Gaussian 09 GINC-KIMIK2064 CBGUSER 000074010 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:5,6,10,9,8,11,12,4,2,7,3,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.1/rA:26O1CC3C3CCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s3;s7;s8s9;s7;s1s11;s2;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31121.inp" -scrdir="/scratch/" chk=000074010.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074010 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 16 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 15.9949146 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 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 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 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 3 5 6 13 4 8 7 14 15 16 17 18 19 20 9 11 10 21 10 22 23 12 24 25 26 1.2266 1.4913 1.5404 1.5405 1.0986 1.3947 1.3949 1.395 1.0871 1.0954 1.0954 1.0957 1.0956 1.0955 1.0953 1.3949 1.4912 1.3949 1.0867 1.3948 1.0869 1.0861 1.5129 1.0964 1.0965 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 2 2 4 3 3 7 2 2 2 15 15 16 2 2 2 18 18 19 4 4 9 3 3 10 7 7 10 8 8 9 7 7 7 12 12 24 1 1 11 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 5 6 13 6 13 13 4 8 8 7 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 11 11 10 21 21 10 22 22 9 23 23 12 24 25 24 25 25 11 26 26 112.4834 112.4805 108.836 109.8102 106.4341 106.43 120.0171 119.9795 120.0034 119.9984 120.5364 119.465 111.9793 110.5066 110.7945 107.7093 107.8259 107.8656 110.7938 110.4995 111.9741 107.8737 107.8374 107.7033 119.9942 120.0201 119.9857 120.0033 120.9625 119.0342 120.0078 120.7146 119.2775 119.9929 120.004 120.0031 114.0177 110.5257 110.2729 107.6858 107.5714 106.4346 124.5564 120.4866 114.9535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 13 13 3 3 3 6 6 6 13 13 13 3 3 3 5 5 5 13 13 13 2 2 8 8 2 2 4 4 3 3 14 14 4 4 11 11 4 4 4 9 9 9 3 3 21 21 7 7 22 22 7 7 24 24 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 12 12 4 8 4 8 4 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 7 14 7 14 10 21 10 21 9 11 9 11 10 22 10 22 12 24 25 12 24 25 9 23 9 23 8 23 8 23 1 26 1 26 1 26 62.3131 -117.6912 -62.3128 117.6829 -179.9964 -0.0007 -65.3182 174.6039 55.1056 60.7637 -59.3142 -178.8125 175.5788 55.501 -63.9974 -55.114 -174.6174 65.3205 178.8024 59.299 -60.763 63.9847 -55.5188 -175.5808 179.9991 -0.1239 0.0033 179.8803 -179.9909 0.0111 0.0048 -179.9932 -0.0044 179.9905 -179.8828 0.1121 -0.0026 179.887 -179.9975 -0.1079 -90.0001 31.4643 148.8734 89.9948 -148.5408 -31.1317 -0.0118 -179.9713 179.9862 0.0267 0.0107 179.9702 -179.8805 0.079 3.0587 -177.6103 -119.9654 59.3657 125.6749 -54.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4803 LenP2D= 16674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.60D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00167 0.00201 0.00247 0.00287 0.01638 0.01680 0.02054 0.02148 0.02158 0.02162 0.02177 0.02194 0.02303 0.03908 0.04514 0.04829 0.05060 0.05384 0.05445 0.05470 0.05480 0.05760 0.06001 0.09787 0.13038 0.14462 0.15480 0.15693 0.15935 0.15996 0.16002 0.16013 0.16025 0.16032 0.16107 0.16208 0.16667 0.17967 0.21730 0.22040 0.22259 0.23143 0.23742 0.25026 0.25694 0.28321 0.29159 0.31496 0.32532 0.33385 0.33796 0.33927 0.34078 0.34144 0.34172 0.34200 0.34236 0.34513 0.34679 0.35028 0.35200 0.35252 0.35360 0.36206 0.42376 0.42674 0.45561 0.46427 0.47132 0.50478 0.85674 RFO step: Lambda=-5.03280626D-08. 1 2 3 0.00163425 0.00000120 0.00000000 0.00000081 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 2.36364 2.89401 2.93435 2.93286 2.09559 2.67871 2.67902 2.67543 2.07127 2.08918 2.09037 2.08762 2.08816 2.08997 2.08986 2.67918 2.86715 2.66965 2.07342 2.66803 2.07342 2.07102 2.89063 2.10606 2.09561 2.12216 1.94186 1.95296 1.87597 1.93316 1.87903 1.87720 2.11087 2.10542 2.06683 2.12147 2.08519 2.07637 1.93717 1.93004 1.94028 1.88515 1.87729 1.89189 1.94223 1.92848 1.93791 1.89120 1.88276 1.87914 2.07689 2.11214 2.09414 2.10728 2.08366 2.09224 2.09809 2.09183 2.09326 2.09579 2.09452 2.09287 2.04855 1.93915 1.93990 1.83049 1.86429 1.82519 2.21029 2.10129 1.97142 1.11337 -2.01500 -1.05946 2.09535 -3.11665 0.03816 -1.08353 3.10773 1.00528 1.10043 -0.99150 -3.09395 -3.13483 1.05642 -1.04603 -0.98774 -3.08956 1.10976 3.11777 1.01594 -1.06792 1.06872 -1.03311 -3.11696 -3.12274 -0.00047 0.00592 3.12819 3.12316 -0.01471 -0.00554 3.13978 -0.00074 -3.13610 -3.12310 0.02472 -0.00494 3.13694 3.13049 -0.01082 -0.96465 1.14109 -3.11733 2.18323 -1.99421 0.03056 0.00002 -3.13949 3.13787 -0.00165 0.00531 -3.13836 -3.13656 0.00295 0.16180 -3.00066 -1.99990 1.12082 2.35244 -0.81003 0.00006 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00009 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00011 0.00002 -0.00002 0.00005 0.00000 0.00003 -0.00003 0.00005 0.00005 0.00003 0.00001 0.00003 0.00003 0.00003 0.00004 0.00009 0.00005 0.00001 0.00004 0.00001 0.00001 -0.00014 0.00001 0.00006 0.00005 0.00005 -0.00023 0.00008 0.00003 0.00016 -0.00009 -0.00014 0.00013 0.00000 0.00002 0.00001 -0.00003 0.00008 -0.00005 -0.00004 0.00000 -0.00001 0.00002 -0.00007 0.00000 0.00006 0.00003 -0.00005 0.00004 0.00001 -0.00009 0.00008 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00013 -0.00025 -0.00009 0.00032 -0.00002 -0.00010 0.00002 0.00001 -0.00002 -0.00212 -0.00225 -0.00203 -0.00217 -0.00185 -0.00198 0.00013 0.00011 0.00015 -0.00010 -0.00012 -0.00008 -0.00010 -0.00011 -0.00008 -0.00016 -0.00015 -0.00023 -0.00009 -0.00008 -0.00016 -0.00024 -0.00023 -0.00031 -0.00034 -0.00069 -0.00021 -0.00056 0.00005 0.00003 -0.00008 -0.00010 0.00019 0.00061 0.00053 0.00096 0.00012 -0.00025 -0.00030 -0.00067 0.00111 0.00144 0.00110 0.00154 0.00187 0.00153 0.00038 0.00017 0.00041 0.00020 -0.00041 -0.00020 -0.00003 0.00018 -0.00177 -0.00149 -0.00179 -0.00151 -0.00181 -0.00153 0.00006 0.00004 -0.00003 0.00005 -0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00025 -0.00001 0.00004 -0.00003 0.00003 0.00002 -0.00002 0.00002 -0.00011 0.00006 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00007 0.00002 -0.00001 0.00000 0.00005 0.00001 0.00003 0.00004 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00008 -0.00011 -0.00001 0.00008 0.00000 -0.00006 -0.00007 0.00000 0.00007 -0.00032 -0.00036 -0.00038 -0.00042 -0.00045 -0.00049 -0.00010 -0.00006 -0.00009 -0.00003 0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00020 -0.00021 -0.00021 -0.00027 -0.00028 -0.00028 -0.00019 -0.00019 -0.00020 0.00000 -0.00004 0.00004 0.00000 0.00013 0.00009 0.00009 0.00005 0.00006 -0.00004 0.00009 0.00000 -0.00027 -0.00016 -0.00018 -0.00006 0.00001 0.00009 -0.00005 -0.00009 -0.00001 -0.00015 -0.00031 0.00008 -0.00027 0.00011 0.00040 0.00002 0.00029 -0.00010 -0.00042 -0.00040 -0.00040 -0.00038 -0.00037 -0.00035 0.00009 -0.00007 -0.00001 0.00003 0.00003 0.00003 0.00001 -0.00002 0.00004 0.00003 0.00001 0.00001 0.00003 0.00001 0.00002 0.00002 0.00012 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00040 0.00000 0.00010 0.00002 0.00009 -0.00021 0.00006 0.00005 0.00005 -0.00003 -0.00014 0.00015 -0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00003 -0.00005 -0.00001 0.00004 0.00003 -0.00004 0.00004 0.00004 0.00000 -0.00006 0.00003 0.00003 -0.00007 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00003 0.00002 0.00022 -0.00036 -0.00010 0.00040 -0.00001 -0.00016 -0.00005 0.00001 0.00005 -0.00244 -0.00261 -0.00242 -0.00259 -0.00230 -0.00247 0.00003 0.00005 0.00006 -0.00013 -0.00011 -0.00010 -0.00012 -0.00010 -0.00009 -0.00036 -0.00036 -0.00044 -0.00036 -0.00036 -0.00044 -0.00043 -0.00042 -0.00051 -0.00034 -0.00073 -0.00017 -0.00056 0.00018 0.00012 0.00001 -0.00005 0.00024 0.00057 0.00063 0.00096 -0.00015 -0.00041 -0.00048 -0.00074 0.00111 0.00153 0.00105 0.00145 0.00186 0.00138 0.00007 0.00025 0.00013 0.00031 0.00000 -0.00018 0.00026 0.00008 -0.00219 -0.00189 -0.00219 -0.00189 -0.00218 -0.00188 2.36373 2.89394 2.93434 2.93289 2.09562 2.67874 2.67903 2.67541 2.07130 2.08921 2.09038 2.08763 2.08818 2.08998 2.08989 2.67920 2.86727 2.66970 2.07343 2.66805 2.07343 2.07103 2.89023 2.10606 2.09571 2.12218 1.94195 1.95275 1.87603 1.93321 1.87908 1.87716 2.11072 2.10557 2.06682 2.12146 2.08522 2.07633 1.93718 1.93002 1.94023 1.88515 1.87734 1.89192 1.94219 1.92852 1.93795 1.89120 1.88270 1.87917 2.07692 2.11207 2.09417 2.10728 2.08366 2.09225 2.09806 2.09186 2.09327 2.09581 2.09449 2.09289 2.04877 1.93879 1.93980 1.83089 1.86428 1.82503 2.21024 2.10130 1.97147 1.11094 -2.01761 -1.06188 2.09276 -3.11895 0.03569 -1.08349 3.10778 1.00534 1.10030 -0.99162 -3.09405 -3.13495 1.05633 -1.04611 -0.98810 -3.08992 1.10932 3.11740 1.01558 -1.06836 1.06829 -1.03353 -3.11747 -3.12308 -0.00120 0.00575 3.12763 3.12334 -0.01459 -0.00553 3.13973 -0.00049 -3.13553 -3.12247 0.02568 -0.00509 3.13653 3.13001 -0.01155 -0.96354 1.14261 -3.11628 2.18468 -1.99235 0.03194 0.00009 -3.13924 3.13800 -0.00133 0.00531 -3.13854 -3.13631 0.00303 0.15961 -3.00255 -2.00209 1.11893 2.35026 -0.81190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000013 0.005576 0.001634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.414302e-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 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 3 5 6 13 4 8 7 14 15 16 17 18 19 20 9 11 10 21 10 22 23 12 24 25 26 1.2508 1.5314 1.5528 1.552 1.1089 1.4175 1.4177 1.4158 1.0961 1.1055 1.1062 1.1047 1.105 1.106 1.1059 1.4178 1.5172 1.4127 1.0972 1.4119 1.0972 1.0959 1.5297 1.1145 1.1089 1.123 -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 = -0.0001|-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 3 3 3 5 5 6 2 2 4 3 3 7 2 2 2 15 15 16 2 2 2 18 18 19 4 4 9 3 3 10 7 7 10 8 8 9 7 7 7 12 12 24 1 1 11 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 5 6 13 6 13 13 4 8 8 7 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 11 11 10 21 21 10 22 22 9 23 23 12 24 25 24 25 25 11 26 26 111.2607 111.8962 107.4854 110.7617 107.6605 107.5554 120.9437 120.6315 118.4206 121.551 119.4726 118.9672 110.9916 110.5834 111.1699 108.0114 107.5611 108.3972 111.2818 110.4938 111.0339 108.3577 107.8741 107.667 118.9968 121.0167 119.9855 120.7381 119.3849 119.8767 120.2118 119.853 119.9352 120.0802 120.0071 119.9127 117.3735 111.1051 111.1482 104.8791 106.8162 104.5758 126.6402 120.3949 112.9542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 13 13 3 3 3 6 6 6 13 13 13 3 3 3 5 5 5 13 13 13 2 2 8 8 2 2 4 4 3 3 14 14 4 4 11 11 4 4 4 9 9 9 3 3 21 21 7 7 22 22 7 7 24 24 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 12 4 8 4 8 4 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 7 14 7 14 10 21 10 21 9 11 9 11 10 22 10 22 12 24 25 12 24 25 9 23 9 23 8 23 8 23 1 26 1 26 1 63.7917 -115.4508 -60.7028 120.0547 -178.571 2.1865 -62.0815 178.0597 57.5982 63.05 -56.8088 -177.2703 -179.6127 60.5285 -59.9329 -56.5932 -177.019 63.5848 178.6348 58.2091 -61.1871 61.2331 -59.1927 -178.5888 -178.9196 -0.0271 0.3392 179.2318 178.9436 -0.8426 -0.3176 179.8961 -0.0422 -179.6853 -178.9402 1.4166 -0.2829 179.7334 179.364 -0.6197 -55.2703 65.3796 -178.6096 125.09 -114.2601 1.7508 0.0012 -179.8795 179.7865 -0.0943 0.3045 -179.8147 -179.7119 0.169 9.2705 -171.9252 -114.586 64.2183 134.7846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:5,6,10,9,8,11,12,4,2,7,3,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.1/rA:26O1CC3C3CCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s3;s7;s8s9;s7;s1s11;s2;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.516147 0.000000 4.461859 1.491320 0.000000 3.452732 2.500070 1.394725 0.000000 5.329175 1.540381 2.520671 3.099163 0.000000 6.375131 1.540536 2.520759 3.099198 2.520809 0.000000 2.838216 3.781880 2.415943 1.394987 4.393314 4.393323 0.000000 4.902136 2.499716 1.394864 2.415896 3.577398 3.577423 2.789689 0.000000 3.489785 4.280942 2.789622 2.416004 5.073905 5.073876 1.394856 2.415846 0.000000 4.490785 3.781592 2.416015 2.789799 4.742807 4.742720 2.416020 1.394864 1.394814 0.000000 2.428745 4.999382 3.781736 2.500224 5.400362 5.400447 1.491197 4.280886 2.499679 3.781510 0.000000 1.226635 5.710987 4.582969 3.352023 5.741108 6.318917 2.519736 5.087843 3.351425 4.582699 1.512910 0.000000 6.314743 1.098623 2.118715 3.394356 2.130091 2.130171 4.534598 2.548594 4.750591 3.941510 5.870935 6.589109 0.000000 3.586590 2.716401 2.160493 1.087089 2.974305 2.976032 2.149334 3.404640 3.397536 3.876852 2.697877 3.402729 3.773546 0.000000 4.822371 2.199005 2.848735 2.908100 1.095373 2.794158 4.183106 4.100474 5.118244 5.084841 4.924523 5.159915 3.064198 2.434452 0.000000 6.367935 2.180573 3.462461 4.124111 1.095408 2.760350 5.454101 4.439137 6.120754 5.696017 6.442195 6.785564 2.435830 3.908677 1.769106 0.000000 5.040576 2.184428 2.753452 3.380327 1.095701 3.482561 4.475157 3.512215 4.978009 4.575632 5.524841 5.663470 2.496323 3.461150 1.770657 1.771132 0.000000 6.816189 2.184472 2.753544 3.380415 3.482419 1.095588 4.475237 3.512205 4.978003 4.575475 5.525083 6.637709 2.496244 3.463749 3.807532 3.765010 4.334839 0.000000 7.274405 2.180660 3.462541 4.124115 2.760183 1.095461 5.454109 4.439225 6.120770 5.696015 6.442243 7.285787 2.435939 3.909931 3.131084 2.546443 3.765038 1.771175 0.000000 5.998695 2.199035 2.848735 2.908080 2.794091 1.095314 4.183066 4.100417 5.118153 5.084685 4.924589 5.819809 3.064177 2.436606 2.621125 3.131233 3.807549 1.770648 1.769034 0.000000 5.870830 2.723044 2.164788 3.407070 3.820794 3.820913 3.876294 1.086715 3.394071 2.144282 5.367477 6.140635 2.304743 4.312482 4.570896 4.490130 3.694909 3.695019 4.490326 4.570918 0.000000 3.665972 5.367739 3.876427 3.405745 6.125763 6.126488 2.162303 3.395904 1.086867 2.146983 2.718829 3.422796 5.813439 4.300396 6.123363 7.184118 5.974190 5.975528 7.184788 6.124061 4.282074 0.000000 5.252103 4.652293 3.400261 3.875894 5.632078 5.632198 3.400249 2.154155 2.154102 1.086095 4.652204 5.386199 4.616004 4.962944 6.069361 6.531627 5.370834 5.371039 6.531822 6.069404 2.465412 2.469447 0.000000 3.102654 5.014914 4.018027 2.649648 5.383618 5.126670 2.138301 4.777181 3.354022 4.513791 1.096417 2.121059 5.985485 2.446460 4.768824 6.344981 5.699922 5.276955 6.126181 4.464689 5.845817 3.694103 5.457409 0.000000 3.129712 5.821197 4.511468 3.353186 6.377040 6.163338 2.135201 4.772836 2.643125 4.012044 1.096503 2.119633 6.618423 3.674645 5.966409 7.421105 6.491344 6.126210 7.236402 5.728100 5.835833 2.461390 4.711266 1.756336 0.000000 2.023966 6.708311 5.624541 4.334966 6.690110 7.198557 3.502128 6.160723 4.310982 5.606232 2.217186 1.103685 7.626365 4.242067 6.012306 7.701576 6.652790 7.510306 8.151508 6.594721 7.222921 4.220878 6.368542 2.524051 2.495597 0.000000 1.4190689 0.5995210 0.5071791 -9.89821 -9.89638 -9.89444 -9.89246 -9.89236 -9.87730 -9.87484 -0.97586 -0.79047 -0.73818 -0.71175 -0.66298 -0.64939 -0.61257 -0.56302 -0.55283 -0.51815 -0.49254 -0.45304 -0.43705 -0.43142 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-0.11207 -0.09373 -0.04051 -0.02172 -0.05845 0.07716 -0.04505 -0.11649 -0.03314 0.09814 -0.17012 0.18720 0.15288 0.06015 0.04634 0.10419 0.06755 0.03237 -0.05274 0.09725 -0.23530 0.30298 -0.93299 -0.86166 0.34079 -0.00937 0.08319 -0.21291 -0.12114 0.00856 0.02093 0.08085 -0.03932 0.04732 0.02250 0.38302 0.02257 0.02514 0.00066 0.00015 -0.00053 -0.00046 0.00425 0.00315 0.00032 -0.00095 0.00049 0.01771 0.00099 0.00241 0.00052 0.00138 0.00074 0.00056 0.00063 0.00055 0.00036 0.00058 0.00022 0.00014 -0.02446 -0.01058 -0.00058 0.00478 -0.00335 0.00850 0.00111 0.00649 0.03316 -0.04252 -0.04259 -0.02365 0.06398 0.01887 -0.01516 0.00989 -0.02719 0.04600 -0.03968 -0.00407 -0.09878 -0.00397 0.00414 0.01122 0.00839 0.02241 0.00250 0.01570 0.00307 0.06981 0.08333 0.30691 -0.00438 0.07598 0.08733 0.10484 -0.27039 -0.38207 0.38341 -0.16799 0.13243 -0.56196 0.13601 -0.13552 0.27331 0.12399 -0.09002 -0.18836 0.56028 -0.37245 -0.30043 -0.58105 1.29994 -0.10219 0.53583 -0.30168 0.13251 0.24571 0.15218 -0.08211 1.13951 -0.17338 0.47537 -0.40378 0.96074 0.08892 0.56918 0.81057 -0.36654 -0.65238 -0.43034 0.38384 -0.12005 0.11576 0.28235 0.02979 -0.07550 -0.25631 0.70445 -0.77066 -0.12871 1.06337 0.09943 -0.26723 0.15864 0.10930 -0.69349 -0.46630 -1.29582 -0.14739 -0.17830 -0.31383 -0.61212 0.87952 0.34446 0.52152 -0.07501 -0.28607 -0.25028 -0.07300 -0.16938 0.08757 -0.33564 -0.02614 0.01142 0.12207 0.12236 -0.25271 0.52061 -0.86724 2.39500 2.18505 -0.81308 0.12133 -0.23714 0.40249 0.15715 -0.03388 0.18802 0.34898 -0.28808 -0.23671 -0.08653 -1.25436 -0.11458 -0.09538 -0.00150 0.00132 -0.00041 0.00288 0.01228 0.00376 -0.01002 0.01622 -0.01965 -0.09284 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|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 1.13254 0.85915 0.98097 0.85102 1.22504 1.05810 1.09051 0.39475 0.36531 0.20516 1.17426 0.81405 0.72345 0.59790 0.88803 0.89270 0.86782 0.13018 0.10810 0.06037 1.17436 0.81390 0.76078 0.34729 0.91486 0.91144 0.78359 -0.17669 -0.23638 0.11476 1.17430 0.81388 0.74879 0.55236 0.92136 0.92000 0.80909 0.11292 0.26539 0.25332 1.17424 0.81430 0.72782 0.68275 0.92581 0.88173 0.90784 0.21205 0.16631 0.20664 1.17425 0.81430 0.72800 0.68178 0.91684 0.92055 0.87714 0.20999 0.23672 0.14525 1.17433 0.81394 0.75709 0.35402 0.90659 0.90929 0.79782 -0.16744 -0.17710 0.10297 1.17435 0.81401 0.75120 0.55089 0.92821 0.91030 0.79981 0.19677 0.12851 0.24223 1.17434 0.81402 0.75175 0.53988 0.92890 0.90905 0.80086 0.19357 0.08700 0.22467 1.17438 0.81409 0.75636 0.50347 0.91701 0.92526 0.78264 -0.03546 0.16451 0.21539 1.17418 0.81407 0.72703 0.70409 0.90518 0.91654 0.90852 0.14470 0.20296 0.16738 1.17465 0.81399 0.80093 0.44749 0.87472 0.74125 0.86639 0.13927 0.15447 0.04566 0.52265 0.26649 0.52186 0.23720 0.51578 0.27101 0.51539 0.27160 0.51428 0.25232 0.51489 0.25697 0.51528 0.26874 0.51606 0.27232 0.52100 0.23523 0.52118 0.24327 0.52133 0.25018 0.51017 0.24431 0.51027 0.24785 0.51893 0.30748 0.1485 0.2875 2.6150 2.6350 -64.5876 -68.7580 -76.2628 -1.4883 -9.8269 -5.8906 5.2819 1.1115 -6.3934 -1.4883 -9.8269 -5.8906 -32.4376 20.6164 -1.4929 -9.3275 7.6317 19.0148 -1.5855 4.7713 -1.5831 8.2254 -1950.3716 -751.9035 -374.8860 30.0621 -67.2310 31.9035 -23.3990 -2.6181 4.0646 -461.7823 -430.8060 -199.5722 -24.9766 -13.1506 5.9452 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 0 148.1171 AuxInfo=1/0/N:5,6,10,9,8,11,12,4,2,7,3,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.1/rA:26O1CC3C3CCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s3;s7;s8s9;s7;s1s11;s2;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.092304 0.000000 4.310516 1.531445 0.000000 3.116359 2.566543 1.417512 0.000000 4.737712 1.552792 2.545796 3.160652 0.000000 5.649148 1.552004 2.554758 3.146252 2.555080 0.000000 2.999406 3.876516 2.472652 1.415779 4.466050 4.473647 0.000000 5.166330 2.562721 1.417676 2.435574 3.610251 3.653039 2.833356 0.000000 4.149069 4.376279 2.844959 2.441419 5.135754 5.171246 1.417759 2.447148 0.000000 5.103703 3.864851 2.460261 2.814585 4.789472 4.838293 2.453137 1.412720 1.411863 0.000000 2.487556 5.118286 3.864049 2.553458 5.506984 5.496318 1.517229 4.350546 2.542075 3.841093 0.000000 1.250783 5.549649 4.532251 3.184717 5.514944 5.979297 2.603079 5.239695 3.721655 4.916026 1.529656 0.000000 6.063113 1.108938 2.143736 3.448790 2.164648 2.162570 4.616366 2.592405 4.826644 4.003427 5.979860 6.507342 0.000000 2.747369 2.767663 2.177052 1.096067 3.038694 3.000519 2.169996 3.430632 3.431106 3.910555 2.749832 2.981832 3.823889 0.000000 3.902352 2.205299 2.827301 2.912191 1.105549 2.838774 4.187163 4.084503 5.112638 5.071778 4.967214 4.756693 3.096072 2.457337 0.000000 5.667573 2.200578 3.506940 4.184398 1.106176 2.782504 5.531351 4.511969 6.203443 5.778052 6.540084 6.496078 2.510385 3.953157 1.789453 0.000000 4.774872 2.206934 2.794256 3.472855 1.104722 3.523268 4.576556 3.536959 5.051359 4.618195 5.670311 5.620365 2.514513 3.565129 1.783157 1.793148 0.000000 6.230148 2.207865 2.799954 3.433864 3.524923 1.105006 4.571285 3.607183 5.098567 4.695967 5.631598 6.362759 2.522530 3.491204 3.855639 3.800552 4.382916 0.000000 6.462309 2.198580 3.512018 4.178763 2.791930 1.105963 5.541212 4.538871 6.231542 5.812522 6.538683 6.906396 2.497767 3.935156 3.182794 2.561749 3.799874 1.792759 0.000000 5.019820 2.205410 2.851361 2.914575 2.824161 1.105909 4.217897 4.142207 5.173841 5.142255 4.975804 5.324594 3.095063 2.420674 2.659424 3.143917 3.849348 1.787238 1.785656 0.000000 6.153095 2.760192 2.177186 3.431111 3.832277 3.885472 3.930560 1.097208 3.440181 2.178051 5.447744 6.306883 2.323012 4.339152 4.548033 4.552747 3.683405 3.780462 4.585702 4.609690 0.000000 4.585086 5.473435 3.942152 3.437947 6.194049 6.235431 2.182329 3.440715 1.097206 2.177910 2.746267 3.951434 5.901315 4.339063 6.120647 7.273099 6.053964 6.111077 7.307076 6.189359 4.344983 0.000000 6.058247 4.739943 3.451036 3.910521 5.679906 5.739876 3.445240 2.178402 2.176617 1.095937 4.717277 5.824355 4.681161 5.006487 6.059623 6.621586 5.405333 5.506618 6.664475 6.140845 2.507364 2.505915 0.000000 3.103590 5.369357 4.247199 2.917934 5.879163 5.429995 2.182150 4.861457 3.246512 4.465861 1.114479 2.111259 6.277195 2.887674 5.291804 6.834923 6.229160 5.462636 6.461219 4.786041 5.937915 3.465152 5.355931 0.000000 3.221667 6.020392 4.650744 3.472291 6.458771 6.472154 2.178484 4.859071 2.633247 4.042866 1.108947 2.133331 6.794272 3.823713 5.979947 7.521046 6.516364 6.518469 7.538443 6.017641 5.934858 2.368702 4.723285 1.758943 0.000000 2.060813 6.641175 5.629235 4.258701 6.585030 6.976923 3.570288 6.301932 4.581272 5.868472 2.222801 1.122999 7.613860 3.997804 5.769638 7.534644 6.701714 7.329110 7.892147 6.246158 7.380455 4.605621 6.714496 2.517973 2.432989 0.000000 1.2006651 0.6622662 0.4947838 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= 148 148 148 148 148 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4809 LenP2D= 16639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.28D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 148 148 148 148 148 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.813398862281 -501.832526108604 -0.019127246322 -502.014784325370 -0.182258216766 -502.044445064480 -0.029660739110 -502.094678671487 -0.050233607007 -502.095198112097 -0.000519440610 -502.095364594981 -0.000166482885 -502.095381054199 -0.000016459218 -502.095381685437 -0.000000631237 -502.095447447814 -0.000065762378 -502.095447704873 -0.000000257059 -502.095447652837 0.000000052036 -502.095447723622 -0.000000070785 -502.095447726085 -0.000000002463 -502.095447726455 -0.000000000371 -502.095447726496 -0.000000000040 -502.095447726509 -0.000000000013 -502.095447727 17 5.001994220220e+02 -2.504783441513e+03 8.341997471131e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.84345231e-02 1.13113830e-01 1.02883771e+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 8 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 0.006485266 -0.004006948 -0.036967561 0.017511749 -0.011397254 -0.000405616 0.009382573 -0.004690932 -0.001398097 -0.003862996 -0.000854957 0.001230289 -0.000411188 0.000984209 -0.003356838 0.000977737 0.002711586 0.001571099 -0.004938963 -0.004965982 0.006938866 0.001337499 0.009048345 -0.003487883 -0.005040927 0.009550632 -0.002391929 -0.002314507 0.009661990 -0.003469553 -0.002848764 0.001089249 0.001958904 -0.003290963 0.001239314 0.021918137 0.003027550 0.005638959 -0.002722566 0.001159988 -0.006090432 0.001950654 -0.004536067 -0.004147464 0.002780939 0.006300724 -0.002989099 -0.000185673 -0.002549826 0.000782666 -0.005650184 0.000318488 0.004747067 0.004576611 0.006016202 -0.003130067 -0.000608697 -0.004595294 -0.004523017 0.002506408 0.006840251 0.000958781 -0.001977635 -0.006659914 0.001986116 0.001118033 -0.000722739 0.006441105 -0.002084859 -0.000900525 -0.006280869 0.006654090 -0.006984413 0.002695779 0.005224238 -0.009700939 -0.004458776 0.006278822 0.036967561 0.006957998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -502.103227777214 -502.103255418190 -0.000027640976 -502.103255449371 -0.000000031181 -502.103255536554 -0.000000087182 -502.103255549853 -0.000000013299 -502.103255554928 -0.000000005075 -502.103255555106 -0.000000000177 -502.103255555137 -0.000000000031 -502.103255555132 0.000000000005 -502.103255555 9 4.994490051440e+02 -2.487701358646e+03 8.261336214149e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 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 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 -18.773666 -9.997367 -9.922183 -9.915814 -9.906499 -9.904089 -9.902388 -9.901914 -9.898343 -9.896247 -9.880171 -9.876378 -0.965823 -0.779848 -0.729842 -0.706116 -0.657629 -0.648025 -0.607953 -0.557584 -0.549695 -0.513161 -0.492440 -0.447888 -0.432378 -0.421782 -0.403518 -0.396055 -0.382007 -0.370504 -0.367560 -0.360236 -0.354002 -0.332705 -0.330523 -0.324537 -0.309992 -0.302035 -0.290351 -0.279447 -0.275889 -0.219843 -0.216277 -0.206053 -0.079627 -0.035205 -0.030319 0.084698 0.085701 0.099873 0.106843 0.107821 0.114921 0.118750 0.133124 0.140553 0.141265 0.150837 0.155553 0.166165 0.175149 0.188279 0.193367 0.197538 0.200869 0.214116 0.216019 0.226333 0.235318 0.237034 0.250011 0.272473 0.281735 0.289946 0.296160 0.306014 0.313764 0.321451 0.328233 0.333583 0.340275 0.351415 0.360036 0.371784 0.380862 0.401185 0.415781 0.417740 0.421747 0.427224 0.433558 0.446664 0.459165 0.484825 0.491276 0.498756 0.509484 0.535917 0.546710 0.569704 0.583438 0.624016 0.630208 0.648039 0.657435 0.692417 0.719149 0.735020 0.748751 0.791563 0.855199 0.883673 0.901337 0.921184 0.942767 0.947122 0.961177 0.969938 1.029053 1.052609 1.069650 1.082750 1.091721 1.100187 1.119864 1.127922 1.134523 1.174362 1.210976 1.237733 1.257559 1.290782 1.343032 1.386173 1.492981 1.628141 22.318123 22.444422 22.540267 22.558502 22.600574 22.629446 22.638689 22.678264 22.692442 22.722708 22.799634 41.491646 29.117394 15.956964 15.954793 15.955686 15.955251 15.958786 15.955407 15.955314 15.954880 15.953185 15.957188 15.957167 2.689451 1.473651 1.441044 1.470843 1.574890 1.597536 1.349209 1.408159 1.524791 1.407696 1.439150 1.080262 1.292453 1.178115 1.253386 1.209944 1.513234 1.299787 1.402416 1.036531 1.590341 1.056511 1.391931 1.478116 1.078694 1.373749 1.193095 1.290023 1.370560 1.582156 1.266055 1.778711 2.001115 1.382944 1.465961 1.183003 1.366358 1.145266 1.300483 1.334731 1.051642 1.043832 1.184609 1.187619 1.165370 1.188669 0.982769 1.207374 1.248341 1.190452 1.025856 1.258562 1.122922 1.275892 1.234777 1.280320 1.058709 1.142477 1.204954 1.205144 1.382478 1.491386 1.374012 1.255673 1.773684 1.684933 1.571075 1.487248 0.985722 1.942379 1.829716 1.778844 1.826411 2.345186 2.112510 1.832612 1.900337 2.257917 1.755565 1.913715 2.560143 1.989638 2.354219 2.092496 2.292838 1.946951 1.782910 1.979347 2.045689 2.209068 2.850312 2.760645 2.284905 2.024415 2.553445 2.451623 2.493871 2.633076 2.436913 3.024293 2.749712 2.943142 2.986883 2.972727 3.140705 2.981164 2.952695 2.680004 2.783025 2.691011 2.667078 2.770252 2.784583 2.695945 2.566961 2.710371 2.728946 2.543952 2.699334 2.729333 2.760636 2.910632 3.014013 4.870100 57.410631 57.399998 57.412976 57.409539 57.401945 57.397247 57.394448 57.392160 57.380011 57.401340 57.384747 105.847620 4.994490051440D+02 PT2830.500S Tue Jun 6 21:21:13 2017 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 O 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 -0.162544 -0.256867 0.592090 -0.571405 -0.699490 -0.704827 0.528496 -0.496281 -0.424048 -0.217649 -0.664654 -0.058806 0.210860 0.240945 0.213217 0.213014 0.233406 0.228147 0.215975 0.211613 0.243763 0.235552 0.228492 0.245522 0.241880 0.173598 0.00000 -9.90409 -9.90239 -9.90191 -9.89834 -9.89625 -9.88017 -9.87638 -0.96582 -0.77985 -0.72984 -0.70612 -0.65763 -0.64802 -0.60795 -0.55758 -0.54969 -0.51316 -0.49244 -0.44789 -0.43238 -0.42178 -0.40352 -0.39606 -0.38201 -0.37050 -0.36756 -0.36024 -0.35400 -0.33270 -0.33052 -0.32454 -0.30999 -0.30203 -0.29035 -0.27945 -0.27589 -0.21984 -0.21628 -0.20605 -0.07963 -0.03520 -0.03032 0.08470 0.08570 0.09987 0.10684 0.10782 0.11492 0.11875 0.13312 0.14055 0.14126 0.15084 0.15555 0.16616 0.17515 0.18828 0.19337 0.19754 0.20087 0.21412 0.21602 0.22633 0.23532 0.23703 0.25001 0.27247 0.28173 0.28995 0.29616 0.30601 0.31376 0.32145 0.32823 0.33358 0.34028 0.35141 0.36004 0.37178 0.38086 0.40119 0.41578 0.41774 0.42175 0.42722 0.43356 0.44666 0.45916 0.48482 0.49128 0.49876 0.50948 0.53592 0.54671 0.56970 0.58344 0.62402 0.63021 0.64804 0.65744 0.69242 0.71915 0.73502 0.74875 0.79156 0.85520 0.88367 0.90134 0.92118 0.94277 0.94712 0.96118 0.96994 1.02905 1.05261 1.06965 1.08275 1.09172 1.10019 1.11986 1.12792 1.13452 1.17436 1.21098 1.23773 1.25756 1.29078 1.34303 1.38617 1.49298 1.62814 22.31812 22.44442 22.54027 22.55850 22.60057 22.62945 22.63869 22.67826 22.69244 22.72271 22.79963 41.49165 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 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-0.08598 -0.02183 -0.29011 -0.68157 -1.11213 0.04119 -1.69052 0.30635 2.31107 0.17111 0.87477 -0.19949 0.67132 -0.07546 0.00725 0.01271 0.03115 0.35865 -0.22142 -0.05774 -1.24263 -0.09133 -0.09141 -0.00362 -0.01948 -0.00262 0.00681 0.00212 0.00087 -0.00371 0.02503 0.02317 -0.09369 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|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 1.13258 0.85912 0.98261 0.86243 1.20264 1.15921 0.99378 0.35450 0.35560 0.27734 1.17432 0.81408 0.72178 0.61517 0.87316 0.88506 0.85962 0.13679 0.10766 0.05330 1.17443 0.81394 0.75815 0.39318 0.90038 0.90326 0.76780 -0.17878 -0.22774 0.14967 1.17435 0.81388 0.74773 0.58752 0.90732 0.92707 0.78887 0.07659 0.24211 0.24684 1.17427 0.81433 0.72636 0.69199 0.92150 0.88160 0.89523 0.20902 0.17796 0.19451 1.17428 0.81433 0.72658 0.69107 0.91340 0.91104 0.87300 0.21258 0.22848 0.15083 1.17438 0.81402 0.75428 0.38927 0.89100 0.90533 0.78955 -0.17121 -0.18806 0.14767 1.17440 0.81404 0.75128 0.56647 0.92083 0.90560 0.78510 0.19534 0.11176 0.24988 1.17439 0.81405 0.75108 0.56123 0.92218 0.90235 0.78759 0.19205 0.10554 0.24082 1.17441 0.81413 0.75529 0.51393 0.90648 0.92383 0.77509 -0.03351 0.15437 0.22670 1.17423 0.81410 0.72454 0.71209 0.90452 0.88850 0.90591 0.17742 0.14287 0.19089 1.17472 0.81399 0.80020 0.46194 0.88018 0.83200 0.73796 0.12085 0.11111 0.10663 0.51816 0.27700 0.51584 0.24689 0.51067 0.26708 0.51109 0.28131 0.51075 0.26201 0.51101 0.26435 0.51099 0.27641 0.51169 0.27689 0.51645 0.24885 0.51681 0.25483 0.51647 0.25987 0.50044 0.25486 0.50664 0.25257 0.51066 0.32212 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 O 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 -0.179814 -0.240945 0.545708 -0.512271 -0.686781 -0.695587 0.493767 -0.474701 -0.451290 -0.210723 -0.635085 -0.039570 0.204832 0.237273 0.222252 0.207598 0.227234 0.224635 0.212601 0.211418 0.234706 0.228365 0.223661 0.244703 0.240790 0.167222 0.00000 -2.86716593e-01 5.28359836e-01 7.68891873e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7288 1.3430 1.9543 2.4807 -60.4564 -74.1068 -74.3252 -2.6090 -6.9949 -5.8957 9.1730 -4.4773 -4.6957 -2.6090 -6.9949 -5.8957 -57.5981 46.1982 -12.0556 -3.0110 8.6711 6.9139 -12.5339 4.0027 -1.3306 7.5720 -1777.4605 -991.4397 -331.5919 18.1904 19.3461 -25.4670 -34.1935 59.2620 7.4186 -482.3879 -381.2012 -233.2583 -19.9295 -2.4006 7.8691 0 -502.1032556 4.763E-9 2.706E-5 6.8199299,-3.3287644,-3.4911655,-1.9397259,-5.2005576,-4.3833095 C01 [X(C11H14O1)] -0.2867166 0.5283598 0.7688919 @ 0.000041686 -0.000022170 -0.000041197 -0.000006483 0.000002501 0.000018258 0.000033516 0.000005472 -0.000000278 -0.000002788 -0.000007662 0.000013507 -0.000010294 -0.000012685 -0.000008457 -0.000008807 0.000010734 -0.000025366 0.000032730 0.000005961 0.000001762 0.000004518 -0.000003632 -0.000017257 -0.000009623 0.000014217 0.000011484 -0.000014127 0.000004534 -0.000002302 -0.000042510 -0.000138251 -0.000060910 -0.000021601 0.000096878 0.000098907 0.000007328 0.000006305 -0.000006452 -0.000007009 -0.000016168 -0.000014096 -0.000013145 -0.000007237 0.000013416 0.000003844 -0.000000683 0.000001469 -0.000001690 0.000003469 -0.000001858 0.000001970 0.000010038 0.000001827 0.000002959 0.000000897 -0.000000562 0.000003551 -0.000002708 0.000011726 0.000000628 0.000002054 -0.000000593 -0.000004972 -0.000001790 -0.000013410 0.000000005 0.000002353 -0.000011775 0.000019845 0.000030035 0.000012296 -0.000009626 0.000019921 0.000011453 0.000000093 -0.000002384 0.000008408 148.1171 AuxInfo=1/0/N:5,6,10,9,8,11,12,4,2,7,3,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.1/rA:26O1CC3C3CCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s3;s7;s8s9;s7;s1s11;s2;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000074010 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:5,6,10,9,8,11,12,4,2,7,3,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.1/rA:26O1CC3C3CCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s3;s7;s8s9;s7;s1s11;s2;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12929.inp" -scrdir="/scratch/" chk=000074010-Freq.chk nprocshared=8 mem=31GB #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 000074010 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 16 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 15.9949146 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 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 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| 0.000185 0.000044 0.071769 0.023868 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.276450e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 660.0154508269 148 344 148 44 44 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 26 26 26 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 0 148.1171 AuxInfo=1/0/N:5,6,10,9,8,11,12,4,2,7,3,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.1/rA:26O1CC3C3CCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s3;s7;s8s9;s7;s1s11;s2;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.092304 0.000000 4.310517 1.531445 0.000000 3.116359 2.566542 1.417512 0.000000 4.737712 1.552792 2.545797 3.160652 0.000000 5.649148 1.552004 2.554758 3.146252 2.555081 0.000000 2.999406 3.876515 2.472651 1.415779 4.466050 4.473647 0.000000 5.166330 2.562720 1.417676 2.435574 3.610252 3.653038 2.833355 0.000000 4.149070 4.376279 2.844959 2.441420 5.135754 5.171247 1.417759 2.447148 0.000000 5.103703 3.864850 2.460261 2.814585 4.789472 4.838293 2.453137 1.412720 1.411863 0.000000 2.487557 5.118286 3.864049 2.553459 5.506985 5.496318 1.517229 4.350546 2.542076 3.841093 0.000000 1.250784 5.549649 4.532251 3.184717 5.514945 5.979297 2.603079 5.239695 3.721656 4.916026 1.529656 0.000000 6.063113 1.108937 2.143736 3.448790 2.164649 2.162570 4.616366 2.592405 4.826644 4.003427 5.979861 6.507342 0.000000 2.747370 2.767663 2.177052 1.096066 3.038694 3.000519 2.169996 3.430631 3.431106 3.910555 2.749832 2.981832 3.823888 0.000000 3.902352 2.205299 2.827301 2.912191 1.105549 2.838774 4.187163 4.084503 5.112638 5.071778 4.967215 4.756693 3.096072 2.457337 0.000000 5.667573 2.200579 3.506940 4.184398 1.106176 2.782504 5.531351 4.511970 6.203443 5.778052 6.540085 6.496078 2.510386 3.953157 1.789453 0.000000 4.774872 2.206933 2.794255 3.472854 1.104722 3.523267 4.576555 3.536959 5.051359 4.618194 5.670311 5.620364 2.514513 3.565129 1.783157 1.793148 0.000000 6.230148 2.207865 2.799954 3.433865 3.524924 1.105006 4.571285 3.607183 5.098567 4.695967 5.631599 6.362760 2.522529 3.491204 3.855639 3.800552 4.382915 0.000000 6.462309 2.198581 3.512019 4.178763 2.791930 1.105963 5.541212 4.538871 6.231543 5.812522 6.538684 6.906397 2.497767 3.935156 3.182794 2.561749 3.799874 1.792759 0.000000 5.019821 2.205410 2.851361 2.914576 2.824162 1.105909 4.217897 4.142207 5.173842 5.142255 4.975804 5.324594 3.095063 2.420674 2.659424 3.143917 3.849348 1.787238 1.785655 0.000000 6.153095 2.760192 2.177186 3.431111 3.832278 3.885472 3.930559 1.097207 3.440180 2.178051 5.447744 6.306883 2.323013 4.339151 4.548033 4.552747 3.683405 3.780462 4.585702 4.609690 0.000000 4.585086 5.473435 3.942153 3.437947 6.194050 6.235431 2.182329 3.440715 1.097206 2.177910 2.746267 3.951434 5.901316 4.339063 6.120648 7.273100 6.053964 6.111078 7.307076 6.189359 4.344983 0.000000 6.058247 4.739943 3.451036 3.910521 5.679906 5.739876 3.445240 2.178403 2.176617 1.095937 4.717278 5.824355 4.681161 5.006487 6.059623 6.621586 5.405333 5.506618 6.664475 6.140845 2.507364 2.505915 0.000000 3.103591 5.369356 4.247199 2.917934 5.879163 5.429994 2.182150 4.861457 3.246512 4.465860 1.114479 2.111259 6.277195 2.887674 5.291804 6.834923 6.229159 5.462636 6.461219 4.786041 5.937914 3.465151 5.355931 0.000000 3.221668 6.020391 4.650743 3.472291 6.458771 6.472154 2.178484 4.859071 2.633247 4.042866 1.108946 2.133331 6.794272 3.823713 5.979947 7.521046 6.516363 6.518469 7.538443 6.017641 5.934857 2.368701 4.723285 1.758943 0.000000 2.060813 6.641174 5.629235 4.258700 6.585030 6.976922 3.570287 6.301931 4.581271 5.868472 2.222801 1.122999 7.613859 3.997804 5.769637 7.534644 6.701713 7.329110 7.892147 6.246158 7.380454 4.605620 6.714496 2.517973 2.432989 0.000000 C11H14O 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 0 148.1171 AuxInfo=1/0/N:5,6,10,9,8,11,12,4,2,7,3,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.1/rA:26O1CC3C3CCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s3;s7;s8s9;s7;s1s11;s2;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2006650 0.6622662 0.4947838 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= 5050 NPrTT= 25494 LenC2= 4809 LenP2D= 16639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.28D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 148 148 148 148 148 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.838289188729 -501.834765634657 0.003523554071 -502.017198939247 -0.182433304590 -502.043954570111 -0.026755630864 -502.101806634952 -0.057852064840 -502.102978817145 -0.001172182194 -502.103152595861 -0.000173778716 -502.103176032174 -0.000023436312 -502.103177007104 -0.000000974930 -502.103212705779 -0.000035698675 -502.103212930357 -0.000000224578 -502.103212909084 0.000000021274 -502.103212947282 -0.000000038199 -502.103212948608 -0.000000001326 -502.103212948749 -0.000000000141 -502.103212948757 -0.000000000008 -502.103212948747 0.000000000010 -502.103212949 17 4.994492073019e+02 -2.487701635736e+03 8.261337646580e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532385. IVT= 86634 IEndB= 86634 NGot= 4160749568 MDV= 4099871084 LenX= 4099871084 LenY= 4099848739 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749156 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453405. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.65D-15 1.23D-09 XBig12= 2.21D+02 7.65D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.65D-15 1.23D-09 XBig12= 6.04D+01 1.55D+00. 78 vectors produced by pass 2 Test12= 5.65D-15 1.23D-09 XBig12= 1.63D-01 4.20D-02. 78 vectors produced by pass 3 Test12= 5.65D-15 1.23D-09 XBig12= 4.30D-05 8.23D-04. 42 vectors produced by pass 4 Test12= 5.65D-15 1.23D-09 XBig12= 5.57D-09 1.06D-05. 4 vectors produced by pass 5 Test12= 5.65D-15 1.23D-09 XBig12= 4.87D-13 6.09D-08. 2 vectors produced by pass 6 Test12= 5.65D-15 1.23D-09 XBig12= 4.32D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 360 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.025 -4.214 126.068 -8.869 -5.364 82.468 247.612 -10.473 235.959 -28.203 -13.754 138.110 (Enter /mnt/data/applications/G09/g09/l716.exe) PT728.200S Tue Jun 6 21:22:57 2017 -18.77366 -9.99736 -9.92218 -9.91582 -9.90649 -9.90408 -9.90238 -9.90191 -9.89834 -9.89625 -9.88017 -9.87638 -0.96582 -0.77984 -0.72984 -0.70611 -0.65763 -0.64802 -0.60795 -0.55758 -0.54969 -0.51316 -0.49244 -0.44788 -0.43237 -0.42178 -0.40352 -0.39605 -0.38201 -0.37050 -0.36756 -0.36023 -0.35400 -0.33271 -0.33052 -0.32453 -0.30999 -0.30203 -0.29035 -0.27945 -0.27589 -0.21984 -0.21628 -0.20605 -0.07962 -0.03520 -0.03032 0.08471 0.08571 0.09988 0.10685 0.10782 0.11492 0.11875 0.13313 0.14055 0.14127 0.15085 0.15555 0.16616 0.17514 0.18828 0.19337 0.19754 0.20087 0.21412 0.21602 0.22633 0.23532 0.23703 0.25002 0.27250 0.28174 0.28995 0.29617 0.30602 0.31376 0.32147 0.32825 0.33359 0.34028 0.35142 0.36005 0.37179 0.38087 0.40119 0.41577 0.41785 0.42176 0.42724 0.43355 0.44662 0.45919 0.48483 0.49127 0.49877 0.50950 0.53593 0.54670 0.56970 0.58344 0.62403 0.63021 0.64803 0.65740 0.69241 0.71914 0.73499 0.74875 0.79158 0.85521 0.88367 0.90135 0.92119 0.94278 0.94712 0.96118 0.96994 1.02906 1.05261 1.06964 1.08276 1.09173 1.10019 1.11986 1.12793 1.13452 1.17435 1.21098 1.23773 1.25756 1.29078 1.34304 1.38617 1.49300 1.62814 22.31813 22.44443 22.54027 22.55850 22.60058 22.62945 22.63869 22.67827 22.69245 22.72271 22.79964 41.49165 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 O 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 -0.179820 -0.240768 0.545945 -0.512350 -0.686858 -0.695711 0.493700 -0.474794 -0.451345 -0.210735 -0.635010 -0.039550 0.204791 0.237293 0.222256 0.207595 0.227239 0.224638 0.212612 0.211441 0.234710 0.228380 0.223651 0.244698 0.240776 0.167217 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.179820 -0.035977 0.545945 -0.275057 -0.029768 -0.047020 0.493700 -0.240084 -0.222966 0.012916 -0.149536 0.127667 0.00000 -3.34279182e-01 5.32065317e-01 7.46926143e-01 1.43024612e+02 -4.21437758e+00 1.26068364e+02 -8.86912348e+00 -5.36373898e+00 8.24679614e+01 -13.8699 -9.5182 -2.8681 0.0008 0.0009 0.0011 24.7147 37.6492 80.8158 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4464 37.5168 80.7906 105.6726 127.8811 179.3633 212.4954 237.1933 246.8634 294.7065 313.1775 332.5352 443.4872 456.8023 480.6722 553.3544 570.3419 681.0197 699.9776 714.3407 750.5689 805.9393 846.5109 897.7675 904.7028 908.1088 918.5315 954.3004 958.2453 978.2454 989.4727 1001.3017 1075.0177 1090.8602 1113.6447 1142.0723 1179.0982 1180.3925 1190.1812 1240.1070 1281.4300 1309.7226 1318.0406 1341.4846 1374.9272 1385.0378 1389.2931 1394.7554 1427.4055 1444.2318 1465.8284 1467.8665 1477.5403 1478.5735 1489.5423 1597.5767 1617.4936 1655.6140 2847.3470 2938.1606 2973.8112 2976.5998 2979.4099 3008.0850 3067.1281 3074.1490 3076.8084 3082.2231 3112.9056 3121.4371 3133.1722 3150.5986 3.6826 3.5610 4.7735 2.4467 3.1881 2.5107 1.0455 2.7650 1.2467 2.6480 3.2308 2.6255 2.9561 2.9301 5.1264 2.9024 3.6013 4.1226 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