Gaussian 09 GINC-KIMIK2064 CBGUSER 000291942 EM64L-G09RevD.01 10-Apr-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 256.21339999999987 0 1 AuxInfo=1/0/N:19,21,16,17,20,14,15,18,11,12,13,8,9,10,5,6,7,3,4,2,1/E:(3,4)(6,7)(9,10)(12,13)(15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s7;s5;s6;s7;s8;s9;s11s14;s12s15;s10;s10;s13;s18s20;s8;s9;s11;s12;s1;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22770.inp" -scrdir="/scratch/" chk=000291942.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291942 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 12 12 12 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 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 19 20 20 21 2 26 3 4 7 5 8 6 9 6 11 12 10 13 14 22 15 23 18 19 16 24 17 25 20 27 16 28 17 29 30 31 21 32 33 34 35 21 36 37 1.4356 0.9835 1.5372 1.5373 1.5131 1.4262 1.3811 1.4263 1.3808 1.4731 1.3861 1.386 1.4087 1.4069 1.4098 1.0895 1.41 1.0889 1.4086 1.4918 1.4086 1.0868 1.4086 1.0868 1.3937 1.0919 1.3933 1.0889 1.3932 1.0889 1.0895 1.0893 1.393 1.0885 1.1019 1.0945 1.1043 1.3993 1.0873 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 10 3 3 14 4 4 15 7 7 18 5 5 16 6 6 17 7 7 20 8 8 16 9 9 17 11 11 14 12 12 15 10 10 21 10 10 10 33 33 34 13 13 21 18 18 20 1 2 2 2 2 2 2 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 26 3 4 7 4 7 7 5 8 8 6 9 9 6 11 11 5 12 12 10 13 13 14 22 22 15 23 23 18 19 19 16 24 24 17 25 25 20 27 27 16 28 28 17 29 29 14 30 30 15 31 31 21 32 32 33 34 35 34 35 35 21 36 36 20 37 37 109.8518 108.9871 109.9045 108.9943 101.954 114.3305 112.4509 110.3238 128.7057 120.9643 110.2841 128.83 120.886 108.6969 120.5227 130.7796 108.7404 120.5829 130.6765 123.9446 116.7401 119.2876 118.3655 120.8977 120.7367 118.3981 120.9913 120.6101 119.1155 122.4399 118.4437 118.3482 121.2031 120.4487 118.3474 121.2117 120.4408 121.0692 119.6147 119.316 120.7902 119.2252 119.9846 120.8177 119.2141 119.968 121.0087 119.1396 119.8517 120.9676 119.1604 119.8719 121.0064 119.3679 119.6257 111.5765 113.4395 110.3319 108.0049 105.1687 107.9179 119.6473 120.1258 120.2268 119.8684 120.0909 120.0406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 1 1 4 4 7 7 1 1 3 3 7 7 1 1 3 3 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 6 6 3 3 11 11 3 3 6 6 4 4 5 5 2 2 13 13 2 2 10 10 3 3 22 22 4 4 23 23 7 7 19 19 7 7 7 18 18 18 5 5 24 24 6 6 25 25 7 7 27 27 8 8 28 28 9 9 29 29 10 10 32 32 13 13 36 36 1 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 3 4 7 5 8 5 8 5 8 6 9 6 9 6 9 10 13 10 13 10 13 6 11 6 11 14 22 14 22 5 12 5 12 15 23 15 23 4 12 4 12 16 24 16 24 17 25 17 25 18 19 18 19 20 27 20 27 16 28 16 28 17 29 17 29 21 32 21 32 33 34 35 33 34 35 14 30 14 30 15 31 15 31 21 36 21 36 11 30 11 30 12 31 12 31 20 37 20 37 18 37 18 37 49.9241 -61.0253 175.3206 -115.9476 63.1477 0.2118 179.3071 121.8218 -59.0828 115.436 -64.594 -0.0542 179.9159 -122.9526 57.0174 20.3293 -161.6042 142.556 -39.3776 -101.7991 76.2674 -0.2918 179.4155 -179.4685 0.2388 -179.1171 0.9936 -0.1064 -179.9957 -0.1151 -179.9618 179.9122 0.0654 179.8432 -0.418 -0.1896 179.5492 0.2529 -179.921 -179.4141 0.412 -0.1751 179.8239 179.4588 -0.5422 0.0712 -179.8483 -179.7374 0.3431 178.909 -1.4401 0.8888 -179.4602 -178.8874 0.9645 -0.7265 179.1254 -0.0809 -179.9759 179.8086 -0.0864 0.1812 180.0 -179.5586 0.2601 -0.4795 179.5438 179.8556 -0.1212 48.3348 170.593 -68.1915 -132.012 -9.7538 111.4617 -0.0112 179.9948 179.9898 -0.0042 -0.0798 -179.9883 179.8404 -0.0681 0.1307 -179.922 -179.7217 0.2256 0.1422 -179.8639 -179.9636 0.0304 -0.0471 179.8608 -179.8645 0.0434 -0.1166 179.9936 179.8601 -0.0298 0.2935 -179.8165 -179.6537 0.2362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 222 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= 12561 NPrTT= 64750 LenC2= 11521 LenP2D= 37890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.54D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00575 0.00690 0.01201 0.01228 0.01419 0.01521 0.01563 0.01691 0.01815 0.01841 0.02021 0.02031 0.02040 0.02071 0.02077 0.02082 0.02083 0.02088 0.02109 0.02114 0.02137 0.02140 0.02149 0.02155 0.02172 0.02192 0.02199 0.02230 0.02378 0.06843 0.07003 0.07341 0.07485 0.10223 0.12409 0.14694 0.15803 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16011 0.16017 0.16035 0.16106 0.16124 0.16529 0.21524 0.21963 0.22000 0.22016 0.22577 0.22666 0.22778 0.24008 0.24218 0.24517 0.24850 0.25693 0.27698 0.28340 0.32281 0.32563 0.33068 0.33267 0.33933 0.34232 0.34534 0.34712 0.34873 0.34880 0.34903 0.34940 0.34951 0.34966 0.35091 0.35102 0.35156 0.35187 0.35345 0.36469 0.36605 0.39317 0.41429 0.41451 0.41507 0.42883 0.43303 0.43486 0.45263 0.45662 0.45721 0.45841 0.46030 0.46689 0.46999 0.47411 0.48330 0.49445 0.51043 RFO step: Lambda=-4.39683811D-08. 1 2 0.00037284 0.00000008 0.00000007 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.81113 1.87504 2.91138 2.92811 2.91420 2.68995 2.65236 2.69413 2.65262 2.79791 2.66593 2.66453 2.70663 2.68431 2.68043 2.06927 2.68092 2.06824 2.68770 2.87818 2.67645 2.07069 2.67594 2.07070 2.66280 2.06970 2.67844 2.07041 2.67657 2.07051 2.07092 2.07077 2.66480 2.07307 2.08181 2.08774 2.08490 2.66610 2.07023 2.07086 1.87160 1.89887 1.95059 1.88344 1.76696 2.00236 1.96064 1.93776 2.23227 2.11185 1.92947 2.24850 2.10520 1.89351 2.10161 2.28798 1.89667 2.10498 2.28153 2.16669 2.03573 2.07829 2.07155 2.10149 2.11013 2.07472 2.11051 2.09790 2.05594 2.18665 2.04044 2.07137 2.11348 2.09833 2.07232 2.11278 2.09807 2.13031 2.07560 2.07728 2.10271 2.09164 2.08883 2.10419 2.08992 2.08906 2.10721 2.08920 2.08677 2.10487 2.09036 2.08795 2.14098 2.06137 2.08082 1.96998 1.91808 1.93655 1.89940 1.84171 1.89538 2.08132 2.09526 2.10661 2.07937 2.09743 2.10638 0.89966 -1.03679 3.08232 -2.03046 1.05618 0.02614 3.11277 2.14157 -1.05498 2.00187 -1.14541 -0.01680 3.11910 -2.16126 0.97464 0.54996 -2.66812 2.66957 -0.54852 -1.60804 1.45706 -0.02630 3.10304 -3.11731 0.01204 -3.09172 0.05548 -0.00998 3.13722 0.00244 -3.13616 -3.13400 0.01058 3.13291 -0.01966 -0.01488 3.11574 0.01471 -3.13028 -3.11287 0.02533 -0.00532 3.13761 3.12086 -0.01940 -0.00038 -3.13840 -3.13824 0.00693 3.08336 -0.07779 0.02001 -3.14114 -3.08248 0.05892 -0.01332 3.12808 0.00155 -3.13837 3.13751 -0.00241 0.00932 -3.13898 -3.12138 0.01351 -0.01350 3.13212 -3.13719 0.00843 0.80907 2.93279 -1.25393 -2.35192 -0.22820 1.86827 -0.00305 3.14064 3.13722 -0.00228 -0.00517 -3.14139 3.13288 -0.00333 -0.00105 -3.14155 3.14073 0.00023 0.00499 -3.13869 -3.13828 0.00123 0.00072 3.13694 -3.13418 0.00205 -0.00065 -3.13834 3.13687 -0.00082 0.00806 -3.13745 -3.13463 0.00304 0.00002 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00002 -0.00003 0.00004 -0.00002 0.00000 -0.00004 0.00000 0.00004 0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00023 -0.00005 -0.00013 0.00005 0.00012 0.00001 0.00004 -0.00014 0.00012 -0.00005 0.00005 -0.00005 0.00009 0.00001 0.00004 0.00006 -0.00013 0.00011 -0.00007 0.00000 -0.00012 -0.00002 0.00012 0.00012 -0.00005 -0.00001 -0.00009 0.00000 -0.00008 -0.00002 0.00006 0.00000 0.00010 -0.00001 0.00000 0.00000 -0.00008 -0.00001 0.00001 -0.00001 -0.00004 0.00006 0.00000 0.00000 -0.00010 -0.00010 -0.00002 -0.00010 0.00001 -0.00001 0.00022 -0.00002 0.00002 0.00000 0.00002 -0.00007 0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00005 0.00005 -0.00004 -0.00001 -0.00001 -0.00009 0.00010 -0.00001 -0.00011 0.00013 0.00003 0.00012 -0.00015 -0.00002 -0.00005 0.00007 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00009 -0.00010 -0.00003 0.00018 -0.00015 0.00001 0.00008 -0.00008 0.00005 0.00006 -0.00011 -0.00003 -0.00004 0.00007 -0.00007 -0.00008 0.00003 -0.00010 0.00016 0.00008 0.00003 0.00006 -0.00009 -0.00001 0.00008 -0.00007 -0.00069 -0.00065 -0.00084 0.00002 -0.00007 -0.00003 -0.00012 0.00024 0.00015 -0.00014 -0.00002 -0.00002 0.00010 -0.00013 -0.00001 0.00007 0.00014 -0.00015 -0.00007 0.00002 0.00009 0.00007 0.00002 0.00015 0.00010 0.00000 0.00012 -0.00010 0.00003 0.00007 0.00014 -0.00004 0.00003 -0.00013 -0.00015 0.00000 -0.00003 -0.00009 -0.00016 -0.00003 -0.00011 -0.00007 -0.00010 -0.00013 -0.00016 -0.00002 0.00006 0.00007 0.00014 0.00027 0.00031 0.00020 0.00024 -0.00025 -0.00009 -0.00018 -0.00002 0.00007 0.00002 -0.00006 -0.00011 -0.00004 0.00000 -0.00001 0.00002 -0.00015 -0.00015 -0.00019 -0.00019 -0.00036 -0.00060 -0.00053 -0.00032 -0.00056 -0.00049 0.00004 -0.00001 0.00007 0.00002 -0.00002 0.00001 -0.00010 -0.00007 0.00011 -0.00007 -0.00005 -0.00023 -0.00004 0.00001 0.00001 0.00006 0.00005 0.00002 0.00002 -0.00001 0.00008 -0.00008 0.00007 -0.00009 -0.00005 0.00011 0.00012 0.00028 2.81125 1.87504 2.91142 2.92798 2.91432 2.68990 2.65241 2.69408 2.65271 2.79793 2.66597 2.66459 2.70650 2.68441 2.68037 2.06927 2.68080 2.06822 2.68782 2.87830 2.67639 2.07069 2.67585 2.07070 2.66272 2.06969 2.67850 2.07041 2.67666 2.07050 2.07092 2.07077 2.66472 2.07306 2.08182 2.08773 2.08486 2.66616 2.07023 2.07086 1.87150 1.89877 1.95058 1.88334 1.76698 2.00235 1.96086 1.93774 2.23230 2.11185 1.92949 2.24843 2.10525 1.89351 2.10163 2.28796 1.89667 2.10494 2.28158 2.16675 2.03569 2.07827 2.07153 2.10141 2.11023 2.07471 2.11040 2.09803 2.05597 2.18677 2.04029 2.07135 2.11343 2.09840 2.07232 2.11276 2.09810 2.13029 2.07561 2.07729 2.10272 2.09173 2.08874 2.10416 2.09010 2.08891 2.10722 2.08928 2.08669 2.10491 2.09042 2.08784 2.14096 2.06133 2.08089 1.96991 1.91800 1.93657 1.89930 1.84186 1.89546 2.08135 2.09532 2.10652 2.07936 2.09751 2.10631 0.89896 -1.03744 3.08148 -2.03044 1.05611 0.02611 3.11265 2.14180 -1.05483 2.00173 -1.14543 -0.01682 3.11920 -2.16139 0.97463 0.55003 -2.66798 2.66943 -0.54859 -1.60802 1.45715 -0.02623 3.10306 -3.11716 0.01214 -3.09172 0.05560 -0.01008 3.13725 0.00251 -3.13603 -3.13404 0.01061 3.13278 -0.01981 -0.01488 3.11572 0.01462 -3.13044 -3.11290 0.02523 -0.00539 3.13751 3.12073 -0.01956 -0.00040 -3.13834 -3.13817 0.00707 3.08363 -0.07747 0.02020 -3.14090 -3.08274 0.05883 -0.01351 3.12806 0.00162 -3.13835 3.13745 -0.00252 0.00928 -3.13898 -3.12140 0.01353 -0.01365 3.13197 -3.13739 0.00824 0.80871 2.93219 -1.25446 -2.35224 -0.22876 1.86778 -0.00301 3.14062 3.13729 -0.00226 -0.00519 -3.14138 3.13279 -0.00340 -0.00094 3.14157 3.14068 0.00001 0.00495 -3.13868 -3.13827 0.00129 0.00077 3.13696 -3.13416 0.00203 -0.00057 -3.13842 3.13694 -0.00090 0.00801 -3.13734 -3.13451 0.00332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000010 0.001901 0.000373 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.967003e-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 R40 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 19 20 20 21 2 26 3 4 7 5 8 6 9 6 11 12 10 13 14 22 15 23 18 19 16 24 17 25 20 27 16 28 17 29 30 31 21 32 33 34 35 21 36 37 1.4876 0.9922 1.5406 1.5495 1.5421 1.4235 1.4036 1.4257 1.4037 1.4806 1.4107 1.41 1.4323 1.4205 1.4184 1.095 1.4187 1.0945 1.4223 1.5231 1.4163 1.0958 1.416 1.0958 1.4091 1.0952 1.4174 1.0956 1.4164 1.0957 1.0959 1.0958 1.4102 1.097 1.1016 1.1048 1.1033 1.4108 1.0955 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 10 3 3 14 4 4 15 7 7 18 5 5 16 6 6 17 7 7 20 8 8 16 9 9 17 11 11 14 12 12 15 10 10 21 10 10 10 33 33 34 13 13 21 18 18 20 1 2 2 2 2 2 2 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 26 3 4 7 4 7 7 5 8 8 6 9 9 6 11 11 5 12 12 10 13 13 14 22 22 15 23 23 18 19 19 16 24 24 17 25 25 20 27 27 16 28 28 17 29 29 14 30 30 15 31 31 21 32 32 33 34 35 34 35 35 21 36 36 20 37 37 107.235 108.797 111.7608 107.9132 101.2395 114.7269 112.3365 111.0255 127.8998 121.0003 110.5505 128.8296 120.6192 108.4903 120.4137 131.0914 108.6712 120.6064 130.7221 124.1424 116.6387 119.077 118.6908 120.4066 120.9018 118.873 120.9232 120.2008 117.7966 125.2858 116.9087 118.681 121.0936 120.2254 118.7353 121.0536 120.2107 122.0576 118.9233 119.0191 120.4766 119.842 119.6814 120.5612 119.7434 119.6942 120.7342 119.7023 119.5634 120.5999 119.7688 119.6306 122.6694 118.108 119.2222 112.8715 109.8976 110.9559 108.8273 105.5219 108.5971 119.2508 120.0495 120.6997 119.1391 120.1738 120.6867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 1 1 4 4 7 7 1 1 3 3 7 7 1 1 3 3 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 6 6 3 3 11 11 3 3 6 6 4 4 5 5 2 2 13 13 2 2 10 10 3 3 22 22 4 4 23 23 7 7 19 19 7 7 7 18 18 18 5 5 24 24 6 6 25 25 7 7 27 27 8 8 28 28 9 9 29 29 10 10 32 32 13 13 36 1 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 3 4 7 5 8 5 8 5 8 6 9 6 9 6 9 10 13 10 13 10 13 6 11 6 11 14 22 14 22 5 12 5 12 15 23 15 23 4 12 4 12 16 24 16 24 17 25 17 25 18 19 18 19 20 27 20 27 16 28 16 28 17 29 17 29 21 32 21 32 33 34 35 33 34 35 14 30 14 30 15 31 15 31 21 36 21 36 11 30 11 30 12 31 12 31 20 37 20 37 18 37 18 51.5465 -59.4038 176.6037 -116.3367 60.5145 1.4975 178.3487 122.7027 -60.446 114.6987 -65.6274 -0.9624 178.7115 -123.8313 55.8427 31.5106 -152.8723 152.9553 -31.4276 -92.1339 83.4832 -1.507 177.7911 -178.6085 0.6896 -177.1424 3.1788 -0.5716 179.7496 0.1399 -179.6889 -179.5649 0.6062 179.5024 -1.1262 -0.8524 178.519 0.8428 -179.3516 -178.3541 1.4515 -0.3047 179.7719 178.8121 -1.1113 -0.0217 -179.8171 -179.8077 0.3969 176.6635 -4.4568 1.1463 -179.974 -176.6132 3.376 -0.7634 179.2258 0.0887 -179.8152 179.7659 -0.138 0.534 -179.8501 -178.8421 0.7738 -0.7735 179.4572 -179.7479 0.4827 46.3564 168.0362 -71.8447 -134.755 -13.0752 107.0439 -0.1745 179.9452 179.7496 -0.1307 -0.2962 -179.9882 179.501 -0.191 -0.0602 180.0026 179.9506 0.0134 0.2858 -179.8337 -179.8101 0.0704 0.041 179.7335 -179.5751 0.1173 -0.0374 -179.8137 179.7295 -0.0468 0.462 -179.7629 -179.6011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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2.632123 4.855160 2.860603 5.026907 6.238325 0.000000 4.704909 3.784423 3.739363 2.463254 2.627587 1.410011 4.822572 5.023786 2.858544 5.878795 3.327817 0.000000 3.710274 2.521948 2.917193 3.303696 3.748010 3.933568 1.420473 3.410209 4.071388 2.459002 4.767545 5.081660 0.000000 4.440440 3.903096 2.427652 4.754388 2.817803 4.276916 4.631433 1.418425 6.156876 5.894918 2.463071 5.415647 4.499485 0.000000 4.561176 3.919793 4.753977 2.430271 4.275587 2.814980 4.571152 6.155740 1.418680 5.071524 5.416306 2.460330 5.185971 6.993452 0.000000 5.047246 4.338594 2.811142 4.742115 2.431878 3.866170 5.260922 2.461746 6.111437 6.627005 1.416315 4.721158 5.070756 1.417370 6.681000 0.000000 5.142005 4.351685 4.739869 2.816695 3.864058 2.431694 5.212856 6.110463 2.462146 6.002111 4.721734 1.416044 5.609807 6.681617 1.416378 6.096043 0.000000 4.296689 3.896931 5.006217 4.681116 6.031571 5.862372 2.444226 5.460433 4.787159 1.422271 7.251763 6.927475 2.786032 6.781924 6.042616 7.565465 6.995080 0.000000 2.745971 3.179298 4.604417 3.898775 5.615381 5.273779 2.625160 5.243744 3.839922 1.523069 6.954921 6.329710 3.897215 6.655832 5.189798 7.390134 6.282831 2.510642 0.000000 4.889575 3.845952 4.304614 4.555324 5.116299 5.240257 2.475490 4.622027 5.080014 2.865075 6.056134 6.276804 1.409093 5.640038 6.142660 6.273472 6.667914 2.432382 4.384259 0.000000 5.127449 4.389744 5.187857 5.132750 6.123535 6.087237 2.852550 5.528191 5.390144 2.485278 7.197575 7.117771 2.432860 6.695754 6.530907 7.437318 7.304408 1.410151 3.838081 1.410837 0.000000 3.134423 2.917428 2.173668 4.310229 3.453449 4.528575 3.225843 1.095010 5.568891 4.185803 3.955599 5.912072 3.416886 2.192330 6.740414 3.458112 6.882664 5.036986 4.876474 4.448412 5.167635 0.000000 3.287287 2.949967 4.325792 2.178810 4.538925 3.455170 3.169363 5.581806 1.094463 3.179867 5.922892 3.952862 4.161826 6.753063 2.184631 6.893082 3.452815 4.195573 3.069474 4.984557 5.002375 5.823888 0.000000 5.519078 4.631274 3.459237 4.283285 2.188053 2.955183 5.726652 3.956345 5.410458 7.101405 1.095763 3.167529 5.600202 3.454849 5.520695 2.183839 4.575894 8.106824 7.795827 6.850735 8.021668 5.051348 6.403509 0.000000 5.558208 4.632249 4.273540 3.462172 2.946898 2.186969 5.698349 5.404993 3.954279 6.847460 3.163345 1.095769 5.805583 5.517613 3.452442 4.572582 2.183443 7.869925 7.357762 6.994953 7.953988 6.392693 5.048542 2.650251 0.000000 0.992226 2.017940 2.548604 2.670496 3.249082 3.315782 3.304028 3.245768 3.489103 3.873867 4.335838 4.461819 4.455542 4.323383 4.582250 4.772848 4.982003 5.277473 3.631555 5.724151 6.068274 3.417329 3.696297 5.131482 5.222408 0.000000 4.024982 2.675612 2.504895 3.294317 3.088047 3.508104 2.173050 2.959347 4.282532 3.447935 3.906614 4.622265 1.095240 3.795148 5.231067 4.194811 5.371833 3.881265 4.790584 2.163886 3.421411 3.251397 4.633183 4.703465 5.182921 4.581785 0.000000 5.210928 4.814894 3.422775 5.792689 3.913364 5.370902 5.395321 2.181494 7.189053 6.569463 3.450786 6.505494 5.198368 1.095614 8.070909 2.178811 7.777158 7.359929 7.327379 6.196141 7.218822 2.525999 7.726375 4.352878 6.568886 5.118449 4.542770 0.000000 5.347490 4.832397 5.792682 3.424128 5.369666 3.910603 5.325313 7.187902 2.180703 5.597103 6.506216 3.448737 5.972193 8.070922 1.095666 7.776642 2.178100 6.459453 5.566399 6.786989 7.013513 7.713010 2.512848 6.572010 4.351447 5.408170 6.126401 9.142735 0.000000 6.109240 5.433605 3.906961 5.775849 3.427049 4.791042 6.332653 3.449977 7.121348 7.703286 2.178311 5.469118 6.055639 2.177758 7.590636 1.095885 6.877312 8.602876 8.479477 7.190707 8.402667 4.358928 7.942560 2.510936 5.131796 5.781385 5.125484 2.500587 8.682221 0.000000 6.208625 5.446499 5.772735 3.912434 4.787819 3.427019 6.281269 7.119904 3.450566 7.037909 5.468328 2.178719 6.615221 7.590688 2.177526 6.876510 1.095804 7.979032 7.289054 7.613410 8.252549 7.932273 4.351871 5.133415 2.511489 5.999678 6.339032 8.682135 2.500911 7.560818 0.000000 4.956403 4.787230 5.986403 5.522458 7.030581 6.786821 3.433692 6.421591 5.446640 2.167143 8.282595 7.808324 3.883055 7.771310 6.674655 8.596934 7.749622 1.097023 2.657284 3.424297 2.168511 5.918163 4.686832 9.138081 8.792233 5.937692 4.978288 8.313769 6.954039 9.642130 8.703487 0.000000 2.504339 3.011555 4.514876 3.353939 5.314367 4.753150 2.912008 5.372045 3.068285 2.199464 6.692462 5.671592 4.266182 6.735808 4.347709 7.296363 5.492914 3.344432 1.101649 4.955707 4.585203 5.199167 2.254393 7.436628 6.726976 3.209869 5.022703 7.512745 4.674089 8.386630 6.461118 3.560533 0.000000 3.839011 4.237280 5.672538 4.836766 6.663911 6.241528 3.500841 6.288464 4.561580 2.164635 8.015540 7.214387 4.615426 7.705031 5.817064 8.460108 7.022252 2.566425 1.104785 4.819436 3.973053 5.860945 3.633708 8.839342 8.269214 4.696390 5.599317 8.344837 6.021006 9.549181 7.973645 2.246908 1.794360 0.000000 2.519005 3.357508 4.595770 4.342272 5.740543 5.618438 3.035280 5.003923 4.516691 2.176911 6.995132 6.775762 4.327114 6.400777 5.889661 7.265476 6.878910 3.161726 1.103283 4.901664 4.427921 4.491921 3.878829 7.904378 7.750955 3.343894 5.141304 6.965177 6.349157 8.329262 7.913093 3.288909 1.755386 1.793102 0.000000 5.839239 4.696411 4.899146 5.313786 5.568117 5.788988 3.461877 5.097676 5.885386 3.960489 6.321680 6.736670 2.175246 5.906640 6.819733 6.462932 7.199104 3.432681 5.479661 1.095517 2.183757 4.992622 5.893607 7.050053 7.335616 6.617267 2.488991 6.386099 7.475645 7.274545 8.080818 4.338514 6.034130 5.889825 5.978860 0.000000 6.194354 5.485407 6.247667 6.186964 7.162875 7.122272 3.948301 6.516805 6.362284 3.470613 8.190832 8.099315 3.432939 7.630639 7.440237 8.388904 8.234007 2.177807 4.688192 2.183896 1.095851 6.108504 5.922196 8.996246 8.918296 7.146026 4.334629 8.084702 7.843586 9.316359 9.138562 2.496538 5.484684 4.620934 5.274597 2.529403 0.000000 0.4191670 0.2962153 0.2180604 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= 238 239 239 239 239 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 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= 12561 NPrTT= 64750 LenC2= 11491 LenP2D= 37646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.70D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 238 239 239 239 239 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -845.488847138788 -845.601168747169 -0.112321608381 -845.776576306334 -0.175407559165 -845.791008138516 -0.014431832182 -845.807211924554 -0.016203786038 -845.809266015612 -0.002054091057 -845.809307249336 -0.000041233724 -845.809321951937 -0.000014702601 -845.809541842139 -0.000219890203 -845.809547625166 -0.000005783027 -845.809546387280 0.000001237886 -845.809547861834 -0.000001474553 -845.809547878006 -0.000000016172 -845.809547878480 -0.000000000474 -845.809547878693 -0.000000000214 -845.809547878715 -0.000000000022 -845.809547879 16 8.423945762077e+02 -5.125568996660e+03 1.858073137958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.81662881e-01 1.15486094e-02 -5.75748612e-02 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 6 6 6 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 -0.005002898 -0.002573032 0.026880252 0.013660950 0.000422987 -0.008522535 0.002983361 0.016749898 -0.009456063 0.008260974 -0.015440675 -0.005648135 -0.012857855 0.007964500 0.004064723 -0.010669625 -0.009173995 0.005589422 0.001459955 -0.004965163 -0.004318356 -0.005711759 -0.008531427 0.004640869 -0.006929195 0.008036400 0.002012586 -0.004951419 0.003621086 0.003872954 0.009409313 -0.004742574 -0.002702637 0.007968787 0.005781113 -0.004021664 0.006593167 -0.001465418 -0.003390078 -0.007827035 -0.010212975 0.005651432 -0.010052115 0.009242883 0.003537955 0.013615159 -0.000618024 -0.005855033 0.013197581 0.001989114 -0.006087009 -0.001449601 0.000985112 0.002087270 -0.000119066 0.005945201 0.018029052 -0.000346199 -0.002782358 -0.008510043 -0.009178475 -0.002732182 -0.007843157 -0.003389894 -0.001368991 0.001135573 -0.003805188 0.001377228 0.000896929 0.005268657 0.001576270 -0.002573406 0.005548800 -0.000964148 -0.002301435 0.006435079 0.000078083 0.001045883 0.002345634 -0.000989520 -0.000488958 0.000293098 -0.004675680 0.000661970 -0.000719353 0.004703477 -0.000402414 0.002968450 -0.003277275 -0.000850289 0.002283804 0.003617545 -0.001652420 -0.003785325 0.001767511 0.003100217 -0.001804051 0.000197687 0.001849830 -0.008319102 0.000909288 -0.003102451 -0.001206300 0.002376391 0.000648711 0.000248629 -0.002080454 -0.005313853 -0.004416944 -0.000747885 -0.002665692 0.026880252 0.006500904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -845.820101404534 -845.820119077867 -0.000017673333 -845.820118942413 0.000000135454 -845.820119124163 -0.000000181749 -845.820119126166 -0.000000002004 -845.820119128723 -0.000000002557 -845.820119128829 -0.000000000106 -845.820119128836 -0.000000000007 -845.820119128828 0.000000000008 -845.820119129 9 8.414011995924e+02 -5.086862915280e+03 1.839296171605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 V V V V V V V V V V V V -18.763134 -9.974644 -9.919501 -9.918470 -9.913799 -9.913168 -9.913066 -9.912811 -9.911966 -9.911839 -9.911826 -9.911618 -9.911131 -9.910385 -9.910318 -9.909492 -9.898260 -9.896731 -9.895948 -9.894742 -9.875104 -0.932485 -0.810644 -0.772794 -0.771940 -0.728235 -0.701512 -0.689270 -0.677899 -0.671676 -0.652778 -0.620559 -0.599433 -0.578218 -0.549560 -0.533571 -0.525271 -0.521804 -0.508115 -0.477083 -0.448623 -0.447508 -0.444990 -0.420595 -0.406463 -0.401244 -0.394579 -0.391708 -0.385972 -0.380135 -0.376878 -0.373276 -0.353393 -0.353120 -0.344018 -0.336984 -0.324899 -0.321999 -0.321425 -0.308600 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85936 0.94599 0.93680 1.10529 1.35494 0.96640 0.31778 0.54958 0.27250 1.17444 0.81353 0.72618 0.70432 0.91301 0.88744 0.71942 0.12196 0.06133 0.02816 1.17436 0.81363 0.74932 0.42570 0.87776 0.91940 0.79888 -0.05122 -0.06906 0.19793 1.17438 0.81363 0.75200 0.41436 0.87874 0.91235 0.79756 -0.07766 -0.08243 0.15270 1.17434 0.81370 0.75224 0.46561 0.90743 0.90736 0.79627 -0.09355 -0.05529 0.16722 1.17434 0.81371 0.75247 0.46396 0.89957 0.90870 0.80274 -0.05153 -0.04819 0.15541 1.17438 0.81382 0.74853 0.44969 0.87645 0.81784 0.88905 -0.18637 0.15307 -0.06786 1.17437 0.81397 0.75168 0.55583 0.91604 0.91970 0.78312 0.17326 0.07030 0.22622 1.17436 0.81395 0.75119 0.56868 0.91857 0.91774 0.78335 0.19920 0.04073 0.22360 1.17442 0.81386 0.75431 0.44894 0.90568 0.78384 0.87566 -0.14025 0.12173 0.00320 1.17436 0.81401 0.74847 0.56300 0.91034 0.91500 0.79453 0.17523 0.07592 0.23459 1.17436 0.81402 0.74915 0.55516 0.91154 0.91351 0.79486 0.19931 0.05997 0.22878 1.17437 0.81397 0.75218 0.55362 0.93722 0.79584 0.88402 0.14534 0.21513 0.08890 1.17442 0.81415 0.75463 0.53314 0.88469 0.93512 0.78173 0.00034 0.15554 0.20558 1.17441 0.81412 0.75481 0.53332 0.88682 0.93381 0.78072 0.02615 0.14310 0.20031 1.17443 0.81412 0.75547 0.53634 0.90341 0.91627 0.77929 0.10844 0.03975 0.20595 1.17442 0.81413 0.75551 0.53129 0.89530 0.92145 0.78315 0.07630 0.06165 0.21955 1.17440 0.81402 0.75320 0.54045 0.91934 0.80158 0.88787 0.15124 0.23756 0.11371 1.17419 0.81424 0.72430 0.73230 0.93071 0.91328 0.88597 0.21237 0.22999 0.19036 1.17440 0.81413 0.75310 0.53226 0.91033 0.79926 0.90213 -0.02462 0.23085 0.16815 1.17442 0.81413 0.75485 0.53714 0.92744 0.78911 0.88859 0.09666 0.18801 0.07931 0.51392 0.21807 0.51569 0.23529 0.51593 0.24253 0.51615 0.24252 0.48649 0.16546 0.51617 0.23424 0.51554 0.25463 0.51559 0.25602 0.51571 0.25696 0.51582 0.25649 0.51722 0.25553 0.51150 0.25541 0.51386 0.28034 0.50677 0.23613 0.51633 0.25693 0.51629 0.25836 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 C C C 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 -0.441024 -0.149783 0.163302 0.264375 0.164672 0.128824 0.331395 -0.384481 -0.391359 0.258599 -0.405461 -0.400669 -0.360595 -0.239329 -0.247571 -0.233464 -0.232755 -0.393389 -0.807723 -0.260004 -0.249667 0.268012 0.249015 0.241536 0.241337 0.348056 0.249588 0.229827 0.228393 0.227330 0.227694 0.227249 0.233085 0.205805 0.257098 0.226738 0.225345 0.00000 6.41826430e-01 6.27963095e-02 -1.43441161e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6314 0.1596 -0.3646 1.6792 -109.7789 -111.4696 -121.8904 -2.3627 -1.6872 1.2647 4.6007 2.9101 -7.5107 -2.3627 -1.6872 1.2647 12.7123 9.6408 -1.4936 28.0774 3.7751 -26.2805 0.0237 -4.9669 -2.8946 -12.8122 -3622.5735 -2324.1435 -893.4887 8.2403 -9.0683 16.4895 -65.9198 98.2663 21.0922 -1055.8713 -788.3926 -617.3489 20.9405 -25.0128 50.9020 0 -845.8201191 3.199E-9 2.435E-5 3.4204957,2.1635527,-5.5840484,-1.7565931,-1.2544124,0.9402563 C01 [X(C20H16O1)] 0.6418264 0.0627963 -0.1434412 @ -0.000002298 0.000004718 0.000028283 0.000030239 0.000050389 -0.000052592 0.000010036 0.000009294 0.000000200 0.000017570 -0.000053343 0.000007774 -0.000020444 -0.000003824 0.000012782 -0.000015327 -0.000015351 0.000009389 -0.000060026 0.000012699 0.000053258 0.000024529 -0.000034756 0.000007772 0.000013050 0.000064883 -0.000011716 0.000085695 -0.000021212 -0.000029768 0.000014632 -0.000025239 0.000002650 0.000005585 0.000043955 0.000000279 -0.000014827 -0.000014510 -0.000054555 -0.000039586 0.000006624 0.000013816 -0.000066465 -0.000016226 0.000028504 0.000019441 0.000025879 -0.000003293 0.000040750 -0.000042691 -0.000009588 -0.000047256 -0.000011404 -0.000039921 -0.000027651 -0.000015038 0.000043831 0.000046386 -0.000016336 0.000017600 -0.000015383 0.000032811 0.000026542 -0.000006260 0.000009921 -0.000000546 0.000001053 -0.000012903 -0.000003004 -0.000005084 0.000003904 0.000003227 -0.000001284 -0.000004727 0.000001098 -0.000002587 -0.000008613 -0.000004037 -0.000005075 -0.000000214 0.000003053 0.000008663 -0.000000327 0.000001661 0.000017606 0.000003068 -0.000009674 -0.000005416 -0.000007977 0.000008955 -0.000004376 0.000005187 0.000003251 0.000006811 -0.000001562 -0.000000848 -0.000005900 0.000017559 -0.000010537 0.000007464 0.000011384 -0.000011313 -0.000004412 0.000008409 -0.000017336 -0.000006040 0.000004650 -0.000005045 0.000006188 -0.000009082 -0.000010152 256.21339999999987 AuxInfo=1/0/N:19,21,16,17,20,14,15,18,11,12,13,8,9,10,5,6,7,3,4,2,1/E:(3,4)(6,7)(9,10)(12,13)(15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s7;s5;s6;s7;s8;s9;s11s14;s12s15;s10;s10;s13;s18s20;s8;s9;s11;s12;s1;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000291942 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:19,21,16,17,20,14,15,18,11,12,13,8,9,10,5,6,7,3,4,2,1/E:(3,4)(6,7)(9,10)(12,13)(15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s7;s5;s6;s7;s8;s9;s11s14;s12s15;s10;s10;s13;s18s20;s8;s9;s11;s12;s1;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23549.inp" -scrdir="/scratch/" chk=000291942-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291942 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 12 12 12 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 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000178 0.000054 0.013791 0.004419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.453841e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1560.3454801801 242 568 242 72 72 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 0 256.21339999999987 AuxInfo=1/0/N:19,21,16,17,20,14,15,18,11,12,13,8,9,10,5,6,7,3,4,2,1/E:(3,4)(6,7)(9,10)(12,13)(15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s7;s5;s6;s7;s8;s9;s11s14;s12s15;s10;s10;s13;s18s20;s8;s9;s11;s12;s1;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.487584 0.000000 2.462395 1.540637 0.000000 2.514537 1.549490 2.388528 0.000000 3.437018 2.444063 1.423459 2.361400 0.000000 3.464049 2.446296 2.356946 1.425672 1.480593 0.000000 2.449948 1.542126 2.596022 2.568134 3.606822 3.589664 0.000000 3.159305 2.645791 1.403570 3.770611 2.460544 3.693209 3.308763 0.000000 3.277907 2.664360 3.772993 1.403704 3.694812 2.457943 3.251662 5.131653 0.000000 2.899591 2.628487 3.906552 3.492762 4.947071 4.748052 1.432286 4.511032 3.708200 0.000000 4.650341 3.779279 2.459604 3.745587 1.410750 2.632124 4.855161 2.860604 5.026907 6.238325 0.000000 4.704909 3.784423 3.739364 2.463254 2.627587 1.410011 4.822572 5.023787 2.858543 5.878794 3.327817 0.000000 3.710273 2.521947 2.917192 3.303696 3.748009 3.933567 1.420473 3.410209 4.071387 2.459001 4.767545 5.081659 0.000000 4.440440 3.903096 2.427652 4.754388 2.817804 4.276916 4.631434 1.418425 6.156876 5.894918 2.463071 5.415647 4.499485 0.000000 4.561176 3.919793 4.753977 2.430271 4.275586 2.814980 4.571152 6.155740 1.418680 5.071524 5.416306 2.460330 5.185971 6.993452 0.000000 5.047246 4.338594 2.811142 4.742115 2.431879 3.866170 5.260922 2.461746 6.111436 6.627005 1.416315 4.721158 5.070756 1.417369 6.681000 0.000000 5.142005 4.351685 4.739869 2.816695 3.864057 2.431693 5.212856 6.110463 2.462145 6.002110 4.721733 1.416044 5.609806 6.681617 1.416378 6.096043 0.000000 4.296688 3.896930 5.006217 4.681116 6.031571 5.862372 2.444226 5.460432 4.787159 1.422272 7.251764 6.927475 2.786032 6.781924 6.042616 7.565464 6.995079 0.000000 2.745971 3.179298 4.604416 3.898775 5.615380 5.273778 2.625159 5.243743 3.839922 1.523069 6.954921 6.329709 3.897215 6.655831 5.189798 7.390133 6.282830 2.510643 0.000000 4.889575 3.845952 4.304614 4.555323 5.116299 5.240257 2.475490 4.622027 5.080013 2.865074 6.056134 6.276804 1.409093 5.640038 6.142660 6.273472 6.667914 2.432382 4.384259 0.000000 5.127448 4.389743 5.187856 5.132749 6.123535 6.087236 2.852550 5.528190 5.390144 2.485278 7.197575 7.117770 2.432861 6.695755 6.530907 7.437317 7.304407 1.410151 3.838081 1.410837 0.000000 3.134423 2.917428 2.173668 4.310229 3.453450 4.528575 3.225844 1.095010 5.568890 4.185803 3.955600 5.912072 3.416886 2.192331 6.740413 3.458112 6.882664 5.036986 4.876473 4.448412 5.167635 0.000000 3.287287 2.949967 4.325792 2.178810 4.538925 3.455169 3.169363 5.581806 1.094464 3.179866 5.922893 3.952861 4.161826 6.753063 2.184631 6.893082 3.452815 4.195573 3.069474 4.984557 5.002375 5.823888 0.000000 5.519078 4.631274 3.459237 4.283285 2.188053 2.955184 5.726652 3.956345 5.410457 7.101405 1.095762 3.167529 5.600201 3.454849 5.520695 2.183840 4.575894 8.106823 7.795827 6.850735 8.021667 5.051349 6.403509 0.000000 5.558208 4.632249 4.273540 3.462172 2.946898 2.186970 5.698349 5.404994 3.954279 6.847460 3.163344 1.095770 5.805583 5.517612 3.452442 4.572582 2.183443 7.869925 7.357761 6.994953 7.953988 6.392693 5.048542 2.650251 0.000000 0.992227 2.017941 2.548604 2.670497 3.249081 3.315782 3.304028 3.245768 3.489103 3.873868 4.335838 4.461819 4.455542 4.323383 4.582250 4.772847 4.982003 5.277473 3.631555 5.724151 6.068274 3.417328 3.696297 5.131482 5.222408 0.000000 4.024982 2.675611 2.504895 3.294316 3.088047 3.508104 2.173050 2.959347 4.282531 3.447934 3.906614 4.622265 1.095240 3.795149 5.231067 4.194811 5.371832 3.881265 4.790584 2.163886 3.421411 3.251398 4.633183 4.703465 5.182921 4.581786 0.000000 5.210929 4.814894 3.422775 5.792689 3.913364 5.370902 5.395321 2.181494 7.189053 6.569463 3.450787 6.505494 5.198368 1.095614 8.070909 2.178810 7.777158 7.359929 7.327379 6.196141 7.218822 2.525999 7.726376 4.352878 6.568886 5.118449 4.542770 0.000000 5.347490 4.832396 5.792682 3.424127 5.369665 3.910602 5.325312 7.187902 2.180703 5.597102 6.506216 3.448737 5.972192 8.070921 1.095666 7.776642 2.178100 6.459452 5.566398 6.786988 7.013512 7.713009 2.512847 6.572010 4.351447 5.408170 6.126400 9.142735 0.000000 6.109241 5.433605 3.906962 5.775849 3.427050 4.791042 6.332653 3.449978 7.121348 7.703285 2.178311 5.469118 6.055639 2.177758 7.590636 1.095885 6.877311 8.602877 8.479477 7.190707 8.402667 4.358929 7.942560 2.510935 5.131795 5.781385 5.125485 2.500588 8.682220 0.000000 6.208626 5.446499 5.772736 3.912434 4.787819 3.427019 6.281269 7.119905 3.450566 7.037909 5.468328 2.178719 6.615221 7.590689 2.177526 6.876510 1.095805 7.979032 7.289054 7.613410 8.252549 7.932273 4.351871 5.133416 2.511490 5.999678 6.339032 8.682135 2.500911 7.560818 0.000000 4.956403 4.787230 5.986403 5.522458 7.030581 6.786821 3.433692 6.421591 5.446640 2.167144 8.282595 7.808324 3.883055 7.771310 6.674655 8.596934 7.749622 1.097023 2.657285 3.424297 2.168511 5.918163 4.686833 9.138081 8.792233 5.937692 4.978287 8.313769 6.954039 9.642130 8.703488 0.000000 2.504338 3.011555 4.514876 3.353939 5.314367 4.753150 2.912008 5.372045 3.068286 2.199464 6.692462 5.671592 4.266182 6.735808 4.347709 7.296363 5.492914 3.344432 1.101649 4.955707 4.585202 5.199166 2.254393 7.436628 6.726976 3.209869 5.022703 7.512745 4.674089 8.386630 6.461118 3.560534 0.000000 3.839011 4.237280 5.672538 4.836766 6.663911 6.241528 3.500841 6.288463 4.561580 2.164636 8.015541 7.214386 4.615426 7.705031 5.817064 8.460107 7.022252 2.566426 1.104785 4.819436 3.973054 5.860945 3.633708 8.839342 8.269214 4.696390 5.599317 8.344837 6.021005 9.549181 7.973645 2.246909 1.794360 0.000000 2.519004 3.357508 4.595770 4.342272 5.740543 5.618437 3.035280 5.003923 4.516691 2.176911 6.995132 6.775762 4.327114 6.400777 5.889661 7.265475 6.878910 3.161727 1.103283 4.901664 4.427921 4.491921 3.878829 7.904378 7.750955 3.343894 5.141304 6.965177 6.349157 8.329262 7.913093 3.288910 1.755386 1.793103 0.000000 5.839238 4.696410 4.899146 5.313785 5.568116 5.788987 3.461877 5.097676 5.885385 3.960488 6.321680 6.736670 2.175246 5.906641 6.819733 6.462931 7.199103 3.432681 5.479660 1.095517 2.183757 4.992622 5.893607 7.050053 7.335616 6.617267 2.488991 6.386099 7.475645 7.274545 8.080818 4.338514 6.034130 5.889825 5.978860 0.000000 6.194353 5.485407 6.247667 6.186964 7.162875 7.122271 3.948301 6.516805 6.362284 3.470613 8.190833 8.099315 3.432940 7.630639 7.440237 8.388904 8.234007 2.177807 4.688192 2.183896 1.095852 6.108504 5.922196 8.996246 8.918296 7.146026 4.334629 8.084702 7.843586 9.316359 9.138562 2.496538 5.484684 4.620935 5.274598 2.529403 0.000000 C20H16O 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 0 256.21339999999987 AuxInfo=1/0/N:19,21,16,17,20,14,15,18,11,12,13,8,9,10,5,6,7,3,4,2,1/E:(3,4)(6,7)(9,10)(12,13)(15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s7;s5;s6;s7;s8;s9;s11s14;s12s15;s10;s10;s13;s18s20;s8;s9;s11;s12;s1;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4191671 0.2962153 0.2180605 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= 12561 NPrTT= 64750 LenC2= 11491 LenP2D= 37646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.70D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 239 239 239 239 239 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -845.521962842393 -845.619708273079 -0.097745430687 -845.780237063474 -0.160528790394 -845.795042472968 -0.014805409494 -845.817465253749 -0.022422780781 -845.820040086154 -0.002574832405 -845.820101620940 -0.000061534786 -845.820117198515 -0.000015577574 -845.820120436182 -0.000003237667 -845.820088461786 0.000031974396 -845.820094946500 -0.000006484714 -845.820094512280 0.000000434221 -845.820095055278 -0.000000542998 -845.820095065012 -0.000000009734 -845.820095065251 -0.000000000239 -845.820095065276 -0.000000000025 -845.820095065283 -0.000000000007 -845.820095065 17 8.414014300556e+02 -5.086863370126e+03 1.839296364825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.84D+02 1.18D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 9.29D+01 1.98D+00. 111 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 5.50D-01 6.78D-02. 111 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.86D-04 1.16D-03. 80 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 4.54D-08 2.05D-05. 11 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 7.53D-12 3.65D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 3.96D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 538 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.993 -11.828 245.049 -16.122 1.039 150.874 479.991 -33.890 480.598 -63.376 3.663 293.004 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5440.100S 2018-04-10T15:17:59.000+02:00 -18.76312 -9.97463 -9.91950 -9.91847 -9.91380 -9.91317 -9.91305 -9.91280 -9.91197 -9.91184 -9.91183 -9.91162 -9.91113 -9.91038 -9.91032 -9.90949 -9.89826 -9.89673 -9.89595 -9.89475 -9.87510 -0.93248 -0.81064 -0.77279 -0.77194 -0.72823 -0.70151 -0.68927 -0.67790 -0.67168 -0.65278 -0.62056 -0.59943 -0.57822 -0.54956 -0.53357 -0.52527 -0.52180 -0.50812 -0.47708 -0.44862 -0.44751 -0.44499 -0.42059 -0.40646 -0.40124 -0.39458 -0.39171 -0.38597 -0.38013 -0.37688 -0.37327 -0.35339 -0.35312 -0.34402 -0.33698 -0.32490 -0.32200 -0.32142 -0.30860 -0.30557 -0.30128 -0.29937 -0.29080 -0.27094 -0.25994 -0.24336 -0.23219 -0.21799 -0.21346 -0.20647 -0.19804 -0.07292 -0.05954 -0.03817 -0.02865 -0.02420 -0.00429 0.05268 0.07320 0.08460 0.09459 0.09994 0.10701 0.10758 0.11752 0.12565 0.12571 0.13118 0.13732 0.13978 0.14313 0.14549 0.15418 0.15977 0.16522 0.17512 0.17786 0.18786 0.19168 0.20073 0.20674 0.21356 0.22163 0.22623 0.23344 0.23674 0.24490 0.25370 0.25499 0.26605 0.27228 0.27405 0.27699 0.27887 0.28821 0.29309 0.30041 0.30984 0.31515 0.32174 0.32594 0.33465 0.33713 0.34277 0.34812 0.35056 0.35703 0.35990 0.36327 0.36894 0.37312 0.37832 0.38270 0.38709 0.39208 0.39395 0.40193 0.40662 0.41406 0.41733 0.42035 0.42850 0.42857 0.43387 0.43980 0.44792 0.45719 0.46342 0.47219 0.49089 0.49518 0.50824 0.51136 0.51307 0.52858 0.53687 0.54409 0.55369 0.56213 0.57253 0.59113 0.60008 0.60480 0.60688 0.62119 0.62949 0.63754 0.64454 0.64663 0.66445 0.67202 0.68876 0.69248 0.71922 0.73551 0.76513 0.78354 0.80282 0.81377 0.81786 0.84316 0.86172 0.88111 0.89441 0.91340 0.93294 0.94259 0.95151 0.96192 0.97492 0.98380 0.98825 0.99455 1.00162 1.00863 1.02363 1.03729 1.08061 1.11165 1.11623 1.13779 1.16210 1.16344 1.17250 1.17902 1.20296 1.22988 1.24041 1.24651 1.27029 1.28572 1.31785 1.36727 1.37873 1.41716 1.43037 1.46812 1.48597 1.51518 1.76199 22.27022 22.39434 22.44684 22.53008 22.57676 22.58126 22.58669 22.59307 22.62486 22.65593 22.67609 22.68208 22.69659 22.71496 22.71907 22.73606 22.76365 22.79312 22.80501 22.81650 41.55546 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 C C C 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 -0.440989 -0.150184 0.163423 0.264623 0.164723 0.128967 0.331559 -0.384628 -0.391494 0.258571 -0.405507 -0.400697 -0.360665 -0.239294 -0.247553 -0.233473 -0.232728 -0.393389 -0.807661 -0.260040 -0.249651 0.268052 0.249022 0.241554 0.241331 0.348046 0.249559 0.229818 0.228388 0.227325 0.227673 0.227269 0.233074 0.205798 0.257083 0.226755 0.225337 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 20 21 O C C C C C C C C C C C C C C C C C C C C -0.092943 -0.150184 0.163423 0.264623 0.164723 0.128967 0.331559 -0.116576 -0.142472 0.258571 -0.163953 -0.159366 -0.111105 -0.009476 -0.019165 -0.006148 -0.005055 -0.166120 -0.111706 -0.033286 -0.024314 0.00000 6.38624723e-01 1.18629151e-01 -1.20220691e-01 2.51992541e+02 -1.18276614e+01 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