Gaussian 09 GINC-KIMIK2075 CBGUSER 000222271 EM64L-G09RevD.01 30-Nov-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 168.10849999999994 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,5,12,13,4,3,1,2/E:(2,3)(4,5)/CRV:8.3,9.3,12.1,13.1/rA:29O1O1NNCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s3s11;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9822.inp" -scrdir="/scratch/" chk=000222271.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 000222271 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 16 16 14 14 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 15.9949146 14.0030740 14.0030740 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 2 2 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 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 12 13 27 13 28 29 6 7 11 14 8 15 16 9 17 18 10 19 20 10 21 22 23 24 12 25 26 1.2064 1.2088 1.4318 1.444 1.0225 1.4113 1.0071 1.014 1.542 1.5407 1.5466 1.1201 1.535 1.1061 1.1058 1.535 1.1073 1.1052 1.5348 1.1059 1.1075 1.5346 1.1078 1.1061 1.1059 1.1066 1.5126 1.1129 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 13 28 6 6 6 7 7 11 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 5 5 5 12 12 25 1 1 3 2 2 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 27 27 28 29 29 7 11 14 11 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 12 25 26 25 26 26 3 11 11 3 4 4 123.6062 118.8318 117.1634 121.1796 116.411 114.3088 110.6027 109.5864 108.544 111.2552 108.5801 108.1938 110.7701 110.1712 110.162 109.6682 109.6956 106.2726 110.7834 110.15 110.2825 109.3899 109.7259 106.4097 111.3229 109.8077 109.8017 109.9997 109.7516 106.019 111.4575 109.7145 109.7687 109.8173 110.0241 105.9078 111.0978 109.9472 109.8223 109.9394 109.8217 106.0894 110.5575 109.288 110.3849 107.6984 113.3006 105.3884 121.1574 124.8646 113.9131 124.3888 122.1229 113.2689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 27 27 12 12 27 27 28 28 29 29 7 7 7 11 11 11 14 14 14 6 6 6 11 11 11 14 14 14 6 6 6 7 7 7 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 5 5 25 25 26 26 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 1 11 1 11 2 4 2 4 2 3 2 3 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 12 25 26 12 25 26 12 25 26 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 1 3 1 3 1 3 16.015 -166.7797 -171.446 5.7593 36.3124 -148.986 -136.3419 38.3598 -158.3225 26.8398 -11.4173 173.745 56.7079 -64.8133 178.2575 179.7218 58.2005 -58.7286 -62.3142 176.1645 59.2354 -56.5498 -177.7157 65.1278 -178.5893 60.2447 -56.9118 62.4505 -58.7155 -175.8719 168.9468 50.5722 -64.8933 -68.4263 173.1991 57.7336 50.7648 -67.6098 176.9247 -56.2253 -178.2867 65.5185 65.5915 -56.4699 -172.6648 -178.0488 59.8898 -56.3051 56.0 -65.8567 178.1557 177.6138 55.7571 -60.2305 -66.0038 172.1395 56.1519 55.3753 177.3054 -66.3215 177.3255 -60.7444 55.6286 -66.3975 55.5326 171.9056 -55.2856 -177.2202 66.4116 66.5116 -55.423 -171.7912 -177.2938 60.7716 -55.5966 -80.0067 102.9082 39.3328 -137.7524 155.4821 -21.603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5640 LenP2D= 19095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.78D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00242 0.00458 0.00478 0.00575 0.00815 0.01188 0.01263 0.01466 0.01674 0.01818 0.01853 0.03531 0.03584 0.03649 0.03864 0.04138 0.04243 0.04632 0.04764 0.04786 0.04815 0.05181 0.05391 0.05479 0.05524 0.05920 0.06402 0.08053 0.08090 0.08099 0.08107 0.08122 0.08329 0.08586 0.09138 0.12034 0.12085 0.12746 0.14161 0.15431 0.15725 0.15888 0.15971 0.17535 0.20506 0.20873 0.21563 0.23484 0.24761 0.25098 0.26453 0.27136 0.27390 0.27737 0.28267 0.28811 0.29382 0.29636 0.31156 0.31854 0.32260 0.32845 0.32881 0.32896 0.32975 0.33022 0.33033 0.33042 0.33048 0.33085 0.33163 0.33291 0.37636 0.39210 0.43104 0.44013 0.45748 0.47290 0.81632 0.99233 RFO step: Lambda=-4.85225376D-08. 1 2 3 0.00136945 0.00000157 0.00000000 0.00000061 0.00000020 0.00000020 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 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 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 2.37091 2.36716 2.67680 2.71172 1.93259 2.63962 1.92475 1.92418 2.92818 2.92802 2.93743 2.09732 2.92517 2.10067 2.09490 2.92523 2.09285 2.10159 2.92275 2.09272 2.09667 2.92421 2.09647 2.09234 2.09242 2.09808 2.89936 2.09257 2.09605 2.21164 2.02794 2.04129 2.15292 2.03450 2.07241 1.93117 1.93382 1.89203 1.94982 1.88947 1.86488 1.94742 1.90582 1.91783 1.90472 1.92128 1.86482 1.94957 1.92073 1.90039 1.91727 1.90475 1.86922 1.94410 1.91961 1.90415 1.92497 1.90498 1.86413 1.94360 1.90227 1.91999 1.90625 1.92670 1.86306 1.93928 1.92246 1.90599 1.92367 1.90647 1.86431 1.94470 1.89852 1.91400 1.87002 1.95643 1.87762 2.15864 2.13349 1.99101 2.18147 2.15011 1.95099 0.12943 -3.02200 -3.08781 0.04395 0.35691 -2.82170 -2.70854 0.39605 -2.87310 0.30473 0.03457 -3.07079 0.96294 -1.14407 3.09905 3.13553 1.02851 -1.01155 -1.10652 3.06964 1.02958 -0.96175 -3.09625 1.14307 -3.12518 1.02351 -1.02037 1.10927 -1.02523 -3.06910 2.95140 0.89374 -1.15534 -1.16984 3.05568 1.00660 0.89364 -1.16402 3.07008 -0.96991 -3.10969 1.13422 1.13775 -1.00203 -3.04130 -3.10403 1.03937 -0.99990 0.96585 -1.13831 3.10777 3.10233 0.99817 -1.03893 -1.13642 3.04260 1.00550 0.96251 3.09934 -1.14163 3.09921 -1.04715 0.99506 -1.14113 0.99570 3.03791 -0.95982 -3.09595 1.14403 1.14200 -0.99413 -3.03733 -3.09788 1.04918 -0.99403 -1.03878 2.11248 1.03598 -2.09595 3.09195 -0.03997 -0.00011 0.00003 0.00001 -0.00009 0.00001 0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 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0.00006 0.00003 -0.00010 0.00007 -0.00008 0.00002 -0.00030 -0.00064 -0.00015 -0.00048 -0.00161 -0.00122 -0.00175 -0.00137 0.00007 -0.00031 0.00001 -0.00037 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00006 -0.00005 -0.00001 -0.00002 -0.00001 -0.00037 -0.00039 -0.00038 -0.00035 -0.00037 -0.00036 -0.00040 -0.00042 -0.00040 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00003 -0.00005 -0.00006 -0.00004 -0.00007 -0.00004 -0.00003 -0.00005 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 0.00004 0.00004 0.00002 0.00002 0.00003 0.00003 0.00004 0.00004 0.00143 0.00176 0.00150 0.00183 0.00139 0.00172 -0.00009 0.00005 0.00003 -0.00023 0.00003 0.00007 -0.00002 -0.00004 0.00011 -0.00004 -0.00013 0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00003 0.00017 -0.00010 -0.00005 -0.00006 -0.00007 -0.00001 -0.00004 0.00001 0.00005 0.00007 -0.00009 0.00001 0.00005 0.00006 -0.00001 -0.00003 -0.00003 -0.00003 -0.00008 -0.00002 -0.00001 0.00007 0.00004 -0.00001 -0.00001 0.00007 -0.00003 0.00000 -0.00004 0.00000 0.00003 0.00005 -0.00005 0.00001 -0.00004 0.00000 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00010 -0.00008 0.00005 -0.00007 0.00003 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00039 -0.00035 -0.00030 -0.00025 -0.00060 -0.00078 -0.00070 -0.00087 0.00024 0.00041 -0.00041 -0.00024 0.00001 -0.00001 0.00000 0.00008 0.00005 0.00006 0.00012 0.00009 0.00010 -0.00009 -0.00011 -0.00009 -0.00012 -0.00014 -0.00012 -0.00011 -0.00014 -0.00011 0.00126 0.00134 0.00140 0.00126 0.00134 0.00140 0.00119 0.00127 0.00133 0.00008 0.00003 0.00001 0.00016 0.00011 0.00009 0.00008 0.00003 0.00001 0.00018 0.00011 0.00011 0.00015 0.00008 0.00009 0.00021 0.00014 0.00015 -0.00007 -0.00005 -0.00005 0.00001 0.00003 0.00004 -0.00001 0.00001 0.00002 -0.00010 -0.00012 -0.00013 0.00000 -0.00002 -0.00004 -0.00002 -0.00004 -0.00006 0.00028 0.00024 0.00020 0.00015 0.00013 0.00008 -0.00014 0.00007 0.00013 -0.00031 0.00001 0.00014 0.00000 -0.00004 0.00008 0.00000 -0.00019 0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00006 0.00005 -0.00002 0.00026 -0.00024 -0.00001 0.00004 -0.00012 -0.00006 -0.00004 0.00008 0.00003 0.00001 -0.00010 0.00001 0.00003 0.00006 -0.00001 -0.00003 -0.00003 -0.00002 -0.00005 -0.00005 -0.00002 0.00008 0.00004 0.00001 0.00000 0.00006 -0.00004 0.00000 -0.00003 0.00001 0.00000 0.00006 -0.00004 0.00001 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00011 -0.00002 0.00009 -0.00009 -0.00001 -0.00009 0.00005 0.00006 -0.00011 0.00006 -0.00008 0.00002 -0.00070 -0.00098 -0.00045 -0.00073 -0.00221 -0.00200 -0.00245 -0.00224 0.00031 0.00010 -0.00040 -0.00060 0.00001 -0.00001 -0.00002 0.00005 0.00003 0.00002 0.00013 0.00011 0.00010 -0.00009 -0.00011 -0.00009 -0.00017 -0.00020 -0.00017 -0.00013 -0.00015 -0.00013 0.00089 0.00095 0.00102 0.00091 0.00096 0.00104 0.00080 0.00085 0.00093 0.00006 0.00002 0.00000 0.00014 0.00010 0.00008 0.00008 0.00004 0.00002 0.00014 0.00008 0.00006 0.00009 0.00004 0.00002 0.00017 0.00012 0.00009 -0.00005 -0.00004 -0.00004 0.00002 0.00003 0.00004 0.00001 0.00002 0.00003 -0.00007 -0.00008 -0.00009 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00171 0.00199 0.00169 0.00198 0.00152 0.00180 2.37077 2.36723 2.67693 2.71141 1.93260 2.63976 1.92475 1.92414 2.92826 2.92801 2.93725 2.09735 2.92516 2.10066 2.09489 2.92520 2.09284 2.10159 2.92273 2.09271 2.09666 2.92423 2.09646 2.09233 2.09242 2.09807 2.89942 2.09263 2.09603 2.21190 2.02771 2.04128 2.15296 2.03438 2.07235 1.93114 1.93390 1.89206 1.94983 1.88937 1.86489 1.94744 1.90588 1.91782 1.90469 1.92124 1.86480 1.94952 1.92069 1.90037 1.91734 1.90479 1.86922 1.94411 1.91966 1.90411 1.92497 1.90495 1.86414 1.94360 1.90233 1.91996 1.90626 1.92666 1.86307 1.93927 1.92247 1.90598 1.92368 1.90647 1.86432 1.94481 1.89851 1.91408 1.86993 1.95642 1.87752 2.15868 2.13355 1.99090 2.18153 2.15003 1.95101 0.12873 -3.02298 -3.08825 0.04322 0.35470 -2.82369 -2.71099 0.39381 -2.87279 0.30483 0.03418 -3.07140 0.96296 -1.14408 3.09903 3.13558 1.02854 -1.01153 -1.10639 3.06975 1.02968 -0.96184 -3.09636 1.14298 -3.12535 1.02331 -1.02054 1.10914 -1.02538 -3.06922 2.95228 0.89468 -1.15432 -1.16894 3.05664 1.00764 0.89444 -1.16316 3.07101 -0.96985 -3.10967 1.13422 1.13789 -1.00193 -3.04122 -3.10395 1.03941 -0.99988 0.96599 -1.13822 3.10783 3.10243 0.99821 -1.03892 -1.13625 3.04272 1.00559 0.96246 3.09930 -1.14167 3.09923 -1.04712 0.99510 -1.14112 0.99572 3.03794 -0.95989 -3.09603 1.14395 1.14201 -0.99413 -3.03734 -3.09787 1.04917 -0.99404 -1.03707 2.11447 1.03767 -2.09397 3.09346 -0.03817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000013 0.007747 0.001369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.010831e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 12 13 27 13 28 29 6 7 11 14 8 15 16 9 17 18 10 19 20 10 21 22 23 24 12 25 26 1.2546 1.2526 1.4165 1.435 1.0227 1.3968 1.0185 1.0182 1.5495 1.5494 1.5544 1.1099 1.5479 1.1116 1.1086 1.548 1.1075 1.1121 1.5467 1.1074 1.1095 1.5474 1.1094 1.1072 1.1073 1.1103 1.5343 1.1073 1.1092 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 13 13 13 28 6 6 6 7 7 11 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 5 5 5 12 12 25 1 1 3 2 2 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 27 27 28 29 29 7 11 14 11 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 12 25 26 25 26 26 3 11 11 3 4 4 126.7176 116.1926 116.9575 123.3531 116.5682 118.7403 110.6481 110.7994 108.4053 111.7165 108.2587 106.8496 111.5787 109.1955 109.8835 109.1322 110.0811 106.8463 111.7021 110.0499 108.8846 109.8514 109.1341 107.0982 111.3889 109.9854 109.0995 110.2925 109.1474 106.8067 111.3601 108.992 110.0075 109.2201 110.392 106.7453 111.1126 110.1489 109.2049 110.2182 109.2327 106.8172 111.423 108.7774 109.6639 107.1443 112.0954 107.5796 123.6809 122.24 114.0767 124.989 123.192 111.7833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 27 27 12 12 27 27 28 28 29 29 7 7 7 11 11 11 14 14 14 6 6 6 11 11 11 14 14 14 6 6 6 7 7 7 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 5 5 25 25 26 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 1 11 1 11 2 4 2 4 2 3 2 3 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 12 25 26 12 25 26 12 25 26 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 1 3 1 3 1 7.4156 -173.1476 -176.9184 2.5184 20.4492 -161.6713 -155.1878 22.6917 -164.6164 17.4595 1.9807 -175.9434 55.1726 -65.5506 177.5623 179.6528 58.9295 -57.9576 -63.3992 175.8776 58.9905 -55.1043 -177.4019 65.4928 -179.0598 58.6425 -58.4627 63.5565 -58.7411 -175.8464 169.1025 51.2073 -66.1964 -67.0271 175.0777 57.674 51.2018 -66.6934 175.9029 -55.5719 -178.1723 64.9859 65.1884 -57.4121 -174.2538 -177.848 59.5515 -57.2902 55.3392 -65.2202 178.062 177.7506 57.1912 -59.5266 -65.1122 174.3284 57.6107 55.1476 177.5789 -65.4108 177.5714 -59.9973 57.013 -65.382 57.0493 174.0596 -54.9937 -177.3849 65.5483 65.4315 -56.9597 -174.0265 -177.4955 60.1133 -56.9534 -59.5179 121.0362 59.3571 -120.0888 177.1555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:10,8,9,6,7,11,5,12,13,4,3,1,2/E:(2,3)(4,5)/CRV:8.3,9.3,12.1,13.1/rA:29O1O1NNCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s3s11;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.972642 0.000000 2.300606 2.349053 0.000000 4.107612 2.295091 2.384777 0.000000 3.180508 4.872346 3.406713 5.742621 0.000000 4.498262 6.401272 4.757248 7.102255 1.541996 0.000000 3.906883 4.587839 3.386122 5.418054 1.540738 2.534493 0.000000 5.570920 7.216570 5.884538 8.162015 2.532316 1.534977 2.962504 0.000000 5.107485 5.673671 4.845468 6.749935 2.531515 2.960717 1.535017 2.531050 0.000000 6.014037 7.028387 5.878439 7.943517 2.966467 2.534767 2.536674 1.534792 1.534601 0.000000 2.414394 4.390964 2.468538 4.832315 1.546582 2.523607 2.548232 3.892343 3.908302 4.392888 0.000000 1.206366 3.003637 1.431817 3.682368 2.514484 3.858370 3.085775 5.038938 4.476552 5.349600 1.512560 0.000000 2.877069 1.208809 1.443985 1.411344 4.593556 6.044467 4.358884 7.036877 5.657880 6.890035 3.832123 2.534534 0.000000 2.901170 4.780002 3.775041 6.046684 1.120065 2.175056 2.174431 2.781600 2.782480 3.343370 2.174444 2.669096 4.754586 0.000000 5.042308 6.763175 4.869560 7.122320 2.185719 1.106064 2.821774 2.173106 3.382226 2.824195 2.751248 4.202859 6.233197 3.098753 0.000000 4.540829 6.854083 5.187453 7.566782 2.185393 1.105787 3.496829 2.173251 3.963797 3.490432 2.755310 4.089646 6.495387 2.504581 1.769624 0.000000 3.480513 3.584233 2.796134 4.602586 2.185248 3.498203 1.107275 3.963419 2.170463 3.490415 2.799182 2.749176 3.489854 2.501128 3.834777 4.343369 0.000000 4.492302 4.977927 3.459058 5.342846 2.185386 2.825381 1.105202 3.389375 2.173237 2.830493 2.773740 3.465786 4.517339 3.098255 2.663322 3.834123 1.771713 0.000000 6.511469 8.274496 6.818364 9.111152 3.492146 2.174798 3.963785 1.105934 3.490105 2.177093 4.693065 5.964024 8.034012 3.792614 2.485512 2.507802 5.009278 4.212059 0.000000 5.482927 7.233225 6.171879 8.450348 2.820660 2.175888 3.393374 1.107495 2.828439 2.175083 4.230258 5.181857 7.216855 2.609061 3.087536 2.485424 4.214432 4.083431 1.767945 0.000000 4.984228 5.593827 5.129406 7.010422 2.821824 3.395055 2.175007 2.830450 1.107766 2.175961 4.247472 4.604868 5.794491 2.612098 4.080480 4.220862 2.476736 3.086351 3.837417 2.678300 0.000000 5.824886 5.868624 5.235699 6.854570 3.490939 3.961527 2.174430 3.490450 1.106064 2.177334 4.715311 5.139153 5.881594 3.793599 4.203200 5.008551 2.505641 2.483469 4.329746 3.835981 1.766971 0.000000 6.907450 7.823026 6.868260 8.872813 3.962916 3.492436 3.493691 2.176415 2.176147 1.105924 5.442458 6.331022 7.792898 4.150229 3.832195 4.326731 4.324526 3.837583 2.519996 2.483567 2.483737 2.520316 0.000000 6.505875 7.400624 6.033690 8.014949 3.406482 2.832809 2.835872 2.175340 2.175164 1.106625 4.612266 5.677999 7.108431 4.056438 2.673417 3.834802 3.838786 2.682212 2.485667 3.088210 3.088799 2.485722 1.768059 0.000000 2.633364 5.134638 3.286825 5.561585 2.183503 2.680663 3.503644 4.130984 4.706412 4.960622 1.112946 2.133076 4.596978 2.551383 2.968087 2.443323 3.836914 3.761221 4.780337 4.373567 4.952212 5.616641 5.972979 5.219146 0.000000 3.286691 4.809986 2.583381 4.762235 2.191552 2.810814 2.783270 4.221688 4.202495 4.567050 1.104818 2.197836 4.025708 3.099862 2.582866 3.165619 3.131382 2.550450 4.897963 4.797321 4.780971 4.869206 5.667144 4.517403 1.764043 0.000000 3.192961 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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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13244 0.85922 0.97603 0.82632 1.23736 1.07448 1.10072 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0.24630 0.51516 0.29239 0.51603 0.28056 0.51557 0.24816 0.51564 0.30321 0.51605 0.28392 0.51412 0.28325 0.51352 0.28304 0.51581 0.28333 0.51605 0.28066 0.51486 0.29481 0.50625 0.25213 0.51423 0.26812 0.49333 0.19294 0.50032 0.19564 0.49279 0.17293 -0.4631 2.7913 -5.0815 5.8161 -66.5099 -79.8716 -82.6133 6.7695 -14.4742 -2.3066 9.8217 -3.5400 -6.2817 6.7695 -14.4742 -2.3066 127.7176 -15.1732 -9.3900 4.9201 10.8079 -43.1533 6.2950 -5.5446 -2.2098 -3.7115 -2938.5657 -584.7884 -414.1594 71.1136 -192.1975 46.1202 -64.4295 -17.3455 -94.7616 -692.4181 -640.9087 -159.0233 -33.5216 -16.8891 21.0661 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 0 168.10849999999994 AuxInfo=1/0/N:10,8,9,6,7,11,5,12,13,4,3,1,2/E:(2,3)(4,5)/CRV:8.3,9.3,12.1,13.1/rA:29O1O1NNCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s3s11;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.959083 0.000000 2.356208 2.385325 0.000000 4.280786 2.331525 2.344774 0.000000 3.056534 5.224689 3.588593 5.889655 0.000000 4.436491 6.731709 4.901971 7.183596 1.549526 0.000000 3.711058 5.079017 3.712755 5.737355 1.549441 2.548536 0.000000 5.450102 7.688225 6.113737 8.368830 2.561525 1.547934 2.982222 0.000000 4.879404 6.291738 5.208789 7.165008 2.563353 2.984039 1.547964 2.551631 0.000000 5.842582 7.589379 6.187596 8.261501 2.999377 2.556262 2.556489 1.546650 1.547427 0.000000 2.445791 4.496008 2.476633 4.783081 1.554423 2.554966 2.568919 3.937003 3.947300 4.438661 0.000000 1.254632 3.026510 1.416502 3.689050 2.551941 3.912023 3.119811 5.106327 4.529041 5.413178 1.534275 0.000000 2.975492 1.252647 1.434983 1.396825 4.832799 6.240380 4.748542 7.352016 6.136183 7.296399 3.859661 2.548762 0.000000 2.695048 5.174526 3.943000 6.235846 1.109854 2.172275 2.170278 2.814363 2.815692 3.380856 2.155952 2.683965 5.024350 0.000000 5.020294 7.031018 4.983684 7.133243 2.183903 1.111628 2.828927 2.181684 3.396191 2.835449 2.779410 4.250019 6.369918 3.090100 0.000000 4.533325 7.104390 5.253867 7.560997 2.190528 1.108572 3.510657 2.191667 3.990154 3.516805 2.781017 4.140418 6.611444 2.499851 1.782951 0.000000 3.236866 4.141828 3.182724 5.028337 2.191782 3.510990 1.107487 3.986524 2.187932 3.514327 2.806355 2.765891 3.966966 2.497863 3.839724 4.354718 0.000000 4.362724 5.395453 3.762453 5.605145 2.180138 2.823976 1.112112 3.392451 2.182095 2.835038 2.788551 3.499268 4.847615 3.086248 2.649593 3.833980 1.785372 0.000000 6.420658 8.717099 7.019621 9.269438 3.519752 2.189576 3.987690 1.107418 3.514184 2.192382 4.739118 6.032571 8.313085 3.822921 2.501264 2.528129 5.035205 4.218977 0.000000 5.318680 7.723493 6.391020 8.681971 2.837702 2.179687 3.393035 1.109508 2.830666 2.179184 4.260883 5.234751 7.546382 2.637244 3.093596 2.500987 4.218250 4.073761 1.779864 0.000000 4.706321 6.269661 5.492724 7.475954 2.840266 3.396974 2.178240 2.832303 1.109405 2.180732 4.271361 4.648652 6.313432 2.639712 4.078668 4.224712 2.494590 3.093031 3.842676 2.659637 0.000000 5.580024 6.527603 5.634597 7.344741 3.521002 3.988769 2.189737 3.514623 1.107218 2.194187 4.752339 5.183798 6.408190 3.823745 4.222070 5.038051 2.524185 2.503074 4.359908 3.841593 1.778913 0.000000 6.718671 8.446256 7.201439 9.245870 4.002676 3.516359 3.517124 2.190427 2.191997 1.107262 5.492454 6.400419 8.247350 4.202869 3.844558 4.357486 4.355221 3.845499 2.534867 2.499412 2.501700 2.538779 0.000000 6.347259 7.891428 6.303085 8.263275 3.413960 2.837532 2.839274 2.180487 2.181529 1.110258 4.633982 5.716315 7.450757 4.068421 2.664629 3.845836 3.845604 2.665666 2.502724 3.092429 3.093809 2.504921 1.780463 0.000000 2.738987 5.133199 3.179771 5.394293 2.179580 2.711375 3.514194 4.172970 4.736020 5.002605 1.107342 2.140525 4.513477 2.516067 3.008032 2.473746 3.831798 3.770855 4.828380 4.400738 4.959837 5.645311 6.019013 5.242534 0.000000 3.351042 4.836922 2.543686 4.612793 2.192458 2.847442 2.794633 4.266266 4.231536 4.607050 1.109184 2.205572 3.969277 3.080940 2.618214 3.202234 3.125082 2.553470 4.948501 4.828769 4.797266 4.895837 5.709260 4.533031 1.788416 0.000000 3.227683 3.229625 1.022681 2.484619 3.705537 4.820999 3.737210 6.089299 5.272365 6.109125 2.540679 2.081148 2.106087 4.314392 4.672548 5.232743 3.400682 3.486960 6.908689 6.536070 5.748920 5.643719 7.165477 6.044930 3.281205 2.151514 0.000000 4.688971 3.244326 2.556032 1.018536 6.003530 7.149912 5.952494 8.431043 7.441761 8.393887 4.759959 3.912525 2.133763 6.478743 6.969514 7.479454 5.402154 5.676527 9.251373 8.838592 7.858617 7.663578 9.425980 8.293060 5.285938 4.402866 2.345394 0.000000 4.989643 2.541948 3.273081 1.018231 6.786099 8.128530 6.547122 9.262909 7.910520 9.088165 5.742472 4.557429 2.064022 7.065451 8.106610 8.522682 5.747163 6.445849 10.192636 9.537413 8.170612 8.011165 10.036310 9.109815 6.355473 5.614090 3.483920 1.752591 0.000000 1.7927439 0.3257978 0.3122100 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5595 LenP2D= 18900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.93D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -611.339667615357 -611.152835427520 0.186832187838 -611.603955154636 -0.451119727116 -611.694790740207 -0.090835585572 -611.743363894824 -0.048573154616 -611.750886730040 -0.007522835216 -611.751411890881 -0.000525160841 -611.751462456937 -0.000050566056 -611.751465659443 -0.000003202506 -611.751562755800 -0.000097096357 -611.751562810077 -0.000000054277 -611.751562925863 -0.000000115786 -611.751563003859 -0.000000077997 -611.751563025319 -0.000000021460 -611.751563025645 -0.000000000326 -611.751563025665 -0.000000000020 -611.751563025664 0.000000000001 -611.751563026 17 6.092198030755e+02 -3.063922819309e+03 1.024867825077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.82213874e-01 1.09816514e+00 -1.99922129e+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 8 8 7 7 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 0.015099713 -0.009161974 0.071586368 0.001134923 -0.048221085 0.046152674 0.001822810 0.000304772 -0.003197091 -0.006044922 0.003416215 0.007195796 0.001051627 0.004301330 0.000917751 -0.001446125 0.000444395 0.005067688 0.004097214 -0.006772269 0.004635324 -0.007544627 0.003815731 0.000576389 -0.000045950 -0.007464643 -0.004029056 -0.006150751 -0.004358579 -0.000031018 -0.004838106 0.010294613 0.005625731 -0.000864474 0.009402720 -0.070566625 0.002665146 0.039719143 -0.045746634 0.000028366 0.002800376 -0.005433631 0.000919128 -0.000050096 -0.003288539 0.000931340 0.001170933 0.001563511 0.000120425 0.000170782 0.000170111 -0.001172373 0.003107797 -0.003001372 -0.001388957 0.000671827 -0.000213814 0.001366828 -0.000945188 0.000900426 0.000145861 0.001033155 0.001466694 0.000099837 -0.000983563 -0.000892889 -0.001029903 -0.000833468 0.000153176 0.001060957 0.001567848 -0.001735697 0.000898834 -0.004681626 0.000286241 0.000881122 -0.003122396 -0.003395756 -0.000359453 0.001002688 0.000434854 -0.002921943 0.012270675 -0.005856953 0.001483455 -0.008900114 0.000656341 0.071586368 0.015033271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.762088515321 -611.762148260056 -0.000059744735 -611.762147579740 0.000000680316 -611.762148628702 -0.000001048963 -611.762148728863 -0.000000100160 -611.762148740190 -0.000000011328 -611.762148741146 -0.000000000956 -611.762148741239 -0.000000000093 -611.762148741249 -0.000000000010 -611.762148741 9 6.087423630813e+02 -3.040549283170e+03 1.013505521179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 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 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 -18.742756 -18.741780 -14.048584 -14.032795 -10.044181 -10.013457 -9.912182 -9.904040 -9.891303 -9.888694 -9.888641 -9.887235 -9.886922 -0.975812 -0.949916 -0.864670 -0.826568 -0.756936 -0.703290 -0.665106 -0.644267 -0.595841 -0.544887 -0.533407 -0.528744 -0.516765 -0.492089 -0.476102 -0.435140 -0.421125 -0.411270 -0.386921 -0.386139 -0.377942 -0.370589 -0.359532 -0.345840 -0.344905 -0.328872 -0.318521 -0.309263 -0.295814 -0.290379 -0.270861 -0.260081 -0.255280 -0.244398 -0.242385 -0.226402 -0.199201 -0.054670 0.006473 0.024569 0.063439 0.089115 0.092128 0.101696 0.103473 0.111799 0.119056 0.121993 0.130456 0.135290 0.151688 0.153329 0.165705 0.174644 0.180949 0.185404 0.190677 0.194625 0.203357 0.210288 0.211670 0.217413 0.223494 0.235671 0.242004 0.250418 0.268815 0.281460 0.285657 0.297494 0.310286 0.315320 0.322524 0.330814 0.344099 0.353739 0.363871 0.369672 0.373655 0.381556 0.408679 0.423791 0.426178 0.448482 0.460908 0.467974 0.474559 0.484953 0.486659 0.501983 0.507717 0.519633 0.524701 0.531909 0.568506 0.574635 0.616919 0.684662 0.707927 0.720552 0.738118 0.750153 0.767200 0.783018 0.800958 0.810487 0.830940 0.846019 0.867863 0.899242 0.923453 0.946051 0.962732 0.976111 0.990318 1.006676 1.016762 1.043734 1.063357 1.090968 1.109295 1.114213 1.130777 1.153276 1.166335 1.184557 1.196528 1.219953 1.248166 1.325947 1.369771 1.425905 1.445551 1.468766 1.646931 1.712408 22.365784 22.417550 22.509223 22.589116 22.606962 22.655666 22.671765 22.682532 22.692883 31.419584 31.462207 41.532032 41.558519 29.116866 29.117397 22.044689 22.046495 15.960933 15.957764 15.955496 15.958911 15.957810 15.957732 15.958367 15.958754 15.958160 2.361550 2.622395 2.233300 2.087672 1.312411 1.426571 1.396652 1.577309 1.653184 1.360235 1.597359 1.547618 1.454252 1.073522 1.557279 1.319822 1.065620 1.141962 1.148410 1.094848 1.214663 1.810005 2.157066 1.432743 1.838615 1.152056 1.421952 1.409467 1.118250 1.167537 1.076630 1.410096 1.342256 1.992378 2.085860 2.301641 2.458619 2.161993 2.286885 1.339080 1.399588 1.373870 1.208260 1.204271 0.980410 1.051452 1.112783 1.097188 1.557471 0.993983 1.474053 1.893608 1.343142 1.325920 1.296950 1.455426 1.414249 1.445612 1.188464 1.207505 1.555683 1.257245 1.233145 1.313613 1.342100 1.410300 1.740101 1.261067 1.516190 1.474477 1.604143 1.739759 1.758860 1.758449 2.106029 1.760607 1.553587 1.433446 1.593014 1.634753 1.894088 2.305863 2.321399 2.219729 2.573537 2.530292 2.378202 3.009078 2.388901 2.256981 2.043573 2.706441 2.540841 2.360882 1.946052 1.948522 2.151749 2.329243 1.643116 2.406104 2.344693 2.266629 1.969807 2.792103 2.642151 2.851607 2.750574 3.010349 2.644266 3.128541 3.026772 3.033028 3.088345 2.969833 2.820944 3.059848 3.007944 2.901632 2.663948 2.789207 2.701629 2.635011 2.871729 2.651782 2.717820 2.703646 2.708801 2.781549 2.860362 3.057558 2.889968 3.312502 3.052861 2.956615 5.076551 5.163606 57.395191 57.412632 57.412040 57.411380 57.412788 57.397786 57.360602 57.383788 57.387838 80.073994 80.075948 105.847511 105.844349 6.087423630813D+02 PT1551.800S 2017-11-30T22:02:09.000+01:00 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 O O N N 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 -0.158936 -0.182392 -0.474754 -0.621535 0.012483 -0.439559 -0.449481 -0.411484 -0.410844 -0.389608 -0.628542 0.238898 0.246982 0.243576 0.192446 0.203417 0.236270 0.181156 0.200033 0.202626 0.203438 0.200862 0.203283 0.190335 0.241619 0.217642 0.313736 0.304046 0.334286 0.00000 -10.01346 -9.91218 -9.90404 -9.89130 -9.88869 -9.88864 -9.88723 -9.88692 -0.97581 -0.94992 -0.86467 -0.82657 -0.75694 -0.70329 -0.66511 -0.64427 -0.59584 -0.54489 -0.53341 -0.52874 -0.51676 -0.49209 -0.47610 -0.43514 -0.42112 -0.41127 -0.38692 -0.38614 -0.37794 -0.37059 -0.35953 -0.34584 -0.34490 -0.32887 -0.31852 -0.30926 -0.29581 -0.29038 -0.27086 -0.26008 -0.25528 -0.24440 -0.24239 -0.22640 -0.19920 -0.05467 0.00647 0.02457 0.06344 0.08912 0.09213 0.10170 0.10347 0.11180 0.11906 0.12199 0.13046 0.13529 0.15169 0.15333 0.16571 0.17464 0.18095 0.18540 0.19068 0.19462 0.20336 0.21029 0.21167 0.21741 0.22349 0.23567 0.24200 0.25042 0.26882 0.28146 0.28566 0.29749 0.31029 0.31532 0.32252 0.33081 0.34410 0.35374 0.36387 0.36967 0.37366 0.38156 0.40868 0.42379 0.42618 0.44848 0.46091 0.46797 0.47456 0.48495 0.48666 0.50198 0.50772 0.51963 0.52470 0.53191 0.56851 0.57464 0.61692 0.68466 0.70793 0.72055 0.73812 0.75015 0.76720 0.78302 0.80096 0.81049 0.83094 0.84602 0.86786 0.89924 0.92345 0.94605 0.96273 0.97611 0.99032 1.00668 1.01676 1.04373 1.06336 1.09097 1.10929 1.11421 1.13078 1.15328 1.16633 1.18456 1.19653 1.21995 1.24817 1.32595 1.36977 1.42590 1.44555 1.46877 1.64693 1.71241 22.36578 22.41755 22.50922 22.58912 22.60696 22.65567 22.67177 22.68253 22.69288 31.41958 31.46221 41.53203 41.55852 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 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 -18.74276 -18.74178 -14.04858 -14.03279 -10.04418 -10.01346 -9.91218 -9.90404 -9.89130 -9.88869 -9.88864 -9.88723 -9.88692 -0.97581 -0.94992 -0.86467 -0.82657 -0.75694 -0.70329 -0.66511 -0.64427 -0.59584 -0.54489 -0.53341 -0.52874 -0.51676 -0.49209 -0.47610 -0.43514 -0.42112 -0.41127 -0.38692 -0.38614 -0.37794 -0.37059 -0.35953 -0.34584 -0.34490 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13254 0.85913 0.97994 0.85047 1.26983 1.05427 1.04733 0.42467 0.34927 0.22295 1.13254 0.85915 0.97971 0.84612 1.27110 1.03056 1.07349 0.42240 0.28748 0.31320 1.15921 0.83108 0.83091 0.71606 1.00936 1.10321 0.99583 0.21945 0.39327 0.18812 1.15912 0.83135 0.82339 0.72521 1.01599 1.04413 1.08376 0.29268 0.29843 0.37209 1.17434 0.81414 0.72431 0.55469 0.83814 0.85886 0.91199 -0.01247 -0.00643 0.13715 1.17431 0.81420 0.72203 0.63552 0.85908 0.88387 0.91027 0.06899 0.15782 0.20588 1.17430 0.81421 0.72194 0.63749 0.89282 0.87885 0.88474 0.14836 0.11703 0.16207 1.17430 0.81425 0.72266 0.62805 0.88179 0.87440 0.89634 0.13655 0.10214 0.17253 1.17430 0.81425 0.72271 0.62993 0.85025 0.88605 0.91686 0.05540 0.14778 0.20628 1.17431 0.81428 0.72363 0.62058 0.88639 0.87406 0.89078 0.13239 0.10121 0.16649 1.17428 0.81409 0.72352 0.69243 0.86634 0.89696 0.91278 0.10880 0.18358 0.23582 1.17460 0.81401 0.79200 0.26532 0.85689 0.76588 0.83558 0.08194 0.12603 0.03382 1.17453 0.81445 0.79542 0.13163 0.82778 0.82266 0.82579 0.13303 0.10413 0.08735 0.51277 0.23886 0.51316 0.30226 0.51478 0.28667 0.51531 0.25669 0.51301 0.31391 0.51506 0.28718 0.51320 0.28769 0.51273 0.28727 0.51493 0.28583 0.51521 0.28307 0.51344 0.30107 0.50771 0.24921 0.51406 0.28513 0.49602 0.20062 0.49276 0.19762 0.48688 0.16619 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 O O N N 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 -0.190411 -0.215755 -0.446501 -0.646122 0.005265 -0.431980 -0.431812 -0.403014 -0.403808 -0.384121 -0.608599 0.253946 0.283214 0.248371 0.184581 0.198542 0.227997 0.173082 0.197756 0.199116 0.200000 0.199240 0.201721 0.185495 0.243077 0.200813 0.303354 0.309625 0.346928 0.00000 -1.59748502e-01 1.41431193e+00 -2.31071089e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4060 3.5948 -5.8732 6.8980 -69.0278 -78.5934 -81.8751 9.7611 -17.9379 -0.8876 7.4710 -2.0946 -5.3764 9.7611 -17.9379 -0.8876 103.7578 -11.3633 -16.0292 6.0961 22.0474 -60.7865 12.0843 0.7066 -2.8209 -1.5338 -3338.4790 -534.0541 -406.6399 92.7182 -281.2195 28.1607 -34.6665 -36.8776 -56.7963 -738.4863 -662.0063 -143.8785 -17.3132 -21.0815 24.0285 0 -611.7621487 8.323E-9 2.951E-5 5.5545048,-1.5573145,-3.9971903,7.2571218,-13.3364161,-0.6598846 C01 [X(C9H16N2O2)] -0.1597485 1.4143119 -2.3107109 @ -0.000005515 0.000018538 -0.000101787 0.000011449 -0.000016653 0.000013555 0.000093687 -0.000059965 0.000048663 0.000033726 0.000009247 -0.000047561 0.000054164 0.000013332 -0.000008603 -0.000018005 -0.000007303 -0.000003175 -0.000010042 -0.000014392 -0.000011979 0.000004297 0.000006665 0.000002156 0.000008065 0.000016355 -0.000001778 -0.000004996 -0.000000541 -0.000014496 -0.000012785 -0.000042532 -0.000004033 -0.000033749 -0.000038682 0.000100589 -0.000095369 0.000058663 -0.000039832 -0.000002501 -0.000028638 0.000014376 -0.000006600 0.000006568 0.000028684 -0.000003092 -0.000016561 0.000021032 0.000001555 0.000008715 -0.000019676 0.000002502 0.000016958 -0.000003313 -0.000001373 -0.000011505 0.000012724 0.000001260 -0.000020551 -0.000005227 -0.000001060 -0.000010923 -0.000030765 0.000002695 0.000014777 -0.000028699 0.000003073 0.000001760 -0.000019490 0.000000464 0.000014317 -0.000000554 -0.000000824 -0.000008580 0.000036095 -0.000004356 0.000017522 0.000032708 -0.000000280 0.000024675 0.000002419 0.000002126 0.000015400 0.000025950 -0.000018515 0.000033336 0.000002017 168.10849999999994 AuxInfo=1/0/N:10,8,9,6,7,11,5,12,13,4,3,1,2/E:(2,3)(4,5)/CRV:8.3,9.3,12.1,13.1/rA:29O1O1NNCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s3s11;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000222271 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,5,12,13,4,3,1,2/E:(2,3)(4,5)/CRV:8.3,9.3,12.1,13.1/rA:29O1O1NNCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s3s11;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6301.inp" -scrdir="/scratch/" chk=000222271-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 000222271 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 16 16 14 14 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 15.9949146 14.0030740 14.0030740 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 2 2 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 (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| 0.000709 0.000145 0.102835 0.031226 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.645292e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 806.5392785263 162 376 162 50 50 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 29 29 29 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 0 168.10849999999994 AuxInfo=1/0/N:10,8,9,6,7,11,5,12,13,4,3,1,2/E:(2,3)(4,5)/CRV:8.3,9.3,12.1,13.1/rA:29O1O1NNCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s3s11;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.959082 0.000000 2.356208 2.385325 0.000000 4.280786 2.331525 2.344775 0.000000 3.056533 5.224688 3.588592 5.889655 0.000000 4.436490 6.731709 4.901971 7.183596 1.549526 0.000000 3.711057 5.079016 3.712754 5.737355 1.549440 2.548537 0.000000 5.450102 7.688224 6.113736 8.368830 2.561526 1.547934 2.982222 0.000000 4.879403 6.291738 5.208788 7.165007 2.563353 2.984038 1.547964 2.551632 0.000000 5.842581 7.589378 6.187596 8.261501 2.999377 2.556262 2.556489 1.546650 1.547427 0.000000 2.445791 4.496008 2.476632 4.783081 1.554422 2.554966 2.568918 3.937004 3.947299 4.438661 0.000000 1.254632 3.026509 1.416501 3.689050 2.551941 3.912022 3.119810 5.106327 4.529040 5.413177 1.534274 0.000000 2.975491 1.252647 1.434983 1.396825 4.832798 6.240380 4.748541 7.352015 6.136182 7.296398 3.859660 2.548762 0.000000 2.695048 5.174525 3.942999 6.235846 1.109854 2.172276 2.170278 2.814363 2.815692 3.380856 2.155952 2.683965 5.024350 0.000000 5.020294 7.031017 4.983684 7.133243 2.183903 1.111628 2.828927 2.181684 3.396190 2.835448 2.779410 4.250019 6.369918 3.090100 0.000000 4.533325 7.104390 5.253866 7.560997 2.190528 1.108572 3.510657 2.191667 3.990154 3.516805 2.781017 4.140417 6.611443 2.499851 1.782950 0.000000 3.236866 4.141828 3.182724 5.028337 2.191782 3.510990 1.107487 3.986524 2.187932 3.514327 2.806355 2.765891 3.966965 2.497864 3.839724 4.354718 0.000000 4.362724 5.395453 3.762453 5.605145 2.180138 2.823976 1.112112 3.392451 2.182095 2.835038 2.788551 3.499268 4.847615 3.086249 2.649592 3.833979 1.785372 0.000000 6.420658 8.717099 7.019621 9.269438 3.519752 2.189577 3.987691 1.107419 3.514184 2.192381 4.739119 6.032571 8.313085 3.822922 2.501264 2.528130 5.035205 4.218978 0.000000 5.318680 7.723492 6.391020 8.681971 2.837702 2.179686 3.393035 1.109507 2.830666 2.179183 4.260883 5.234750 7.546381 2.637244 3.093595 2.500987 4.218250 4.073761 1.779864 0.000000 4.706321 6.269661 5.492723 7.475954 2.840266 3.396973 2.178240 2.832303 1.109405 2.180733 4.271361 4.648651 6.313432 2.639712 4.078668 4.224712 2.494590 3.093031 3.842676 2.659636 0.000000 5.580024 6.527602 5.634597 7.344741 3.521002 3.988768 2.189737 3.514623 1.107218 2.194187 4.752339 5.183798 6.408189 3.823745 4.222070 5.038050 2.524185 2.503075 4.359908 3.841592 1.778913 0.000000 6.718671 8.446256 7.201439 9.245870 4.002676 3.516359 3.517125 2.190427 2.191998 1.107263 5.492455 6.400419 8.247349 4.202869 3.844557 4.357486 4.355222 3.845499 2.534867 2.499412 2.501701 2.538780 0.000000 6.347258 7.891428 6.303084 8.263275 3.413960 2.837533 2.839275 2.180488 2.181529 1.110258 4.633981 5.716314 7.450757 4.068421 2.664628 3.845836 3.845603 2.665666 2.502725 3.092429 3.093810 2.504921 1.780464 0.000000 2.738987 5.133199 3.179771 5.394294 2.179580 2.711375 3.514194 4.172970 4.736020 5.002605 1.107343 2.140525 4.513477 2.516067 3.008032 2.473745 3.831798 3.770854 4.828380 4.400737 4.959837 5.645311 6.019012 5.242533 0.000000 3.351042 4.836922 2.543686 4.612793 2.192458 2.847442 2.794633 4.266266 4.231536 4.607050 1.109185 2.205572 3.969277 3.080941 2.618214 3.202234 3.125082 2.553470 4.948501 4.828770 4.797266 4.895838 5.709260 4.533030 1.788417 0.000000 3.227683 3.229625 1.022682 2.484619 3.705537 4.820999 3.737209 6.089299 5.272365 6.109125 2.540679 2.081148 2.106087 4.314392 4.672548 5.232743 3.400682 3.486959 6.908690 6.536070 5.748919 5.643719 7.165477 6.044929 3.281206 2.151514 0.000000 4.688971 3.244326 2.556033 1.018536 6.003530 7.149913 5.952494 8.431043 7.441760 8.393887 4.759959 3.912526 2.133764 6.478743 6.969514 7.479454 5.402154 5.676527 9.251374 8.838592 7.858617 7.663578 9.425980 8.293059 5.285939 4.402866 2.345394 0.000000 4.989643 2.541949 3.273081 1.018231 6.786099 8.128531 6.547122 9.262910 7.910520 9.088165 5.742472 4.557430 2.064023 7.065451 8.106610 8.522682 5.747164 6.445849 10.192637 9.537413 8.170612 8.011165 10.036311 9.109815 6.355474 5.614090 3.483920 1.752591 0.000000 C9H16N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:10,8,9,6,7,11,5,12,13,4,3,1,2/E:(2,3)(4,5)/CRV:8.3,9.3,12.1,13.1/rA:29O1O1NNCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s3s11;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7927442 0.3257978 0.3122100 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= 6105 NPrTT= 30702 LenC2= 5595 LenP2D= 18900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.93D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -611.339707981165 -610.959245958943 0.380462022223 -611.577081948900 -0.617835989958 -611.729491792742 -0.152409843841 -611.750345801590 -0.020854008848 -611.761348989258 -0.011003187669 -611.761959959355 -0.000610970097 -611.762008896191 -0.000048936835 -611.762013271973 -0.000004375782 -611.762063952740 -0.000050680767 -611.762063578136 0.000000374604 -611.762064217118 -0.000000638982 -611.762064296680 -0.000000079562 -611.762064330231 -0.000000033551 -611.762064330999 -0.000000000769 -611.762064331143 -0.000000000144 -611.762064331165 -0.000000000022 -611.762064331 17 6.087427517115e+02 -3.040549808091e+03 1.013505713522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 402653184 MDV= 315387423 LenX= 315387423 LenY= 315360738 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340011. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.22D-15 1.11D-09 XBig12= 1.56D+02 4.61D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.22D-15 1.11D-09 XBig12= 6.77D+01 1.27D+00. 87 vectors produced by pass 2 Test12= 6.22D-15 1.11D-09 XBig12= 1.22D-01 4.96D-02. 87 vectors produced by pass 3 Test12= 6.22D-15 1.11D-09 XBig12= 1.01D-04 8.62D-04. 44 vectors produced by pass 4 Test12= 6.22D-15 1.11D-09 XBig12= 6.03D-09 6.91D-06. 3 vectors produced by pass 5 Test12= 6.22D-15 1.11D-09 XBig12= 4.47D-13 6.80D-08. 1 vectors produced by pass 6 Test12= 6.22D-15 1.11D-09 XBig12= 2.25D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 396 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.879 -9.110 97.313 5.415 2.074 106.393 184.952 -18.684 152.542 9.133 3.621 227.370 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1158S 2017-11-30T22:07:01.000+01:00 -18.74276 -18.74177 -14.04859 -14.03279 -10.04418 -10.01347 -9.91218 -9.90403 -9.89129 -9.88868 -9.88864 -9.88723 -9.88691 -0.97581 -0.94992 -0.86467 -0.82657 -0.75693 -0.70329 -0.66510 -0.64427 -0.59584 -0.54488 -0.53341 -0.52875 -0.51677 -0.49208 -0.47610 -0.43514 -0.42111 -0.41127 -0.38692 -0.38614 -0.37794 -0.37059 -0.35953 -0.34584 -0.34491 -0.32886 -0.31852 -0.30927 -0.29581 -0.29038 -0.27086 -0.26008 -0.25528 -0.24440 -0.24238 -0.22640 -0.19920 -0.05467 0.00647 0.02457 0.06344 0.08912 0.09214 0.10170 0.10348 0.11180 0.11907 0.12200 0.13046 0.13531 0.15166 0.15333 0.16569 0.17463 0.18095 0.18541 0.19068 0.19463 0.20336 0.21029 0.21169 0.21743 0.22351 0.23568 0.24199 0.25043 0.26884 0.28145 0.28566 0.29749 0.31029 0.31532 0.32253 0.33084 0.34411 0.35373 0.36389 0.36969 0.37367 0.38156 0.40868 0.42379 0.42618 0.44850 0.46093 0.46799 0.47457 0.48493 0.48666 0.50199 0.50772 0.51964 0.52470 0.53191 0.56851 0.57462 0.61691 0.68468 0.70795 0.72056 0.73814 0.75014 0.76719 0.78301 0.80092 0.81048 0.83094 0.84603 0.86786 0.89924 0.92348 0.94606 0.96274 0.97613 0.99033 1.00669 1.01678 1.04373 1.06335 1.09097 1.10929 1.11422 1.13078 1.15328 1.16634 1.18456 1.19653 1.21997 1.24818 1.32597 1.36977 1.42588 1.44551 1.46876 1.64696 1.71237 22.36579 22.41755 22.50922 22.58912 22.60697 22.65567 22.67177 22.68254 22.69289 31.41959 31.46220 41.53204 41.55852 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 O O N N 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 -0.190365 -0.215750 -0.446446 -0.646088 0.005324 -0.431571 -0.431993 -0.403206 -0.403467 -0.384163 -0.608593 0.253762 0.283226 0.248342 0.184452 0.198478 0.228046 0.173056 0.197774 0.199121 0.199888 0.199186 0.201737 0.185472 0.243092 0.200793 0.303363 0.309615 0.346917 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.190365 -0.215750 -0.143083 0.010444 0.253666 -0.048641 -0.030891 -0.006311 -0.004393 0.003046 -0.164709 0.253762 0.283226 0.00000 1.64071415e-01 -2.56819468e-01 -2.69680805e+00 1.41878575e+02 -9.11042106e+00 9.73131788e+01 5.41532419e+00 2.07446677e+00 1.06393431e+02 -20.1005 -10.3069 -0.0005 -0.0003 0.0000 3.6767 15.2381 28.6640 46.0772 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1891 28.1584 45.6026 83.2641 130.0312 148.0215 193.8393 212.9543 239.2144 312.0965 348.0027 378.5141 407.8101 414.0438 429.3086 434.8137 519.5416 520.8912 550.3909 609.7454 632.2595 706.4598 738.1305 778.7836 790.4016 835.4609 847.0142 881.3858 895.5488 913.7332 936.6438 954.3533 975.8182 1049.0714 1053.4961 1057.7598 1073.8150 1084.3286 1099.3701 1114.1810 1156.1608 1179.5228 1218.5316 1250.3078 1257.8002 1261.1468 1274.8776 1291.7705 1313.5731 1321.6502 1334.1101 1338.1698 1340.4937 1347.4326 1360.7429 1427.5158 1447.6015 1458.6853 1461.6649 1463.4437 1468.4350 1475.6883 1605.6881 1644.9225 1697.8847 2944.5585 2948.1200 2963.3552 2966.7460 2968.7552 2970.4093 2983.2334 3014.7283 3023.4714 3027.9752 3030.9985 3038.9432 3043.3391 3524.8192 3531.7472 3682.8096 4.6870 5.9306 3.4726 4.6929 3.3767 4.4210 4.2403 1.9779 3.6043 1.7680 2.8699 2.0876 2.0326 2.0364 2.5354 2.7179 1.9772 2.6049 1.1943 1.1586 3.2256 7.3544 5.3420 1.7880 2.0963 1.6885 2.4525 2.6989 1.5840 1.9866 2.2243 2.5011 3.1185 1.9478 1.9147 1.1308 1.5945 2.2556 1.5130 2.5983 2.2186 1.5306 1.5466 1.2592 1.2697 1.2399 1.3336 2.7671 1.2980 1.4419 1.3724 1.5541 1.4991 1.4720 1.4926 2.0736 1.1265 1.0910 1.0930 1.0888 1.0808 1.0965 1.2027 5.0516 7.0802 1.0638 1.0636 1.0630 1.0642 1.0631 1.0628 1.0779 1.0967 1.0979 1.0942 1.1022 1.1010 1.1024 1.0594 1.0624 1.1040 0.0005 0.0028 0.0043 0.0192 0.0336 0.0571 0.0939 0.0528 0.1215 0.1015 0.2048 0.1762 0.1992 0.2057 0.2753 0.3027 0.3144 0.4164 0.2132 0.2538 0.7597 2.1626 1.7148 0.6389 0.7716 0.6944 1.0367 1.2353 0.7485 0.9773 1.1497 1.3421 1.7496 1.2630 1.2520 0.7455 1.0832 1.5625 1.0774 1.9004 1.7473 1.2546 1.3530 1.1598 1.1836 1.1619 1.2771 2.7204 1.3196 1.4840 1.4391 1.6396 1.5871 1.5747 1.6284 2.4896 1.3909 1.3678 1.3759 1.3739 1.3732 1.4069 1.8270 8.0532 12.0257 5.4345 5.4465 5.4998 5.5185 5.5207 5.5252 5.6521 5.8725 5.9133 5.9110 5.9658 5.9910 6.0157 7.7549 7.8075 8.8223 5.7489 9.8051 2.3569 2.7538 2.3502 0.5822 0.6440 0.0714 0.3183 0.2296 0.5422 28.2763 25.2538 14.4542 11.8977 17.6584 22.9330 26.2070 205.6216 77.7601 0.9722 25.9376 20.5037 1.4973 3.6853 3.4810 2.0589 4.5189 13.8120 0.5083 25.6080 1.6151 4.2518 0.9850 21.7558 0.0245 3.6996 12.9460 65.9595 1.2479 72.2906 24.5656 68.3755 2.0350 1.8752 1.4379 74.3600 99.5943 0.6648 3.8380 0.0655 2.3981 0.4014 0.9850 1.7735 662.9683 26.4674 4.4096 8.6199 10.7479 21.8394 1.4995 58.9537 39.4163 381.3057 22.5262 36.6522 34.6776 24.6876 30.6597 22.0400 29.6442 68.2711 46.0184 45.3575 26.3208 8.9492 141.1142 19.3708 30.3366 32.1072 8 8 7 7 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 -0.08 -0.21 0.01 0.07 -0.01 0.03 0.07 0.00 0.02 0.17 0.24 -0.04 -0.02 -0.03 0.03 0.01 0.00 0.07 -0.10 -0.05 -0.06 -0.02 0.10 0.02 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