.89903 1.19183 1.08735 -3.13397 -1.04311 -0.95841 1.10345 -3.08888 3.05842 0.99733 -1.17563 0.91972 -1.14137 2.96885 -1.05704 -3.11813 0.99209 1.00157 -1.09545 3.09363 3.13355 1.03654 -1.05757 -1.10041 3.08576 0.99166 0.83564 2.92293 -1.28475 -1.20129 0.88600 2.96150 3.04251 -1.15339 0.92212 -2.99005 -0.90208 1.20164 -0.96707 1.12090 -3.05856 1.07114 -3.12408 -1.02036 -3.10997 0.03245 -0.01093 3.13149 -0.04942 3.10733 3.13452 0.00807 0.00954 -3.11726 -3.13287 0.02350 0.01121 -3.13143 3.13829 -0.00436 -0.00498 3.13705 3.12183 -0.01932 1.39312 -2.79616 -0.69296 -1.73337 0.36053 2.46373 -3.14012 0.00103 0.00264 -3.13939 0.00003 0.00000 -0.00005 -0.00002 -0.00005 -0.00007 0.00001 0.00001 -0.00009 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00004 0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 0.00008 0.00002 -0.00002 -0.00004 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 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-0.00039 -0.00042 -0.00043 -0.00035 -0.00031 -0.00032 -0.00024 0.00096 0.00099 0.00103 0.00098 0.00100 0.00104 0.00102 0.00105 0.00109 -0.00028 -0.00053 -0.00043 -0.00028 -0.00053 -0.00043 -0.00040 -0.00065 -0.00055 -0.00005 -0.00005 0.00002 -0.00005 -0.00005 0.00002 0.00001 0.00001 0.00007 0.00006 -0.00009 -0.00005 -0.00020 0.00015 -0.00002 0.00026 0.00009 -0.00002 -0.00005 0.00013 0.00010 -0.00024 -0.00023 -0.00008 -0.00007 0.00004 -0.00003 0.00007 0.00000 0.00250 0.00249 0.00249 0.00246 0.00246 0.00245 0.00001 0.00008 0.00000 0.00007 -0.00003 0.00000 -0.00022 -0.00003 -0.00016 -0.00005 -0.00003 0.00008 -0.00010 -0.00002 0.00000 0.00005 0.00006 -0.00004 -0.00009 0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00002 -0.00003 0.00005 -0.00001 -0.00013 -0.00003 -0.00003 0.00004 0.00003 0.00000 0.00001 -0.00008 0.00001 0.00009 0.00001 0.00000 0.00000 -0.00004 0.00022 0.00015 -0.00003 0.00003 -0.00029 0.00018 -0.00002 0.00017 -0.00023 0.00001 0.00023 -0.00005 0.00004 0.00003 0.00003 -0.00002 -0.00008 -0.00006 0.00022 -0.00008 -0.00001 -0.00008 0.00009 0.00011 0.00003 0.00005 -0.00004 -0.00012 -0.00004 0.00002 -0.00003 0.00002 0.00006 0.00003 -0.00010 0.00020 -0.00008 -0.00005 -0.00008 0.00001 -0.00001 -0.00005 -0.00022 0.00019 -0.00008 0.00003 0.00012 -0.00004 0.00011 -0.00011 0.00003 -0.00001 0.00002 -0.00003 0.00014 -0.00011 -0.00003 0.00008 -0.00005 -0.00003 -0.00004 0.00007 0.00012 -0.00005 -0.00007 0.00009 0.00003 -0.00012 -0.00002 0.00006 -0.00002 -0.00004 0.00003 -0.00002 0.00031 0.00036 0.00025 0.00025 -0.00095 -0.00119 -0.00106 -0.00073 -0.00096 -0.00083 -0.00065 -0.00089 -0.00076 -0.00051 -0.00057 -0.00065 -0.00071 -0.00095 -0.00101 0.00026 0.00021 0.00021 0.00034 0.00029 0.00029 0.00050 0.00045 0.00045 -0.00053 -0.00046 -0.00059 -0.00023 -0.00017 -0.00030 -0.00054 -0.00047 -0.00061 -0.00187 -0.00181 -0.00163 -0.00165 -0.00159 -0.00141 -0.00168 -0.00162 -0.00144 0.00096 0.00098 0.00108 0.00093 0.00095 0.00105 0.00092 0.00094 0.00104 -0.00047 -0.00074 -0.00062 -0.00046 -0.00073 -0.00061 -0.00065 -0.00092 -0.00080 -0.00003 0.00005 0.00008 0.00010 0.00018 0.00021 0.00011 0.00019 0.00022 -0.00013 -0.00028 -0.00008 -0.00022 0.00026 0.00021 0.00021 0.00016 -0.00003 0.00000 0.00011 0.00014 -0.00017 -0.00017 -0.00012 -0.00012 0.00007 0.00002 0.00004 -0.00001 0.00247 0.00245 0.00246 0.00250 0.00248 0.00249 0.00000 0.00005 0.00001 0.00006 2.66241 1.88042 2.68432 1.86331 2.98180 2.92251 2.96178 2.93529 2.96762 2.10114 2.09044 2.94560 2.93464 2.93495 2.68582 2.68457 2.08155 2.08980 2.09162 2.09093 2.08914 2.08121 2.09120 2.09199 2.09144 2.09073 2.09269 2.08715 2.09298 2.08937 2.08464 2.67832 2.06711 2.67591 2.67560 2.87261 2.65451 2.07472 2.09303 2.08688 2.08789 1.87992 1.95302 1.97923 1.85167 1.93822 1.88011 1.95735 1.84813 2.17276 1.83404 1.86077 1.86458 1.85520 1.85623 1.84029 1.98969 1.96320 1.88211 1.88424 1.89912 2.12972 2.12181 2.03086 1.94114 1.92675 1.91687 1.89551 1.89440 1.88802 1.93556 1.90075 1.98308 1.87680 1.88759 1.87633 1.93792 1.94077 1.93186 1.88312 1.88401 1.88397 1.94766 1.91792 1.95048 1.88220 1.89105 1.87166 1.92004 1.93685 1.94963 1.88744 1.88354 1.88431 2.15802 2.07094 2.05422 2.12684 2.05225 2.10400 2.06957 2.10716 2.10636 1.97889 2.17499 2.12930 2.07457 2.10296 2.10565 1.94426 1.94817 1.94344 1.87335 1.86973 1.88111 -3.14136 -0.01444 -3.14053 0.00216 0.99549 -3.13572 -1.17000 3.05566 -1.07555 0.89017 -1.22726 0.92471 2.89043 -2.17477 1.01152 2.06481 -1.03209 0.03796 -3.05894 -1.07010 3.10771 1.02731 1.05478 -1.05059 -3.13099 -3.13115 1.04666 -1.03373 -2.96142 -0.89949 1.19123 1.08712 -3.13413 -1.04341 -0.95895 1.10298 -3.08949 3.05655 0.99552 -1.17726 0.91807 -1.14296 2.96744 -1.05872 -3.11975 0.99065 1.00253 -1.09447 3.09471 3.13448 1.03749 -1.05652 -1.09948 3.08671 0.99270 0.83517 2.92218 -1.28537 -1.20175 0.88527 2.96090 3.04186 -1.15431 0.92132 -2.99008 -0.90203 1.20172 -0.96697 1.12108 -3.05835 1.07125 -3.12389 -1.02014 -3.11011 0.03217 -0.01101 3.13127 -0.04915 3.10754 3.13473 0.00823 0.00951 -3.11727 -3.13276 0.02364 0.01104 -3.13161 3.13817 -0.00448 -0.00492 3.13707 3.12187 -0.01933 1.39559 -2.79371 -0.69050 -1.73087 0.36301 2.46622 -3.14012 0.00108 0.00265 -3.13933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000018 0.009581 0.002110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.572336e-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 R39 R40 R41 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 16 17 17 17 13 40 15 41 4 6 7 8 5 18 19 9 10 11 12 13 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 15 16 17 16 36 37 38 39 1.4089 0.9951 1.4206 0.986 1.578 1.5466 1.5673 1.5532 1.5705 1.1119 1.1062 1.5587 1.5529 1.5531 1.4213 1.4206 1.1015 1.1059 1.1068 1.1065 1.1055 1.1013 1.1066 1.107 1.1068 1.1063 1.1074 1.1045 1.1076 1.1057 1.1031 1.4173 1.0939 1.416 1.4159 1.5201 1.4047 1.0979 1.1076 1.1043 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 13 15 4 4 4 6 6 7 3 3 3 5 5 18 4 4 4 9 9 10 3 3 12 3 3 3 20 20 21 3 3 3 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 5 5 5 32 32 33 6 6 14 1 1 6 12 12 16 2 2 13 14 14 15 14 14 14 37 37 38 1 2 3 3 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 40 41 6 7 8 7 8 8 5 18 19 18 19 19 9 10 11 10 11 11 12 13 13 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 35 6 15 15 16 17 17 13 16 16 15 36 36 37 38 39 38 39 39 107.6989 111.8913 113.4034 106.0908 111.0689 107.7123 112.1489 105.8804 124.5032 105.0821 106.6013 106.8349 106.2928 106.3527 105.439 114.0017 112.4878 107.8403 107.9464 108.8156 122.0246 121.575 116.3542 111.2129 110.3925 109.8262 108.6069 108.5478 108.178 110.8982 108.9068 113.6211 107.5293 108.1495 107.5115 111.0233 111.2026 110.6904 107.8996 107.9447 107.9439 111.5956 109.901 111.743 107.8463 108.3473 107.2314 110.0122 110.967 111.712 108.1407 107.9196 107.9619 123.6472 118.6481 117.7047 121.8603 117.5808 120.5535 118.5793 120.7335 120.6818 113.3752 124.6206 122.0042 118.8588 120.4896 120.6517 111.3987 111.6183 111.3519 107.3371 107.1263 107.7805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 D96 D97 D98 D99 D100 D101 D102 40 40 41 41 6 6 6 7 7 7 8 8 8 4 4 7 7 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 18 18 18 19 19 19 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 9 9 9 10 10 10 3 3 13 13 3 3 12 12 6 6 35 35 1 1 6 6 12 12 17 17 12 12 12 16 16 16 2 2 13 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 13 13 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 6 15 13 16 5 18 19 5 18 19 5 18 19 12 13 12 13 12 13 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 10 11 9 10 11 9 10 11 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 14 35 1 15 1 15 16 17 16 17 2 16 2 16 15 36 15 36 37 38 39 37 38 39 14 36 14 -180.0046 -0.848 -179.953 0.109 57.0919 -179.5956 -66.9753 175.1182 -61.5693 51.051 -70.2796 53.033 165.6532 -124.576 57.988 118.342 -59.0939 2.2295 -175.2065 -61.3271 178.0465 58.8484 60.4151 -60.2113 -179.4094 -179.43 59.9436 -59.2545 -169.6466 -51.5105 68.2867 62.3007 -179.5631 -59.766 -54.9131 63.223 -176.9798 175.2348 57.1427 -67.3589 52.6963 -65.3958 170.1026 -60.5637 -178.6558 56.8426 57.3857 -62.7645 177.2521 179.5395 59.3893 -60.5941 -63.0486 176.8012 56.8179 47.8784 167.4713 -73.6109 -68.829 50.7639 169.6817 174.3228 -66.0843 52.8335 -171.3172 -51.6855 68.8491 -55.4088 64.2229 -175.2425 61.3717 -178.9967 -58.4621 -178.1884 1.8592 -0.6262 179.4214 -2.8313 178.0367 179.5946 0.4626 0.5467 -178.6061 -179.5005 1.3467 0.6423 -179.4179 179.8105 -0.2496 -0.2854 179.7397 178.8678 -1.1071 79.8201 -160.2083 -39.7037 -99.3148 20.6568 141.1614 -179.9156 0.0592 0.1514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 212.15929999999992 AuxInfo=1/0/N:17,9,10,11,7,8,12,16,4,14,6,15,13,5,3,2,1/E:(2,3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:41OOCCCC3CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s5;s6;s1s6;s12;s2s13;s14s15;s14;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.765690 0.000000 2.847695 4.906734 0.000000 2.953895 5.307250 1.571847 0.000000 3.798898 5.652379 2.749570 1.564279 0.000000 2.391368 3.627228 1.542085 2.596948 3.283357 0.000000 2.885170 5.177938 1.556422 2.512831 4.008353 2.482874 0.000000 4.376337 6.198685 1.543330 2.559351 3.374407 2.584475 2.468351 0.000000 4.487850 6.458430 4.008602 2.504076 1.548899 4.636004 4.967542 4.705321 0.000000 5.139784 6.845758 3.351895 2.572558 1.541206 4.020492 4.729194 3.251208 2.479451 0.000000 3.587241 4.702190 3.301854 2.597682 1.533365 3.082952 4.635559 4.101454 2.487921 2.505901 0.000000 3.663041 4.152236 2.491860 3.642433 4.003034 1.371768 3.517395 2.804994 5.494713 4.330254 3.605052 0.000000 1.363770 2.395089 2.511645 3.099823 3.745374 1.370719 2.982064 3.848909 4.814470 4.843026 3.259123 2.416180 0.000000 4.153680 3.655341 3.776984 4.803059 4.986230 2.374195 4.657141 4.195970 6.408119 5.392812 4.202494 1.394733 2.789917 0.000000 2.386638 1.362409 3.790289 4.405985 4.781946 2.373742 4.267562 4.955222 5.835449 5.812680 3.909779 2.789875 1.395045 2.416130 0.000000 3.659479 2.380906 4.282957 5.112897 5.318224 2.740967 4.960708 5.094009 6.556976 6.049806 4.336541 2.415912 2.416071 1.394938 1.394858 0.000000 5.644882 4.880990 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5.975009 5.481844 1.106762 2.763576 2.734475 6.286435 5.746789 7.190274 6.708292 7.380064 8.242480 3.652414 3.670791 6.032462 6.975053 6.002372 6.572430 5.449301 5.229585 1.790044 1.790351 0.000000 5.738274 7.612118 3.497351 2.809110 2.213641 4.448073 4.715712 3.084707 2.845941 1.106343 3.505123 4.871027 5.461511 6.098189 6.568398 6.860937 6.881988 2.633304 3.814771 5.356399 5.441618 4.604781 4.123035 2.873775 2.605463 3.851162 2.643058 3.233276 0.000000 5.983636 7.465762 4.428015 3.557692 2.192863 4.901037 5.833371 4.357137 2.669631 1.107406 2.813026 5.201220 5.664400 6.145438 6.531351 6.761973 6.857257 3.791497 4.332784 6.272463 6.595409 5.945972 5.370753 4.461754 3.675273 3.712979 2.976871 2.452565 1.789214 0.000000 5.232421 6.573741 3.232738 3.007463 2.214129 3.550854 4.756541 2.931187 3.493026 1.104542 2.730906 3.595727 4.587738 4.627479 5.422276 5.460674 5.283411 3.442130 3.959651 5.354254 5.309918 5.045338 3.816529 3.352269 2.081634 4.373372 3.822818 3.735059 1.792575 1.780744 0.000000 4.580331 5.553878 4.459942 3.548154 2.194608 4.290084 5.781421 5.156965 2.711021 2.774420 1.107575 4.778895 4.397182 5.318614 4.959753 5.402297 6.279539 4.334283 3.733733 5.802265 6.577978 6.239294 6.082802 5.613193 4.725326 3.086164 3.730251 2.458714 3.816888 2.605696 3.055990 0.000000 2.896235 4.140948 3.644573 2.795267 2.205372 3.362275 4.658202 4.806484 2.798858 3.501728 1.105667 4.253005 3.040710 4.802930 3.741854 4.578611 6.076796 3.762026 2.508323 4.411386 5.482768 5.236040 5.643054 5.316293 4.745399 2.618370 3.828726 3.125136 4.376020 3.824645 3.763431 1.792147 0.000000 3.553263 4.372021 3.228544 2.940403 2.212854 2.667221 4.621564 3.970067 3.498461 2.774321 1.103125 3.013538 2.929433 3.562686 3.466391 3.767224 4.618899 3.950013 3.244726 4.731943 5.223990 5.296413 4.715778 4.699993 3.597958 3.828440 4.377412 3.743058 3.776797 3.184015 2.519169 1.787584 1.786519 0.000000 4.630173 5.281010 2.788316 3.993825 4.349899 2.169674 3.880203 2.460112 5.893558 4.164241 4.361418 1.093872 3.409319 2.155646 3.865606 3.415956 2.723896 4.650229 4.675982 4.553223 3.725563 4.626820 2.304471 3.542716 2.184830 6.366205 6.279515 6.467779 4.525583 5.029467 3.281572 5.148777 4.905932 3.497659 0.000000 4.595488 2.780559 5.526634 6.346759 6.533995 3.980622 6.162047 6.274088 7.847749 7.066896 5.521274 3.438979 3.460157 2.188061 2.179647 1.097888 2.772346 7.385894 6.298987 6.038303 6.003276 7.251569 6.188173 7.341712 6.226775 7.834777 8.671834 8.252008 7.865724 7.641281 6.386680 6.135210 5.381662 4.610295 4.329981 0.000000 6.242352 5.576415 5.508567 6.398288 6.231175 4.329831 6.635396 5.442709 7.733301 5.984060 5.530224 3.019630 4.861780 2.183139 4.380491 3.155612 1.107589 7.267318 6.894268 7.035132 6.455958 7.521840 5.318059 6.503046 4.893378 8.176764 8.391184 7.977527 6.682123 6.433790 4.970688 5.926385 6.032729 4.430615 3.043059 3.325988 0.000000 6.259976 5.096147 6.032282 7.123080 7.254196 4.669354 6.824702 6.170667 8.754359 7.278781 6.505428 3.452684 4.888155 2.183403 4.077137 2.686436 1.104332 8.027391 7.434507 7.083356 6.445299 7.819065 5.833690 7.269380 5.902338 9.025291 9.432843 9.127210 7.943763 7.856219 6.333648 7.055861 6.756656 5.423757 3.760065 2.469630 1.781932 0.000000 6.263296 5.840333 5.201694 6.437569 6.668126 4.153452 6.032013 4.942697 8.224515 6.443056 6.280002 2.760269 4.868476 2.180496 4.554038 3.389585 1.104885 7.178653 6.965063 6.547702 5.581635 6.893957 4.470431 5.991523 4.629351 8.643802 8.729905 8.671739 6.916050 7.120752 5.432366 6.905857 6.726204 5.224255 2.559526 3.708829 1.779963 1.784803 0.000000 0.995076 2.038898 3.956115 4.017827 4.695113 3.271071 3.954549 5.470636 5.369100 6.031546 4.122833 4.369963 1.956432 4.609007 2.386938 3.790405 6.103114 4.901838 3.225611 3.130373 4.423230 4.818814 5.833162 6.091961 5.936071 4.810199 6.094793 6.074941 6.634761 6.724345 6.045900 5.020815 3.282898 4.097360 5.357937 4.477406 6.597115 6.446005 6.705994 0.000000 3.617818 0.986035 5.812739 6.269048 6.582845 4.456081 6.114449 7.025074 7.554563 7.585724 5.504439 4.702342 3.229207 3.996254 2.008703 2.597482 5.073172 7.309536 5.797387 5.564392 6.182020 7.169371 7.130354 7.939611 7.217516 7.196499 8.439707 8.011675 8.395901 8.147721 7.231006 6.155480 4.888433 4.985649 5.782721 2.461185 5.585543 4.913025 5.935556 2.995190 0.000000 0.6059893 0.3356697 0.3046459 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= 213 215 215 215 215 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10579 LenP2D= 34505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.59D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 215 215 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -734.951961021576 -735.081803460409 -0.129842438833 -735.396879439725 -0.315075979316 -735.410258397697 -0.013378957972 -735.430953694010 -0.020695296313 -735.431932989999 -0.000979295989 -735.431962186992 -0.000029196993 -735.431971105370 -0.000008918379 -735.431935216410 0.000035888960 -735.431935539267 -0.000000322857 -735.431935822478 -0.000000283211 -735.431936187195 -0.000000364717 -735.431936202178 -0.000000014983 -735.431936202417 -0.000000000239 -735.431936202484 -0.000000000068 -735.431936202495 -0.000000000010 -735.431936202 16 7.327455296458e+02 -4.382874944997e+03 1.579767305942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340132. IVT= 164256 IEndB= 164256 NGot= 4160749568 MDV= 3875661057 LenX= 3875661057 LenY= 3875613092 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.46777904e-01 4.36871683e-02 -4.54275930e-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 40 41 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 1 1 -0.020345201 0.018177079 0.010678112 -0.004757222 0.038984102 0.005661090 -0.006247670 0.011526238 0.006375449 -0.001774029 0.001124768 -0.003528945 -0.006293076 -0.002644186 0.001345027 -0.061002722 -0.020896835 0.024949482 -0.005789892 -0.000717884 0.008957630 0.001718671 -0.001967668 0.000378323 0.001345133 0.001840373 0.003931891 0.000676619 -0.001941131 -0.003285690 -0.000037335 0.000623291 -0.006388137 0.024733251 -0.007752552 -0.012174813 0.026219447 0.006552983 -0.010326377 0.013003363 -0.007886293 -0.004477562 0.005347977 -0.029283483 -0.005386536 -0.000315715 -0.003594478 -0.000503383 0.006745086 -0.004970088 -0.001177815 -0.005333579 -0.005230684 0.003144118 0.007166860 0.004982147 -0.000060105 0.002830925 0.005491121 -0.005697032 0.004949576 -0.003592620 0.001434927 -0.006181109 -0.004053937 0.002962747 0.005283790 -0.001712094 0.003617987 -0.005144333 0.003025646 0.002025739 -0.000247987 -0.003204680 -0.006894266 0.002093229 0.006781190 0.001664325 -0.005710287 -0.000888974 0.004540393 -0.000851659 -0.001925011 -0.006357000 -0.004154396 -0.002285322 0.005133492 -0.003368258 0.001407799 -0.006488601 0.005281521 -0.005932610 0.001666091 -0.005188577 0.000355573 -0.006581014 0.004610104 0.005107352 0.002901513 0.007202604 -0.003406318 0.003772374 -0.006320751 -0.002993346 0.003391902 0.007298661 0.000878585 -0.003466965 -0.000673470 -0.006138662 -0.006754683 0.005640598 0.000216007 -0.002861761 -0.001067077 -0.006625981 0.001719765 0.007000155 0.016913032 -0.002155739 0.011656773 0.005657550 -0.005685950 0.061002722 0.010048136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -735.451198069520 -735.454640467906 -0.003442398386 -735.454625404650 0.000015063256 -735.454647148942 -0.000021744292 -735.454910354860 -0.000263205918 -735.454909577717 0.000000777143 -735.454911078430 -0.000001500713 -735.454911165474 -0.000000087044 -735.454911208844 -0.000000043371 -735.454911209873 -0.000000001029 -735.454911209937 -0.000000000064 -735.454911209938 0.000000000000 -735.454911210 12 7.315727309237e+02 -4.332387927640e+03 1.555271191397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340132. IVT= 164256 IEndB= 164256 NGot= 4160749568 MDV= 3875661057 LenX= 3875661057 LenY= 3875613092 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= 23871 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 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 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0.91147 0.17181 0.20699 0.23788 1.17428 0.81425 0.72463 0.70853 0.91025 0.87678 0.91081 0.23380 0.15116 0.21838 1.17427 0.81423 0.72380 0.71267 0.89829 0.91552 0.88764 0.16516 0.24107 0.18321 1.17433 0.81390 0.74112 0.61343 0.88794 0.92992 0.81251 0.13008 0.26543 0.22524 1.17434 0.81380 0.75891 0.40777 0.87705 0.82919 0.85372 0.08326 0.04549 0.17701 1.17438 0.81400 0.75253 0.39150 0.88724 0.89303 0.80043 -0.15637 -0.19592 0.12896 1.17437 0.81388 0.76316 0.33223 0.90975 0.77056 0.87312 0.02773 -0.01625 0.17920 1.17430 0.81405 0.73946 0.57049 0.90102 0.90536 0.83882 0.22110 0.15623 0.26399 1.17419 0.81431 0.72301 0.73427 0.91359 0.89438 0.92204 0.22657 0.19235 0.23172 0.51390 0.31260 0.51197 0.25587 0.50934 0.22414 0.51119 0.27784 0.51170 0.28648 0.51186 0.27468 0.51167 0.27486 0.51626 0.25680 0.51143 0.27542 0.51170 0.28104 0.51162 0.28036 0.51230 0.27980 0.51136 0.28519 0.51428 0.27739 0.51165 0.29189 0.51165 0.27104 0.51263 0.25485 0.51867 0.22565 0.51361 0.25945 0.50783 0.25902 0.51158 0.27056 0.50983 0.26299 0.47011 0.14457 0.47913 0.14689 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 40 41 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 H H -0.464468 -0.506250 0.145940 -0.397056 0.291591 0.403449 -0.745097 -0.774252 -0.725239 -0.722853 -0.715861 -0.593898 -0.020550 0.510220 0.172255 -0.584815 -0.826436 0.173493 0.232156 0.266520 0.210966 0.201822 0.213455 0.213470 0.226938 0.213155 0.207259 0.208014 0.207903 0.203445 0.208331 0.196454 0.217311 0.232518 0.255681 0.226945 0.233152 0.217857 0.227186 0.385317 0.373974 0.00000 1.03575608e+00 -1.84885218e-02 -4.52987524e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6326 -0.0470 -1.1514 2.8738 -93.1389 -100.5482 -107.8268 5.0849 -6.2019 -2.0100 7.3657 -0.0436 -7.3221 5.0849 -6.2019 -2.0100 98.0670 30.1426 4.4572 35.1489 27.3526 -18.2209 10.0948 4.7738 -1.4703 -4.4918 -3105.4122 -1353.3630 -1136.4138 181.3949 -130.1531 71.9440 4.5422 6.5017 2.9311 -740.4587 -726.4507 -428.9281 -31.5433 -24.4183 25.0625 0 -735.4549112 7.573E-9 1.965E-5 5.4762447,-0.032423,-5.4438217,3.7805299,-4.6109736,-1.4943845 C01 [X(C15H24O2)] 1.0357561 -0.0184885 -0.4529875 @ -0.000017601 0.000002988 -0.000005411 0.000025120 -0.000060971 -0.000016112 0.000021321 -0.000022945 -0.000012254 0.000017943 -0.000041027 -0.000022002 -0.000005121 0.000059148 0.000027834 0.000001473 -0.000028535 -0.000009470 0.000005263 0.000030591 -0.000017644 -0.000015964 -0.000013936 0.000007711 -0.000013346 0.000017756 0.000032688 0.000080723 -0.000008776 0.000021272 0.000018472 -0.000001325 0.000009562 -0.000022736 0.000000826 0.000040731 -0.000025518 -0.000016814 -0.000023101 -0.000006651 0.000005064 -0.000002818 -0.000023443 0.000069653 0.000001473 0.000006993 -0.000024656 -0.000030312 -0.000002393 -0.000017427 0.000008421 0.000003811 0.000009816 -0.000000290 0.000008964 0.000012139 -0.000009128 -0.000012069 0.000008820 0.000017243 0.000003937 0.000007595 -0.000007762 0.000013948 0.000018147 0.000003721 0.000003947 0.000008611 -0.000008131 0.000003172 0.000014087 -0.000007812 0.000009805 -0.000008670 0.000017001 -0.000004183 -0.000008247 -0.000017554 -0.000006854 0.000003114 -0.000001154 -0.000002531 0.000004096 0.000009416 0.000013234 0.000006207 0.000038226 -0.000000880 -0.000002446 0.000012258 -0.000048275 -0.000020506 -0.000032247 0.000000216 -0.000004452 0.000016828 -0.000023596 -0.000002443 0.000002935 0.000007468 0.000003915 -0.000004891 0.000017505 0.000003885 -0.000005158 -0.000006491 -0.000006748 -0.000005327 0.000009745 0.000008857 -0.000008630 -0.000004088 -0.000020529 0.000008809 -0.000011705 0.000001662 -0.000017010 -0.000003818 0.000012472 -0.000004459 -0.000015796 0.000001001 -0.000007452 212.15929999999992 AuxInfo=1/0/N:17,9,10,11,7,8,12,16,4,14,6,15,13,5,3,2,1/E:(2,3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:41OOCCCC3CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s5;s6;s1s6;s12;s2s13;s14s15;s14;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000075175 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,9,10,11,7,8,12,16,4,14,6,15,13,5,3,2,1/E:(2,3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:41OOCCCC3CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s5;s6;s1s6;s12;s2s13;s14s15;s14;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23699.inp" -scrdir="/scratch/" chk=000075175-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 000075175 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 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 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 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 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 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| 0.000202 0.000040 0.154212 0.027044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.010000e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1310.0890957962 218 504 218 65 65 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 41 41 41 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 0 0 212.15929999999992 AuxInfo=1/0/N:17,9,10,11,7,8,12,16,4,14,6,15,13,5,3,2,1/E:(2,3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:41OOCCCC3CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s5;s6;s1s6;s12;s2s13;s14s15;s14;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.632586 0.000000 2.977177 4.957086 0.000000 3.082132 5.358609 1.577986 0.000000 3.912431 5.767567 2.786370 1.570451 0.000000 2.473060 3.699613 1.546553 2.611621 3.345352 0.000000 3.044389 5.219233 1.567325 2.513464 4.030879 2.514608 0.000000 4.507484 6.254036 1.553245 2.581633 3.415577 2.572102 2.490251 0.000000 4.695206 6.711104 4.016557 2.489826 1.558718 4.737413 4.940251 4.672260 0.000000 5.208126 6.850147 3.359590 2.619516 1.552913 3.967302 4.765156 3.269994 2.514813 0.000000 3.573323 4.803190 3.415719 2.596992 1.553126 3.248820 4.702849 4.273876 2.516682 2.525770 0.000000 3.730318 4.187255 2.596779 3.754660 4.167817 1.421320 3.619626 2.895745 5.689772 4.351073 3.912099 0.000000 1.408904 2.370531 2.590496 3.195883 3.869672 1.420587 3.081434 3.908430 5.034218 4.854198 3.378039 2.414717 0.000000 4.245758 3.766398 3.919794 4.964850 5.214142 2.502229 4.799286 4.306399 6.705753 5.440976 4.584677 1.417289 2.838792 0.000000 2.416101 1.420594 3.890793 4.533881 4.959767 2.463400 4.382190 5.027876 6.141813 5.838326 4.114722 2.771911 1.416025 2.428525 0.000000 3.723577 2.501709 4.428842 5.282396 5.554240 2.882796 5.108067 5.209506 6.903239 6.109340 4.673204 2.435870 2.467082 1.415909 1.404659 0.000000 5.765661 5.052343 5.146112 6.228598 6.330292 3.884403 6.068625 5.168956 7.858946 6.253731 5.706708 2.553723 4.358622 1.520117 3.830501 2.551882 0.000000 3.963717 6.378975 2.153929 1.111889 2.171185 3.517505 2.679326 2.695513 2.603097 2.873889 3.519041 4.593811 4.194465 5.895287 5.570831 6.306169 7.093154 0.000000 2.368959 4.841655 2.170529 1.106209 2.159808 2.872808 2.608856 3.495159 2.662181 3.530458 2.764924 4.207561 2.946321 5.254150 4.282950 5.280378 6.648587 1.775556 0.000000 2.321618 4.630276 2.217923 2.763109 4.249810 2.768968 1.101508 3.474318 4.994142 5.273402 4.714726 4.050365 2.789743 5.039156 4.064369 5.038876 6.435419 3.075087 2.390818 0.000000 3.612492 5.376075 2.210744 3.496690 4.933603 2.756702 1.105877 2.721865 5.970153 5.503349 5.491789 3.536403 3.381299 4.611941 4.470316 5.003524 5.755984 3.684318 3.655086 1.792660 0.000000 3.910545 6.251153 2.204175 2.722945 4.256854 3.485145 1.106847 2.707736 4.925660 4.890060 5.221296 4.540473 4.115235 5.803265 5.456302 6.187266 7.009996 2.415064 2.903667 1.792784 1.792150 0.000000 4.920354 6.425113 2.205222 3.543688 4.466542 2.854797 2.683064 1.106489 5.755522 4.307056 5.171352 2.870911 4.183646 4.177521 5.154110 5.174657 4.888199 3.669820 4.325110 3.718830 2.442954 2.986293 0.000000 5.100426 7.114705 2.178900 2.736658 3.624557 3.516350 2.724517 1.105534 4.594188 3.406294 4.788395 3.993484 4.745278 5.407377 5.970724 6.265227 6.261910 2.382250 3.670867 3.736670 3.088734 2.472153 1.784207 0.000000 5.010770 6.516381 2.235238 2.941056 3.248474 2.873750 3.493080 1.101311 4.603216 2.678147 4.001126 2.835869 4.253259 4.165595 5.221866 5.210635 4.830589 3.169268 3.961714 4.387079 3.741521 3.753299 1.787841 1.779831 0.000000 4.254988 6.328431 4.246746 2.703303 2.211754 4.875027 4.922164 5.190303 1.106630 3.495445 2.791489 5.995496 4.880095 6.933414 5.974618 6.920488 8.209715 2.897491 2.401064 4.734621 5.995454 4.945010 6.216845 5.148275 5.292742 0.000000 5.343460 7.558161 4.244481 2.752748 2.214324 5.255954 5.007355 4.669190 1.107021 2.761363 3.497957 6.215012 5.712231 7.362640 6.928144 7.677139 8.485631 2.390867 3.067948 5.179348 6.042954 4.749593 5.756363 4.330724 4.675375 1.789741 0.000000 5.491300 7.241691 4.927172 3.478682 2.207614 5.482273 5.975009 5.481843 1.106761 2.763576 2.734475 6.286435 5.746789 7.190273 6.708293 7.380063 8.242480 3.652415 3.670791 6.032462 6.975053 6.002372 6.572431 5.449301 5.229585 1.790043 1.790351 0.000000 5.738273 7.612118 3.497351 2.809110 2.213641 4.448073 4.715711 3.084706 2.845941 1.106343 3.505122 4.871027 5.461511 6.098189 6.568398 6.860937 6.881988 2.633304 3.814770 5.356398 5.441618 4.604781 4.123035 2.873775 2.605463 3.851162 2.643058 3.233276 0.000000 5.983635 7.465762 4.428015 3.557692 2.192863 4.901037 5.833371 4.357136 2.669630 1.107406 2.813026 5.201220 5.664400 6.145438 6.531351 6.761972 6.857258 3.791497 4.332784 6.272463 6.595410 5.945971 5.370754 4.461755 3.675273 3.712978 2.976871 2.452564 1.789214 0.000000 5.232421 6.573742 3.232738 3.007463 2.214130 3.550854 4.756541 2.931187 3.493026 1.104542 2.730906 3.595727 4.587738 4.627478 5.422276 5.460674 5.283411 3.442130 3.959651 5.354254 5.309918 5.045338 3.816530 3.352269 2.081634 4.373372 3.822818 3.735059 1.792575 1.780744 0.000000 4.580331 5.553878 4.459943 3.548154 2.194608 4.290084 5.781422 5.156964 2.711021 2.774420 1.107576 4.778896 4.397182 5.318614 4.959754 5.402297 6.279540 4.334284 3.733734 5.802265 6.577979 6.239294 6.082803 5.613194 4.725325 3.086164 3.730251 2.458714 3.816887 2.605697 3.055990 0.000000 2.896235 4.140948 3.644573 2.795267 2.205371 3.362274 4.658202 4.806483 2.798857 3.501727 1.105667 4.253005 3.040710 4.802930 3.741855 4.578611 6.076796 3.762026 2.508323 4.411386 5.482768 5.236039 5.643054 5.316292 4.745398 2.618370 3.828725 3.125135 4.376020 3.824644 3.763430 1.792147 0.000000 3.553262 4.372021 3.228544 2.940404 2.212854 2.667221 4.621563 3.970067 3.498461 2.774321 1.103124 3.013539 2.929433 3.562686 3.466392 3.767224 4.618899 3.950014 3.244726 4.731943 5.223990 5.296413 4.715779 4.699994 3.597958 3.828440 4.377411 3.743058 3.776797 3.184015 2.519169 1.787584 1.786519 0.000000 4.630172 5.281009 2.788317 3.993826 4.349899 2.169674 3.880203 2.460113 5.893558 4.164241 4.361418 1.093871 3.409319 2.155645 3.865606 3.415955 2.723895 4.650230 4.675981 4.553223 3.725563 4.626820 2.304472 3.542717 2.184831 6.366205 6.279515 6.467779 4.525584 5.029467 3.281572 5.148777 4.905931 3.497660 0.000000 4.595488 2.780559 5.526635 6.346759 6.533995 3.980623 6.162047 6.274089 7.847750 7.066896 5.521275 3.438979 3.460157 2.188062 2.179647 1.097888 2.772346 7.385895 6.298987 6.038303 6.003275 7.251569 6.188173 7.341712 6.226776 7.834777 8.671834 8.252008 7.865725 7.641282 6.386680 6.135211 5.381662 4.610295 4.329981 0.000000 6.242352 5.576415 5.508567 6.398289 6.231175 4.329831 6.635396 5.442709 7.733301 5.984060 5.530224 3.019630 4.861781 2.183139 4.380492 3.155612 1.107589 7.267319 6.894267 7.035132 6.455957 7.521839 5.318059 6.503046 4.893379 8.176764 8.391184 7.977527 6.682123 6.433790 4.970688 5.926385 6.032729 4.430616 3.043058 3.325989 0.000000 6.259976 5.096147 6.032283 7.123080 7.254196 4.669354 6.824702 6.170668 8.754359 7.278781 6.505428 3.452684 4.888155 2.183404 4.077137 2.686436 1.104331 8.027391 7.434507 7.083356 6.445299 7.819064 5.833691 7.269380 5.902338 9.025291 9.432843 9.127210 7.943763 7.856219 6.333648 7.055861 6.756656 5.423757 3.760065 2.469630 1.781932 0.000000 6.263296 5.840333 5.201694 6.437569 6.668126 4.153451 6.032012 4.942697 8.224515 6.443056 6.280001 2.760269 4.868476 2.180495 4.554038 3.389584 1.104885 7.178653 6.965062 6.547702 5.581634 6.893956 4.470431 5.991522 4.629352 8.643802 8.729904 8.671738 6.916050 7.120752 5.432366 6.905857 6.726203 5.224255 2.559525 3.708829 1.779962 1.784803 0.000000 0.995076 2.038898 3.956115 4.017827 4.695113 3.271071 3.954549 5.470636 5.369100 6.031546 4.122834 4.369964 1.956431 4.609007 2.386938 3.790405 6.103115 4.901838 3.225612 3.130373 4.423230 4.818814 5.833162 6.091960 5.936071 4.810199 6.094793 6.074941 6.634761 6.724345 6.045900 5.020815 3.282898 4.097360 5.357937 4.477406 6.597115 6.446005 6.705994 0.000000 3.617818 0.986035 5.812740 6.269048 6.582845 4.456081 6.114449 7.025073 7.554563 7.585725 5.504439 4.702343 3.229207 3.996255 2.008703 2.597483 5.073172 7.309537 5.797387 5.564392 6.182020 7.169370 7.130355 7.939610 7.217515 7.196499 8.439706 8.011674 8.395901 8.147721 7.231006 6.155480 4.888433 4.985649 5.782721 2.461185 5.585544 4.913025 5.935556 2.995190 0.000000 C15H24O2 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 0 0 212.15929999999992 AuxInfo=1/0/N:17,9,10,11,7,8,12,16,4,14,6,15,13,5,3,2,1/E:(2,3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:41OOCCCC3CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s5;s6;s1s6;s12;s2s13;s14s15;s14;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6059893 0.3356697 0.3046459 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= 11325 NPrTT= 56374 LenC2= 10579 LenP2D= 34505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.59D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 215 215 215 215 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -735.010844670762 -735.128879079300 -0.118034408538 -735.422925922980 -0.294046843680 -735.439904723832 -0.016978800852 -735.453599494689 -0.013694770857 -735.454692910842 -0.001093416153 -735.454730844764 -0.000037933922 -735.454738135596 -0.000007290832 -735.454886948031 -0.000148812435 -735.454887384440 -0.000000436409 -735.454887478588 -0.000000094149 -735.454887640709 -0.000000162121 -735.454887650595 -0.000000009886 -735.454887651051 -0.000000000456 -735.454887651197 -0.000000000145 -735.454887651202 -0.000000000006 -735.454887651 16 7.315728371236e+02 -4.332388151418e+03 1.555271330847e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 402653184 MDV= 117564741 LenX= 117564741 LenY= 117516776 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= 23871 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187748. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 2.98D+02 9.94D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 7.97D+01 1.97D+00. 123 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 2.16D-01 4.91D-02. 123 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 4.86D-05 4.87D-04. 57 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 4.37D-09 8.68D-06. 3 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 4.09D-13 6.72D-08. 2 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 5.00D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 554 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.020 -1.619 174.789 18.927 -1.876 139.651 312.242 -2.569 342.611 52.957 -10.884 225.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3368.700S 2017-06-10T13:19:54.000+02:00 -18.80511 -18.77998 -9.96377 -9.95408 -9.90962 -9.90938 -9.90703 -9.90482 -9.89755 -9.89022 -9.88971 -9.87099 -9.87092 -9.86654 -9.86652 -9.86395 -9.85952 -0.98430 -0.95132 -0.77677 -0.73784 -0.71073 -0.68884 -0.66046 -0.61897 -0.60813 -0.59677 -0.59406 -0.58787 -0.57259 -0.53549 -0.50069 -0.48643 -0.47021 -0.44832 -0.42976 -0.40359 -0.39616 -0.38783 -0.38428 -0.37683 -0.36970 -0.36133 -0.35953 -0.35606 -0.34219 -0.33467 -0.33215 -0.32694 -0.31948 -0.31807 -0.31507 -0.30543 -0.30349 -0.30204 -0.29396 -0.29094 -0.27609 -0.27059 -0.26593 -0.25600 -0.25056 -0.24642 -0.20203 -0.17688 -0.02673 -0.01711 0.01253 0.06724 0.07662 0.10019 0.10132 0.10623 0.11008 0.11544 0.12378 0.12652 0.13712 0.13834 0.14209 0.14617 0.15175 0.15773 0.16266 0.16380 0.16621 0.17284 0.17686 0.18024 0.18398 0.18602 0.19148 0.19759 0.20369 0.20700 0.21303 0.21951 0.22479 0.23636 0.23872 0.24892 0.25229 0.26213 0.26403 0.26702 0.27088 0.27923 0.28235 0.28987 0.29591 0.29922 0.30661 0.31264 0.32537 0.33008 0.34346 0.35026 0.36038 0.37114 0.37411 0.38394 0.38736 0.39781 0.39990 0.40973 0.41244 0.42690 0.42812 0.43821 0.44041 0.44687 0.45405 0.46660 0.46816 0.48538 0.48906 0.50306 0.51623 0.52694 0.53589 0.53722 0.56414 0.58182 0.59099 0.59981 0.60465 0.62706 0.64353 0.64967 0.67992 0.68987 0.71344 0.72199 0.73108 0.76300 0.78331 0.79116 0.81467 0.84663 0.87027 0.88140 0.89602 0.92591 0.92788 0.96789 0.97483 0.98876 0.99727 1.01424 1.03427 1.05130 1.05680 1.06628 1.08117 1.08534 1.09455 1.09718 1.11922 1.12496 1.13174 1.15036 1.15925 1.16754 1.18357 1.19466 1.20198 1.22260 1.25264 1.26803 1.28494 1.28765 1.30807 1.32077 1.33221 1.35701 1.37819 1.41781 1.49394 1.52528 1.70769 1.83848 22.33476 22.53644 22.56161 22.60485 22.63475 22.63989 22.65066 22.66866 22.67147 22.67842 22.71061 22.72193 22.73305 22.75385 22.81705 41.50307 41.56631 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 40 41 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 H H -0.464503 -0.506268 0.145989 -0.397142 0.291625 0.403677 -0.745152 -0.774265 -0.725258 -0.722884 -0.715880 -0.593990 -0.020543 0.510272 0.172235 -0.584835 -0.826445 0.173484 0.232168 0.266519 0.210965 0.201819 0.213459 0.213467 0.226948 0.213153 0.207266 0.208019 0.207906 0.203458 0.208337 0.196454 0.217307 0.232515 0.255696 0.226947 0.233152 0.217856 0.227185 0.385314 0.373972 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 -0.079189 -0.132296 0.145989 0.008511 0.291625 0.403677 -0.065849 -0.120391 -0.096821 -0.103183 -0.069603 -0.338294 -0.020543 0.510272 0.172235 -0.357888 -0.148252 0.00000 -1.03675259e+00 -1.45478750e-02 -4.50541262e-01 1.92019893e+02 -1.61893316e+00 1.74788866e+02 1.89267474e+01 -1.87620958e+00 1.39650704e+02 -15.5137 -9.0383 -0.0008 -0.0008 -0.0004 6.5744 15.9420 23.8958 47.2450 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9139 22.4835 47.1688 63.0693 122.3399 168.5057 175.6185 181.8962 215.1201 222.1237 232.8311 244.8833 246.7859 248.2924 260.2531 275.6822 290.2181 291.5032 318.0842 326.1159 346.0405 347.9211 365.0990 379.0804 391.8089 413.8273 441.5567 455.0160 502.3178 504.4576 513.7905 552.9868 579.4802 605.7906 616.3362 732.4745 744.2596 756.8413 805.3394 819.1413 864.0618 877.4053 889.8699 917.7870 923.9044 927.1614 939.6217 946.8424 958.9502 979.1324 1004.7761 1008.4104 1024.2095 1033.4982 1044.1117 1089.6707 1122.1662 1140.8093 1155.2912 1185.4881 1197.2592 1216.2227 1221.3661 1249.9732 1253.4223 1287.6132 1326.7506 1337.0333 1348.7962 1368.8838 1372.3109 1376.1619 1395.9877 1397.7760 1400.1403 1402.3124 1419.2060 1449.7126 1455.7322 1462.6315 1464.5665 1467.9322 1471.9776 1476.4301 1478.8574 1480.7798 1484.8853 1490.5112 1496.7085 1505.6725 1511.0933 1603.9376 1625.7428 2951.1639 2961.1189 2966.4785 2971.8776 2972.6297 2975.0841 2981.9001 3037.9795 3051.6100 3053.9471 3056.7271 3059.2559 3061.2421 3065.3069 3068.0163 3074.2752 3079.2500 3086.6745 3102.1743 3106.6185 3115.0577 3152.6820 3495.1490 3630.5393 2.7924 1.0433 3.6485 4.3863 3.9729 2.5130 3.2998 3.3460 1.0873 3.8579 2.6090 1.1047 1.0950 1.9642 1.4803 2.0515 2.1348 1.2169 3.2446 1.9481 2.2950 2.7726 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