Gaussian 09 GINC-KIMIK2068 CBGUSER 000217423 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:16,10,18,15,13,17,5,7,12,8,6,11,9,14,4,3,1,2/CRV:4.3,5.3,6.3,9.3,12.3,13.3,14.3,17.1/rA:39O1ONCCCCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s3;s1s8;s9;s9;s2s12;s13;s11;s14s15;s2;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7650.inp" -scrdir="/scratch/" chk=000217423.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 000217423 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 15 15 16 16 16 17 18 18 18 11 14 18 6 7 10 5 6 8 9 7 19 20 21 22 23 24 11 25 26 12 13 27 28 29 16 14 30 15 31 17 17 32 33 34 35 36 37 38 39 1.2128 1.3797 1.4464 1.503 1.5062 1.4902 1.5551 1.5596 1.5532 1.5252 1.5389 1.1001 1.1057 1.1076 1.1105 1.1052 1.1109 1.5184 1.1115 1.1071 1.4035 1.4015 1.1019 1.0998 1.1027 1.4978 1.3994 1.0846 1.4005 1.0953 1.4087 1.3911 1.0909 1.0948 1.0989 1.1073 1.0862 1.0935 1.0981 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 14 6 6 7 5 5 5 6 6 8 4 4 4 7 7 19 3 3 3 4 4 21 3 3 3 5 5 23 4 4 4 11 11 25 4 4 12 3 3 3 27 27 28 1 1 8 9 9 14 9 9 15 2 2 12 13 13 17 11 11 11 33 33 34 14 14 15 2 2 2 37 37 38 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 18 7 10 10 6 8 9 8 9 9 7 19 20 19 20 20 4 21 22 21 22 22 5 23 24 23 24 24 11 25 26 25 26 26 12 13 13 27 28 29 28 29 29 8 16 16 14 30 30 15 31 31 12 17 17 17 32 32 33 34 35 34 35 35 15 36 36 37 38 39 38 39 39 118.1135 107.022 111.4285 112.2732 101.5999 108.8929 114.7126 113.7934 109.0444 108.7988 104.9227 112.3569 110.7852 112.3163 110.3626 106.1866 106.5749 108.0719 113.3821 113.5441 109.5575 105.8535 107.6775 113.4152 106.0994 111.4365 111.2015 106.9209 113.8351 109.4789 109.7066 108.5327 109.716 105.2072 121.7923 118.5965 119.6109 108.8084 115.2078 108.8183 108.4795 107.0002 108.2263 121.7459 122.1204 116.1336 118.7546 120.5117 120.7336 120.6195 120.1005 119.2669 125.3168 112.4372 122.246 120.7888 119.4744 119.7366 112.689 111.5807 110.1513 107.7582 107.1578 107.2517 117.9785 119.8629 122.1583 110.3844 101.7754 110.3647 110.9216 112.0161 110.9331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 14 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 6 6 8 8 4 4 4 19 19 19 20 20 20 4 4 25 25 26 26 4 4 13 13 4 4 12 12 1 1 1 8 8 8 9 9 30 30 9 9 31 31 2 2 12 12 13 13 32 32 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 12 17 37 38 39 4 21 22 4 21 22 5 23 24 5 23 24 27 28 29 27 28 29 7 19 20 7 19 20 7 19 20 3 21 22 3 21 22 3 21 22 11 25 26 11 25 26 11 25 26 12 13 12 13 12 13 3 23 24 3 23 24 3 23 24 1 16 1 16 1 16 14 30 14 30 15 31 15 31 33 34 35 33 34 35 2 17 2 17 17 32 17 32 15 36 15 36 14 36 14 36 -0.5015 179.5685 -61.841 -179.6547 62.5268 -21.8506 -144.2298 98.76 -144.9422 92.6786 -24.3316 0.5964 -123.1848 119.7435 123.163 -0.6182 -117.6899 -176.9221 61.0444 -60.6664 63.0393 -58.9942 179.295 -32.7314 -155.043 86.3682 87.6368 -34.6749 -153.2637 -150.193 87.4954 -31.0934 33.8219 152.6862 -89.2132 -83.0349 35.8294 153.93 155.3122 -85.8235 32.2771 -132.4726 105.87 -9.1057 -19.9427 -141.6001 103.4241 101.8464 -19.811 -134.7868 -2.6463 177.1585 -115.7893 64.0155 119.575 -60.6202 20.7631 145.738 -95.0734 143.1011 -91.924 27.2645 -98.6198 26.3551 145.5436 -78.2138 101.8667 43.9668 -135.9527 158.4245 -21.495 179.4915 -0.4432 -0.3114 179.7539 -179.385 1.9468 0.4242 -178.244 -121.3322 0.0587 119.0627 58.587 179.9778 -61.0181 -179.9852 -0.0618 -0.0507 179.8728 -0.1592 179.9858 178.5201 -1.335 -179.7462 0.0601 0.3214 -179.8723 -0.2083 179.9901 179.6464 -0.1552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57057 LenC2= 10351 LenP2D= 33770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.66D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00243 0.00439 0.00497 0.00532 0.00819 0.00894 0.01049 0.01074 0.01660 0.01898 0.02022 0.02044 0.02051 0.02085 0.02090 0.02098 0.02133 0.02154 0.02518 0.02803 0.03508 0.04441 0.04875 0.05038 0.05214 0.05347 0.05509 0.05787 0.06300 0.06541 0.06878 0.07068 0.07211 0.07272 0.07419 0.07832 0.08290 0.08598 0.09387 0.09786 0.09936 0.10406 0.10595 0.12730 0.13598 0.15113 0.15554 0.15782 0.15915 0.15991 0.15995 0.16000 0.16004 0.16005 0.16039 0.16122 0.16231 0.16414 0.16517 0.18790 0.20175 0.21986 0.23237 0.23716 0.23783 0.24712 0.25054 0.25212 0.25618 0.25959 0.26244 0.27491 0.29011 0.29896 0.30096 0.31252 0.32021 0.32455 0.32591 0.32606 0.32696 0.32865 0.32910 0.32980 0.33144 0.33245 0.33397 0.33454 0.33586 0.33697 0.33760 0.33856 0.33922 0.34286 0.34326 0.34371 0.34419 0.34719 0.34976 0.35261 0.36351 0.39325 0.41281 0.42387 0.44989 0.45303 0.45774 0.47405 0.49295 0.88166 RFO step: Lambda=-1.93746123D-07. 1 2 3 0.00168723 0.00000160 0.00000000 0.00000106 0.00000028 0.00000028 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 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.38352 2.65869 2.76397 2.79460 2.82393 2.77580 2.96962 2.93689 2.99379 2.89672 2.94573 2.08646 2.08693 2.08820 2.11601 2.10834 2.09108 2.89414 2.08863 2.08578 2.68673 2.67198 2.08802 2.11577 2.08826 2.88140 2.67094 2.06951 2.67510 2.06740 2.67836 2.65632 2.07031 2.09544 2.08170 2.08997 2.06745 2.09374 2.07883 2.09418 2.05264 1.86541 2.01948 2.00748 1.74607 1.87655 1.97437 1.94441 1.98449 1.92885 1.83898 1.95295 1.90632 1.95847 1.92831 1.87890 1.79987 1.93026 1.96681 1.98798 1.90415 1.87634 1.83708 1.94365 1.92118 1.91743 1.97173 1.87402 1.98871 1.88021 1.88661 1.89606 1.90345 1.90762 2.08205 2.12589 2.07508 1.91821 1.97392 1.91983 1.88291 1.88154 1.88471 2.12626 2.12891 2.02798 2.10080 2.08202 2.10036 2.10083 2.10055 2.08160 2.17224 2.00806 2.10288 2.10917 2.08974 2.08424 1.90053 1.93418 1.92640 1.89539 1.85738 1.94756 2.07759 2.07557 2.12999 1.94423 1.83613 1.94600 1.91318 1.91079 1.91207 -0.03602 3.10828 -1.05156 -3.12317 1.08880 -0.71403 -2.84588 1.33663 -2.97494 1.17639 -0.92428 0.36555 -1.71139 2.49541 2.63331 0.55636 -1.52002 -3.06360 1.11423 -0.99460 1.02963 -1.07573 3.09863 -0.52319 -2.65611 1.54846 1.50832 -0.62459 -2.70321 -2.64028 1.50999 -0.56863 0.74963 2.84221 -1.34465 -1.23025 0.86233 2.95865 2.85946 -1.33115 0.76517 -2.78003 1.39828 -0.66121 -0.88334 -2.98822 1.23547 1.34062 -0.76425 -2.82374 -0.78374 2.37754 -2.76011 0.40118 1.32137 -1.80053 0.11934 2.21371 -1.97745 2.24868 -1.94013 0.15190 -1.93755 0.15682 2.24885 -1.38392 1.76694 0.71207 -2.42027 2.78983 -0.34250 -3.12477 0.01642 -0.00229 3.13889 3.12627 0.00662 0.00429 -3.11536 -1.82475 0.25902 2.42555 1.30756 -2.89185 -0.72531 -3.14117 -0.00242 0.00084 3.13958 -0.00161 -3.13336 3.11827 -0.01348 -3.13908 -0.00514 0.00510 3.13904 -0.00311 -3.13680 3.12868 -0.00502 -0.00007 0.00000 -0.00002 -0.00002 -0.00009 0.00001 -0.00004 0.00000 -0.00003 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00007 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00004 0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00003 -0.00002 0.00000 -0.00006 0.00005 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 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-0.00241 -0.00223 -0.00257 -0.00239 -0.00245 -0.00226 0.00012 0.00040 0.00011 0.00039 -0.00015 -0.00035 -0.00013 -0.00033 0.00354 0.00283 0.00320 0.00335 0.00265 0.00301 0.00038 -0.00002 0.00010 -0.00030 0.00005 0.00003 0.00025 0.00023 -0.00042 -0.00035 -0.00006 0.00002 0.00004 -0.00003 0.00006 -0.00001 -0.00004 -0.00001 -0.00003 -0.00025 -0.00054 -0.00006 0.00004 -0.00003 -0.00020 -0.00016 0.00020 0.00008 -0.00010 0.00004 0.00000 0.00020 -0.00004 -0.00001 0.00001 0.00005 -0.00015 -0.00003 0.00003 0.00001 -0.00001 0.00009 0.00007 0.00005 -0.00005 0.00006 -0.00005 -0.00004 -0.00001 0.00010 0.00006 -0.00008 0.00001 -0.00001 0.00000 0.00002 0.00015 0.00000 0.00051 -0.00011 0.00021 0.00002 -0.00021 0.00046 0.00016 -0.00055 0.00000 -0.00034 0.00029 -0.00010 0.00026 -0.00008 -0.00001 -0.00016 0.00022 0.00014 -0.00005 -0.00013 0.00002 -0.00001 0.00007 -0.00001 0.00007 -0.00013 -0.00002 -0.00033 0.00029 0.00029 -0.00029 0.00006 -0.00027 0.00029 -0.00004 -0.00001 0.00003 0.00016 -0.00007 -0.00004 -0.00008 0.00019 0.00001 -0.00021 0.00006 -0.00011 0.00005 0.00003 0.00005 -0.00008 0.00012 -0.00005 -0.00006 -0.00001 -0.00005 0.00005 -0.00055 0.00016 0.00048 -0.00044 0.00025 0.00006 0.00001 -0.00003 0.00001 -0.00001 -0.00012 0.00002 0.00006 0.00004 0.00000 -0.00140 -0.00110 0.00134 0.00135 0.00141 -0.00060 -0.00069 -0.00056 -0.00086 -0.00094 -0.00081 0.00147 0.00147 0.00160 0.00207 0.00208 0.00221 0.00048 0.00056 0.00051 0.00011 0.00019 0.00014 0.00141 0.00173 0.00186 0.00201 0.00233 0.00246 0.00119 0.00152 0.00164 -0.00054 -0.00066 -0.00076 -0.00083 -0.00095 -0.00105 -0.00059 -0.00071 -0.00081 -0.00050 -0.00063 -0.00068 -0.00004 -0.00017 -0.00021 0.00010 -0.00003 -0.00008 -0.00088 -0.00004 -0.00111 -0.00027 -0.00140 -0.00056 -0.00175 -0.00176 -0.00188 -0.00223 -0.00224 -0.00236 -0.00222 -0.00223 -0.00236 -0.00229 -0.00208 -0.00251 -0.00231 -0.00243 -0.00223 0.00074 0.00100 -0.00007 0.00019 -0.00073 -0.00082 0.00011 0.00002 0.00406 0.00327 0.00380 0.00386 0.00307 0.00360 0.00033 0.00002 0.00007 -0.00024 -0.00011 0.00000 -0.00002 0.00009 -0.00029 -0.00023 -0.00001 0.00005 0.00006 -0.00001 -0.00005 -0.00011 2.38348 2.65869 2.76394 2.79434 2.82339 2.77574 2.96966 2.93685 2.99359 2.89656 2.94593 2.08654 2.08683 2.08825 2.11602 2.10854 2.09104 2.89413 2.08864 2.08583 2.68658 2.67195 2.08804 2.11579 2.08825 2.88150 2.67101 2.06956 2.67505 2.06746 2.67831 2.65628 2.07031 2.09554 2.08176 2.08989 2.06746 2.09374 2.07882 2.09420 2.05279 1.86541 2.01999 2.00737 1.74627 1.87657 1.97415 1.94487 1.98465 1.92831 1.83898 1.95260 1.90661 1.95837 1.92857 1.87881 1.79986 1.93010 1.96702 1.98812 1.90410 1.87621 1.83710 1.94363 1.92124 1.91742 1.97181 1.87389 1.98869 1.87988 1.88690 1.89636 1.90317 1.90768 2.08178 2.12618 2.07505 1.91820 1.97395 1.91999 1.88284 1.88150 1.88464 2.12645 2.12892 2.02777 2.10086 2.08191 2.10042 2.10086 2.10060 2.08152 2.17236 2.00801 2.10282 2.10916 2.08969 2.08429 1.89998 1.93434 1.92688 1.89496 1.85763 1.94763 2.07761 2.07554 2.13001 1.94422 1.83602 1.94602 1.91324 1.91083 1.91208 -0.03742 3.10718 -1.05022 -3.12183 1.09021 -0.71463 -2.84657 1.33608 -2.97580 1.17545 -0.92509 0.36702 -1.70992 2.49701 2.63538 0.55844 -1.51781 -3.06312 1.11478 -0.99409 1.02974 -1.07554 3.09877 -0.52178 -2.65438 1.55032 1.51033 -0.62226 -2.70075 -2.63909 1.51150 -0.56698 0.74909 2.84155 -1.34541 -1.23108 0.86138 2.95760 2.85887 -1.33186 0.76436 -2.78053 1.39765 -0.66189 -0.88338 -2.98839 1.23526 1.34072 -0.76428 -2.82382 -0.78463 2.37750 -2.76122 0.40091 1.31997 -1.80109 0.11759 2.21195 -1.97933 2.24645 -1.94237 0.14954 -1.93978 0.15459 2.24649 -1.38620 1.76485 0.70956 -2.42258 2.78739 -0.34474 -3.12403 0.01741 -0.00236 3.13908 3.12554 0.00581 0.00440 -3.11533 -1.82069 0.26229 2.42936 1.31142 -2.88878 -0.72171 -3.14084 -0.00240 0.00090 3.13934 -0.00171 -3.13336 3.11826 -0.01339 -3.13937 -0.00537 0.00509 3.13909 -0.00305 -3.13680 3.12862 -0.00513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000019 0.007265 0.001687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.187100e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 15 15 16 16 16 17 18 18 18 11 14 18 6 7 10 5 6 8 9 7 19 20 21 22 23 24 11 25 26 12 13 27 28 29 16 14 30 15 31 17 17 32 33 34 35 36 37 38 39 1.2613 1.4069 1.4626 1.4788 1.4944 1.4689 1.5715 1.5541 1.5842 1.5329 1.5588 1.1041 1.1044 1.105 1.1197 1.1157 1.1066 1.5315 1.1053 1.1037 1.4218 1.414 1.1049 1.1196 1.1051 1.5248 1.4134 1.0951 1.4156 1.094 1.4173 1.4057 1.0956 1.1089 1.1016 1.106 1.094 1.108 1.1001 1.1082 -DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 14 6 6 7 5 5 5 6 6 8 4 4 4 7 7 19 3 3 3 4 4 21 3 3 3 5 5 23 4 4 4 11 11 25 4 4 12 3 3 3 27 27 28 1 1 8 9 9 14 9 9 15 2 2 12 13 13 17 11 11 11 33 33 34 14 14 15 2 2 2 37 37 38 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 18 7 10 10 6 8 9 8 9 9 7 19 20 19 20 20 4 21 22 21 22 22 5 23 24 23 24 24 11 25 26 25 26 26 12 13 13 27 28 29 28 29 29 8 16 16 14 30 30 15 31 31 12 17 17 17 32 32 33 34 35 34 35 35 15 36 36 37 38 39 38 39 39 117.6074 106.8802 115.7079 115.0204 100.0422 107.5186 113.1229 111.4067 113.7027 110.5152 105.3658 111.8956 109.224 112.2123 110.4842 107.6528 103.1249 110.5955 112.6897 113.9029 109.0997 107.5063 105.257 111.3628 110.0754 109.8605 112.972 107.3735 113.945 107.7281 108.0946 108.6364 109.0599 109.2987 119.2928 121.8044 118.8934 109.9055 113.097 109.9983 107.8828 107.8043 107.9861 121.8256 121.9774 116.1949 120.3671 119.2909 120.342 120.3687 120.3529 119.2666 124.4602 115.0532 120.4864 120.8463 119.7332 119.4181 108.8921 110.8204 110.3746 108.5981 106.4201 111.5872 119.0373 118.9215 122.0397 111.396 105.2027 111.4977 109.6174 109.4801 109.5538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 18 18 14 14 14 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 6 6 8 8 4 4 4 19 19 19 20 20 20 4 4 25 25 26 26 4 4 13 13 4 4 12 12 1 1 1 8 8 8 9 9 30 30 9 9 31 31 2 2 12 12 13 13 32 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 14 14 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 12 17 37 38 39 4 21 22 4 21 22 5 23 24 5 23 24 27 28 29 27 28 29 7 19 20 7 19 20 7 19 20 3 21 22 3 21 22 3 21 22 11 25 26 11 25 26 11 25 26 12 13 12 13 12 13 3 23 24 3 23 24 3 23 24 1 16 1 16 1 16 14 30 14 30 15 31 15 31 33 34 35 33 34 35 2 17 2 17 17 32 17 32 15 36 15 36 14 36 14 -2.0638 178.0913 -60.2501 -178.9446 62.3836 -40.9108 -163.0571 76.5835 -170.4516 67.402 -52.9573 20.9446 -98.0556 142.9765 150.8775 31.8774 -87.0905 -175.5311 63.8404 -56.9864 58.9937 -61.6348 177.5384 -29.9767 -152.1838 88.7204 86.4204 -35.7867 -154.8825 -151.277 86.5159 -32.5799 42.9507 162.8468 -77.0427 -70.4883 49.4078 169.5183 163.8347 -76.2692 43.8413 -159.2838 80.1157 -37.8846 -50.6119 -171.2124 70.7873 76.8121 -43.7884 -161.7887 -44.9051 136.2231 -158.1424 22.9858 75.7091 -103.1627 6.8375 126.8364 -113.2993 128.84 -111.161 8.7032 -111.0136 8.9853 128.8496 -79.2926 101.238 40.7983 -138.6711 159.8454 -19.624 -179.036 0.9405 -0.1311 179.8454 179.1219 0.3795 0.2457 -178.4967 -104.5507 14.8408 138.9741 74.9179 -165.6906 -41.5574 -179.9758 -0.1388 0.048 179.885 -0.092 -179.5282 178.6639 -0.7722 -179.8559 -0.2944 0.2924 179.854 -0.178 -179.7252 179.2599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:16,10,18,15,13,17,5,7,12,8,6,11,9,14,4,3,1,2/CRV:4.3,5.3,6.3,9.3,12.3,13.3,14.3,17.1/rA:39O1ONCCCCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s3;s1s8;s9;s9;s2s12;s13;s11;s14s15;s2;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.117818 0.000000 4.224111 6.977516 0.000000 3.199245 5.025606 2.455367 0.000000 4.602311 5.228483 2.458542 1.555097 0.000000 3.307301 5.922601 1.503025 1.559597 2.413714 0.000000 4.929147 6.629223 1.506209 2.453352 1.538862 2.419339 0.000000 2.390469 5.951298 3.230554 1.553168 2.528799 2.607525 3.195908 0.000000 3.622433 3.714916 3.756144 1.525246 2.593826 2.512191 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1.104931 5.360534 6.917130 6.376545 8.203477 7.755781 4.812160 8.579182 9.403165 4.911999 4.767407 3.794416 3.801386 2.815426 2.852175 5.917467 4.355466 0.000000 6.463671 8.644653 2.168296 4.139693 3.966855 2.850713 2.832219 5.087653 5.193778 1.119619 5.554838 6.311554 5.466074 7.437684 6.738128 5.352107 7.630025 8.887850 4.930377 4.148200 3.326412 2.666457 2.523018 3.512038 6.056396 4.880202 1.798381 0.000000 5.584567 9.053120 2.118736 4.164085 4.499310 2.745488 3.444756 4.652211 5.325756 1.105058 4.662776 6.605379 5.473288 7.757735 6.824412 4.068404 7.859867 9.355319 5.371931 5.014404 2.637028 3.062703 3.687127 3.912887 5.741077 4.424075 1.785698 1.799663 0.000000 4.581633 2.771048 4.889494 2.734383 2.740211 4.206041 4.292197 3.206201 2.178126 6.269979 4.399455 1.095137 3.432642 2.181941 3.911834 5.743257 3.450598 2.567350 2.449663 2.696063 4.881380 4.430787 4.851011 4.777537 2.629870 3.836961 6.879521 6.476167 6.837605 0.000000 3.385228 5.316537 4.078508 2.797740 4.125176 2.602813 4.796736 3.707706 2.181628 4.862333 3.562548 3.439854 1.094019 3.913231 2.171417 4.470229 3.435891 6.199946 4.921909 4.181166 2.356700 2.430293 5.265831 5.725052 4.193204 4.597110 5.907684 4.956391 4.765672 4.344807 0.000000 4.819685 4.546972 6.452734 4.751213 5.894447 4.982935 6.905380 5.582085 3.444353 7.265262 5.460060 3.912226 2.177741 3.425943 1.095563 6.607373 2.165404 5.849359 6.505722 5.649284 4.847088 4.613969 7.265521 7.851851 5.648777 6.615286 8.319541 7.202004 7.209880 5.007357 2.493835 0.000000 3.053020 8.317117 4.172499 4.233731 5.107969 4.292580 4.979584 2.965084 5.265491 4.999030 2.156245 6.126352 5.768229 7.257656 6.961454 1.108859 7.635435 8.368118 5.196347 6.140848 3.856326 5.390280 6.036540 4.850785 3.599530 2.695965 5.212739 6.035874 4.770323 6.127625 5.481059 7.543272 0.000000 2.598782 8.394417 4.355034 4.373626 5.599619 4.054396 5.515874 3.522954 5.127739 4.962543 2.175425 6.229206 5.175619 7.183501 6.297579 1.101588 7.222219 8.750047 5.975609 6.473690 3.216192 4.990465 6.461126 5.710032 4.278843 3.695020 5.447582 5.878303 4.417651 6.537197 4.626015 6.647025 1.795051 0.000000 3.246271 8.098123 2.699476 3.375353 4.254477 2.874580 3.852814 2.741870 4.565390 3.342591 2.173090 5.697424 4.938100 6.883711 6.274063 1.105965 7.139983 8.288858 4.693281 5.189058 2.378362 3.917132 4.783890 3.979354 3.756396 2.527265 3.724318 4.351840 3.029302 5.834590 4.451372 6.801950 1.773712 1.825687 0.000000 5.833199 2.561883 7.624741 5.477343 6.254661 6.293456 7.621123 6.192662 3.945003 8.696082 6.473917 3.439096 3.456270 2.169229 2.191924 7.891223 1.094049 4.021131 6.519787 5.854700 6.472096 6.011229 7.975040 8.455171 5.822716 7.220531 9.646979 8.639928 8.892265 4.341480 4.352479 2.524329 8.623596 8.155400 8.181267 0.000000 5.864526 2.132897 7.195246 4.993397 5.033420 6.502512 6.553423 5.032248 4.225042 8.609386 5.998727 2.874409 5.164508 2.772463 5.101304 7.434755 4.081187 1.107962 4.468250 4.962782 7.046204 6.745472 7.113954 6.866014 4.091782 5.652075 9.172666 8.850468 9.145284 2.376109 6.192044 6.100047 7.643843 8.157416 7.763466 4.505099 0.000000 7.412585 2.047755 8.529549 6.351795 6.269389 7.765087 7.803486 6.661755 5.377141 9.870005 7.625650 3.960558 6.105459 3.332062 5.709426 9.088731 4.429655 1.100068 5.801858 5.919039 8.364160 7.794063 8.176128 8.206436 5.801369 7.306158 10.477676 9.948587 10.450718 3.661371 7.193006 6.594066 9.376566 9.773237 9.364194 4.486226 1.804480 0.000000 6.751035 2.134328 7.002945 5.005657 4.657145 6.371076 6.152296 5.533686 4.239200 8.297414 6.709823 2.878501 5.193107 2.789222 5.136092 8.082159 4.111593 1.108192 4.222899 4.219073 7.115791 6.364482 6.441541 6.577571 4.833539 6.068809 8.861466 8.326689 8.969005 2.354163 6.229303 6.142637 8.409705 8.863877 8.179481 4.539253 1.809581 1.803961 0.000000 0.6327247 0.2582937 0.2331884 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= 215 216 216 217 217 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 57057 LenC2= 10369 LenP2D= 33698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.44D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -787.956617402130 -788.029017828363 -0.072400426233 -788.215363107528 -0.186345279164 -787.574007180550 0.641355926978 -788.221833324194 -0.647826143645 -788.292849681786 -0.071016357591 -788.293363468976 -0.000513787190 -788.293470589345 -0.000107120369 -788.293480419811 -0.000009830467 -788.293540342969 -0.000059923157 -788.293540356437 -0.000000013469 -788.293540643796 -0.000000287358 -788.293540775671 -0.000000131875 -788.293540793015 -0.000000017344 -788.293540793905 -0.000000000890 -788.293540794058 -0.000000000153 -788.293540794033 0.000000000025 -788.293540794 17 7.851160301645e+02 -4.567163971555e+03 1.628375987853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 402653184 MDV= 96116160 LenX= 96116160 LenY= 96066435 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.90951803e-01 -1.10809629e+00 1.44269059e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030240680 0.026760191 -0.064515342 0.010963324 -0.005076071 0.001486317 0.010522258 -0.018228213 -0.002852225 0.001844399 -0.008921822 -0.000021567 0.003313452 -0.005789476 -0.001067242 -0.008858599 0.004815351 -0.003757391 -0.010142316 0.011581802 0.006736771 0.002386290 0.011204150 0.015667957 -0.006650767 -0.001524723 0.002625030 -0.012047240 0.015118010 -0.001118365 -0.025385487 -0.013359180 0.055462787 0.000993635 -0.001405839 0.001556808 -0.006539816 0.008312587 -0.009166169 0.010343439 0.002479970 -0.008955354 0.001835327 0.005726345 -0.008831355 -0.018685818 -0.000528371 -0.004690722 -0.001777132 0.000724720 -0.000080546 0.013036961 -0.001177265 -0.004980971 0.000887065 0.001984779 0.002006947 -0.003710232 -0.000996427 -0.002505589 0.004099344 -0.000768878 0.000706984 0.000274778 -0.004399457 0.003113983 -0.000899112 -0.002400447 -0.002600851 0.002354966 -0.002118297 0.003643129 -0.002766852 -0.002500316 -0.003108892 -0.003114337 -0.000760699 -0.002654766 -0.001645862 -0.001358253 0.000737003 0.008287004 -0.006244513 0.001429230 -0.000028727 -0.000375861 -0.001808013 0.000734903 -0.002150472 0.004338054 0.000730344 -0.000408798 0.001357262 0.000743673 0.001769000 -0.002845805 0.001898534 0.002202266 0.007744828 0.001436156 0.002191298 -0.003365258 0.002222338 -0.003420647 0.001992043 0.004810210 -0.001576525 -0.000209786 -0.003383018 0.001838361 0.008907128 -0.001682470 -0.004462399 0.006885540 -0.006641295 -0.006755882 0.002738411 0.064515342 0.010705235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.311620695629 -788.311645665409 -0.000024969780 -788.311645479625 0.000000185784 -788.311645814804 -0.000000335179 -788.311645848541 -0.000000033737 -788.311645852928 -0.000000004386 -788.311645853343 -0.000000000416 -788.311645853413 -0.000000000070 -788.311645853445 -0.000000000032 -788.311645853 9 7.843243541875e+02 -4.543861846626e+03 1.617235754198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 402653184 MDV= 96116160 LenX= 96116160 LenY= 96066435 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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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 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 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13255 0.85913 0.97858 0.86286 1.18882 1.14117 1.03273 0.31270 0.35701 0.33268 1.13233 0.85936 0.94521 0.90291 1.13214 1.29693 0.99971 0.35362 0.46657 0.17828 1.15938 0.83090 0.82986 0.73595 0.92117 1.13581 0.95834 0.07543 0.31355 0.12395 1.17439 0.81379 0.72212 0.58375 0.87256 0.83711 0.85301 -0.00572 0.00368 -0.02119 1.17431 0.81413 0.72262 0.65803 0.86395 0.88614 0.90515 0.11627 0.17453 0.21050 1.17434 0.81409 0.72616 0.68747 0.81370 0.93384 0.88047 0.07739 0.27178 0.11330 1.17436 0.81419 0.73054 0.63403 0.87003 0.87913 0.86885 0.11290 0.17762 0.14675 1.17429 0.81404 0.72489 0.69027 0.94360 0.85017 0.87785 0.18915 0.06033 0.17961 1.17440 0.81379 0.75248 0.44702 0.89204 0.77310 0.91201 -0.17332 0.16988 -0.24133 1.17428 0.81435 0.73454 0.68929 0.84749 0.92455 0.90917 0.13382 0.22058 0.19150 1.17472 0.81384 0.79620 0.36381 0.88387 0.81417 0.72478 0.02405 0.08871 0.12352 1.17427 0.81395 0.73969 0.57023 0.90164 0.82397 0.92590 0.06782 0.29156 0.22473 1.17434 0.81400 0.74751 0.57426 0.92679 0.78917 0.91068 0.09270 0.24446 0.13166 1.17447 0.81392 0.77351 0.32998 0.83024 0.80525 0.89172 0.01977 0.18382 -0.12077 1.17441 0.81410 0.75438 0.52639 0.91315 0.76092 0.93118 -0.03950 0.24019 0.14297 1.17421 0.81425 0.72747 0.71354 0.87759 0.93301 0.92443 0.16502 0.22336 0.24279 1.17434 0.81410 0.74894 0.56167 0.94242 0.79319 0.89259 0.13924 0.23467 0.06864 1.17435 0.81432 0.74794 0.68540 0.97629 0.95496 0.70417 0.23040 0.18449 0.06565 0.51630 0.25877 0.51425 0.23802 0.51849 0.24042 0.51107 0.27850 0.51355 0.28665 0.51761 0.25997 0.51019 0.24825 0.51311 0.25515 0.51322 0.26009 0.50889 0.29699 0.51310 0.26149 0.51706 0.24791 0.51895 0.24930 0.51639 0.25974 0.50240 0.26191 0.50667 0.24804 0.50285 0.22265 0.51173 0.23791 0.51181 0.26773 0.51309 0.24174 0.51218 0.27179 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.198228 -0.267077 -0.084338 0.166483 -0.525628 -0.492538 -0.408402 -0.504202 0.479927 -0.639558 0.192338 -0.533751 -0.405583 0.298092 -0.218178 -0.795671 -0.369793 -0.537973 0.224931 0.247730 0.241090 0.210427 0.199806 0.222420 0.241567 0.231735 0.226690 0.194123 0.225410 0.235032 0.231747 0.223871 0.235685 0.245293 0.274505 0.250353 0.220463 0.245173 0.216028 0.00000 -1.13850612e+00 -1.13838166e+00 9.54143031e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8938 -2.8935 2.4252 4.7569 -104.0308 -117.1904 -96.8253 -2.4516 5.9753 -0.6299 1.9847 -11.1749 9.1902 -2.4516 5.9753 -0.6299 -0.9022 -36.1120 -4.5177 -12.0421 -3.2521 10.3909 34.7157 -2.4295 15.5937 -10.1499 -4422.2998 -1521.8633 -952.6500 215.2301 59.4396 165.7516 119.0901 -10.2544 65.5159 -953.3907 -775.3825 -406.3278 -13.0132 5.7970 41.1792 0 -788.3116459 7.739E-9 2.702E-5 1.4755788,-8.3082516,6.8326728,-1.8227171,4.4424732,-0.4683139 C01 [X(C15H21N1O2)] -1.1385061 -1.1383817 0.954143 @ -0.000052930 -0.000028675 0.000042671 -0.000002858 -0.000033133 0.000004905 0.000051618 -0.000048273 0.000018121 -0.000020114 -0.000001844 0.000013676 0.000041445 0.000000388 -0.000033136 0.000002623 -0.000023807 0.000048452 -0.000054056 0.000064296 -0.000082673 0.000047312 -0.000024779 -0.000029846 0.000011685 -0.000039433 0.000022127 -0.000010812 0.000000809 0.000018935 0.000074592 0.000067127 0.000010016 -0.000076309 0.000031106 -0.000036100 0.000065606 0.000021998 0.000022800 0.000031250 0.000033813 -0.000019495 -0.000021334 -0.000004757 0.000011629 -0.000044965 -0.000079460 -0.000018913 -0.000024375 -0.000004280 0.000036848 0.000000092 0.000003061 0.000008667 -0.000004773 0.000004769 0.000011810 0.000013289 0.000023181 0.000002763 -0.000017778 0.000006118 0.000002867 0.000003902 0.000014549 -0.000002237 -0.000014291 -0.000012914 -0.000006687 0.000002508 -0.000000034 -0.000002485 0.000011717 -0.000035359 -0.000011672 -0.000015372 0.000024864 0.000013091 -0.000006668 0.000002096 -0.000006229 -0.000007830 0.000010151 -0.000005147 -0.000000667 -0.000006615 -0.000000902 -0.000021966 -0.000008162 -0.000000639 -0.000004586 -0.000003870 -0.000013343 -0.000000245 0.000004459 0.000009555 0.000042057 0.000030264 0.000002090 -0.000008152 0.000009159 0.000003824 0.000005519 0.000015904 -0.000000258 0.000000494 0.000002587 -0.000000781 -0.000001807 -0.000011267 -0.000010120 0.000001393 -0.000001915 -0.000018126 0.000004784 -0.000002120 -0.000006053 226.16599999999988 AuxInfo=1/0/N:16,10,18,15,13,17,5,7,12,8,6,11,9,14,4,3,1,2/CRV:4.3,5.3,6.3,9.3,12.3,13.3,14.3,17.1/rA:39O1ONCCCCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s3;s1s8;s9;s9;s2s12;s13;s11;s14s15;s2;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000217423 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:16,10,18,15,13,17,5,7,12,8,6,11,9,14,4,3,1,2/CRV:4.3,5.3,6.3,9.3,12.3,13.3,14.3,17.1/rA:39O1ONCCCCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s3;s1s8;s9;s9;s2s12;s13;s11;s14s15;s2;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24747.inp" -scrdir="/scratch/" chk=000217423-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 000217423 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000556 0.000087 0.104426 0.027722 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.573846e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1353.9901343207 222 516 222 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:16,10,18,15,13,17,5,7,12,8,6,11,9,14,4,3,1,2/CRV:4.3,5.3,6.3,9.3,12.3,13.3,14.3,17.1/rA:39O1ONCCCCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s3;s1s8;s9;s9;s2s12;s13;s11;s14s15;s2;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.999787 0.000000 4.658858 7.323142 0.000000 3.275938 5.045666 2.376146 0.000000 4.726760 5.331477 2.426721 1.571454 0.000000 3.777493 6.313722 1.478838 1.554133 2.395104 0.000000 5.378897 6.875703 1.494361 2.489489 1.558811 2.388193 0.000000 2.444122 5.569657 2.987062 1.584245 2.545210 2.592768 3.211943 0.000000 3.351730 3.777701 3.769347 1.532878 2.590581 2.584641 3.827916 2.561577 0.000000 5.775618 8.603688 1.468892 3.753509 3.729663 2.495832 2.499502 4.392448 5.009785 0.000000 1.261304 6.339262 3.610784 2.612437 3.912162 3.028575 4.336660 1.531513 3.259998 4.765251 0.000000 4.149887 2.495494 4.849129 2.550239 3.030712 3.870253 4.532750 3.252664 1.421755 6.163499 4.169273 0.000000 3.447820 4.223605 4.391991 2.575562 3.797695 2.957507 4.792977 3.533409 1.413952 5.385747 3.690596 2.441991 0.000000 4.879835 1.406919 6.138814 3.855529 4.390673 5.019735 5.879807 4.520149 2.459848 7.382297 5.198544 1.413400 2.819540 0.000000 4.302993 3.678682 5.786762 3.872917 4.949597 4.358260 6.082503 4.726968 2.455008 6.749803 4.826555 2.816698 1.415605 2.432843 0.000000 2.439839 7.832785 3.578388 3.584561 4.670826 3.442479 4.588010 2.594630 4.541653 4.389897 1.524774 5.573746 4.869995 6.663496 6.091469 0.000000 4.955886 2.382655 6.542191 4.383788 5.201412 5.225520 6.552500 5.142090 2.851214 7.642901 5.486511 2.457466 2.453646 1.417326 1.405663 6.896455 0.000000 6.448122 1.462629 7.438098 5.251855 5.206316 6.671245 6.751452 5.598892 4.309070 8.785039 6.596744 2.887767 5.124913 2.454775 4.885994 8.048089 3.723389 0.000000 4.948077 5.188676 3.253612 2.232171 1.104109 3.353507 2.224912 2.621619 3.089402 4.592166 4.140656 3.108953 4.450978 4.470114 5.485883 4.968256 5.507348 4.780822 0.000000 5.423137 4.953312 3.112399 2.198158 1.104354 2.867885 2.203259 3.469895 2.652149 4.203375 4.767029 2.893430 3.741547 4.076283 4.713586 5.616930 4.862320 4.897651 1.782744 0.000000 3.263581 6.795116 2.134887 2.242350 3.403253 1.105029 3.352838 2.813173 3.028504 2.836051 2.641899 4.414389 3.022907 5.441382 4.394001 2.848660 5.441956 7.278226 4.260013 3.927717 0.000000 4.569505 6.245269 2.172167 2.192719 2.756042 1.119747 2.814980 3.550785 2.717035 2.768326 4.010050 3.964227 2.809558 4.942704 4.078804 4.492267 4.997266 6.730611 3.831470 2.791387 1.794252 0.000000 6.346173 7.271170 2.166224 3.293357 2.203709 2.987308 1.115687 4.258487 4.416604 2.619745 5.360461 5.064436 5.275114 6.317641 6.487270 5.593899 6.947110 7.162349 2.909894 2.330083 3.996041 3.022113 0.000000 5.770455 7.488551 2.143078 3.217033 2.236236 3.276862 1.106553 3.473883 4.630740 2.989764 4.623332 5.200305 5.698648 6.592107 6.991382 4.702700 7.384829 7.183927 2.413052 3.013517 4.104157 3.865063 1.790670 0.000000 2.654753 4.888760 3.979531 2.190383 2.922807 3.521786 3.919682 1.105255 2.651231 5.422823 2.156146 2.848550 3.753715 4.028279 4.711094 3.415114 4.836684 4.782907 2.648131 3.720731 3.796368 4.346071 4.921564 4.104637 0.000000 3.297663 6.412258 2.714191 2.194146 2.573923 2.901153 2.802740 1.103746 3.477934 4.064375 2.160511 4.099903 4.510140 5.443010 5.758810 2.617390 6.160604 6.257793 2.503771 3.653255 3.219813 3.932714 3.915499 2.737645 1.801720 0.000000 6.476310 9.361056 2.117474 4.488083 4.217717 3.434836 2.756753 4.917511 5.861600 1.104931 5.360534 6.917130 6.376545 8.203477 7.755782 4.812161 8.579182 9.403166 4.911999 4.767407 3.794417 3.801387 2.815426 2.852176 5.917468 4.355467 0.000000 6.463671 8.644653 2.168296 4.139693 3.966855 2.850713 2.832219 5.087652 5.193778 1.119619 5.554838 6.311554 5.466074 7.437684 6.738127 5.352107 7.630024 8.887850 4.930377 4.148200 3.326412 2.666457 2.523018 3.512038 6.056396 4.880202 1.798381 0.000000 5.584567 9.053120 2.118736 4.164084 4.499309 2.745488 3.444756 4.652210 5.325756 1.105057 4.662776 6.605378 5.473288 7.757734 6.824412 4.068404 7.859867 9.355319 5.371931 5.014404 2.637028 3.062703 3.687126 3.912887 5.741076 4.424075 1.785698 1.799663 0.000000 4.581633 2.771049 4.889494 2.734383 2.740210 4.206041 4.292196 3.206200 2.178126 6.269979 4.399455 1.095137 3.432642 2.181941 3.911834 5.743257 3.450598 2.567351 2.449662 2.696063 4.881380 4.430786 4.851011 4.777536 2.629870 3.836960 6.879521 6.476167 6.837604 0.000000 3.385228 5.316537 4.078508 2.797739 4.125175 2.602813 4.796736 3.707705 2.181628 4.862332 3.562547 3.439855 1.094019 3.913231 2.171418 4.470229 3.435891 6.199946 4.921909 4.181165 2.356699 2.430292 5.265831 5.725051 4.193204 4.597110 5.907684 4.956390 4.765671 4.344807 0.000000 4.819685 4.546972 6.452734 4.751213 5.894447 4.982935 6.905380 5.582085 3.444353 7.265262 5.460059 3.912226 2.177741 3.425943 1.095564 6.607372 2.165404 5.849359 6.505722 5.649284 4.847088 4.613969 7.265521 7.851851 5.648777 6.615286 8.319541 7.202004 7.209880 5.007357 2.493835 0.000000 3.053020 8.317117 4.172499 4.233731 5.107969 4.292580 4.979584 2.965084 5.265491 4.999030 2.156245 6.126352 5.768229 7.257656 6.961454 1.108858 7.635434 8.368118 5.196347 6.140848 3.856326 5.390280 6.036540 4.850785 3.599530 2.695965 5.212740 6.035873 4.770322 6.127625 5.481059 7.543271 0.000000 2.598781 8.394416 4.355034 4.373626 5.599619 4.054397 5.515875 3.522954 5.127739 4.962543 2.175425 6.229206 5.175619 7.183501 6.297579 1.101588 7.222219 8.750046 5.975608 6.473689 3.216192 4.990465 6.461126 5.710032 4.278842 3.695020 5.447582 5.878303 4.417651 6.537197 4.626015 6.647024 1.795050 0.000000 3.246271 8.098123 2.699476 3.375353 4.254477 2.874579 3.852814 2.741869 4.565390 3.342591 2.173091 5.697424 4.938100 6.883711 6.274063 1.105966 7.139983 8.288858 4.693280 5.189057 2.378363 3.917132 4.783890 3.979354 3.756396 2.527265 3.724318 4.351840 3.029301 5.834590 4.451372 6.801950 1.773712 1.825688 0.000000 5.833200 2.561883 7.624742 5.477343 6.254661 6.293457 7.621123 6.192663 3.945003 8.696082 6.473916 3.439097 3.456271 2.169230 2.191924 7.891223 1.094050 4.021131 6.519787 5.854701 6.472096 6.011229 7.975041 8.455171 5.822716 7.220532 9.646980 8.639929 8.892265 4.341481 4.352480 2.524329 8.623596 8.155400 8.181268 0.000000 5.864527 2.132897 7.195246 4.993397 5.033419 6.502511 6.553423 5.032248 4.225042 8.609385 5.998726 2.874409 5.164508 2.772462 5.101304 7.434754 4.081187 1.107962 4.468250 4.962782 7.046204 6.745471 7.113954 6.866013 4.091781 5.652075 9.172666 8.850468 9.145283 2.376108 6.192044 6.100047 7.643843 8.157416 7.763466 4.505099 0.000000 7.412584 2.047754 8.529549 6.351794 6.269388 7.765087 7.803485 6.661754 5.377140 9.870005 7.625649 3.960557 6.105459 3.332061 5.709425 9.088730 4.429654 1.100068 5.801857 5.919038 8.364160 7.794061 8.176128 8.206436 5.801368 7.306157 10.477676 9.948587 10.450718 3.661371 7.193006 6.594065 9.376565 9.773236 9.364194 4.486226 1.804480 0.000000 6.751036 2.134328 7.002945 5.005657 4.657145 6.371077 6.152296 5.533687 4.239201 8.297415 6.709823 2.878501 5.193107 2.789222 5.136092 8.082159 4.111593 1.108191 4.222899 4.219073 7.115792 6.364482 6.441541 6.577572 4.833539 6.068809 8.861467 8.326690 8.969005 2.354164 6.229303 6.142637 8.409705 8.863877 8.179482 4.539253 1.809580 1.803960 0.000000 C15H21NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:16,10,18,15,13,17,5,7,12,8,6,11,9,14,4,3,1,2/CRV:4.3,5.3,6.3,9.3,12.3,13.3,14.3,17.1/rA:39O1ONCCCCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s3;s1s8;s9;s9;s2s12;s13;s11;s14s15;s2;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6327247 0.2582937 0.2331884 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= 57057 LenC2= 10369 LenP2D= 33698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.44D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 217 217 217 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -787.978813914275 -788.016056745238 -0.037242830964 -788.208763582324 -0.192706837086 -787.516927335882 0.691836246442 -788.243658473372 -0.726731137490 -788.311049265988 -0.067390792616 -788.311240926081 -0.000191660094 -788.311385978485 -0.000145052404 -788.311402227973 -0.000016249488 -788.311629487371 -0.000227259398 -788.311628940617 0.000000546754 -788.311629980867 -0.000001040250 -788.311630111783 -0.000000130916 -788.311630172643 -0.000000060860 -788.311630174256 -0.000000001613 -788.311630174430 -0.000000000173 -788.311630174418 0.000000000011 -788.311630174444 -0.000000000025 -788.311630174 18 7.843244453782e+02 -4.543862135978e+03 1.617235926105e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 402653184 MDV= 96115788 LenX= 96115788 LenY= 96066063 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923942. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.14D+02 6.08D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.15D+02 1.82D+00. 117 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 3.64D-01 5.04D-02. 117 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.51D-04 9.61D-04. 63 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.25D-08 1.02D-05. 4 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 8.88D-13 1.18D-07. 1 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 7.15D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 536 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.243 -2.262 150.624 1.301 20.253 150.604 355.214 -10.829 257.249 -1.030 60.814 276.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3145.100S Wed Dec 6 15:00:12 2017 -18.78695 -18.74447 -13.99330 -9.98100 -9.95775 -9.94824 -9.93047 -9.92427 -9.92167 -9.91626 -9.91136 -9.90305 -9.89926 -9.89920 -9.89847 -9.89451 -9.89152 -9.88858 -0.96212 -0.93918 -0.85315 -0.77544 -0.73850 -0.68503 -0.68207 -0.67070 -0.65687 -0.63502 -0.62542 -0.60224 -0.55278 -0.53785 -0.51462 -0.50364 -0.47607 -0.46473 -0.43956 -0.43428 -0.42857 -0.41801 -0.40920 -0.40565 -0.39783 -0.39017 -0.38753 -0.38134 -0.37236 -0.36587 -0.36234 -0.35072 -0.33894 -0.33410 -0.32823 -0.32418 -0.32295 -0.31652 -0.31359 -0.30345 -0.29776 -0.28900 -0.28152 -0.27088 -0.26625 -0.21615 -0.18981 -0.18436 -0.16617 -0.05932 -0.03050 -0.01760 0.04714 0.05733 0.07505 0.08418 0.09071 0.09286 0.09709 0.10414 0.10906 0.11385 0.11774 0.12102 0.13120 0.14474 0.14629 0.15113 0.15502 0.15504 0.16263 0.16691 0.17076 0.17298 0.17866 0.18511 0.18730 0.19375 0.19597 0.19950 0.21001 0.21775 0.22770 0.23154 0.23473 0.23671 0.23961 0.24813 0.25486 0.25921 0.27700 0.28451 0.29033 0.29749 0.30109 0.30462 0.30490 0.31392 0.32078 0.33137 0.33828 0.34982 0.35499 0.35929 0.37084 0.37933 0.38138 0.38498 0.39321 0.40180 0.40583 0.41251 0.41795 0.42493 0.42719 0.43014 0.43676 0.46140 0.46986 0.47415 0.48079 0.48154 0.50047 0.50365 0.52662 0.53853 0.54814 0.56659 0.57877 0.58699 0.59656 0.61052 0.63117 0.65783 0.66599 0.67894 0.69538 0.72402 0.74472 0.76704 0.79428 0.80957 0.82275 0.82590 0.84228 0.85055 0.87041 0.88063 0.90237 0.91575 0.94497 0.94909 0.96383 0.96939 0.99048 1.00463 1.01523 1.03360 1.04497 1.05133 1.05468 1.07012 1.08543 1.09205 1.10494 1.11416 1.13003 1.14218 1.17488 1.18661 1.19076 1.19292 1.19907 1.21146 1.24017 1.24961 1.27517 1.29938 1.33777 1.37388 1.39002 1.48300 1.53808 1.58067 1.69854 1.79372 22.34412 22.46057 22.51574 22.53382 22.56207 22.56982 22.58780 22.62124 22.63623 22.64948 22.66132 22.69035 22.72666 22.74794 22.80467 31.54695 41.55216 41.56559 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.198251 -0.267105 -0.084188 0.166766 -0.525724 -0.492886 -0.408335 -0.504176 0.479829 -0.639680 0.192392 -0.533776 -0.405561 0.298140 -0.218282 -0.795664 -0.369763 -0.537975 0.224952 0.247743 0.241169 0.210498 0.199789 0.222411 0.241558 0.231685 0.226718 0.194113 0.225431 0.235040 0.231753 0.223923 0.235674 0.245271 0.274497 0.250341 0.220457 0.245190 0.216029 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 O O N C C C C C C C C C C C C C C C -0.198251 -0.267105 -0.084188 0.166766 -0.053029 -0.041219 0.013866 -0.030933 0.479829 0.006581 0.192392 -0.298737 -0.173808 0.298140 0.005641 -0.040222 -0.119422 0.143700 0.00000 9.43335886e-01 -1.55449014e+00 -4.42028969e-01 2.15242705e+02 -2.26163036e+00 1.50623951e+02 1.30129951e+00 2.02532826e+01 1.50603890e+02 -4.7589 -0.0008 0.0005 0.0008 4.3991 10.8199 25.2064 34.6109 62.7032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5642 34.3579 62.6978 77.9851 82.6988 96.4048 104.2882 145.9411 151.7102 193.8285 201.4184 220.0196 231.7135 254.7212 265.4679 270.5116 302.7783 311.6031 327.9459 388.1329 404.7683 434.3311 449.3492 461.5992 506.8269 543.6344 561.3354 596.6782 630.9745 645.9759 700.4252 727.1049 785.1047 791.4112 815.6466 833.9178 847.8673 861.0181 884.1191 890.0187 923.0462 950.6427 972.1225 977.5247 984.0631 1000.7967 1001.7007 1015.2275 1031.3650 1052.8944 1083.2417 1093.8316 1112.0470 1112.5116 1127.4893 1155.4537 1156.1433 1170.8271 1179.7099 1190.6187 1198.5439 1213.6515 1215.8504 1238.3367 1247.8921 1270.3708 1285.1976 1306.0185 1321.2079 1338.8049 1348.1968 1368.1296 1388.4017 1419.2028 1432.7958 1440.9725 1445.2166 1446.7222 1458.5982 1465.3229 1465.9384 1470.0208 1475.6684 1478.2687 1488.5506 1491.9035 1504.8732 1601.9371 1608.3261 1629.0885 2854.2347 2862.7668 2898.1399 2953.6475 2968.0720 3002.5047 3009.5287 3011.8963 3017.8230 3025.9327 3039.3373 3050.4049 3072.3520 3073.6414 3080.5541 3114.9806 3121.0676 3134.1915 3144.6614 3159.3876 3172.5073 4.0543 4.7353 5.3799 3.0965 2.3602 3.4325 3.5395 3.2904 2.3180 1.9831 1.6736 1.1604 1.5603 2.4951 2.5898 2.0798 4.0003 3.0872 2.9377 2.0972 2.4716 3.7807 3.5682 2.9385 3.0376 4.7517 3.3887 4.1864 4.2928 4.7913 1.9385 3.7790 2.8498 1.5015 3.7860 1.4178 4.0617 1.6995 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