Gaussian 09 GINC-KIMIK2026 CBGUSER 000103461 EM64L-G09RevD.01 29-Jul-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 196.15989999999994 0 1 AuxInfo=1/0/N:14,16,9,7,5,6,3,4,11,13,10,12,8,15,2,1/E:(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:38OCCCCCCC3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s2;s8;s8;s11;s10;s10;s1s12s13;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s13;s14;s14;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14661.inp" -scrdir="/scratch/" chk=000103461.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 16 16 16 15 38 3 4 8 9 5 17 18 6 19 20 7 21 22 7 23 24 25 26 10 11 27 28 29 13 14 12 30 15 16 15 31 32 33 34 35 36 37 1.3625 0.9697 1.5588 1.5581 1.5444 1.5464 1.5318 1.0972 1.0999 1.5297 1.1004 1.0863 1.5244 1.0906 1.0971 1.5242 1.0962 1.0962 1.0972 1.0959 1.3921 1.392 1.0984 1.0961 1.0961 1.3948 1.4934 1.3949 1.0808 1.3948 1.4932 1.3948 1.0874 1.0808 1.0953 1.0995 1.0951 1.0956 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 3 3 3 4 4 8 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 7 7 23 5 5 5 6 6 25 2 2 10 2 2 2 27 27 28 8 8 13 8 8 12 11 11 15 10 10 15 10 10 10 32 32 33 1 1 12 12 12 12 35 35 36 1 2 2 2 2 2 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 38 4 8 9 8 9 9 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 10 11 11 27 28 29 28 29 29 13 14 14 12 30 30 15 16 16 15 31 31 32 33 34 33 34 34 12 13 13 35 36 37 36 37 37 111.0954 106.3664 114.7229 107.6838 112.7432 108.4423 106.6514 113.4407 111.4983 108.9384 110.0877 107.2518 105.1954 112.7852 108.347 115.388 107.3396 108.1431 104.2192 111.773 114.1375 108.5085 108.0514 108.6584 105.41 111.3412 109.418 110.1461 109.1485 109.9325 106.7381 111.8506 109.2134 109.866 109.2172 109.8677 106.6848 120.7335 118.8563 120.4102 110.5691 113.0168 114.7146 104.0984 104.1984 109.3619 119.7956 121.1605 119.044 119.7851 123.4605 116.5319 120.0084 119.2664 120.7251 120.0015 120.4907 119.5076 119.5357 109.8652 108.2356 110.1383 102.8055 105.0818 120.7491 119.2516 119.9993 110.6045 111.8743 110.5812 106.942 109.6203 107.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 D105 D106 D107 38 38 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 4 4 9 9 3 3 3 4 4 4 8 8 8 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 2 2 11 11 2 2 10 10 8 8 14 14 8 8 8 13 13 13 8 8 30 30 11 11 16 16 11 11 11 15 15 15 10 10 31 31 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 15 15 15 15 12 13 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 10 11 10 11 10 11 27 28 29 27 28 29 27 28 29 7 21 22 7 21 22 7 21 22 7 23 24 7 23 24 7 23 24 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 13 14 13 14 12 30 12 30 15 31 15 31 32 33 34 32 33 34 15 16 15 16 1 13 1 13 35 36 37 35 36 37 1 12 1 12 0.512 -179.5081 -55.8684 179.1634 63.5064 69.4983 -55.4699 -171.1269 -171.9528 63.079 -52.578 57.0376 -61.6398 -177.9886 -69.5287 171.794 55.4452 172.6109 53.9335 -62.4153 179.9667 -0.0093 -58.0699 121.9541 60.8386 -119.1374 0.5446 116.7823 -116.9145 -114.1693 2.0684 128.3716 124.1552 -119.6071 6.6961 55.278 -67.7214 175.08 -178.9985 58.0021 -59.1965 -65.057 171.9436 54.745 -57.7456 -178.4852 64.4763 61.5175 -59.2221 -176.2606 173.4244 52.6849 -64.3537 -52.2828 68.7341 -174.5734 74.1099 -164.8732 -48.1807 -171.9967 -50.9798 65.7127 53.5459 -67.4688 175.8355 174.4435 53.4288 -63.2669 -68.7993 170.186 53.4903 -179.9698 0.0331 0.0058 -179.9913 179.9713 5.5845 -0.0047 -174.3915 -0.0034 -179.8203 179.9938 0.1769 -34.9496 93.7666 -152.0078 145.0533 -86.2306 27.9951 0.0013 -179.93 174.7683 -5.1631 179.9808 0.001 -0.0889 179.9314 -119.8431 -0.7381 118.5313 60.2261 179.3311 -61.3995 -179.98 0.0 -0.1613 179.8187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 9321 LenP2D= 31087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.04D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00211 0.00459 0.00560 0.00593 0.00812 0.01230 0.01595 0.01705 0.01782 0.02078 0.02102 0.02132 0.02152 0.02166 0.02177 0.02223 0.02583 0.02846 0.03760 0.04000 0.04120 0.04765 0.04828 0.04904 0.05289 0.05424 0.05536 0.05619 0.05705 0.06113 0.06483 0.06927 0.07034 0.07261 0.07280 0.07493 0.08005 0.08073 0.08097 0.08315 0.08388 0.08682 0.09293 0.12030 0.12552 0.13365 0.15031 0.15611 0.15836 0.15958 0.15978 0.15997 0.16000 0.16030 0.16051 0.16093 0.16157 0.16466 0.17162 0.17710 0.20832 0.22754 0.23473 0.24776 0.24968 0.25020 0.25709 0.26130 0.26757 0.28158 0.29061 0.29211 0.29399 0.30233 0.32795 0.33185 0.33493 0.33593 0.33699 0.33742 0.33909 0.33957 0.34015 0.34054 0.34099 0.34115 0.34131 0.34190 0.34219 0.34260 0.34286 0.34413 0.34938 0.35086 0.35143 0.35785 0.36138 0.36627 0.42048 0.45568 0.45656 0.46159 0.46799 0.47464 0.50767 0.53414 0.65299 RFO step: Lambda=-1.44828029D-08. 1 2 0.00107955 0.00000053 0.00000041 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 A71 A72 A73 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 D104 D105 D106 D107 2.66710 1.86942 2.96317 2.96030 2.95232 2.94714 2.92726 2.09263 2.09783 2.92156 2.09985 2.07897 2.92393 2.09148 2.09404 2.92313 2.09341 2.09519 2.09799 2.09287 2.72005 2.68695 2.09252 2.08676 2.08972 2.67821 2.88398 2.67030 2.06612 2.67635 2.87087 2.65721 2.06969 2.08431 2.09054 2.08560 2.09660 2.08377 2.09638 1.92931 1.82844 1.97202 1.87124 1.99310 1.91139 1.88368 1.99358 1.93861 1.85870 1.93388 1.88983 1.84046 1.97320 1.86484 1.94927 1.89325 1.92808 1.84892 1.94455 1.92003 1.91219 1.89993 1.92076 1.86466 1.93153 1.91773 1.91209 1.92133 1.91319 1.86686 1.93547 1.90848 1.92233 1.90145 1.92929 1.86528 2.17082 2.07446 2.03451 1.92809 1.95730 1.92810 1.88262 1.88825 1.87713 2.07933 2.19370 2.01015 2.17837 2.07635 2.02844 2.04211 2.12746 2.11361 2.13380 2.09340 2.05597 1.97294 1.95013 1.91699 1.87467 1.87561 1.86899 2.14383 2.04131 2.09799 1.95991 1.93130 1.95927 1.86414 1.87901 1.86499 -0.00778 -3.13812 -0.99414 3.08627 1.09097 1.18585 -1.01692 -3.01223 -3.02420 1.05622 -0.93909 1.02859 -1.05284 -3.06717 -1.13801 3.06373 1.04941 3.03073 0.94929 -1.06504 -2.92801 0.30523 -0.84045 2.39280 1.28927 -1.76067 1.02092 3.12166 -1.06774 -0.95357 1.14718 -3.04222 -3.13292 -1.03217 1.06161 0.97856 -1.13012 3.10818 -3.09939 1.07512 -0.96977 -1.08894 3.08557 1.04068 -1.05194 3.10577 1.05963 1.01304 -1.11243 3.12460 3.03244 0.90697 -1.13918 -0.90995 1.18718 -3.05122 1.21046 -2.97561 -0.93081 -3.03460 -0.93748 1.10731 0.94682 -1.15448 3.08406 3.07017 0.96887 -1.07578 -1.16409 3.01779 0.97315 -3.07281 0.06597 -0.02096 3.11782 3.07340 -0.06095 0.01637 -3.11798 0.00785 -3.14049 -3.13122 0.00363 -0.79341 1.32376 -2.88795 2.34547 -1.82054 0.25093 0.00242 -3.14019 3.13695 -0.00566 3.13655 -0.01664 -0.00403 3.12596 -2.08037 0.00086 2.08274 1.06017 3.14139 -1.05991 -3.14071 0.01182 0.00750 -3.12316 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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-0.00015 0.00018 0.00021 0.00018 0.00020 0.00023 0.00020 0.00020 0.00023 0.00020 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00005 0.00001 -0.00005 0.00015 0.00019 0.00014 0.00015 0.00018 0.00014 0.00002 -0.00001 0.00003 0.00001 0.00008 -0.00003 0.00011 0.00000 -0.00017 -0.00015 -0.00016 -0.00020 -0.00018 -0.00019 -0.00009 0.00002 -0.00003 0.00007 0.00000 -0.00001 0.00006 0.00001 -0.00005 0.00007 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00006 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00007 0.00006 -0.00002 -0.00001 0.00001 0.00001 -0.00006 0.00012 0.00005 -0.00023 -0.00013 0.00001 0.00016 0.00026 -0.00017 -0.00005 0.00007 -0.00018 0.00005 0.00005 0.00010 -0.00004 -0.00001 -0.00021 0.00013 -0.00010 0.00013 -0.00007 -0.00009 0.00012 0.00001 0.00009 -0.00010 0.00001 0.00008 -0.00007 -0.00001 -0.00014 0.00002 0.00007 0.00010 -0.00003 -0.00001 -0.00008 0.00008 0.00001 -0.00009 0.00004 0.00006 -0.00012 0.00010 0.00001 -0.00002 0.00009 -0.00008 0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00004 0.00015 -0.00016 -0.00001 -0.00003 0.00009 -0.00003 0.00000 -0.00002 0.00003 -0.00003 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00009 0.00012 0.00051 0.00035 0.00040 0.00046 0.00030 0.00035 0.00055 0.00038 0.00043 -0.00061 -0.00069 -0.00088 -0.00068 -0.00076 -0.00096 -0.00080 -0.00089 -0.00108 -0.00099 -0.00106 -0.00089 -0.00096 -0.00085 -0.00091 -0.00015 -0.00034 -0.00026 -0.00018 -0.00036 -0.00029 -0.00013 -0.00031 -0.00023 -0.00011 -0.00002 -0.00007 -0.00008 0.00001 -0.00003 -0.00008 0.00001 -0.00004 0.00004 -0.00005 0.00002 0.00019 0.00009 0.00016 0.00023 0.00014 0.00021 -0.00027 -0.00023 -0.00019 -0.00023 -0.00019 -0.00014 -0.00021 -0.00016 -0.00012 0.00042 0.00042 0.00039 0.00040 0.00041 0.00038 0.00039 0.00040 0.00037 0.00013 0.00029 0.00019 0.00036 -0.00007 -0.00020 -0.00013 -0.00026 -0.00005 -0.00010 -0.00020 -0.00025 0.00115 0.00110 0.00095 0.00131 0.00126 0.00111 -0.00009 -0.00012 0.00004 0.00001 0.00027 0.00024 0.00030 0.00027 -0.00085 -0.00084 -0.00084 -0.00088 -0.00087 -0.00087 -0.00020 -0.00017 -0.00016 -0.00013 2.66710 1.86941 2.96323 2.96030 2.95228 2.94721 2.92727 2.09263 2.09783 2.92158 2.09985 2.07896 2.92390 2.09149 2.09404 2.92307 2.09341 2.09521 2.09799 2.09287 2.72006 2.68695 2.09252 2.08679 2.08967 2.67820 2.88396 2.67028 2.06610 2.67635 2.87085 2.65718 2.06970 2.08424 2.09060 2.08558 2.09660 2.08377 2.09638 1.92924 1.82856 1.97208 1.87101 1.99297 1.91140 1.88384 1.99384 1.93844 1.85865 1.93396 1.88965 1.84051 1.97325 1.86494 1.94922 1.89324 1.92787 1.84906 1.94445 1.92016 1.91213 1.89984 1.92088 1.86467 1.93162 1.91762 1.91210 1.92141 1.91312 1.86685 1.93533 1.90850 1.92240 1.90154 1.92925 1.86528 2.17074 2.07454 2.03452 1.92801 1.95734 1.92816 1.88250 1.88835 1.87714 2.07931 2.19380 2.01008 2.17838 2.07631 2.02847 2.04208 2.12748 2.11362 2.13380 2.09343 2.05593 1.97309 1.94997 1.91697 1.87464 1.87570 1.86895 2.14383 2.04128 2.09802 1.95988 1.93130 1.95930 1.86416 1.87900 1.86498 -0.00769 -3.13801 -0.99363 3.08662 1.09137 1.18631 -1.01663 -3.01188 -3.02365 1.05660 -0.93866 1.02799 -1.05353 -3.06806 -1.13869 3.06297 1.04845 3.02992 0.94840 -1.06612 -2.92900 0.30418 -0.84134 2.39184 1.28842 -1.76159 1.02076 3.12132 -1.06800 -0.95375 1.14681 -3.04251 -3.13305 -1.03249 1.06138 0.97844 -1.13014 3.10810 -3.09947 1.07513 -0.96981 -1.08902 3.08558 1.04064 -1.05190 3.10572 1.05965 1.01322 -1.11234 3.12477 3.03267 0.90711 -1.13897 -0.91022 1.18695 -3.05140 1.21023 -2.97579 -0.93096 -3.03481 -0.93764 1.10719 0.94724 -1.15406 3.08445 3.07058 0.96927 -1.07540 -1.16370 3.01819 0.97351 -3.07268 0.06627 -0.02076 3.11819 3.07333 -0.06115 0.01624 -3.11824 0.00780 -3.14059 -3.13143 0.00338 -0.79226 1.32486 -2.88700 2.34678 -1.81928 0.25204 0.00233 -3.14030 3.13699 -0.00565 3.13682 -0.01640 -0.00374 3.12623 -2.08122 0.00001 2.08190 1.05929 3.14052 -1.06078 -3.14091 0.01165 0.00734 -3.12329 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.005266 0.001080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.211217e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 16 16 16 15 38 3 4 8 9 5 17 18 6 19 20 7 21 22 7 23 24 25 26 10 11 27 28 29 13 14 12 30 15 16 15 31 32 33 34 35 36 37 1.4114 0.9893 1.568 1.5665 1.5623 1.5596 1.549 1.1074 1.1101 1.546 1.1112 1.1001 1.5473 1.1068 1.1081 1.5469 1.1078 1.1087 1.1102 1.1075 1.4394 1.4219 1.1073 1.1043 1.1058 1.4172 1.5261 1.4131 1.0933 1.4163 1.5192 1.4061 1.0952 1.103 1.1063 1.1036 1.1095 1.1027 1.1094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 3 3 3 4 4 8 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 7 7 23 5 5 5 6 6 25 2 2 10 2 2 2 27 27 28 8 8 13 8 8 12 11 11 15 10 10 15 10 10 10 32 32 33 1 1 12 12 12 12 35 35 36 1 2 2 2 2 2 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 38 4 8 9 8 9 9 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 10 11 11 27 28 29 28 29 29 13 14 14 12 30 30 15 16 16 15 31 31 32 33 34 33 34 34 12 13 13 35 36 37 36 37 37 110.5411 104.7621 112.9886 107.2142 114.196 109.5145 107.9271 114.224 111.0739 106.4959 110.8033 108.2793 105.4505 113.056 106.8477 111.6848 108.475 110.4707 105.9355 111.4144 110.0094 109.5605 108.8581 110.0513 106.8374 110.6683 109.8776 109.5547 110.0843 109.6179 106.9632 110.8943 109.3481 110.1414 108.945 110.5399 106.8728 124.3788 118.8577 116.569 110.4716 112.1452 110.4722 107.8661 108.1886 107.5517 119.1366 125.69 115.1733 124.8114 118.9663 116.2211 117.0042 121.8947 121.1011 122.2577 119.9429 117.7984 113.0411 111.7342 109.8352 107.4108 107.4648 107.085 122.8326 116.9582 120.206 112.2945 110.6554 112.2582 106.8071 107.6593 106.856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D103 D104 D105 D106 38 38 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 4 4 9 9 3 3 3 4 4 4 8 8 8 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 2 2 11 11 2 2 10 10 8 8 14 14 8 8 8 13 13 13 8 8 30 30 11 11 16 16 11 11 11 15 15 15 10 10 31 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 15 15 15 12 13 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 10 11 10 11 10 11 27 28 29 27 28 29 27 28 29 7 21 22 7 21 22 7 21 22 7 23 24 7 23 24 7 23 24 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 13 14 13 14 12 30 12 30 15 31 15 31 32 33 34 32 33 34 15 16 15 16 1 13 1 13 35 36 37 35 36 37 1 12 1 -0.4456 -179.8013 -56.9598 176.8305 62.508 67.9442 -58.2654 -172.5879 -173.2736 60.5167 -53.8058 58.9341 -60.3235 -175.736 -65.2033 175.5391 60.1266 173.6478 54.3902 -61.0222 -167.7628 17.4885 -48.1542 137.0971 73.8696 -100.8792 58.4943 178.8581 -61.1768 -54.6355 65.7283 -174.3066 -179.503 -59.1392 60.8258 56.0671 -64.7511 178.0853 -177.5821 61.5997 -55.5639 -62.3917 176.7901 59.6265 -60.2717 177.9477 60.7121 58.0428 -63.7377 179.0267 173.7461 51.9655 -65.2701 -52.136 68.0202 -174.8218 69.3541 -170.4896 -53.3317 -173.87 -53.7138 63.4441 54.249 -66.147 176.7035 175.908 55.512 -61.6375 -66.6973 172.9067 55.7572 -176.0588 3.7801 -1.2007 178.6382 176.0931 -3.4919 0.9378 -178.6472 0.4497 -179.9369 -179.4057 0.2077 -45.4589 75.8461 -165.4673 134.3856 -104.3094 14.3772 0.1389 -179.9194 179.7342 -0.3241 179.7112 -0.9534 -0.231 179.1044 -119.1962 0.0491 119.3324 60.7432 179.9885 -60.7283 -179.9492 0.6773 0.4295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:14,16,9,7,5,6,3,4,11,13,10,12,8,15,2,1/E:(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:38OCCCCCCC3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s2;s8;s8;s11;s10;s10;s1s12s13;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s13;s14;s14;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.690681 0.000000 6.487830 1.558797 0.000000 6.461163 1.558140 2.495282 0.000000 6.639113 2.583774 1.531783 2.941051 0.000000 6.579739 2.571785 2.939007 1.529736 2.525208 0.000000 7.237994 3.021082 2.530333 2.521970 1.524435 1.524200 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4.293623 3.284705 0.000000 2.573053 4.829416 6.062856 5.282063 6.420254 5.612851 6.685675 3.459568 5.304684 2.181206 3.860669 3.423734 1.095234 2.648566 2.147832 4.703320 6.245273 6.947423 6.320489 4.861362 5.823923 7.434403 6.210281 4.815488 7.565554 7.133510 6.344036 4.840188 5.484367 4.953348 0.000000 5.691390 3.041491 4.607308 2.981529 5.444039 4.088795 5.366887 2.925520 2.940655 2.205282 4.264283 4.972284 3.324697 1.102969 4.566196 6.470170 5.135080 4.994793 3.651047 2.168728 5.491937 6.492611 4.495364 4.004532 5.802470 6.196288 3.622375 2.113300 3.678212 5.040702 3.553971 0.000000 5.451452 3.449360 4.867716 2.910413 5.196884 3.332662 4.802172 3.088478 4.072567 2.191638 4.358757 4.937032 3.130069 1.106264 4.406431 6.435438 5.574629 5.395741 3.825211 2.087215 5.080723 6.301752 3.545331 2.943390 5.411072 5.379841 4.731718 3.585160 4.873070 5.202681 3.251287 1.780608 0.000000 4.732232 4.262950 5.778656 4.256762 6.354727 4.926301 6.280703 3.507667 4.455897 2.165678 4.585120 4.809395 2.531890 1.103649 3.932398 6.290147 6.224598 6.385468 5.134385 3.463073 6.111076 7.445235 5.284851 4.451081 6.927642 6.906359 5.292154 3.693754 4.987744 5.581021 2.230085 1.779115 1.777430 0.000000 2.986276 5.831447 5.826641 6.885313 5.613299 6.684701 6.656356 4.562247 6.719417 4.929894 3.303481 2.194940 4.235250 6.413611 2.906096 1.109475 5.412861 6.915444 7.786161 7.297626 4.604574 6.026969 7.652707 5.912753 7.650901 6.761064 7.670150 7.081626 6.361936 3.488915 4.977814 7.100724 6.811684 6.737920 0.000000 4.051530 5.034511 4.729747 6.311521 4.742714 6.318974 6.060416 4.081879 5.759573 4.889285 2.660078 2.169267 4.615945 6.409352 3.464956 1.102682 4.070846 5.737649 7.040655 6.892938 3.926438 4.996395 7.388241 5.802608 6.907333 6.343848 6.603974 6.319041 5.234441 2.348819 5.570503 6.854493 6.890051 6.929806 1.776045 0.000000 2.988462 5.802770 5.906544 7.108512 6.145900 7.290997 7.345236 4.561624 6.287938 4.920347 3.303763 2.194396 4.226488 6.396162 2.905381 1.109354 5.276845 6.923875 7.934270 7.459424 5.323685 6.572888 8.325016 6.654599 8.231486 7.690161 7.267878 6.584541 5.692406 3.487036 4.964049 6.897807 7.050743 6.648051 1.791185 1.776511 0.000000 0.989253 6.282503 6.822859 7.256795 6.914420 7.298976 7.737888 4.755702 6.915661 4.453429 3.933935 2.540090 3.239068 5.722292 1.987556 2.471216 6.528372 7.898738 8.264588 7.327497 5.985616 7.591398 8.167542 6.422172 8.746068 7.974675 7.996389 6.913309 6.610243 4.632157 3.544296 6.496795 6.286795 5.662980 2.336904 3.570369 2.347954 0.000000 0.8071696 0.3685560 0.3146072 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= 201 202 202 202 202 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 9870 NPrTT= 49230 LenC2= 9288 LenP2D= 30857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.18D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -658.690078197467 -658.804174392247 -0.114096194781 -659.069398237293 -0.265223845045 -659.075501076007 -0.006102838714 -659.096102642789 -0.020601566782 -659.096843834186 -0.000741191397 -659.096875034288 -0.000031200103 -659.096883084627 -0.000008050338 -659.097001044354 -0.000117959727 -659.097001480333 -0.000000435979 -659.097001578152 -0.000000097819 -659.097001720115 -0.000000141963 -659.097001725229 -0.000000005115 -659.097001725523 -0.000000000294 -659.097001725549 -0.000000000025 -659.097001725547 0.000000000002 -659.097001726 16 6.567147097983e+02 -3.866677967852e+03 1.383769406431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.45629777e-01 5.93826518e-01 2.11189014e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 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 0.029290107 -0.015625675 -0.011382942 -0.000594621 -0.011394834 0.005213726 0.008172329 0.001422400 -0.007846072 -0.006693200 0.008966326 -0.004668275 -0.008512461 0.008025256 0.001231987 -0.000748981 -0.000639201 -0.002322781 -0.003190650 0.002128906 -0.004131568 -0.039510004 0.018760945 0.004066526 -0.010775568 -0.001776815 0.020723094 -0.003621939 -0.009266210 0.001594116 0.015242128 -0.003923264 0.002242015 -0.006885875 0.016180460 0.006309233 0.007612495 -0.005704486 -0.002997327 0.022475974 -0.025019466 -0.011145511 -0.017342328 -0.004802672 0.000632192 0.003769885 0.003838586 0.000951671 0.005515941 0.000425656 0.005619210 -0.004576516 -0.004970356 0.000691881 -0.006268975 0.000089107 0.005865713 0.008245538 -0.007566025 0.001030283 0.009566455 -0.000064369 -0.000193514 -0.003848176 0.006801003 0.003453573 -0.003343363 -0.003349576 -0.006446008 0.007547437 0.001264980 -0.002338695 -0.008011047 -0.002126010 0.001728175 -0.000965426 0.005742617 -0.005264578 -0.003916324 0.004753740 0.004796420 -0.001070113 -0.006023412 -0.002865029 0.004741724 -0.002136797 -0.002465839 -0.006593339 0.003288255 0.000732079 0.003680749 -0.003707414 -0.001091542 -0.010030514 0.006184758 0.003832014 -0.005845190 -0.002743443 -0.005535594 0.006532074 -0.004526723 -0.002415508 0.006113893 0.006428954 -0.006051984 -0.002776070 0.002074476 0.001248023 0.008902177 0.003902010 0.005076668 0.007711772 0.015088310 0.002124169 0.039510004 0.008648205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -659.122099853682 -659.122121403488 -0.000021549806 -659.122121381638 0.000000021850 -659.122121446661 -0.000000065023 -659.122121453379 -0.000000006718 -659.122121454841 -0.000000001462 -659.122121454866 -0.000000000025 -659.122121454926 -0.000000000060 -659.122121455 8 6.555634533862e+02 -3.822918550753e+03 1.362553673805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13231 0.85944 0.94809 0.89772 1.03327 1.13380 1.28677 0.28776 0.34010 0.50907 1.17439 0.81393 0.71880 0.56584 0.84088 0.86103 0.85732 0.02555 -0.01729 -0.04854 1.17432 0.81412 0.72087 0.66172 0.90209 0.86446 0.88234 0.22172 0.09665 0.14945 1.17430 0.81412 0.71926 0.68026 0.88836 0.90253 0.86546 0.16281 0.17366 0.08683 1.17429 0.81423 0.72083 0.63774 0.90826 0.88660 0.86324 0.16946 0.15459 0.07335 1.17429 0.81423 0.72157 0.63249 0.91375 0.86302 0.88023 0.18294 0.07322 0.13751 1.17431 0.81426 0.72338 0.62251 0.88818 0.87245 0.88912 0.17121 0.09876 0.14227 1.17439 0.81381 0.74506 0.48021 0.88403 0.88702 0.80414 -0.12679 -0.17101 0.11934 1.17428 0.81419 0.72415 0.72428 0.91745 0.90367 0.87614 0.22614 0.21363 0.17680 1.17441 0.81385 0.74994 0.45839 0.90129 0.87698 0.79068 -0.11463 -0.10497 0.14393 1.17436 0.81386 0.74796 0.57567 0.90805 0.91306 0.80122 0.12805 0.26215 0.27601 1.17431 0.81396 0.74379 0.39596 0.91099 0.86985 0.82705 -0.09585 -0.09780 0.15468 1.17432 0.81398 0.74692 0.55367 0.91515 0.90061 0.82142 0.13901 0.24768 0.25563 1.17420 0.81424 0.72228 0.74853 0.93401 0.87714 0.91808 0.27455 0.18360 0.22497 1.17444 0.81388 0.76831 0.37613 0.75152 0.94819 0.83618 0.02415 0.03361 0.16332 1.17419 0.81432 0.71972 0.74192 0.92343 0.89016 0.91757 0.27121 0.18632 0.22516 0.51751 0.28727 0.51388 0.28420 0.51357 0.30284 0.52181 0.24829 0.51544 0.25859 0.51492 0.29898 0.51503 0.29944 0.51274 0.27563 0.51388 0.30149 0.51546 0.28499 0.51136 0.28098 0.51372 0.27142 0.51061 0.26781 0.52090 0.23543 0.51325 0.23859 0.51260 0.26336 0.50970 0.25188 0.51350 0.25068 0.50746 0.26283 0.51038 0.24173 0.50741 0.26167 0.48549 0.15162 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O 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 -0.428325 0.208089 -0.487735 -0.467586 -0.402593 -0.393250 -0.396452 0.389808 -0.750724 0.310126 -0.600392 0.303056 -0.568390 -0.871596 0.110268 -0.863991 0.195226 0.201925 0.183594 0.229895 0.225975 0.186100 0.185525 0.211633 0.184627 0.199548 0.207667 0.214862 0.221582 0.243667 0.248164 0.224043 0.238419 0.235822 0.229714 0.247890 0.230925 0.362885 0.00000 -2.21248151e-01 5.83695145e-01 2.79449160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5624 1.4836 0.7103 1.7383 -96.5301 -92.2011 -100.7712 8.5219 2.1114 2.6259 -0.0293 4.2997 -4.2704 8.5219 2.1114 2.6259 32.7590 -2.9241 -1.3306 24.9076 36.6903 13.2984 3.9017 1.4539 -2.6802 1.6598 -3141.9616 -1337.3092 -721.6993 136.3757 12.9157 -42.1775 -41.2643 -17.2578 -51.6736 -717.1051 -672.6694 -340.6642 -17.6795 -19.7746 -10.9753 0 -659.1221215 5.772E-9 1.034E-5 -0.0217637,3.1966957,-3.174932,6.3358042,1.5697973,1.952322 C01 [X(C15H22O1)] -0.2212482 0.5836951 0.2794492 @ 0.000013251 -0.000008408 0.000002077 0.000032328 -0.000017447 -0.000004746 -0.000000694 0.000017118 -0.000002050 -0.000011902 -0.000014452 0.000018754 -0.000010913 0.000003983 0.000002495 -0.000009034 0.000003148 0.000008026 0.000008239 -0.000012523 -0.000007078 -0.000014244 0.000011540 -0.000004829 -0.000001798 0.000039130 0.000043452 -0.000008273 -0.000006519 0.000003115 0.000014991 0.000003054 0.000007761 0.000002844 0.000015521 0.000001754 -0.000001477 0.000002168 -0.000002929 0.000015385 -0.000016972 0.000036609 -0.000018120 -0.000002563 -0.000005075 -0.000006087 -0.000001634 -0.000018341 0.000008322 -0.000005383 -0.000003556 -0.000003939 0.000002567 -0.000008485 -0.000001767 0.000001825 0.000002097 0.000006172 0.000007631 -0.000003888 -0.000002805 -0.000001766 -0.000013252 0.000003199 0.000001339 0.000000458 0.000002172 -0.000012798 0.000004912 0.000006628 -0.000001884 -0.000000664 -0.000002104 0.000000665 0.000002418 -0.000005230 -0.000010763 -0.000007339 -0.000002422 -0.000000484 -0.000002828 -0.000000464 -0.000011382 -0.000001058 -0.000002244 -0.000001316 -0.000007223 -0.000003461 -0.000000678 -0.000011447 0.000004724 -0.000001487 0.000001927 0.000003435 0.000008869 -0.000005569 -0.000003876 0.000003042 -0.000006380 -0.000000953 0.000003377 0.000005489 0.000001032 -0.000004452 -0.000008380 -0.000002199 0.000004001 -0.000006624 0.000001168 0.000006227 -0.000004024 -0.000009883 -0.000002289 -0.000005577 196.15989999999994 AuxInfo=1/0/N:14,16,9,7,5,6,3,4,11,13,10,12,8,15,2,1/E:(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:38OCCCCCCC3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s2;s8;s8;s11;s10;s10;s1s12s13;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s13;s14;s14;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000103461 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:14,16,9,7,5,6,3,4,11,13,10,12,8,15,2,1/E:(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:38OCCCCCCC3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s2;s8;s8;s11;s10;s10;s1s12s13;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s13;s14;s14;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15833.inp" -scrdir="/scratch/" chk=000103461-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 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 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 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 (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| 0.000454 0.000096 0.112673 0.028087 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.692382e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1145.6793272177 204 472 204 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:14,16,9,7,5,6,3,4,11,13,10,12,8,15,2,1/E:(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:38OCCCCCCC3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s2;s8;s8;s11;s10;s10;s1s12s13;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s13;s14;s14;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.837647 0.000000 6.580578 1.568043 0.000000 6.702409 1.566521 2.482851 0.000000 6.742067 2.617537 1.549038 2.954866 0.000000 6.807712 2.596368 2.951176 1.546021 2.548335 0.000000 7.425719 3.069691 2.558079 2.543838 1.547276 1.546854 0.000000 4.278517 1.562303 2.610182 2.626965 3.233504 3.203605 3.832547 0.000000 6.444252 1.559559 2.517621 2.553117 3.936712 3.948783 4.437318 2.524472 0.000000 3.726636 2.655599 3.971357 3.207986 4.494900 3.767593 4.784577 1.439387 3.284088 0.000000 3.734625 2.570360 2.896631 3.815100 3.286537 4.095726 4.303023 1.421871 3.448955 2.434001 0.000000 2.482997 3.909163 4.294783 5.049241 4.506682 5.199233 5.476576 2.512461 4.665793 2.875243 1.413061 0.000000 2.401780 3.930592 5.058262 4.574119 5.427817 4.912182 5.838136 2.463111 4.516424 1.417247 2.765734 2.446804 0.000000 4.876515 3.213377 4.733335 3.161198 5.317238 3.898645 5.228159 2.638945 3.551446 1.526135 3.885965 4.394707 2.485497 0.000000 1.411369 4.427481 5.200647 5.336371 5.444872 5.523113 6.138210 2.869392 5.091586 2.472462 2.412448 1.416261 1.406133 3.813283 0.000000 2.968456 5.123405 5.144144 6.337904 5.196942 6.363584 6.356899 3.899170 5.843859 4.394384 2.563824 1.519200 3.845661 5.913185 2.556670 0.000000 6.410787 2.221206 1.107372 3.476085 2.200966 3.989856 3.523134 2.865412 2.768711 4.288966 2.698514 4.002827 5.188486 5.259369 5.091478 4.621253 0.000000 7.631495 2.163255 1.110122 2.673658 2.170393 3.299243 2.800168 3.529140 2.641503 4.793627 3.965102 5.370723 5.989490 5.314607 6.238768 6.206727 1.764551 0.000000 7.738550 2.167429 2.658739 1.111193 3.254948 2.171111 2.750359 3.546696 2.697630 4.222880 4.650269 5.967461 5.614778 4.063835 6.353475 7.184630 3.668960 2.366579 0.000000 6.651676 2.222139 3.473453 1.100145 3.998874 2.188645 3.500978 2.907612 2.823084 2.978727 4.273133 5.350461 4.348039 2.430743 5.354407 6.761363 4.372352 3.668924 1.765316 0.000000 5.872568 2.910040 2.190368 3.415683 1.106766 2.855405 2.173942 2.948067 4.332808 4.129152 2.684300 3.696748 4.821545 5.163068 4.658372 4.306333 2.552697 3.092172 3.994288 4.320017 0.000000 7.532182 3.562412 2.185595 3.938479 1.108116 3.508312 2.190364 4.222796 4.698718 5.542144 4.055575 5.204605 6.413380 6.408478 6.285756 5.639117 2.508170 2.496640 4.034273 5.016720 1.778576 0.000000 7.617827 3.549146 3.954838 2.186783 3.509727 1.107786 2.190170 4.184578 4.736395 4.520742 5.157575 6.200176 5.650996 4.333369 6.389792 7.392593 5.029124 4.115266 2.529658 2.479659 3.863243 4.350318 0.000000 5.918787 2.846012 3.365692 2.183323 2.844528 1.108725 2.184870 2.863659 4.300224 3.214196 3.643025 4.526679 4.148794 3.523623 4.717070 5.706608 4.248791 3.994379 3.090906 2.559588 2.706226 3.866691 1.781334 0.000000 8.422530 3.508838 2.863535 2.825532 2.182854 2.177247 1.110206 4.587049 4.619516 5.564909 5.143946 6.406826 6.729272 5.845937 7.096428 7.281174 3.847939 2.654671 2.574062 3.787351 3.086104 2.481398 2.486261 3.092924 0.000000 7.714919 4.059738 3.516884 3.509882 2.191058 2.195781 1.107499 4.573922 5.494752 5.429450 4.878545 5.884859 6.325771 5.913808 6.529942 6.636874 4.366407 3.825151 3.781561 4.354945 2.470804 2.554676 2.548729 2.504541 1.781253 0.000000 7.539476 2.205976 2.740069 2.754044 4.165350 4.178944 4.518162 3.501923 1.107316 4.291956 4.398766 5.685561 5.581116 4.364143 6.174864 6.799034 3.092878 2.388853 2.428786 3.103886 4.800222 4.785236 4.832082 4.774952 4.427797 5.622058 0.000000 6.320219 2.224856 3.507965 2.868837 4.808649 4.335115 5.127605 2.780527 1.104265 3.027954 3.892803 4.920647 4.235732 2.926864 5.043607 6.224670 3.801211 3.672055 3.126634 2.697600 5.099655 5.666853 4.992284 4.578580 5.354344 6.152620 1.787687 0.000000 6.251767 2.204871 2.762323 3.520891 4.252111 4.777966 5.068921 2.769987 1.105831 3.635467 3.276081 4.387599 4.636559 4.197119 4.961095 5.385096 2.551478 2.991661 3.696190 3.860946 4.539699 4.879276 5.666583 5.021176 5.302384 6.088642 1.792611 1.782910 0.000000 4.608952 2.737432 2.443283 4.064263 2.795770 4.285121 4.104487 2.173220 3.593360 3.430682 1.093344 2.134803 3.858685 4.796147 3.387795 2.716463 1.956991 3.491164 4.716292 4.743343 2.280030 3.328464 5.390377 4.019503 4.854074 4.677738 4.372682 4.293624 3.284705 0.000000 2.573052 4.829416 6.062856 5.282064 6.420255 5.612851 6.685676 3.459567 5.304684 2.181207 3.860669 3.423734 1.095234 2.648567 2.147832 4.703320 6.245273 6.947423 6.320490 4.861363 5.823923 7.434403 6.210281 4.815489 7.565553 7.133511 6.344036 4.840188 5.484368 4.953348 0.000000 5.691390 3.041491 4.607308 2.981530 5.444039 4.088795 5.366887 2.925521 2.940655 2.205282 4.264283 4.972283 3.324697 1.102969 4.566196 6.470170 5.135080 4.994793 3.651047 2.168729 5.491938 6.492612 4.495363 4.004532 5.802469 6.196288 3.622376 2.113301 3.678212 5.040703 3.553972 0.000000 5.451451 3.449360 4.867716 2.910414 5.196884 3.332662 4.802173 3.088478 4.072567 2.191637 4.358757 4.937031 3.130068 1.106264 4.406431 6.435437 5.574630 5.395741 3.825211 2.087215 5.080723 6.301752 3.545331 2.943390 5.411072 5.379841 4.731719 3.585160 4.873071 5.202682 3.251287 1.780608 0.000000 4.732232 4.262949 5.778655 4.256762 6.354727 4.926300 6.280703 3.507666 4.455897 2.165677 4.585120 4.809394 2.531890 1.103649 3.932397 6.290147 6.224598 6.385467 5.134384 3.463073 6.111076 7.445235 5.284850 4.451081 6.927641 6.906359 5.292154 3.693754 4.987744 5.581021 2.230085 1.779114 1.777430 0.000000 2.986276 5.831446 5.826640 6.885313 5.613299 6.684701 6.656356 4.562247 6.719418 4.929895 3.303481 2.194940 4.235251 6.413612 2.906096 1.109474 5.412861 6.915445 7.786161 7.297626 4.604574 6.026968 7.652706 5.912753 7.650901 6.761065 7.670150 7.081627 6.361937 3.488915 4.977814 7.100725 6.811684 6.737920 0.000000 4.051529 5.034511 4.729747 6.311521 4.742714 6.318974 6.060416 4.081879 5.759573 4.889286 2.660079 2.169267 4.615946 6.409352 3.464956 1.102682 4.070846 5.737650 7.040655 6.892938 3.926438 4.996394 7.388241 5.802608 6.907333 6.343848 6.603974 6.319041 5.234441 2.348819 5.570503 6.854494 6.890051 6.929805 1.776044 0.000000 2.988462 5.802770 5.906544 7.108512 6.145900 7.290997 7.345236 4.561624 6.287939 4.920348 3.303764 2.194397 4.226489 6.396162 2.905382 1.109355 5.276845 6.923876 7.934270 7.459424 5.323684 6.572887 8.325016 6.654599 8.231486 7.690162 7.267878 6.584541 5.692406 3.487036 4.964049 6.897808 7.050743 6.648052 1.791185 1.776510 0.000000 0.989253 6.282503 6.822858 7.256796 6.914420 7.298976 7.737889 4.755702 6.915661 4.453430 3.933936 2.540091 3.239069 5.722292 1.987557 2.471216 6.528372 7.898738 8.264588 7.327498 5.985616 7.591398 8.167542 6.422173 8.746068 7.974675 7.996389 6.913310 6.610243 4.632158 3.544295 6.496796 6.286795 5.662980 2.336905 3.570369 2.347955 0.000000 C15H22O 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 0 196.15989999999994 AuxInfo=1/0/N:14,16,9,7,5,6,3,4,11,13,10,12,8,15,2,1/E:(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:38OCCCCCCC3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s2;s8;s8;s11;s10;s10;s1s12s13;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s13;s14;s14;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8071695 0.3685561 0.3146072 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= 9870 NPrTT= 49230 LenC2= 9288 LenP2D= 30857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.18D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -658.749336851884 -658.855571577054 -0.106234725170 -659.100983774660 -0.245412197606 -659.104855390663 -0.003871616003 -659.121155668081 -0.016300277418 -659.122048198055 -0.000892529974 -659.122087684096 -0.000039486042 -659.122095725485 -0.000008041389 -659.122137111485 -0.000041386000 -659.122137329825 -0.000000218339 -659.122137585267 -0.000000255442 -659.122137713731 -0.000000128465 -659.122137728984 -0.000000015252 -659.122137729471 -0.000000000487 -659.122137729514 -0.000000000043 -659.122137729536 -0.000000000022 -659.122137729548 -0.000000000013 -659.122137730 17 6.555633664215e+02 -3.822918455341e+03 1.362553623972e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 939524096 MDV= 720753326 LenX= 720753326 LenY= 720711269 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942978. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.64D-15 1.00D-09 XBig12= 2.94D+02 1.02D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.64D-15 1.00D-09 XBig12= 7.35D+01 1.97D+00. 114 vectors produced by pass 2 Test12= 8.64D-15 1.00D-09 XBig12= 1.29D-01 3.03D-02. 114 vectors produced by pass 3 Test12= 8.64D-15 1.00D-09 XBig12= 2.34D-05 6.80D-04. 53 vectors produced by pass 4 Test12= 8.64D-15 1.00D-09 XBig12= 3.89D-09 9.59D-06. 3 vectors produced by pass 5 Test12= 8.64D-15 1.00D-09 XBig12= 2.80D-13 4.88D-08. 2 vectors produced by pass 6 Test12= 8.64D-15 1.00D-09 XBig12= 4.34D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 514 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.768 8.205 167.029 8.327 -6.657 122.665 337.524 15.950 302.254 31.248 -24.428 200.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2934.600S 2017-07-29T20:33:08.000+02:00 -18.78402 -9.95277 -9.91023 -9.90816 -9.90759 -9.90291 -9.89964 -9.89175 -9.88859 -9.88509 -9.88417 -9.88191 -9.88145 -9.88023 -9.87999 -9.87604 -0.96050 -0.77653 -0.74748 -0.70971 -0.69002 -0.66081 -0.65378 -0.64807 -0.59937 -0.59110 -0.54747 -0.54073 -0.53069 -0.50942 -0.47858 -0.46032 -0.42934 -0.42145 -0.39972 -0.38864 -0.38546 -0.38042 -0.37093 -0.36856 -0.36166 -0.35247 -0.34915 -0.34297 -0.33533 -0.33252 -0.32968 -0.31973 -0.31352 -0.31243 -0.29766 -0.28657 -0.28190 -0.27964 -0.27098 -0.26052 -0.25017 -0.24172 -0.20634 -0.18098 -0.02490 -0.01778 0.03223 0.08054 0.08633 0.09353 0.10135 0.10365 0.10717 0.11589 0.12302 0.12664 0.13251 0.14028 0.14456 0.14843 0.14967 0.15155 0.16602 0.16728 0.17173 0.17446 0.17966 0.18396 0.18920 0.19346 0.19482 0.19993 0.20524 0.20980 0.21781 0.22204 0.23627 0.24228 0.24407 0.25328 0.25448 0.26535 0.26946 0.27982 0.29364 0.29922 0.31232 0.31486 0.31859 0.32302 0.32626 0.33925 0.34114 0.34963 0.35976 0.37330 0.37791 0.38512 0.38804 0.40241 0.40405 0.40820 0.42063 0.42201 0.42934 0.43924 0.44315 0.45220 0.46695 0.47484 0.47877 0.49644 0.50870 0.51016 0.51753 0.53379 0.55274 0.56497 0.56862 0.58035 0.58845 0.61925 0.62661 0.63934 0.67547 0.70093 0.72628 0.74958 0.75413 0.77923 0.78999 0.82907 0.84365 0.87721 0.88043 0.90234 0.93924 0.94621 0.95322 0.95881 0.98886 0.99502 1.01706 1.02562 1.04033 1.05760 1.06708 1.07715 1.08666 1.10024 1.11450 1.12944 1.14616 1.14946 1.17466 1.17985 1.19672 1.20324 1.21187 1.23137 1.23958 1.24449 1.26343 1.28123 1.31314 1.34513 1.37558 1.42359 1.45064 1.46023 1.52128 1.74175 22.33486 22.51388 22.57050 22.60708 22.62791 22.63375 22.63865 22.65232 22.66875 22.68935 22.70376 22.71775 22.73869 22.74983 22.83712 41.53058 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O 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 -0.428331 0.207918 -0.487385 -0.467614 -0.402677 -0.392964 -0.396618 0.389977 -0.750800 0.309931 -0.600559 0.302864 -0.568248 -0.871591 0.110381 -0.863885 0.195172 0.201850 0.183567 0.229897 0.226010 0.186131 0.185482 0.211580 0.184635 0.199542 0.207689 0.214866 0.221578 0.243697 0.248170 0.224052 0.238444 0.235830 0.229709 0.247887 0.230918 0.362895 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 O C C C C C C C C C C C C C C C -0.065436 0.207918 -0.090364 -0.054150 0.009464 0.004098 -0.012441 0.389977 -0.106667 0.309931 -0.356862 0.302864 -0.320077 -0.173266 0.110381 -0.155371 0.00000 1.87120422e-01 -6.31973293e-01 1.82576463e-01 1.95768311e+02 8.20460815e+00 1.67029163e+02 8.32737740e+00 -6.65724888e+00 1.22664975e+02 -22.3426 -5.8704 -4.3594 -0.0008 -0.0006 0.0004 37.4417 57.7369 109.7771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.3913 57.7025 109.7692 135.1289 144.5887 175.5110 217.9890 219.8192 223.0370 239.7298 255.8196 269.9514 287.6259 291.3082 305.3217 330.1468 370.3111 375.8571 405.2130 440.2928 443.4758 461.2903 482.3469 510.4177 542.2268 574.8876 618.1547 635.7269 714.8584 738.3889 765.3010 778.6644 797.1810 849.0761 862.1574 870.7347 873.3987 893.8374 923.6289 953.3508 974.6112 983.8036 1010.8365 1016.8170 1035.6570 1038.0447 1042.6526 1053.5746 1087.4215 1095.6699 1100.5584 1131.6020 1142.7168 1152.9412 1186.9437 1203.8737 1216.6646 1258.3192 1265.9177 1272.7588 1286.5590 1303.0094 1318.5391 1336.4287 1340.7124 1342.9600 1350.0539 1363.2310 1381.4658 1390.3530 1399.3927 1408.8142 1457.0002 1460.4512 1463.4534 1468.6434 1471.3293 1473.6766 1475.9429 1478.6530 1482.8200 1490.2673 1493.6096 1506.9729 1576.2235 1636.9223 2950.3937 2959.6082 2961.5020 2967.4899 2971.5843 2973.5788 2981.0959 2981.4226 3016.8138 3016.9365 3022.6357 3030.7420 3044.1714 3061.5567 3062.7411 3078.1905 3081.6824 3084.7173 3094.7947 3144.8815 3154.1634 3582.6048 3.2344 4.2190 2.9677 1.1110 2.3377 3.0844 1.5583 1.6219 2.8310 1.1728 1.7804 2.3602 2.2589 1.9625 2.1597 2.5693 3.3871 2.3127 2.8608 3.1350 3.0598 3.5733 2.6621 2.8360 2.1455 2.4574 4.4160 4.2266 5.3233 3.2529 3.3637 1.5148 2.5924 2.2178 1.7679 1.9779 1.4345 1.4054 1.3963 2.2425 1.6315 1.6203 1.6739 1.4858 1.8656 1.6933 1.5095 2.3207 1.3032 2.8123 1.5435 1.8801 2.3408 1.3969 2.2927 2.0010 2.1883 1.3276 1.3620 1.7104 1.3760 2.7408 1.3637 1.3959 1.4073 1.4227 1.4892 4.7319 1.2803 1.5287 1.2180 2.0596 1.0953 1.0939 1.0893 1.0727 1.0847 1.0661 1.0470 1.1983 1.0750 1.0774 1.4964 1.5765 6.1256 6.6971 1.0398 1.0665 1.0664 1.0536 1.0448 1.0610 1.0629 1.0390 1.0982 1.0979 1.0958 1.1027 1.1023 1.0973 1.0966 1.0985 1.0945 1.0968 1.0886 1.0910 1.0890 1.0654 0.0024 0.0083 0.0211 0.0120 0.0288 0.0560 0.0436 0.0462 0.0830 0.0397 0.0686 0.1013 0.1101 0.0981 0.1186 0.1650 0.2737 0.1925 0.2768 0.3581 0.3546 0.4480 0.3649 0.4353 0.3717 0.4785 0.9942 1.0064 1.6028 1.0450 1.1607 0.5412 0.9707 0.9420 0.7742 0.8835 0.6447 0.6616 0.7018 1.2008 0.9131 0.9240 1.0077 0.9051 1.1790 1.0750 0.9668 1.5177 0.9080 1.9892 1.1015 1.4184 1.8009 1.0941 1.9031 1.7087 1.9085 1.2385 1.2859 1.6324 1.3420 2.7418 1.3969 1.4689 1.4905 1.5117 1.5992 5.1811 1.4396 1.7411 1.4053 2.4084 1.3699 1.3747 1.3746 1.3632 1.3835 1.3641 1.3438 1.5436 1.3926 1.4098 1.9668 2.1094 8.9667 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