Gaussian 09 GINC-KIMIK2033 CBGUSER 000229367 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:12,19,18,16,17,10,11,8,9,13,14,4,7,6,5,15,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:37O1OCCC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s5;s6;s6;s7;s8;s9;s2s13s14;s10;s11;s16s17;s2;s3;s4;s4;s8;s9;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26565.inp" -scrdir="/scratch/" chk=000229367.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229367 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 16 16 17 17 18 19 19 19 7 15 19 4 5 7 20 6 21 22 8 9 10 11 12 13 23 14 24 16 25 17 26 27 28 29 15 30 15 31 18 32 18 33 34 35 36 37 1.2094 1.3774 1.4479 1.5434 1.509 1.5358 1.1225 1.5036 1.11 1.1126 1.4082 1.401 1.4038 1.4032 1.5007 1.3892 1.0909 1.3979 1.0922 1.3967 1.0896 1.3977 1.088 1.1002 1.0993 1.0977 1.411 1.0878 1.3998 1.0847 1.3989 1.0887 1.3982 1.0886 1.0875 1.0936 1.0937 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 4 5 5 7 3 3 3 6 6 21 3 3 8 4 4 10 1 1 3 5 5 13 5 5 14 6 6 16 6 6 17 7 7 7 27 27 28 8 8 15 9 9 15 2 2 13 10 10 18 11 11 18 16 16 17 2 2 2 35 35 36 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 5 7 20 7 20 20 6 21 22 21 22 22 8 9 9 10 11 11 3 12 12 13 23 23 14 24 24 16 25 25 17 26 26 27 28 29 28 29 29 15 30 30 15 31 31 13 14 14 18 32 32 18 33 33 17 34 34 35 36 37 36 37 37 117.8611 111.4997 110.9283 107.9492 109.5731 109.6408 107.1334 111.3699 110.2029 109.4253 110.4612 111.014 104.1321 119.7948 120.6706 119.5283 120.2529 120.2283 119.5188 122.4239 122.2337 115.339 120.6514 119.8611 119.4853 120.9384 119.8761 119.1855 120.1439 119.7863 120.0689 120.1114 120.1036 119.7845 111.1996 111.9973 111.5851 107.5837 107.0346 107.1818 118.7447 121.7712 119.4839 118.4776 119.8516 121.6706 112.6386 125.7044 121.657 120.2213 119.8312 119.9475 120.2387 119.8074 119.9538 119.7657 120.104 120.1302 110.3609 110.3698 101.7388 111.9901 110.9759 110.9595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 15 15 15 5 5 5 7 7 7 20 20 20 4 4 7 7 20 20 4 4 5 5 20 20 3 3 21 21 22 22 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 1 1 1 3 3 3 5 5 23 23 5 5 24 24 6 6 25 25 6 6 26 26 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 2 2 2 2 2 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 13 14 35 36 37 6 21 22 6 21 22 6 21 22 8 9 8 9 8 9 1 12 1 12 1 12 10 11 10 11 10 11 13 23 13 23 14 24 14 24 16 25 16 25 17 26 17 26 27 28 29 27 28 29 15 30 15 30 15 31 15 31 18 32 18 32 18 33 18 33 2 14 2 14 2 13 2 13 17 34 17 34 16 34 16 34 179.5131 -0.5061 62.3759 -61.9459 -179.7775 83.5857 -39.3694 -153.3005 -153.9934 83.0515 -30.8797 -36.9012 -159.8562 86.2126 -107.1989 71.8849 129.6046 -51.3115 12.2903 -168.6259 -10.2365 169.1053 113.2968 -67.3614 -127.8274 51.5144 -79.3722 100.5582 43.4348 -136.6348 158.427 -21.6426 179.6072 0.1509 0.5128 -178.9435 -179.6931 0.2591 -0.6068 179.3454 -179.9296 0.3905 0.1395 -179.5404 179.8817 0.1346 -0.1874 -179.9345 -10.4871 -130.895 108.943 170.1697 49.7618 -70.4002 -0.1302 -179.9338 179.3282 -0.4755 0.3122 -179.8333 -179.6403 0.2141 -0.021 179.9244 179.658 -0.3966 0.1172 -179.793 179.8651 -0.0451 179.8122 -0.1694 -0.3795 179.6388 -179.8994 0.0798 0.2489 -179.7719 -0.0504 179.8579 -179.9958 -0.0875 0.0023 -179.9059 179.9123 0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 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 37 37 37 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= 57744 LenC2= 10129 LenP2D= 32862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.77D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00212 0.00330 0.00634 0.00757 0.01059 0.01474 0.01545 0.01991 0.02002 0.02035 0.02044 0.02071 0.02078 0.02087 0.02092 0.02096 0.02104 0.02108 0.02109 0.02114 0.02116 0.02120 0.02124 0.02148 0.02763 0.04209 0.04425 0.05077 0.05486 0.06743 0.07126 0.07457 0.09201 0.09939 0.10600 0.12797 0.14798 0.15938 0.15990 0.15999 0.15999 0.16000 0.16000 0.16000 0.16003 0.16004 0.16030 0.16045 0.16168 0.16335 0.16477 0.17396 0.18368 0.21921 0.21997 0.22055 0.22862 0.23067 0.23495 0.23858 0.24485 0.24869 0.25112 0.25369 0.25969 0.27808 0.28723 0.31089 0.31295 0.31594 0.32244 0.32649 0.33006 0.33297 0.33598 0.33757 0.33918 0.34015 0.34394 0.34502 0.34620 0.34731 0.34924 0.34968 0.34998 0.35051 0.35113 0.35251 0.35632 0.39395 0.41140 0.41634 0.41670 0.41880 0.44507 0.45080 0.45226 0.45657 0.45884 0.45949 0.46496 0.49139 0.51291 0.86098 RFO step: Lambda=-1.36906249D-07. 1 2 3 0.00257330 0.00000258 0.00000000 0.00000178 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.38169 2.65250 2.76828 2.95353 2.90148 2.91948 2.09467 2.87328 2.08651 2.09012 2.68252 2.67666 2.68164 2.68309 2.87723 2.65861 2.07201 2.66947 2.07272 2.67053 2.07210 2.67055 2.07465 2.08073 2.08744 2.09401 2.67843 2.06776 2.67901 2.06763 2.67264 2.07127 2.67291 2.07151 2.07100 2.09288 2.09294 2.07835 2.05151 1.97188 1.94091 1.89821 1.89141 1.87889 1.87939 1.96005 1.89360 1.88598 1.94014 1.92423 1.85603 2.11557 2.10378 2.06381 2.11800 2.09978 2.06520 2.12106 2.12849 2.03362 2.11485 2.08635 2.08187 2.11871 2.08649 2.07795 2.10969 2.08163 2.09187 2.11235 2.08221 2.08855 1.92880 1.93588 1.90863 1.92201 1.89640 1.87076 2.09178 2.12040 2.07099 2.08444 2.08456 2.11418 2.01359 2.17682 2.09277 2.09845 2.09086 2.09387 2.09541 2.09326 2.09449 2.08528 2.09918 2.09872 1.94363 1.94357 1.83452 1.91220 1.91430 1.91418 -3.14024 0.00116 1.06876 -1.07126 3.14043 1.26925 -0.88229 -2.88780 -2.88251 1.24914 -0.75637 -0.81580 -2.96734 1.31034 -1.93650 1.19744 2.18774 -0.96151 0.15966 -2.98959 -0.40693 2.74041 1.77050 -1.36535 -2.48493 0.66240 -1.56674 1.55289 0.55849 -2.60507 2.61227 -0.55129 3.13305 0.00741 -0.00106 -3.12670 -3.13361 0.01653 0.00055 -3.13249 3.11923 -0.01963 -0.00082 -3.13968 -3.11898 0.03605 0.00130 -3.12685 -0.23723 -2.37400 1.84960 2.89860 0.76182 -1.29777 0.00252 -3.13323 3.12821 -0.00755 -0.00151 -3.13811 3.13157 -0.00503 -0.00032 3.13953 3.13851 -0.00482 -0.00063 -3.13395 3.12748 -0.00585 3.13795 -0.00346 -0.00932 3.13246 -3.13844 0.00295 -0.00192 3.13946 0.00102 3.13737 -3.13884 -0.00248 -0.00054 -3.13690 3.13277 -0.00358 0.00003 0.00002 -0.00001 0.00001 -0.00010 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00004 0.00005 -0.00002 0.00002 0.00005 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00008 -0.00007 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00009 0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00005 -0.00005 -0.00011 -0.00017 -0.00017 0.00017 0.00001 -0.00004 -0.00006 -0.00007 0.00004 -0.00005 0.00002 0.00015 0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00006 0.00000 -0.00011 -0.00009 0.00000 -0.00007 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00013 -0.00008 0.00015 -0.00009 0.00033 -0.00003 -0.00030 -0.00036 0.00005 0.00007 0.00002 0.00019 0.00005 0.00028 -0.00024 -0.00004 0.00012 -0.00012 -0.00001 0.00005 -0.00022 0.00017 -0.00002 0.00003 -0.00001 0.00008 0.00003 -0.00010 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00023 0.00015 -0.00028 0.00034 -0.00007 0.00009 0.00002 -0.00009 0.00007 -0.00009 0.00004 0.00005 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00006 0.00002 -0.00005 -0.00006 0.00001 0.00002 0.00020 0.00007 -0.00002 0.00000 0.00000 -0.00140 -0.00122 -0.00135 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0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00004 0.00004 0.00008 0.00000 -0.00003 -0.00005 -0.00039 0.00002 -0.00003 -0.00003 -0.00004 -0.00163 -0.00147 -0.00141 -0.00084 -0.00069 -0.00063 -0.00142 -0.00126 -0.00120 0.00168 0.00121 0.00111 0.00064 0.00128 0.00081 0.00210 0.00164 0.00250 0.00204 0.00261 0.00215 -0.00185 -0.00205 -0.00192 -0.00213 -0.00202 -0.00222 -0.00022 -0.00039 0.00024 0.00008 0.00020 0.00002 -0.00026 -0.00044 -0.00011 -0.00001 0.00009 0.00019 0.00015 0.00021 -0.00004 0.00001 -0.00389 -0.00428 -0.00459 -0.00342 -0.00381 -0.00413 -0.00004 -0.00007 0.00012 0.00010 0.00007 0.00007 0.00025 0.00025 -0.00006 -0.00004 -0.00016 -0.00014 -0.00004 0.00008 -0.00009 0.00002 0.00025 -0.00015 0.00027 -0.00012 -0.00030 0.00014 -0.00029 0.00014 -0.00002 0.00009 -0.00004 0.00007 0.00007 -0.00004 -0.00004 -0.00016 2.38175 2.65260 2.76828 2.95353 2.90114 2.91929 2.09482 2.87327 2.08653 2.09015 2.68241 2.67676 2.68155 2.68314 2.87743 2.65868 2.07201 2.66947 2.07274 2.67057 2.07210 2.67052 2.07465 2.08074 2.08734 2.09403 2.67838 2.06773 2.67903 2.06759 2.67259 2.07127 2.67295 2.07150 2.07099 2.09286 2.09292 2.07836 2.05161 1.97179 1.94110 1.89791 1.89196 1.87893 1.87898 1.95985 1.89369 1.88610 1.94007 1.92443 1.85589 2.11595 2.10342 2.06378 2.11811 2.09964 2.06523 2.12125 2.12806 2.03386 2.11483 2.08642 2.08183 2.11880 2.08644 2.07791 2.10966 2.08168 2.09184 2.11233 2.08219 2.08858 1.92845 1.93635 1.90838 1.92226 1.89613 1.87091 2.09180 2.12028 2.07109 2.08432 2.08463 2.11423 2.01355 2.17680 2.09283 2.09847 2.09086 2.09385 2.09540 2.09326 2.09450 2.08528 2.09915 2.09875 1.94360 1.94361 1.83460 1.91220 1.91427 1.91413 -3.14063 0.00119 1.06873 -1.07129 3.14039 1.26763 -0.88376 -2.88921 -2.88335 1.24845 -0.75700 -0.81721 -2.96860 1.30913 -1.93482 1.19865 2.18884 -0.96087 0.16094 -2.98878 -0.40483 2.74205 1.77299 -1.36331 -2.48232 0.66456 -1.56859 1.55084 0.55656 -2.60720 2.61025 -0.55351 3.13284 0.00703 -0.00081 -3.12662 -3.13341 0.01655 0.00029 -3.13293 3.11911 -0.01964 -0.00073 -3.13948 -3.11883 0.03626 0.00126 -3.12684 -0.24111 -2.37828 1.84500 2.89517 0.75800 -1.30190 0.00248 -3.13330 3.12833 -0.00745 -0.00144 -3.13805 3.13182 -0.00478 -0.00038 3.13949 3.13835 -0.00496 -0.00067 -3.13388 3.12738 -0.00583 3.13820 -0.00361 -0.00905 3.13233 -3.13874 0.00309 -0.00222 3.13960 0.00099 3.13746 -3.13888 -0.00241 -0.00047 -3.13694 3.13273 -0.00374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000019 0.008768 0.002574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.619869e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 16 16 17 17 18 19 19 19 7 15 19 4 5 7 20 6 21 22 8 9 10 11 12 13 23 14 24 16 25 17 26 27 28 29 15 30 15 31 18 32 18 33 34 35 36 37 1.2603 1.4036 1.4649 1.5629 1.5354 1.5449 1.1085 1.5205 1.1041 1.106 1.4195 1.4164 1.4191 1.4198 1.5226 1.4069 1.0965 1.4126 1.0968 1.4132 1.0965 1.4132 1.0979 1.1011 1.1046 1.1081 1.4174 1.0942 1.4177 1.0941 1.4143 1.0961 1.4144 1.0962 1.0959 1.1075 1.1075 1.0998 -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|-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 15 4 4 4 5 5 7 3 3 3 6 6 21 3 3 8 4 4 10 1 1 3 5 5 13 5 5 14 6 6 16 6 6 17 7 7 7 27 27 28 8 8 15 9 9 15 2 2 13 10 10 18 11 11 18 16 16 17 2 2 2 35 35 36 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 5 7 20 7 20 20 6 21 22 21 22 22 8 9 9 10 11 11 3 12 12 13 23 23 14 24 24 16 25 25 17 26 26 27 28 29 28 29 29 15 30 30 15 31 31 13 14 14 18 32 32 18 33 33 17 34 34 35 36 37 36 37 37 117.5427 112.9803 111.206 108.7594 108.37 107.6522 107.6811 112.3024 108.4955 108.0584 111.1616 110.2505 106.3428 121.2134 120.5375 118.2477 121.3527 120.3087 118.327 121.5277 121.9536 116.5179 121.1722 119.5389 119.2826 121.3931 119.5471 119.058 120.8762 119.2685 119.8551 121.0288 119.3016 119.6652 110.5122 110.918 109.3564 110.1231 108.6557 107.1864 119.85 121.4902 118.659 119.4295 119.4362 121.1336 115.3702 124.7227 119.9071 120.2324 119.7977 119.9699 120.0579 119.9349 120.0054 119.4777 120.274 120.2477 111.362 111.3584 105.1103 109.561 109.6813 109.6744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 15 15 15 5 5 5 7 7 7 20 20 20 4 4 7 7 20 20 4 4 5 5 20 20 3 3 21 21 22 22 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 1 1 1 3 3 3 5 5 23 23 5 5 24 24 6 6 25 25 6 6 26 26 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 2 2 2 2 2 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 15 15 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 13 14 35 36 37 6 21 22 6 21 22 6 21 22 8 9 8 9 8 9 1 12 1 12 1 12 10 11 10 11 10 11 13 23 13 23 14 24 14 24 16 25 16 25 17 26 17 26 27 28 29 27 28 29 15 30 15 30 15 31 15 31 18 32 18 32 18 33 18 33 2 14 2 14 2 13 2 13 17 34 17 34 16 34 16 -179.9223 0.0665 61.2353 -61.3786 179.9334 72.7229 -50.5515 -165.4585 -165.1555 71.5702 -43.3368 -46.7418 -170.0162 75.0768 -110.9533 68.6082 125.3481 -55.0904 9.1476 -171.2909 -23.3153 157.0139 101.4419 -78.2289 -142.3762 37.9529 -89.7673 88.9741 31.999 -149.2595 149.6719 -31.5867 179.5108 0.4247 -0.0605 -179.1466 -179.5428 0.9471 0.0315 -179.4786 178.7184 -1.1245 -0.0472 -179.8902 -178.7045 2.0656 0.0746 -179.1554 -13.592 -136.0204 105.9741 166.0773 43.6489 -74.3566 0.1445 -179.5209 179.233 -0.4324 -0.0866 -179.8006 179.4259 -0.2881 -0.0186 179.882 179.8234 -0.276 -0.036 -179.5622 179.1912 -0.3351 179.7912 -0.1982 -0.5339 179.4767 -179.8193 0.169 -0.1103 179.878 0.0582 179.7582 -179.8422 -0.1422 -0.0312 -179.7313 179.4947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 AuxInfo=1/0/N:12,19,18,16,17,10,11,8,9,13,14,4,7,6,5,15,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:37O1OCCC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s5;s6;s6;s7;s8;s9;s2s13s14;s10;s11;s16s17;s2;s3;s4;s4;s8;s9;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.159028 0.000000 2.411061 5.664964 0.000000 2.776165 6.401019 1.543379 0.000000 3.383332 4.157034 1.509019 2.523150 0.000000 4.212658 6.714383 2.516735 1.503579 3.238053 0.000000 1.209429 6.376850 1.535795 2.536539 2.487690 3.820661 0.000000 4.675434 3.606232 2.524271 3.505775 1.408194 3.694265 3.641160 0.000000 3.534930 3.707820 2.529202 3.196627 1.401017 4.144682 2.977204 2.427049 0.000000 5.235363 6.000302 3.253322 2.521557 3.351406 1.403801 4.723292 3.425288 4.154940 0.000000 4.856620 8.005060 3.443881 2.520707 4.435058 1.403173 4.541083 4.784859 5.449568 2.424996 0.000000 2.377154 6.453445 2.565820 3.899593 3.094862 4.998244 1.500679 3.888246 3.610751 5.789464 5.629805 0.000000 5.758583 2.320452 3.806372 4.687590 2.430529 4.839446 4.781263 1.389182 2.807037 4.272248 6.000283 4.894448 0.000000 4.876273 2.471321 3.818826 4.467996 2.435295 5.203840 4.300162 2.813876 1.397879 4.890474 6.556968 4.681429 2.454326 0.000000 5.823022 1.377436 4.294760 5.064193 2.785781 5.477094 5.029468 2.409577 2.404088 4.923334 6.775432 5.213681 1.411006 1.399828 0.000000 6.538540 6.773481 4.503416 3.805040 4.592628 2.427066 5.992952 4.362720 5.455791 1.396701 2.796577 6.973198 5.064004 6.047544 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6.692786 2.514853 5.009230 4.836387 6.932904 6.638857 4.955961 6.319326 0.000000 5.200907 2.791363 4.734189 5.257624 3.449693 5.899263 5.019933 3.918472 2.170679 5.500895 7.242447 5.673580 3.453175 1.094141 2.193380 6.566187 8.085048 7.794039 2.589662 5.573004 4.659957 6.161583 5.014865 2.483085 4.573269 7.778234 5.972170 5.248408 6.663482 4.347879 0.000000 7.421414 6.533967 5.459988 4.738589 5.180760 3.452561 6.942942 5.011292 5.650739 2.176677 3.914298 8.012416 5.338342 5.950516 5.803377 1.096070 3.438070 2.179535 7.372838 5.560276 4.828926 5.548287 5.027576 6.137566 2.503719 5.012080 8.965759 7.850773 8.233499 5.608377 6.610989 0.000000 7.275983 9.289325 5.439903 4.728215 6.191160 3.455648 6.682855 6.156585 7.297985 3.918055 2.178266 7.461384 7.214092 8.222282 8.184112 3.438392 1.096194 2.180148 10.406668 4.905523 5.552170 4.786969 5.531834 7.627914 5.014562 2.503584 8.474182 7.622560 7.085843 7.487922 9.127612 4.346572 0.000000 8.281716 8.465839 6.216074 5.469699 6.411623 3.949459 7.691308 6.144216 7.280123 3.445478 3.443890 8.603854 6.790952 7.845315 7.621110 2.182677 2.182525 1.095925 9.508818 5.919384 5.969966 5.944528 5.716006 7.754060 4.349240 4.347942 9.642310 8.545259 8.496106 6.916626 8.663178 2.514332 2.514693 0.000000 7.257934 2.134123 6.650454 7.413932 5.203270 7.909986 6.908635 5.125213 4.227500 7.387990 9.166757 7.173448 4.095233 2.878000 2.777514 8.233110 9.864382 9.445852 1.107506 7.287072 6.949294 8.355149 6.127245 4.745564 6.501158 9.737874 7.396945 6.478547 8.149672 4.523424 2.383455 8.104706 10.874126 10.188908 0.000000 7.515554 2.134102 6.652097 7.079835 5.206974 7.323322 7.216873 5.128450 4.230576 6.528732 8.617917 7.794947 4.096613 2.879077 2.778487 7.217517 9.155220 8.529538 1.107536 7.329111 6.522642 8.097835 6.126532 4.752016 5.558631 9.345360 8.179767 7.195953 8.717032 4.521084 2.385328 6.906105 10.206019 9.189067 1.809575 0.000000 8.657885 2.048299 7.655559 8.330512 6.131531 8.525815 8.189605 5.717688 5.369234 7.766593 9.716242 8.480849 4.432143 3.963911 3.329034 8.337075 10.182207 9.552279 1.099813 8.166823 7.927932 9.361739 6.597561 6.052121 6.909606 10.420273 8.850372 7.700050 9.365380 4.489387 3.683593 8.003488 11.175598 10.135503 1.804607 1.804555 0.000000 0.4428005 0.2559474 0.1828983 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= 221 222 222 222 222 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 57744 LenC2= 10130 LenP2D= 32762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.07D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 222 222 222 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -807.624827503546 -807.705666927525 -0.080839423979 -807.882600197716 -0.176933270191 -807.217458361164 0.665141836552 -807.883502239065 -0.666043877901 -807.957992245758 -0.074490006692 -807.958548209852 -0.000555964094 -807.958647752566 -0.000099542714 -807.958660281963 -0.000012529396 -807.958768962360 -0.000108680398 -807.958769670089 -0.000000707729 -807.958769428498 0.000000241591 -807.958769961862 -0.000000533364 -807.958769979125 -0.000000017262 -807.958769980434 -0.000000001309 -807.958769980607 -0.000000000173 -807.958769980599 0.000000000008 -807.958769980611 -0.000000000011 -807.958769981 18 8.047885549525e+02 -4.582561744193e+03 1.619217804285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.88152399e-01 4.45518070e-01 3.85391189e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018722041 -0.038909754 -0.062286723 -0.006768921 0.007928211 0.004408002 0.009370593 -0.003129886 0.003079567 0.006271485 -0.007382627 -0.013273278 0.006217322 -0.002375284 0.007707447 -0.004485369 -0.007740602 -0.007373933 -0.013423124 0.033826923 0.052806096 0.003372600 -0.000192034 0.005383593 0.002324430 -0.005258212 -0.005255425 -0.005141594 0.002898108 -0.001486722 0.002131552 -0.003241942 0.001142640 -0.013216753 -0.011250873 0.008080770 0.000444660 -0.000363340 -0.000475131 -0.003329751 -0.000149661 -0.004075226 0.002173241 0.006894365 0.011431632 -0.004108781 0.009763797 0.000351331 0.010142456 -0.001799865 0.004333807 0.005462870 0.007950895 0.003240811 -0.003096750 0.009177069 0.009660440 -0.005837472 -0.000434296 -0.006033386 -0.001260463 -0.000390055 0.003657563 -0.001518915 0.002718229 0.003828419 0.002765642 -0.000604637 0.002117175 0.000676116 -0.002307958 -0.002238257 -0.003186875 0.000660362 -0.002317675 0.001511728 -0.005713959 -0.000881379 0.000906348 -0.001686296 -0.002620485 -0.000830498 0.004156558 0.001314203 0.005029306 0.001875183 0.004252947 -0.002067597 0.002978759 0.001852708 -0.004515149 -0.000337247 -0.004466216 -0.001761237 0.004811852 -0.000077484 0.005042166 -0.000510430 0.001569262 0.003365914 0.004466822 0.001696083 -0.005408268 -0.006623179 -0.003817346 -0.000231254 0.000811833 -0.009242636 -0.005741700 -0.000516826 -0.005993195 0.062286723 0.010616718 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -807.970775272910 -807.971129084107 -0.000353811197 -807.971130011206 -0.000000927099 -807.971011406465 0.000118604740 -807.971007878609 0.000003527857 -807.971012416513 -0.000004537905 -807.971012352194 0.000000064319 -807.971012452335 -0.000000100141 -807.971012454774 -0.000000002438 -807.971012455026 -0.000000000253 -807.971012455059 -0.000000000032 -807.971012455091 -0.000000000032 -807.971012455 12 8.038127033685e+02 -4.553011137690e+03 1.605063137000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795549 -18.757173 -9.991476 -9.967848 -9.954088 -9.920014 -9.916920 -9.910960 -9.910083 -9.909984 -9.909693 -9.906251 -9.902626 -9.901466 -9.901148 -9.900428 -9.899588 -9.898553 -9.897851 -0.970905 -0.952893 -0.786038 -0.772282 -0.733829 -0.691326 -0.684309 -0.677847 -0.668485 -0.654389 -0.626927 -0.583466 -0.558634 -0.541010 -0.531042 -0.517308 -0.486314 -0.469139 -0.455796 -0.445755 -0.424618 -0.415810 -0.412469 -0.405361 -0.402855 -0.398213 -0.388066 -0.386499 -0.378879 -0.369710 -0.368035 -0.357614 -0.352572 -0.344239 -0.335491 -0.327712 -0.316825 -0.313968 -0.305838 -0.300862 -0.291795 -0.289353 -0.281907 -0.275101 -0.231981 -0.220869 -0.216484 -0.205083 -0.189029 -0.068082 -0.044113 -0.033380 -0.031897 -0.025314 0.040524 0.079383 0.088013 0.090083 0.092299 0.094596 0.100122 0.107415 0.110386 0.130910 0.135755 0.138161 0.141219 0.142057 0.148556 0.153317 0.160468 0.161440 0.165044 0.168814 0.170204 0.176457 0.182340 0.188920 0.194188 0.205945 0.213465 0.217232 0.226727 0.229031 0.230535 0.237895 0.254737 0.266238 0.269017 0.278679 0.280702 0.291611 0.292708 0.295785 0.301594 0.306208 0.321539 0.328906 0.335691 0.338314 0.350926 0.352512 0.355781 0.359843 0.364621 0.367923 0.377054 0.379799 0.385866 0.391166 0.399716 0.405335 0.408640 0.410395 0.421032 0.422778 0.430272 0.436044 0.440756 0.446910 0.454539 0.469335 0.482938 0.485838 0.494188 0.504994 0.511016 0.530506 0.540159 0.552970 0.577273 0.586037 0.594774 0.615089 0.624864 0.625940 0.630801 0.640922 0.644521 0.651501 0.683541 0.705447 0.712270 0.713722 0.738030 0.761937 0.779718 0.784454 0.788800 0.814627 0.836743 0.860158 0.893893 0.913944 0.920411 0.930231 0.934955 0.941140 0.963017 0.973053 0.997103 1.003447 1.021530 1.035409 1.044402 1.058063 1.064716 1.080662 1.083780 1.097729 1.099559 1.117403 1.142164 1.157392 1.168989 1.185760 1.204596 1.231595 1.255645 1.296659 1.317729 1.375597 1.411297 1.415500 1.487122 1.522490 1.685102 1.788581 22.287223 22.346102 22.471655 22.508928 22.540113 22.545402 22.563587 22.579284 22.619481 22.622634 22.649530 22.684433 22.696835 22.699764 22.724542 22.783935 22.786649 41.543157 41.557634 29.116490 29.116863 15.956637 15.957118 15.958345 15.955929 15.955137 15.954445 15.955445 15.954776 15.954204 15.954452 15.955962 15.955829 15.956345 15.954929 15.954559 15.956180 15.954805 2.539675 2.635022 1.499348 1.490272 1.528804 1.577498 1.570652 1.611130 1.603946 1.551631 1.651680 1.535599 1.438176 1.432862 1.576883 1.448630 1.323317 1.646145 1.020115 1.294697 1.376491 1.159496 1.272160 1.265532 1.253691 1.322097 1.402712 1.220444 1.229722 1.468116 1.190307 1.370919 1.363099 1.223616 1.180810 1.455029 1.431028 1.504371 1.254164 1.567003 1.520771 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2.917417 2.890132 2.811561 2.860072 2.866981 2.869848 2.930177 2.920004 2.979792 2.911770 2.956798 3.069059 2.512480 2.768208 2.702603 2.837074 2.755925 2.789700 2.829187 2.750165 2.789726 2.692724 2.676459 2.645327 2.701142 2.798089 2.692422 2.742080 2.747140 2.825623 2.839698 2.824675 2.932336 3.020300 5.176576 5.374609 57.410458 57.406524 57.412506 57.390951 57.407979 57.410275 57.406363 57.408610 57.384119 57.400129 57.397092 57.396894 57.380307 57.399410 57.400478 57.383882 57.382925 105.843966 105.841402 8.038127033685D+02 PT3277.200S Fri Jan 5 15:27:40 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.164863 -0.256951 -0.299672 -0.653924 0.508658 0.513915 0.149271 -0.412464 -0.405075 -0.380597 -0.459755 -0.802064 -0.378754 -0.377969 0.317249 -0.246829 -0.228497 -0.251912 -0.540762 0.240318 0.238735 0.244964 0.250949 0.258255 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109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85914 0.97668 0.86746 1.02130 1.24787 1.09680 0.36892 0.38751 0.25069 1.13233 0.85936 0.94542 0.90181 1.05541 1.21349 1.15987 0.24343 0.40754 0.34602 1.17431 0.81393 0.72257 0.65947 0.86567 0.85789 0.91205 0.08210 0.04694 0.17904 1.17426 0.81410 0.72022 0.72063 0.89100 0.89430 0.89020 0.19031 0.15823 0.16605 1.17437 0.81396 0.75027 0.40542 0.86273 0.83211 0.89290 -0.06622 0.05094 -0.23389 1.17442 0.81394 0.75595 0.39759 0.86767 0.90800 0.79880 -0.10086 -0.20342 0.07297 1.17473 0.81379 0.79590 0.37352 0.68531 0.87712 0.85779 0.14991 0.07306 0.01018 1.17440 0.81403 0.75258 0.55833 0.88232 0.82981 0.89773 0.17218 0.15905 0.18441 1.17437 0.81396 0.74790 0.58281 0.86944 0.84165 0.90435 0.09552 0.19356 0.18053 1.17440 0.81403 0.75330 0.55585 0.88505 0.91306 0.81183 0.21462 0.02674 0.24949 1.17439 0.81403 0.75060 0.55773 0.87315 0.93035 0.80720 0.11973 0.19127 0.21143 1.17420 0.81426 0.72674 0.71506 0.91578 0.92364 0.89816 0.20537 0.21247 0.20036 1.17435 0.81410 0.74903 0.54940 0.87286 0.85867 0.89556 0.09468 0.19795 0.14575 1.17431 0.81410 0.74498 0.53938 0.89626 0.84719 0.89414 0.15223 0.15589 0.14013 1.17448 0.81402 0.77620 0.32672 0.79141 0.80268 0.93150 0.00517 0.10449 -0.03885 1.17442 0.81414 0.75544 0.52124 0.86842 0.93458 0.79976 0.05904 0.12983 0.17356 1.17442 0.81415 0.75537 0.51826 0.88420 0.91248 0.80606 0.18304 -0.04020 0.22159 1.17442 0.81418 0.75440 0.53517 0.87227 0.92681 0.80392 0.09096 0.08781 0.18465 1.17435 0.81432 0.74832 0.68721 0.84058 0.97078 0.82366 0.14448 0.20919 0.12510 0.51322 0.25181 0.51254 0.24666 0.51131 0.26075 0.51584 0.24563 0.51395 0.22771 0.51568 0.24379 0.51653 0.25338 0.50571 0.24072 0.50468 0.24232 0.50251 0.25921 0.51148 0.23719 0.51548 0.24354 0.51633 0.25953 0.51641 0.26134 0.51611 0.25753 0.51169 0.26659 0.51172 0.26703 0.51296 0.24095 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 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.208921 -0.264671 -0.313970 -0.619304 0.517402 0.514947 0.188708 -0.424828 -0.404100 -0.398365 -0.429892 -0.786043 -0.352330 -0.358597 0.312175 -0.230423 -0.229369 -0.244578 -0.538001 0.234972 0.240795 0.227946 0.238536 0.258334 0.240532 0.230090 0.253568 0.252996 0.238285 0.251328 0.240983 0.224138 0.222243 0.226359 0.221717 0.221250 0.246090 0.00000 -6.21011085e-01 4.44611294e-01 4.82289358e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5785 1.1301 1.2259 2.2959 -98.5475 -114.9487 -111.5014 -3.0560 13.2916 -11.3702 9.7851 -6.6162 -3.1689 -3.0560 13.2916 -11.3702 -64.4349 47.6339 7.7964 5.0194 23.3361 -15.8018 -12.9696 10.4193 33.4436 12.8897 -4321.7159 -2656.2514 -609.4686 -140.0858 267.2728 74.8927 -168.1573 -25.4583 -12.6152 -1142.8087 -915.9996 -574.9337 -27.8811 33.1898 -15.0521 0 -807.9710125 3.863E-9 3.903E-5 7.2749469,-4.9189493,-2.3559976,-2.2720485,9.8819639,-8.4534485 C01 [X(C17H18O2)] -0.6210111 0.4446113 0.4822894 @ 0.000000910 -0.000066676 0.000001593 -0.000020304 0.000007573 -0.000019098 -0.000213124 0.000009414 -0.000108182 0.000032325 0.000008499 0.000063165 0.000134104 -0.000004588 0.000153096 -0.000040728 0.000040623 -0.000034631 0.000061133 0.000124310 0.000014210 0.000040085 -0.000023839 -0.000054372 -0.000017158 -0.000005181 -0.000019523 -0.000015184 -0.000036286 -0.000000853 0.000021833 -0.000019425 0.000018769 -0.000043036 -0.000003866 0.000050056 -0.000065479 0.000055167 -0.000011361 -0.000028947 -0.000000073 -0.000047731 0.000049264 -0.000040996 0.000029016 0.000013355 0.000004327 0.000005101 -0.000002925 -0.000007330 0.000011020 -0.000001499 0.000018154 -0.000013929 0.000017896 -0.000004145 -0.000008753 0.000040723 -0.000009281 0.000023341 0.000020086 -0.000017809 -0.000014581 0.000005291 -0.000012580 -0.000016482 -0.000010087 0.000006860 0.000005042 0.000009146 -0.000000994 -0.000005342 0.000002709 0.000006424 0.000003314 -0.000003288 0.000002331 0.000000855 0.000006825 0.000004689 -0.000013287 0.000016831 -0.000014413 0.000017170 -0.000007770 -0.000016714 -0.000002132 0.000012004 -0.000008756 -0.000005478 0.000002918 -0.000002778 0.000009773 0.000002349 -0.000000081 -0.000007279 -0.000001358 -0.000000302 -0.000003983 -0.000008108 0.000001040 -0.000004061 0.000001626 0.000007565 -0.000000173 -0.000006761 -0.000002328 0.000000158 -0.000005657 0.000001466 -0.000014448 236.1806999999999 AuxInfo=1/0/N:12,19,18,16,17,10,11,8,9,13,14,4,7,6,5,15,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:37O1OCCC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s5;s6;s6;s7;s8;s9;s2s13s14;s10;s11;s16s17;s2;s3;s4;s4;s8;s9;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000229367 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:12,19,18,16,17,10,11,8,9,13,14,4,7,6,5,15,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:37O1OCCC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s5;s6;s6;s7;s8;s9;s2s13s14;s10;s11;s16s17;s2;s3;s4;s4;s8;s9;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27243.inp" -scrdir="/scratch/" chk=000229367-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 000229367 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000247 0.000052 0.108349 0.028452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.903148e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1336.1642546156 226 528 226 68 68 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 37 37 37 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 0 236.1806999999999 AuxInfo=1/0/N:12,19,18,16,17,10,11,8,9,13,14,4,7,6,5,15,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:37O1OCCC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s5;s6;s6;s7;s8;s9;s2s13s14;s10;s11;s16s17;s2;s3;s4;s4;s8;s9;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.088195 0.000000 2.451849 5.782636 0.000000 2.841004 6.555158 1.562941 0.000000 3.335116 4.247521 1.535396 2.583410 0.000000 4.348602 6.708624 2.560916 1.520472 3.209384 0.000000 1.260334 6.455008 1.544922 2.564452 2.497868 3.905616 0.000000 4.652502 3.685878 2.575168 3.618732 1.419528 3.747522 3.645460 0.000000 3.420014 3.762867 2.563927 3.238523 1.416428 4.039621 3.018135 2.434042 0.000000 5.273281 6.070259 3.417446 2.563366 3.450323 1.419064 4.846052 3.738777 4.030476 0.000000 5.157405 7.827316 3.397006 2.550819 4.281124 1.419829 4.634764 4.596160 5.309303 2.437568 0.000000 2.436754 6.741993 2.608722 3.926670 3.241281 5.082870 1.522564 3.983838 3.866510 6.021305 5.608210 0.000000 5.705561 2.384110 3.872768 4.811477 2.462073 4.861009 4.800944 1.406874 2.818462 4.508328 5.787831 5.051807 0.000000 4.752079 2.499386 3.871831 4.536645 2.467048 5.097228 4.346215 2.824469 1.412625 4.759914 6.379012 4.964390 2.454063 0.000000 5.748697 1.403645 4.382504 5.189644 2.847145 5.444700 5.086714 2.444016 2.444034 4.969871 6.583847 5.470841 1.417364 1.417671 0.000000 6.637488 6.695904 4.650646 3.862990 4.625202 2.463557 6.137170 4.574051 5.275519 1.413185 2.818243 7.209010 5.179393 5.817083 5.772918 0.000000 6.546334 8.325666 4.636538 3.855988 5.276233 2.466089 5.972064 5.300138 6.309623 2.821894 1.413192 6.867425 6.327462 7.205783 7.212770 2.443291 0.000000 7.188315 7.818180 5.157643 4.373780 5.424097 2.853540 6.620970 5.294096 6.299694 2.451534 2.449519 7.583467 6.060444 6.967181 6.859028 1.414300 1.414443 0.000000 7.582327 1.464912 6.657985 7.315175 5.152551 7.601756 7.156746 4.895769 4.303249 6.915727 8.834478 7.523037 3.725751 2.891639 2.453124 7.612234 9.393810 8.844167 0.000000 3.243670 6.194397 1.108450 2.187632 2.149017 2.699818 2.157699 2.618166 3.444684 3.670617 3.100094 2.694995 4.021553 4.613012 4.839631 4.677000 4.243858 4.919180 7.237099 0.000000 2.803221 6.320418 2.181005 1.104134 2.743543 2.177852 2.885881 3.948068 2.881175 2.733899 3.417410 4.370332 4.929153 4.123687 5.003503 4.123376 4.607327 4.893213 6.881431 3.084505 0.000000 2.684608 7.595866 2.176659 1.106042 3.501105 2.167793 2.655464 4.558763 4.133544 3.419721 2.697364 3.977545 5.818402 5.495343 6.213936 4.597366 4.088711 4.869349 8.328426 2.599381 1.769096 0.000000 5.067131 4.549296 2.779105 3.807747 2.179906 3.698290 3.936950 1.096458 3.430240 3.852043 4.218477 4.108924 2.165760 3.920840 3.433982 4.483053 4.802931 4.924779 5.855557 2.365104 4.397749 4.632158 0.000000 2.809557 4.659871 2.762177 3.149749 2.177520 4.225876 2.828294 3.431176 1.096838 4.363425 5.525535 3.890161 3.915258 2.168791 3.433828 5.712005 6.644940 6.728026 4.955732 3.812364 2.535172 3.864130 4.341449 0.000000 5.127124 5.339209 3.488920 2.767549 3.164394 2.176591 4.803037 3.575457 3.374919 1.096507 3.432030 6.027878 4.116669 3.947073 4.285575 2.177657 3.918395 3.443345 6.033280 4.001985 2.538692 3.750066 3.990929 3.686617 0.000000 4.914606 8.492696 3.460637 2.747810 4.639497 2.178750 4.421908 5.061421 5.719939 3.433355 1.097858 5.279525 6.366685 6.911806 7.189264 3.916033 2.176731 3.441888 9.504551 3.034542 3.730885 2.486676 4.616702 5.838415 4.340243 0.000000 2.587641 7.264272 3.534458 4.724702 4.071716 6.007214 2.169205 4.893705 4.403454 6.937006 6.579707 1.101075 5.828098 5.424466 6.059872 8.182155 7.881237 8.604861 7.890108 3.763068 5.008544 4.675234 5.125521 4.242404 6.856246 6.204824 0.000000 3.236203 5.939737 2.776048 4.291273 2.913912 5.267106 2.177004 3.336289 3.592363 6.018964 5.849823 1.104625 4.255900 4.465823 4.746709 7.134114 6.992099 7.570170 6.805104 2.759529 4.724087 4.587088 3.480806 3.894202 5.967968 5.671168 1.808163 0.000000 3.064204 7.541366 2.979760 4.179248 3.885364 5.179637 2.159742 4.457127 4.746658 6.266280 5.420645 1.108103 5.641343 5.879954 6.262140 7.346334 6.638486 7.513422 8.433842 2.685584 4.836926 4.050740 4.310713 4.819416 6.458896 4.921021 1.794669 1.780856 0.000000 6.712065 2.562170 4.761019 5.697040 3.460309 5.555044 5.733781 2.187425 3.912478 5.122681 6.325425 5.837321 1.094210 3.436415 2.166523 5.547080 6.676553 6.322559 4.023897 4.720588 5.903467 6.692786 2.514853 5.009230 4.836387 6.932904 6.638857 4.955962 6.319327 0.000000 5.200907 2.791362 4.734190 5.257625 3.449693 5.899263 5.019933 3.918472 2.170680 5.500895 7.242447 5.673581 3.453176 1.094141 2.193380 6.566187 8.085048 7.794039 2.589662 5.573005 4.659957 6.161583 5.014865 2.483085 4.573269 7.778235 5.972171 5.248408 6.663483 4.347879 0.000000 7.421415 6.533966 5.459987 4.738589 5.180760 3.452561 6.942941 5.011292 5.650739 2.176678 3.914298 8.012416 5.338342 5.950516 5.803377 1.096070 3.438071 2.179535 7.372838 5.560276 4.828926 5.548288 5.027575 6.137566 2.503718 5.012080 8.965759 7.850772 8.233498 5.608376 6.610988 0.000000 7.275984 9.289324 5.439902 4.728215 6.191159 3.455648 6.682855 6.156584 7.297985 3.918055 2.178265 7.461384 7.214092 8.222282 8.184112 3.438391 1.096194 2.180148 10.406668 4.905522 5.552170 4.786969 5.531834 7.627914 5.014561 2.503584 8.474181 7.622559 7.085842 7.487922 9.127612 4.346572 0.000000 8.281716 8.465838 6.216073 5.469698 6.411622 3.949459 7.691307 6.144215 7.280122 3.445478 3.443889 8.603854 6.790951 7.845314 7.621110 2.182677 2.182525 1.095925 9.508818 5.919383 5.969965 5.944528 5.716005 7.754060 4.349239 4.347941 9.642309 8.545258 8.496106 6.916625 8.663177 2.514332 2.514693 0.000000 7.257934 2.134123 6.650455 7.413932 5.203271 7.909986 6.908635 5.125213 4.227501 7.387990 9.166757 7.173449 4.095233 2.878000 2.777513 8.233110 9.864382 9.445852 1.107506 7.287072 6.949295 8.355149 6.127245 4.745564 6.501159 9.737875 7.396945 6.478547 8.149673 4.523424 2.383455 8.104706 10.874125 10.188907 0.000000 7.515554 2.134103 6.652098 7.079836 5.206974 7.323322 7.216873 5.128451 4.230577 6.528732 8.617917 7.794947 4.096614 2.879076 2.778488 7.217517 9.155220 8.529538 1.107536 7.329112 6.522641 8.097835 6.126531 4.752017 5.558631 9.345361 8.179767 7.195953 8.717032 4.521085 2.385328 6.906105 10.206019 9.189067 1.809576 0.000000 8.657885 2.048299 7.655560 8.330513 6.131532 8.525815 8.189605 5.717689 5.369235 7.766593 9.716242 8.480849 4.432143 3.963911 3.329035 8.337076 10.182207 9.552280 1.099813 8.166824 7.927932 9.361739 6.597561 6.052121 6.909606 10.420273 8.850372 7.700050 9.365380 4.489388 3.683592 8.003488 11.175598 10.135503 1.804606 1.804555 0.000000 C17H18O2 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 0 236.1806999999999 AuxInfo=1/0/N:12,19,18,16,17,10,11,8,9,13,14,4,7,6,5,15,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:37O1OCCC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s5;s6;s6;s7;s8;s9;s2s13s14;s10;s11;s16s17;s2;s3;s4;s4;s8;s9;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4428005 0.2559474 0.1828983 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= 57744 LenC2= 10130 LenP2D= 32762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.07D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -807.650951569131 -807.696566198372 -0.045614629241 -807.867057589276 -0.170491390903 -807.248143524000 0.618914065276 -807.915556685699 -0.667413161699 -807.969895949409 -0.054339263710 -807.970850324612 -0.000954375203 -807.971004518802 -0.000154194190 -807.971033706731 -0.000029187929 -807.971030414525 0.000003292206 -807.971030159593 0.000000254931 -807.971030923453 -0.000000763860 -807.971031102756 -0.000000179302 -807.971031133856 -0.000000031101 -807.971031135111 -0.000000001255 -807.971031135198 -0.000000000087 -807.971031135205 -0.000000000007 -807.971031135206 -0.000000000001 -807.971031135 18 8.038126196460e+02 -4.553010976425e+03 1.605063071028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859046. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.52D+02 7.51D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 7.68D+01 1.82D+00. 111 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.50D-01 5.34D-02. 111 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.15D-04 1.13D-03. 73 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.00D-08 1.35D-05. 4 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.88D-12 1.02D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.02D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 524 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.583 -18.102 195.658 -24.212 -10.161 142.678 359.572 -56.860 357.614 -65.870 -50.726 298.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3041.600S Fri Jan 5 15:40:38 2018 -18.79555 -18.75718 -9.99148 -9.96785 -9.95409 -9.92002 -9.91693 -9.91096 -9.91007 -9.90999 -9.90970 -9.90626 -9.90262 -9.90146 -9.90114 -9.90042 -9.89959 -9.89855 -9.89784 -0.97091 -0.95289 -0.78605 -0.77228 -0.73383 -0.69132 -0.68431 -0.67785 -0.66848 -0.65439 -0.62693 -0.58347 -0.55864 -0.54101 -0.53104 -0.51731 -0.48632 -0.46914 -0.45580 -0.44576 -0.42462 -0.41581 -0.41247 -0.40536 -0.40285 -0.39821 -0.38806 -0.38650 -0.37888 -0.36971 -0.36803 -0.35761 -0.35257 -0.34424 -0.33549 -0.32771 -0.31683 -0.31397 -0.30583 -0.30086 -0.29179 -0.28935 -0.28191 -0.27510 -0.23198 -0.22087 -0.21648 -0.20509 -0.18903 -0.06809 -0.04411 -0.03338 -0.03189 -0.02532 0.04052 0.07938 0.08801 0.09007 0.09230 0.09460 0.10013 0.10742 0.11039 0.13091 0.13576 0.13816 0.14122 0.14206 0.14856 0.15332 0.16047 0.16144 0.16504 0.16881 0.17021 0.17646 0.18234 0.18892 0.19419 0.20594 0.21347 0.21723 0.22673 0.22903 0.23053 0.23790 0.25475 0.26625 0.26902 0.27870 0.28071 0.29162 0.29270 0.29578 0.30162 0.30621 0.32154 0.32891 0.33569 0.33831 0.35092 0.35251 0.35577 0.35983 0.36463 0.36791 0.37704 0.37980 0.38586 0.39116 0.39972 0.40534 0.40863 0.41041 0.42103 0.42277 0.43027 0.43603 0.44076 0.44691 0.45453 0.46933 0.48292 0.48584 0.49418 0.50498 0.51101 0.53051 0.54017 0.55298 0.57727 0.58601 0.59477 0.61509 0.62485 0.62593 0.63080 0.64092 0.64450 0.65149 0.68353 0.70544 0.71227 0.71371 0.73803 0.76194 0.77972 0.78445 0.78880 0.81463 0.83673 0.86016 0.89389 0.91395 0.92040 0.93023 0.93496 0.94114 0.96302 0.97306 0.99711 1.00345 1.02154 1.03540 1.04440 1.05807 1.06471 1.08067 1.08378 1.09772 1.09956 1.11742 1.14217 1.15739 1.16900 1.18576 1.20460 1.23159 1.25565 1.29665 1.31773 1.37560 1.41129 1.41551 1.48712 1.52249 1.68510 1.78857 22.28722 22.34610 22.47165 22.50892 22.54011 22.54541 22.56359 22.57928 22.61948 22.62263 22.64953 22.68444 22.69683 22.69976 22.72454 22.78393 22.78665 41.54315 41.55763 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 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.208911 -0.264639 -0.313954 -0.619133 0.517265 0.515091 0.188708 -0.424794 -0.404107 -0.398385 -0.429994 -0.786056 -0.352332 -0.358576 0.312125 -0.230420 -0.229329 -0.244610 -0.538002 0.234942 0.240740 0.227905 0.238546 0.258349 0.240508 0.230094 0.253574 0.252996 0.238280 0.251331 0.241006 0.224135 0.222227 0.226363 0.221721 0.221249 0.246089 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C C C C C C C C C C C -0.208911 -0.264639 -0.079012 -0.150488 0.517265 0.515091 0.188708 -0.186248 -0.145759 -0.157877 -0.199901 -0.041205 -0.101001 -0.117571 0.312125 -0.006285 -0.007102 -0.018247 0.151057 0.00000 6.32963071e-01 -4.24434584e-01 4.84992098e-01 2.16582886e+02 -1.81017980e+01 1.95657718e+02 -2.42122378e+01 -1.01611214e+01 1.42677688e+02 -7.0595 -0.0004 -0.0003 0.0007 6.4306 9.4396 15.5362 24.1781 37.3231 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0077 24.0940 37.2803 42.5048 61.7633 71.3390 105.0087 113.2003 128.9889 157.9231 175.0988 232.0563 239.2001 252.6297 303.8209 337.0895 352.0409 394.1779 402.1101 414.0687 447.5415 488.7680 502.7431 537.2168 562.1001 581.1448 602.3818 617.9601 630.7217 703.2103 709.9194 734.2204 757.9062 790.6720 797.9707 818.2920 832.0161 851.8119 880.8511 916.0140 936.8645 941.2046 953.8634 963.9393 974.3854 987.3682 990.1865 992.4040 1002.6073 1012.5351 1026.4973 1038.2784 1081.4695 1109.0917 1111.8251 1150.1369 1155.6149 1170.9689 1178.9040 1180.9503 1187.1886 1193.4066 1217.3217 1231.1657 1257.3124 1286.9993 1310.2377 1326.8711 1327.9918 1364.7725 1381.8700 1383.1138 1419.6969 1436.2244 1439.8729 1442.3095 1454.3252 1466.7148 1467.0738 1472.6849 1483.2513 1498.3694 1581.4023 1591.7744 1613.6771 1619.1413 1625.4908 2959.9014 2979.1552 2992.4888 3009.3527 3047.6186 3067.2712 3069.7371 3109.9766 3120.3031 3120.9024 3124.7043 3125.8934 3127.6010 3132.1217 3143.2015 3160.4636 3160.9017 3167.0685 3.8454 4.5625 3.9395 4.0351 4.2032 4.4101 2.5203 1.2159 3.8546 4.9212 3.6965 1.6751 2.9715 2.7147 4.0783 3.2612 2.5055 4.5089 2.8224 2.9515 3.6099 3.8797 3.5148 3.3182 2.7523 3.4152 4.4311 6.2477 6.5520 1.8723 2.8883 3.7511 1.9445 4.4729 4.3379 1.3286 1.6102 1.2508 2.2294 1.5953 1.7318 2.0444 1.6841 1.3617 1.3945 8.2126 5.8435 1.3293 2.7270 1.9414 2.1992 2.5045 1.6425 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