Gaussian 09 GINC-KIMIK2131 CBGUSER 000095595 EM64L-G09RevD.01 20-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 160.12779999999998 0 1 AuxInfo=1/0/N:4,5,12,11,9,10,6,7,13,2,8,3,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:27O1CC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;;s6s8;s7s8;s8;s11;s1s12;s2;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18558.inp" -scrdir="/scratch/" chk=000095595.chk nprocshared=8 mem=31GB #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 000095595 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 3 4 5 14 6 7 15 16 17 18 19 20 9 21 10 22 9 10 11 23 24 12 25 13 26 27 1.2253 1.4914 1.5405 1.5404 1.0987 1.3949 1.3948 1.0954 1.0953 1.0957 1.0956 1.0954 1.0953 1.3948 1.0865 1.3948 1.0867 1.3951 1.3949 1.4544 1.0861 1.0874 1.3504 1.0884 1.4767 1.083 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 2 2 6 2 2 2 15 15 16 2 2 2 18 18 19 3 3 9 3 3 10 9 9 10 6 6 8 7 7 8 8 8 12 11 11 13 1 1 12 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 14 5 14 14 6 7 7 15 16 17 16 17 17 18 19 20 19 20 20 9 21 21 10 22 22 10 11 11 8 23 23 8 24 24 12 25 25 13 26 26 12 27 27 112.4754 112.4872 108.8308 109.8182 106.4324 106.4298 120.0055 119.9994 119.995 111.9579 110.5035 110.79 107.7118 107.8381 107.8816 110.7981 110.5005 111.9658 107.871 107.8381 107.7085 120.0016 121.2123 118.7857 120.0098 120.945 119.0453 119.9903 120.0172 119.9925 120.0046 117.4874 122.498 119.9986 118.9472 121.0541 125.411 115.5191 119.065 119.3918 124.0562 116.544 121.9028 121.8065 116.2906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 14 14 3 3 3 5 5 5 14 14 14 3 3 3 4 4 4 14 14 14 2 2 7 7 2 2 6 6 3 3 21 21 3 3 22 22 10 10 11 11 9 9 11 11 9 9 10 10 8 8 25 25 11 11 26 26 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 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 7 6 7 6 7 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 8 23 8 23 8 24 8 24 6 23 6 23 7 24 7 24 12 25 12 25 13 26 13 26 1 27 1 27 62.3244 -117.6596 -62.3113 117.7047 -179.9953 0.0206 -65.2911 174.6442 55.1308 60.8 -59.2648 -178.7782 175.6179 55.5532 -63.9602 -55.1176 -174.6211 65.3151 178.798 59.2946 -60.7692 63.9783 -55.5251 -175.5889 -179.9705 0.2507 0.0136 -179.7652 179.9858 0.0112 0.0017 -179.9729 -0.0239 -178.9054 179.7602 0.8788 -0.0067 -179.9222 179.9684 0.0529 0.019 178.8425 -179.9763 -1.1528 -0.0037 179.91 179.9916 -0.0947 -19.9949 160.8204 160.0098 -19.1749 -179.554 -0.6257 -0.3958 178.5325 -179.9857 -0.0802 1.0067 -179.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5154 LenP2D= 17579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.37D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00235 0.00454 0.00882 0.01071 0.01630 0.01908 0.01967 0.02073 0.02136 0.02155 0.02157 0.02157 0.02159 0.02161 0.02188 0.02712 0.03948 0.04795 0.05393 0.05406 0.05486 0.05491 0.05800 0.07487 0.14284 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16028 0.16049 0.16111 0.16202 0.16842 0.18307 0.21971 0.22008 0.22014 0.22763 0.23160 0.24333 0.24842 0.25032 0.28477 0.28612 0.31700 0.33504 0.33867 0.34167 0.34185 0.34199 0.34202 0.34247 0.34305 0.34666 0.35050 0.35133 0.35201 0.35235 0.35348 0.35917 0.37879 0.42111 0.42720 0.45186 0.46488 0.46593 0.48736 0.56743 0.86037 RFO step: Lambda=-4.17807075D-07. 1 2 3 0.00145010 0.00000113 0.00000000 0.00000100 0.00000090 0.00000090 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 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 2.39118 2.88978 2.93439 2.93433 2.09491 2.69110 2.67932 2.08969 2.08921 2.08750 2.08752 2.08924 2.08961 2.65331 2.07173 2.66254 2.07232 2.69727 2.69081 2.76805 2.07011 2.07350 2.59801 2.08348 2.77125 2.07217 2.11982 1.94648 1.94541 1.87726 1.93481 1.87773 1.87859 2.11432 2.11158 2.05729 1.94011 1.92653 1.94249 1.87994 1.88245 1.89018 1.94250 1.92699 1.93920 1.89033 1.88209 1.88062 2.11793 2.08567 2.07958 2.11299 2.08179 2.08841 2.05599 2.14955 2.07764 2.10858 2.08393 2.09067 2.11359 2.09001 2.07958 2.23073 2.01361 2.03885 2.10700 2.14212 2.03406 2.17444 2.10544 2.00330 1.07804 -2.06401 -1.09480 2.04633 3.13299 -0.00906 -1.10755 3.09063 0.99123 1.07122 -1.01378 -3.11318 3.12097 1.03596 -1.06344 -1.00023 -3.10014 1.09748 3.10358 1.00367 -1.08190 1.05436 -1.04554 -3.13112 3.14126 -0.00089 0.00011 3.14114 -3.14142 -0.00018 -0.00027 3.14097 0.00002 -3.14109 -3.14102 0.00107 0.00031 -3.14113 -3.14093 0.00081 0.00001 3.14111 3.14098 -0.00111 -0.00018 3.14127 -3.14117 0.00028 -0.00220 3.14109 3.13876 -0.00114 -3.14007 0.00039 -0.00019 3.14026 -3.13996 0.00126 0.00270 -3.13926 -0.00026 -0.00006 0.00000 0.00004 0.00005 0.00002 0.00003 0.00004 0.00001 0.00002 0.00002 0.00001 0.00004 0.00007 0.00003 0.00005 0.00003 0.00000 -0.00002 0.00018 0.00000 0.00001 -0.00007 0.00001 0.00015 0.00003 0.00010 0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00006 -0.00005 0.00005 0.00003 -0.00008 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00003 0.00002 -0.00004 0.00001 -0.00019 -0.00022 0.00009 0.00012 0.00014 0.00005 0.00011 0.00008 0.00001 0.00010 0.00010 0.00002 0.00011 0.00041 0.00001 0.00027 0.00000 -0.00007 0.00005 0.00032 0.00010 0.00005 -0.00014 0.00011 0.00052 0.00012 0.00003 -0.00003 -0.00010 0.00030 -0.00017 -0.00002 0.00003 -0.00011 0.00000 0.00011 0.00031 -0.00017 0.00003 -0.00004 -0.00004 -0.00010 0.00002 -0.00015 0.00028 -0.00010 -0.00006 0.00000 -0.00006 0.00013 -0.00007 -0.00008 0.00018 -0.00011 0.00015 -0.00036 0.00020 -0.00008 -0.00019 0.00026 -0.00005 -0.00014 0.00018 -0.00021 0.00005 0.00017 -0.00001 0.00024 -0.00023 -0.00002 0.00023 -0.00023 -0.00015 -0.00019 0.00016 0.00012 -0.00001 -0.00005 -0.00049 -0.00053 -0.00031 -0.00077 -0.00081 -0.00059 -0.00084 -0.00088 -0.00066 -0.00011 0.00011 0.00002 0.00012 0.00034 0.00025 0.00022 0.00044 0.00035 -0.00015 -0.00044 -0.00011 -0.00040 0.00018 0.00015 0.00014 0.00011 -0.00006 -0.00056 0.00023 -0.00027 0.00000 0.00017 0.00003 0.00019 0.00020 0.00070 0.00016 0.00067 -0.00017 -0.00034 -0.00014 -0.00030 0.00128 0.00026 0.00124 0.00022 -0.00024 0.00024 0.00079 0.00127 -0.00050 0.00055 -0.00096 0.00009 -0.00025 -0.00003 -0.00005 0.00004 0.00000 -0.00004 -0.00004 0.00002 0.00003 -0.00003 -0.00002 0.00003 0.00000 -0.00015 0.00004 -0.00011 0.00007 -0.00002 -0.00018 0.00034 -0.00011 -0.00003 -0.00008 -0.00007 0.00011 -0.00004 0.00029 0.00013 -0.00026 -0.00009 -0.00015 0.00019 0.00020 0.00011 0.00004 -0.00016 -0.00017 -0.00009 -0.00002 0.00011 0.00005 0.00014 -0.00004 -0.00003 -0.00028 0.00015 0.00003 0.00018 0.00007 0.00004 -0.00011 0.00013 -0.00013 0.00000 -0.00001 0.00021 -0.00021 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00007 0.00011 -0.00020 0.00008 -0.00005 0.00030 -0.00025 0.00020 0.00014 -0.00035 -0.00095 -0.00146 -0.00066 -0.00117 -0.00070 -0.00121 -0.00001 0.00003 -0.00007 -0.00036 -0.00032 -0.00043 -0.00009 -0.00005 -0.00015 0.00023 0.00008 0.00006 0.00036 0.00021 0.00019 0.00009 -0.00006 -0.00008 -0.00058 -0.00027 -0.00009 0.00023 0.00064 0.00061 0.00015 0.00011 0.00022 0.00023 -0.00010 -0.00008 -0.00033 -0.00020 -0.00030 -0.00016 -0.00039 -0.00040 0.00019 0.00017 0.00044 0.00031 -0.00011 -0.00024 0.00017 -0.00057 0.00076 0.00001 -0.00084 -0.00051 -0.00008 0.00024 -0.00044 -0.00090 -0.00075 -0.00121 -0.00044 -0.00024 0.00004 0.00016 0.00014 0.00000 0.00007 0.00010 0.00004 0.00007 0.00008 0.00004 0.00011 0.00025 0.00006 0.00016 0.00007 -0.00008 -0.00013 0.00067 0.00000 0.00002 -0.00022 0.00004 0.00063 0.00008 0.00032 0.00011 -0.00036 0.00021 -0.00031 0.00017 0.00023 0.00000 0.00005 -0.00005 0.00014 -0.00026 0.00000 0.00007 0.00002 0.00004 -0.00002 -0.00018 0.00000 0.00005 -0.00003 0.00018 0.00001 0.00017 -0.00018 0.00005 0.00005 -0.00010 0.00015 -0.00015 0.00000 -0.00007 -0.00019 0.00027 -0.00008 -0.00017 0.00025 -0.00010 -0.00015 0.00025 -0.00007 0.00054 -0.00048 0.00019 0.00038 -0.00057 -0.00111 -0.00165 -0.00051 -0.00106 -0.00070 -0.00125 -0.00050 -0.00050 -0.00039 -0.00113 -0.00113 -0.00101 -0.00093 -0.00093 -0.00081 0.00012 0.00019 0.00008 0.00049 0.00055 0.00044 0.00031 0.00038 0.00027 -0.00073 -0.00071 -0.00020 -0.00018 0.00082 0.00076 0.00029 0.00023 0.00016 -0.00033 0.00013 -0.00035 -0.00033 -0.00003 -0.00027 0.00003 -0.00019 0.00030 0.00035 0.00084 0.00027 -0.00003 -0.00024 -0.00055 0.00145 -0.00031 0.00199 0.00023 -0.00108 -0.00027 0.00070 0.00152 -0.00094 -0.00036 -0.00171 -0.00112 2.39074 2.88954 2.93443 2.93449 2.09505 2.69110 2.67939 2.08979 2.08926 2.08757 2.08759 2.08928 2.08972 2.65356 2.07179 2.66270 2.07238 2.69719 2.69068 2.76872 2.07011 2.07351 2.59779 2.08352 2.77187 2.07224 2.12015 1.94659 1.94505 1.87747 1.93450 1.87790 1.87881 2.11433 2.11162 2.05724 1.94025 1.92627 1.94249 1.88001 1.88247 1.89022 1.94248 1.92681 1.93921 1.89038 1.88206 1.88080 2.11794 2.08584 2.07940 2.11304 2.08184 2.08831 2.05614 2.14941 2.07764 2.10851 2.08374 2.09094 2.11351 2.08984 2.07983 2.23063 2.01346 2.03910 2.10693 2.14267 2.03359 2.17464 2.10582 2.00273 1.07693 -2.06567 -1.09531 2.04528 3.13228 -0.01031 -1.10805 3.09013 0.99085 1.07009 -1.01491 -3.11419 3.12004 1.03503 -1.06425 -1.00011 -3.09995 1.09756 3.10406 1.00422 -1.08146 1.05467 -1.04516 -3.13085 3.14053 -0.00160 -0.00009 3.14097 -3.14060 0.00058 0.00001 3.14120 0.00017 -3.14141 -3.14089 0.00071 -0.00002 -3.14116 -3.14120 0.00084 -0.00017 3.14141 3.14133 -0.00027 0.00010 3.14124 -3.14141 -0.00027 -0.00075 3.14078 3.14075 -0.00091 -3.14115 0.00012 0.00051 -3.14141 -3.14090 0.00090 0.00099 -3.14039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000039 0.006189 0.001450 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.111606e-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 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 3 4 5 14 6 7 15 16 17 18 19 20 9 21 10 22 9 10 11 23 24 12 25 13 26 27 1.2654 1.5292 1.5528 1.5528 1.1086 1.4241 1.4178 1.1058 1.1056 1.1047 1.1047 1.1056 1.1058 1.4041 1.0963 1.409 1.0966 1.4273 1.4239 1.4648 1.0955 1.0972 1.3748 1.1025 1.4665 1.0965 1.1218 -DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 4 4 5 2 2 6 2 2 2 15 15 16 2 2 2 18 18 19 3 3 9 3 3 10 9 9 10 6 6 8 7 7 8 8 8 12 11 11 13 1 1 12 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 14 5 14 14 6 7 7 15 16 17 16 17 17 18 19 20 19 20 20 9 21 21 10 22 22 10 11 11 8 23 23 8 24 24 12 25 25 13 26 26 12 27 27 111.5253 111.464 107.5588 110.8567 107.5858 107.635 121.1417 120.9845 117.8738 111.1602 110.3821 111.2964 107.7126 107.8567 108.2991 111.2969 110.4083 111.1082 108.3078 107.8359 107.7518 121.3487 119.5002 119.1511 121.0653 119.2776 119.6571 117.7995 123.1604 119.04 120.8127 119.4004 119.7868 121.1 119.749 119.151 127.8112 115.3714 116.8173 120.7221 122.7347 116.5433 124.5865 120.6327 114.7808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 4 4 5 5 14 14 3 3 3 5 5 5 14 14 14 3 3 3 4 4 4 14 14 14 2 2 7 7 2 2 6 6 3 3 21 21 3 3 22 22 10 10 11 11 9 9 11 11 9 9 10 10 8 8 25 25 11 11 26 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 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 7 6 7 6 7 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 8 23 8 23 8 24 8 24 6 23 6 23 7 24 7 24 12 25 12 25 13 26 13 26 1 27 1 61.7669 -118.2593 -62.7276 117.2462 179.5071 -0.5191 -63.4578 177.0803 56.7935 61.3766 -58.0853 -178.3721 178.8182 59.3563 -60.9305 -57.3092 -177.6247 62.8809 177.8218 57.5062 -61.9882 60.4103 -59.9053 -179.3997 179.9809 -0.0512 0.0063 179.9742 -179.9903 -0.0102 -0.0157 179.9644 0.001 -179.971 -179.967 0.061 0.018 -179.9736 -179.9621 0.0464 0.0008 179.9726 179.9647 -0.0635 -0.0101 179.9814 -179.9756 0.016 -0.1259 179.9712 179.8376 -0.0653 -179.9126 0.0222 -0.0109 -180.0761 -179.9065 0.0721 0.1548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:4,5,12,11,9,10,6,7,13,2,8,3,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:27O1CC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;;s6s8;s7s8;s8;s11;s1s12;s2;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.946759 0.000000 7.496592 1.491368 0.000000 9.416326 1.540519 2.520709 0.000000 9.592769 1.540438 2.520814 2.520966 0.000000 6.610760 2.500113 1.394896 3.099140 3.099207 0.000000 7.236207 2.499996 1.394849 3.577391 3.577820 2.415929 0.000000 4.851348 4.281241 2.789872 5.073791 5.074356 2.416110 2.415970 0.000000 5.231804 3.781773 2.415938 4.392866 4.393355 1.394766 2.789633 1.395052 0.000000 6.002780 3.781783 2.416026 4.742579 4.743139 2.789798 1.394800 1.394941 2.416087 0.000000 3.561126 5.735686 4.244318 6.482728 6.483279 3.747039 3.746739 1.454446 2.468130 2.467728 0.000000 2.365253 6.610617 5.146031 7.171719 7.303308 4.349418 4.889958 2.493044 2.963950 3.712146 1.350434 0.000000 1.225251 8.042673 6.563973 8.628701 8.725896 5.816663 6.173061 3.824313 4.427716 4.886550 2.441696 1.476737 0.000000 9.548710 1.098691 2.118742 2.130239 2.130132 3.394475 2.548959 4.751005 4.534617 3.941807 6.178336 7.188872 8.567097 0.000000 9.116478 2.198873 2.848228 1.095386 2.794353 2.907346 4.099839 5.117272 4.181813 5.083862 6.464036 6.969552 8.439577 3.064196 0.000000 10.509951 2.180591 3.462446 1.095322 2.760086 4.123822 4.439383 6.120681 5.453491 5.696011 7.544356 8.260315 9.717379 2.436205 1.769077 0.000000 9.203091 2.184485 2.753566 1.095688 3.482609 3.380668 3.512003 4.977954 4.474987 4.575247 6.318240 7.000710 8.415194 2.496132 1.770795 1.771233 0.000000 9.511090 2.184462 2.753717 3.482628 1.095619 3.380599 3.512847 4.978858 4.475635 4.576275 6.319113 7.230698 8.585653 2.496222 3.807690 3.764873 4.334914 0.000000 10.670027 2.180558 3.462562 2.760302 1.095424 4.124061 4.439635 6.121200 5.454044 5.696420 7.544882 8.376063 9.804740 2.435913 3.131464 2.546179 3.764953 1.771139 0.000000 9.306304 2.198820 2.848622 2.794157 1.095283 2.907835 4.100536 5.118322 4.182820 5.084806 6.465106 7.110725 8.543373 3.064068 2.621259 3.130727 3.807663 1.770656 1.769038 0.000000 7.115488 2.727923 2.167287 2.988389 2.984918 1.086545 3.408598 3.392425 2.141369 3.876164 4.608017 4.996347 6.457570 3.784573 2.447552 3.922264 3.474815 3.469426 3.919905 2.443508 0.000000 8.133777 2.723169 2.164601 3.820576 3.821285 3.407042 1.086728 3.394278 3.876254 2.144355 4.610502 5.824168 7.027256 2.304957 4.570201 4.490344 3.694226 3.695693 4.490745 4.571034 4.318201 0.000000 4.720124 4.626258 3.382558 5.075522 5.066771 2.126859 3.874921 2.180384 1.086149 3.416468 2.727983 2.715118 4.123720 5.479262 4.653808 6.123221 5.200103 5.185171 6.116118 4.644364 2.419362 4.961633 0.000000 6.123558 4.642718 3.394232 5.623094 5.624320 3.877067 2.143851 2.166390 3.408563 1.087402 2.702925 4.017395 4.940487 4.602690 6.062851 6.521193 5.361271 5.363563 6.522137 6.064422 4.963499 2.448714 4.331168 0.000000 3.847716 6.281672 4.814321 7.153971 7.039926 4.559765 4.038127 2.159604 3.396431 2.655275 1.088370 2.106242 2.625433 6.567787 7.261646 8.180022 6.957910 6.754875 8.079459 7.145301 5.499075 4.717766 3.767189 2.451237 0.000000 2.609248 6.492786 5.105855 6.876721 7.140578 4.091521 5.130652 2.814469 2.768867 4.153433 2.152771 1.082952 2.186981 7.200142 6.522570 7.965209 6.739237 7.195436 8.196514 6.811490 4.536896 6.142993 2.194847 4.670804 3.097549 0.000000 2.035063 8.369263 6.878002 9.079118 9.075341 6.314706 6.280290 4.088540 4.958006 4.914101 2.634641 2.199847 1.102732 8.774957 9.007724 10.151211 8.843137 8.836360 10.147844 9.004285 7.070655 7.019274 4.843898 4.735365 2.341395 3.135220 0.000000 2.5664012 0.2895525 0.2761858 -9.91565 -9.91385 -9.91120 -9.91117 -9.91032 -9.90955 -9.88731 -9.88726 -0.96263 -0.80920 -0.75998 -0.72646 -0.69476 -0.67532 -0.62384 -0.59914 -0.57222 -0.54434 -0.52061 -0.51438 -0.46533 -0.44649 -0.42286 -0.41444 -0.40145 -0.39666 -0.38200 -0.37962 -0.36601 -0.35775 -0.35365 -0.34843 -0.33886 -0.33537 -0.32080 -0.30627 -0.29573 -0.29083 -0.27331 -0.24232 -0.21565 -0.19728 -0.10140 -0.04922 -0.02803 0.01904 0.07649 0.08703 0.09232 0.10565 0.10703 0.10742 0.11866 0.12769 0.13504 0.14306 0.15200 0.16467 0.17126 0.17275 0.18332 0.19043 0.19582 0.20239 0.21631 0.21748 0.22328 0.24513 0.24731 0.25210 0.26900 0.27402 0.27869 0.28283 0.29106 0.30185 0.30632 0.31880 0.32509 0.33085 0.34825 0.34888 0.36604 0.37563 0.38420 0.38756 0.39517 0.40514 0.41155 0.42907 0.43082 0.43271 0.43630 0.44451 0.46531 0.47185 0.48354 0.51417 0.51887 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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 -18.75120 -9.97420 -9.92851 -9.92317 -9.91866 -9.91565 -9.91385 -9.91120 -9.91117 -9.91032 -9.90955 -9.88731 -9.88726 -0.96263 -0.80920 -0.75998 -0.72646 -0.69476 -0.67532 -0.62384 -0.59914 -0.57222 -0.54434 -0.52061 -0.51438 -0.46533 -0.44649 -0.42286 -0.41444 -0.40145 -0.39666 -0.38200 -0.37962 -0.36601 -0.35775 -0.35365 -0.34843 -0.33886 -0.33537 -0.32080 -0.30627 -0.29573 -0.29083 -0.27331 -0.24232 -0.21565 -0.19728 -0.10140 -0.04922 -0.02803 0.01904 0.07649 0.08703 0.09232 0.10565 0.10703 0.10742 0.11866 0.12769 0.13504 0.14306 0.15200 0.16467 0.17126 0.17275 0.18332 0.19043 0.19582 0.20239 0.21631 0.21748 0.22328 0.24513 0.24731 0.25210 0.26900 0.27402 0.27869 0.28283 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0.10330 0.35636 0.32146 -0.20568 -0.14707 0.14782 0.01944 -2.23314 1.60686 1.13123 0.17456 -0.03333 0.18528 -0.97523 0.19889 -0.45671 -0.01143 -1.78507 -0.07328 -0.03925 0.01237 0.02223 -0.00447 -0.03044 0.00243 -0.03579 0.01163 -0.04917 -0.01227 0.01369 -0.13116 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13250 0.85919 0.97801 0.84200 1.23193 1.20168 0.95084 0.32590 0.31855 0.34618 1.17426 0.81406 0.72370 0.59457 0.87355 0.91373 0.86177 0.08838 0.16416 0.04022 1.17438 0.81389 0.76252 0.35812 0.92694 0.92765 0.74909 -0.16503 -0.32534 0.18640 1.17424 0.81430 0.72768 0.68329 0.92144 0.90326 0.89119 0.21666 0.19444 0.17437 1.17424 0.81430 0.72767 0.68304 0.91698 0.91689 0.88204 0.21061 0.21956 0.15547 1.17433 0.81394 0.75037 0.54411 0.93250 0.94112 0.76763 0.08209 0.18218 0.23791 1.17435 0.81398 0.75077 0.55407 0.93363 0.93341 0.77032 0.15139 0.15960 0.24570 1.17430 0.81391 0.75974 0.37400 0.91900 0.93106 0.79120 -0.12933 -0.32099 0.19338 1.17434 0.81392 0.75139 0.56355 0.94064 0.93487 0.75860 0.12519 0.11480 0.23147 1.17435 0.81397 0.75308 0.54545 0.93592 0.93740 0.75806 0.10708 0.14113 0.23692 1.17443 0.81388 0.76481 0.52019 0.93402 0.94932 0.72104 0.06250 0.12630 0.23867 1.17439 0.81401 0.75968 0.50496 0.91306 0.93984 0.77181 0.02255 0.12153 0.22557 1.17459 0.81396 0.79867 0.45188 0.90354 0.92327 0.68668 0.10111 0.12122 0.17010 0.52239 0.26375 0.51554 0.27026 0.51487 0.26609 0.51455 0.25535 0.51462 0.25571 0.51485 0.26615 0.51556 0.27043 0.52076 0.23478 0.52040 0.23298 0.52069 0.23895 0.51982 0.23908 0.51955 0.24999 0.51731 0.21666 0.52007 0.31398 5.1968 -1.9115 -0.3515 5.5483 -99.1356 -71.4034 -81.1394 10.4114 2.5757 -0.7443 -15.2428 12.4894 2.7534 10.4114 2.5757 -0.7443 176.2847 -11.9417 1.1498 -6.5766 -62.7421 -9.9085 -12.9841 -1.1004 -0.5700 -1.1530 -5520.5505 -440.6092 -261.8236 276.0327 64.7548 -28.7518 -8.3639 -3.9173 0.8014 -846.9207 -799.2849 -131.5273 -6.3276 2.7162 -17.9014 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 0 160.12779999999998 AuxInfo=1/0/N:4,5,12,11,9,10,6,7,13,2,8,3,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:27O1CC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;;s6s8;s7s8;s8;s11;s1s12;s2;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.229213 0.000000 7.730485 1.529206 0.000000 9.778751 1.552812 2.547982 0.000000 9.782384 1.552782 2.547030 2.557199 0.000000 6.825214 2.572715 1.424069 3.153731 3.160772 0.000000 7.404935 2.565364 1.417834 3.637197 3.628743 2.434374 0.000000 4.962127 4.405287 2.876081 5.180602 5.178878 2.462075 2.466831 0.000000 5.424724 3.868453 2.465733 4.459382 4.463670 1.404071 2.817924 1.427335 0.000000 6.133672 3.864849 2.461109 4.816004 4.809049 2.811144 1.408955 1.423914 2.441425 0.000000 3.644143 5.869303 4.340184 6.604747 6.603002 3.821586 3.792197 1.464789 2.543640 2.489589 0.000000 2.420410 6.825515 5.317527 7.437698 7.440029 4.491547 5.009288 2.550465 3.090277 3.798254 1.374806 0.000000 1.265358 8.234950 6.713853 8.860728 8.862378 5.951056 6.261612 3.870237 4.552860 4.945879 2.469945 1.466480 0.000000 9.799179 1.108579 2.142494 2.163415 2.164040 3.455380 2.598423 4.856299 4.608210 4.005746 6.284045 7.378775 8.726055 0.000000 9.454013 2.207655 2.844570 1.105817 2.830097 2.919780 4.124813 5.178143 4.202602 5.117398 6.548885 7.199578 8.643642 3.096678 0.000000 10.875318 2.197568 3.505291 1.105564 2.791617 4.183941 4.527469 6.243756 5.526884 5.794280 7.680794 8.529960 9.956053 2.497990 1.785780 0.000000 9.636368 2.208501 2.793744 1.104656 3.526300 3.447304 3.579815 5.097468 4.557472 4.659986 6.450622 7.325055 8.690608 2.521598 1.786684 1.791491 0.000000 9.651036 2.208489 2.796502 3.526185 1.104667 3.465587 3.567881 5.101152 4.572535 4.652145 6.454545 7.337076 8.701325 2.518930 3.853267 3.802573 4.385320 0.000000 10.877605 2.197885 3.505016 2.787410 1.105578 4.186960 4.523592 6.242774 5.528719 5.790892 7.679815 8.531357 9.957267 2.502749 3.156682 2.564973 3.802089 1.791610 0.000000 9.449023 2.206936 2.837961 2.834252 1.105773 2.920891 4.110561 5.167855 4.199394 5.102698 6.538163 7.193235 8.636342 3.096700 2.658567 3.170635 3.853941 1.786421 1.786201 0.000000 7.364023 2.777497 2.183449 3.020121 3.035140 1.096312 3.431207 3.448426 2.161700 3.907417 4.702383 5.159152 6.622948 3.833470 2.441655 3.949933 3.519715 3.549362 3.956686 2.456074 0.000000 8.304283 2.764194 2.175680 3.869359 3.856007 3.431020 1.096622 3.455268 3.914535 2.171815 4.660756 5.949987 7.116458 2.331287 4.593330 4.575102 3.747921 3.724234 4.568593 4.576349 4.342102 0.000000 4.897244 4.735765 3.450827 5.162529 5.169757 2.163696 3.913295 2.188792 1.095457 3.439749 2.786403 2.807956 4.238677 5.574672 4.699189 6.212923 5.297198 5.317925 6.216085 4.699835 2.475873 5.009917 0.000000 6.202651 4.737816 3.450485 5.711882 5.702336 3.908383 2.173323 2.180275 3.437736 1.097247 2.688831 4.063143 4.952100 4.680154 6.111486 6.640523 5.460220 5.446612 6.635783 6.094295 5.004663 2.496029 4.351144 0.000000 3.900709 6.393617 4.892524 7.206574 7.201593 4.640398 4.047533 2.178339 3.491128 2.640144 1.102529 2.115024 2.635960 6.638388 7.288314 8.255423 6.972431 6.969656 8.252733 7.274228 5.607567 4.718909 3.867161 2.365984 0.000000 2.675469 6.743655 5.306918 7.238790 7.245137 4.241464 5.291652 2.875375 2.876038 4.273064 2.173223 1.096544 2.188646 7.438418 6.845554 8.321001 7.210619 7.230168 8.324679 6.844129 4.699096 6.320569 2.225509 4.763623 3.116278 0.000000 2.075084 8.505979 6.978060 9.212473 9.211500 6.420593 6.305477 4.107053 5.069905 4.915409 2.644070 2.188137 1.121762 8.865558 9.121915 10.296682 8.978328 8.983719 10.296561 9.111651 7.215325 7.033088 4.968640 4.672844 2.321077 3.144281 0.000000 2.5898058 0.2752259 0.2632485 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5127 LenP2D= 17445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.58D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -539.874143950890 -539.966383467015 -0.092239516125 -540.041297774009 -0.074914306994 -537.873087092165 2.168210681845 -539.935204968371 -2.062117876206 -540.135990538128 -0.200785569758 -540.141739659812 -0.005749121684 -540.142353692851 -0.000614033038 -540.142596666363 -0.000242973512 -540.142597376229 -0.000000709867 -540.142657054795 -0.000059678566 -540.142657134240 -0.000000079444 -540.142657217715 -0.000000083475 -540.142657297371 -0.000000079657 -540.142657306066 -0.000000008695 -540.142657306724 -0.000000000658 -540.142657306799 -0.000000000075 -540.142657306813 -0.000000000015 -540.142657307 18 5.381347163190e+02 -2.670009127982e+03 8.846706760470e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 4160749568 MDV= 4081758220 LenX= 4081758220 LenY= 4081732815 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04456145e+00 -7.52035697e-01 -1.38298903e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.045245227 0.035402062 0.007397019 0.020572027 0.003433349 0.000401331 0.014586645 -0.000853235 0.001390823 -0.001122316 -0.001299238 0.003133694 -0.000542599 -0.002050799 -0.002847246 -0.010725961 0.009381968 -0.001395290 -0.004629146 -0.009727241 0.001690965 -0.023238451 -0.001228364 -0.001536050 0.013286465 0.018269150 -0.000822533 0.006595527 -0.013133229 -0.000753601 0.011513766 -0.007406109 0.000261638 -0.021574258 -0.005858013 -0.002649421 0.041731884 -0.013458292 -0.003321878 0.000819066 -0.006758750 0.000959533 -0.002627090 0.006122917 -0.001127214 0.006609075 0.000418505 -0.000053423 -0.002148121 -0.001515866 0.005832151 -0.001528959 -0.003009311 -0.005497921 0.006539404 0.000533117 0.000643187 -0.002696693 0.006265652 -0.000710914 0.004514600 0.004570079 -0.000608779 0.005810534 -0.003418119 0.000835115 -0.007217103 0.001951650 -0.001142818 -0.005187672 -0.004550643 0.000177989 -0.005318931 -0.007708841 0.000047594 0.001924087 0.007722099 0.002153708 -0.000700551 -0.012094498 -0.002457658 0.045245227 0.010579157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -540.153588965302 -540.153723046194 -0.000134080892 -540.153705141222 0.000017904972 -540.153725532354 -0.000020391132 -540.153827037721 -0.000101505367 -540.153825624042 0.000001413679 -540.153827440176 -0.000001816134 -540.153827388517 0.000000051659 -540.153827466682 -0.000000078165 -540.153827467647 -0.000000000965 -540.153827467704 -0.000000000057 -540.153827467717 -0.000000000013 -540.153827467719 -0.000000000002 -540.153827468 13 5.373074167157e+02 -2.645272320913e+03 8.727498784422e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 4160749568 MDV= 4081758220 LenX= 4081758220 LenY= 4081732815 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -18.751158 -9.976380 -9.937963 -9.933755 -9.930155 -9.924211 -9.923253 -9.921629 -9.919338 -9.919234 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0.770756 0.787166 0.845005 0.855502 0.877455 0.910599 0.918914 0.939649 0.941554 0.970626 0.991845 1.004315 1.052570 1.067814 1.075800 1.098734 1.110751 1.118678 1.153354 1.175757 1.190680 1.208750 1.221007 1.295074 1.323459 1.374825 1.425328 1.475622 1.676004 22.280882 22.442300 22.494235 22.544797 22.564141 22.601669 22.613182 22.638681 22.671799 22.722430 22.732264 22.776356 41.535487 29.117720 15.956482 15.954695 15.954710 15.955494 15.954441 15.954149 15.958735 15.953927 15.954555 15.953858 15.956641 15.957655 2.665784 1.479187 1.491313 1.490970 1.600359 1.614407 1.349787 1.613088 1.361784 1.624547 1.298556 1.260614 1.215428 1.253288 1.315299 1.189438 1.233082 1.210000 1.240353 1.006474 1.544197 1.063830 1.757014 1.112541 1.556481 1.292307 1.288626 1.194447 1.398953 1.258562 1.287699 1.136659 1.401414 2.264161 1.661021 1.365794 1.720695 1.572133 1.121739 1.089254 1.610379 1.180145 1.114659 0.971000 1.109729 1.303877 1.264023 0.978099 1.261414 1.291600 1.182572 0.958934 1.017718 1.623654 1.066757 1.242034 1.295300 1.201108 1.217247 1.250439 1.365025 1.321000 1.538969 1.464409 1.203799 1.398312 1.397027 1.346550 1.386746 1.481121 1.545908 1.034139 1.618288 1.781821 1.600866 2.172377 1.569678 1.433421 2.166520 1.978076 2.251097 2.080633 2.115531 2.161769 2.009490 1.539637 2.219629 2.031802 1.572322 2.712383 1.533843 2.451562 1.708994 2.394590 2.634153 2.540382 2.354852 3.198478 2.074627 1.937168 2.550130 2.662027 2.151153 2.481479 2.322230 2.484336 2.944119 2.808431 2.927725 2.980789 2.933511 3.139317 2.959466 2.966752 2.952226 3.012537 2.847939 2.626217 2.560348 2.944532 2.564152 2.743912 2.626682 2.643142 2.638614 2.530390 2.739001 2.765050 2.876242 2.815648 2.947729 5.037509 57.410638 57.407373 57.408246 57.405921 57.405671 57.400734 57.397227 57.395527 57.379782 57.394649 57.400759 57.381052 105.844848 5.373074167157D+02 PT945.600S 2017-06-20T17:56:47.000+02:00 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 O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.186779 -0.248405 0.591377 -0.700877 -0.700809 -0.426169 -0.487222 0.493732 -0.408771 -0.403368 -0.305158 -0.247403 -0.145019 0.213860 0.214204 0.219042 0.230104 0.229666 0.218999 0.214013 0.244458 0.246621 0.240360 0.241098 0.230462 0.266030 0.165955 0.00000 -9.92421 -9.92325 -9.92163 -9.91934 -9.91923 -9.91689 -9.89437 -9.89435 -0.93824 -0.80073 -0.75448 -0.72380 -0.69189 -0.67536 -0.62412 -0.60065 -0.56965 -0.54574 -0.51927 -0.50966 -0.46438 -0.44349 -0.42452 -0.40991 -0.40030 -0.39215 -0.38211 -0.37866 -0.36752 -0.35285 -0.34752 -0.34709 -0.33947 -0.33450 -0.31748 -0.31030 -0.29909 -0.29367 -0.27443 -0.24326 -0.21564 -0.19654 -0.11125 -0.05373 -0.03479 0.01672 0.07378 0.08113 0.08942 0.09277 0.10059 0.10236 0.11223 0.12115 0.12732 0.13976 0.14653 0.15744 0.16324 0.16379 0.17779 0.17983 0.18424 0.19462 0.20864 0.21303 0.21897 0.23840 0.24504 0.25042 0.26586 0.26938 0.27272 0.28069 0.28477 0.30230 0.30393 0.31310 0.32022 0.32449 0.33280 0.34227 0.36719 0.36905 0.37190 0.37783 0.38214 0.39098 0.40012 0.41641 0.42218 0.42402 0.42882 0.44441 0.44866 0.45340 0.47739 0.48291 0.51228 0.51772 0.52141 0.54596 0.56095 0.61145 0.61430 0.63063 0.66606 0.68490 0.71330 0.72500 0.74010 0.77076 0.78717 0.84500 0.85550 0.87746 0.91060 0.91891 0.93965 0.94155 0.97063 0.99184 1.00431 1.05257 1.06781 1.07580 1.09873 1.11075 1.11868 1.15335 1.17576 1.19068 1.20875 1.22101 1.29507 1.32346 1.37483 1.42533 1.47562 1.67600 22.28088 22.44230 22.49424 22.54480 22.56414 22.60167 22.61318 22.63868 22.67180 22.72243 22.73226 22.77636 41.53549 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 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 -18.75116 -9.97638 -9.93796 -9.93376 -9.93015 -9.92421 -9.92325 -9.92163 -9.91934 -9.91923 -9.91689 -9.89437 -9.89435 -0.93824 -0.80073 -0.75448 -0.72380 -0.69189 -0.67536 -0.62412 -0.60065 -0.56965 -0.54574 -0.51927 -0.50966 -0.46438 -0.44349 -0.42452 -0.40991 -0.40030 -0.39215 -0.38211 -0.37866 -0.36752 -0.35285 -0.34752 -0.34709 -0.33947 -0.33450 -0.31748 -0.31030 -0.29909 -0.29367 -0.27443 -0.24326 -0.21564 -0.19654 -0.11125 -0.05373 -0.03479 0.01672 0.07378 0.08113 0.08942 0.09277 0.10059 0.10236 0.11223 0.12115 0.12732 0.13976 0.14653 0.15744 0.16324 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-0.01259 -0.35456 0.59983 -0.35228 0.00606 -0.48787 0.81744 -1.02960 -0.69547 -1.47435 -0.78797 0.34036 0.07232 0.65702 0.26900 -0.48201 -0.50114 0.04012 0.28343 0.40382 -0.17178 0.00050 0.18653 -0.02042 -1.95375 -0.99438 1.87926 -0.05586 0.00279 0.09363 -0.86258 0.26109 -0.53812 -0.15085 -1.73768 -0.07318 -0.02664 0.00700 0.01592 0.00428 0.02987 -0.00067 -0.04112 0.00476 -0.04793 -0.02346 0.01386 -0.12996 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13257 0.85913 0.98060 0.86150 1.18808 1.22477 0.93917 0.32153 0.35158 0.35600 1.17432 0.81409 0.72211 0.61285 0.85370 0.90987 0.85606 0.08852 0.16664 0.03969 1.17446 0.81393 0.76098 0.40601 0.91207 0.91521 0.73244 -0.15278 -0.31042 0.19560 1.17427 0.81433 0.72633 0.69231 0.91526 0.89985 0.88374 0.21427 0.19751 0.17134 1.17427 0.81433 0.72637 0.69208 0.91352 0.90964 0.87565 0.21122 0.21509 0.15662 1.17437 0.81398 0.75017 0.55867 0.92250 0.93415 0.76113 0.07104 0.16561 0.24591 1.17439 0.81401 0.74996 0.57251 0.92505 0.92654 0.76358 0.14086 0.15029 0.25050 1.17436 0.81396 0.75753 0.41452 0.90660 0.91877 0.78147 -0.12521 -0.34392 0.20798 1.17438 0.81395 0.75064 0.58075 0.93180 0.92843 0.74876 0.11885 0.11424 0.23501 1.17441 0.81399 0.75389 0.56101 0.92839 0.92909 0.74562 0.11049 0.12586 0.24640 1.17447 0.81392 0.76409 0.53701 0.92470 0.94806 0.70744 0.04639 0.12804 0.24839 1.17441 0.81404 0.75778 0.50871 0.90829 0.94071 0.76214 0.01816 0.11674 0.23300 1.17464 0.81400 0.79576 0.45888 0.89120 0.92423 0.67106 0.09176 0.12230 0.18378 0.51767 0.27077 0.51132 0.27689 0.51059 0.27262 0.51065 0.26026 0.51069 0.26033 0.51058 0.27271 0.51131 0.27628 0.51615 0.24920 0.51580 0.24608 0.51656 0.25334 0.51540 0.25392 0.51378 0.26483 0.51223 0.23603 0.51195 0.33242 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 O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.214934 -0.237845 0.552505 -0.689207 -0.688798 -0.397517 -0.467694 0.493936 -0.396812 -0.389160 -0.292500 -0.233989 -0.127607 0.211558 0.211791 0.216791 0.229088 0.228980 0.216710 0.212415 0.234650 0.238118 0.230093 0.230674 0.221389 0.251744 0.155620 0.00000 2.35679382e+00 -7.18094941e-01 1.04879629e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9904 -1.8252 0.2666 6.2679 -103.0925 -71.1137 -81.8623 10.3036 -1.3357 -0.6045 -17.7363 14.2425 3.4939 10.3036 -1.3357 -0.6045 221.7179 -11.8589 3.7772 -6.9412 -62.1973 11.5799 -9.8447 -1.2624 1.7509 -1.6824 -6007.2590 -438.5568 -263.7948 278.8246 -96.2782 -37.5540 1.7424 -40.6353 9.2309 -877.3633 -843.0883 -133.5860 10.2612 -15.4603 -20.6469 0 -540.1538275 3.912E-9 8.859E-5 -13.1865414,10.5889411,2.5976004,7.660439,-0.9930721,-0.4494475 C01 [X(C12H14O1)] 2.3567938 -0.7180949 0.1048796 @ 0.000187484 -0.000172159 0.000055524 -0.000010893 -0.000073365 0.000043014 0.000107236 0.000037500 0.000003426 -0.000006975 0.000032647 -0.000015122 -0.000004834 0.000042061 -0.000035779 0.000053719 -0.000018236 0.000017029 0.000005690 0.000008084 -0.000010133 0.000234250 0.000013071 0.000018484 -0.000100734 0.000001584 -0.000045386 -0.000098384 0.000003567 -0.000050151 -0.000278667 0.000028998 0.000102805 0.000284350 -0.000079956 0.000045575 -0.000379543 0.000298130 -0.000120893 0.000007766 -0.000050616 0.000013274 -0.000011769 0.000037416 0.000002596 0.000011336 -0.000016346 -0.000020280 -0.000012097 -0.000009318 0.000012418 -0.000013555 -0.000007233 -0.000013307 0.000008777 -0.000013024 0.000018769 -0.000027430 0.000039234 -0.000003474 -0.000003708 0.000031907 0.000004702 0.000016024 -0.000023729 0.000012823 0.000012053 0.000010597 0.000012074 0.000017564 -0.000016770 0.000001705 0.000020138 -0.000026197 -0.000042404 -0.000049984 0.000034146 -0.000032927 0.000032186 -0.000111993 0.000025638 160.12779999999998 AuxInfo=1/0/N:4,5,12,11,9,10,6,7,13,2,8,3,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:27O1CC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;;s6s8;s7s8;s8;s11;s1s12;s2;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000095595 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:4,5,12,11,9,10,6,7,13,2,8,3,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:27O1CC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;;s6s8;s7s8;s8;s11;s1s12;s2;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17404.inp" -scrdir="/scratch/" chk=000095595-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000095595 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000361 0.000091 0.022980 0.006697 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.497557e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 695.0611779909 158 368 158 47 47 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 27 27 27 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 0 160.12779999999998 AuxInfo=1/0/N:4,5,12,11,9,10,6,7,13,2,8,3,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:27O1CC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;;s6s8;s7s8;s8;s11;s1s12;s2;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.229214 0.000000 7.730485 1.529206 0.000000 9.778751 1.552812 2.547982 0.000000 9.782385 1.552782 2.547030 2.557200 0.000000 6.825215 2.572714 1.424068 3.153731 3.160772 0.000000 7.404935 2.565365 1.417835 3.637197 3.628744 2.434374 0.000000 4.962127 4.405288 2.876081 5.180602 5.178878 2.462075 2.466831 0.000000 5.424725 3.868453 2.465733 4.459382 4.463670 1.404071 2.817924 1.427335 0.000000 6.133672 3.864850 2.461110 4.816005 4.809050 2.811144 1.408955 1.423913 2.441425 0.000000 3.644144 5.869303 4.340184 6.604746 6.603002 3.821586 3.792197 1.464789 2.543640 2.489589 0.000000 2.420411 6.825515 5.317527 7.437698 7.440029 4.491547 5.009287 2.550465 3.090277 3.798253 1.374806 0.000000 1.265359 8.234951 6.713853 8.860727 8.862378 5.951056 6.261612 3.870236 4.552860 4.945879 2.469945 1.466480 0.000000 9.799180 1.108579 2.142493 2.163416 2.164041 3.455379 2.598423 4.856298 4.608210 4.005746 6.284045 7.378775 8.726055 0.000000 9.454014 2.207655 2.844570 1.105816 2.830098 2.919780 4.124813 5.178143 4.202602 5.117398 6.548885 7.199578 8.643642 3.096679 0.000000 10.875318 2.197567 3.505290 1.105565 2.791617 4.183941 4.527469 6.243756 5.526883 5.794280 7.680794 8.529959 9.956052 2.497990 1.785780 0.000000 9.636369 2.208500 2.793743 1.104655 3.526300 3.447303 3.579815 5.097468 4.557471 4.659986 6.450622 7.325055 8.690607 2.521598 1.786683 1.791491 0.000000 9.651037 2.208489 2.796502 3.526185 1.104667 3.465587 3.567882 5.101153 4.572535 4.652146 6.454545 7.337076 8.701326 2.518930 3.853268 3.802572 4.385320 0.000000 10.877605 2.197885 3.505015 2.787410 1.105577 4.186960 4.523592 6.242774 5.528719 5.790892 7.679814 8.531356 9.957267 2.502749 3.156683 2.564973 3.802089 1.791609 0.000000 9.449023 2.206936 2.837960 2.834252 1.105773 2.920891 4.110561 5.167854 4.199393 5.102698 6.538162 7.193234 8.636341 3.096701 2.658567 3.170635 3.853941 1.786421 1.786201 0.000000 7.364024 2.777497 2.183448 3.020121 3.035141 1.096312 3.431207 3.448425 2.161699 3.907418 4.702383 5.159152 6.622948 3.833470 2.441656 3.949934 3.519715 3.549363 3.956686 2.456074 0.000000 8.304284 2.764194 2.175680 3.869359 3.856007 3.431019 1.096621 3.455268 3.914535 2.171815 4.660756 5.949987 7.116457 2.331287 4.593329 4.575101 3.747921 3.724234 4.568592 4.576348 4.342101 0.000000 4.897245 4.735765 3.450828 5.162529 5.169757 2.163696 3.913296 2.188792 1.095457 3.439749 2.786403 2.807957 4.238678 5.574672 4.699188 6.212922 5.297197 5.317925 6.216085 4.699835 2.475873 5.009917 0.000000 6.202651 4.737817 3.450485 5.711882 5.702337 3.908383 2.173323 2.180275 3.437736 1.097247 2.688831 4.063143 4.952100 4.680153 6.111486 6.640522 5.460221 5.446612 6.635783 6.094295 5.004663 2.496029 4.351145 0.000000 3.900709 6.393618 4.892525 7.206574 7.201594 4.640399 4.047534 2.178339 3.491129 2.640144 1.102529 2.115024 2.635959 6.638388 7.288315 8.255424 6.972431 6.969657 8.252733 7.274228 5.607567 4.718909 3.867162 2.365985 0.000000 2.675469 6.743655 5.306918 7.238790 7.245137 4.241464 5.291652 2.875374 2.876038 4.273064 2.173223 1.096544 2.188646 7.438417 6.845554 8.321000 7.210619 7.230168 8.324679 6.844128 4.699095 6.320568 2.225509 4.763623 3.116278 0.000000 2.075084 8.505980 6.978061 9.212474 9.211501 6.420593 6.305478 4.107053 5.069906 4.915409 2.644071 2.188138 1.121762 8.865558 9.121916 10.296682 8.978329 8.983720 10.296561 9.111651 7.215326 7.033088 4.968641 4.672844 2.321077 3.144281 0.000000 C12H14O 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 0 160.12779999999998 AuxInfo=1/0/N:4,5,12,11,9,10,6,7,13,2,8,3,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:27O1CC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;;s6s8;s7s8;s8;s11;s1s12;s2;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5898054 0.2752258 0.2632485 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= 5671 NPrTT= 28756 LenC2= 5127 LenP2D= 17445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.58D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -539.902614181329 -539.984726913584 -0.082112732255 -540.021575253993 -0.036848340409 -538.074199291644 1.947375962349 -539.966805122368 -1.892605830724 -540.142524802023 -0.175719679655 -540.151906851590 -0.009382049567 -540.153240970986 -0.001334119396 -540.153706097267 -0.000465126281 -540.153707905143 -0.000001807876 -540.153709322776 -0.000001417633 -540.153824395315 -0.000115072540 -540.153824525731 -0.000000130415 -540.153824499882 0.000000025849 -540.153824576039 -0.000000076157 -540.153824587636 -0.000000011597 -540.153824587979 -0.000000000343 -540.153824588111 -0.000000000132 -540.153824588117 -0.000000000006 -540.153824588 19 5.373073812906e+02 -2.645272231415e+03 8.727498475454e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913401. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.21D-15 1.19D-09 XBig12= 9.60D+02 2.85D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.21D-15 1.19D-09 XBig12= 2.59D+02 2.76D+00. 81 vectors produced by pass 2 Test12= 6.21D-15 1.19D-09 XBig12= 1.10D+00 1.25D-01. 81 vectors produced by pass 3 Test12= 6.21D-15 1.19D-09 XBig12= 5.30D-04 2.48D-03. 48 vectors produced by pass 4 Test12= 6.21D-15 1.19D-09 XBig12= 6.25D-08 3.91D-05. 5 vectors produced by pass 5 Test12= 6.21D-15 1.19D-09 XBig12= 3.96D-12 1.82D-07. 2 vectors produced by pass 6 Test12= 6.21D-15 1.19D-09 XBig12= 1.28D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 379 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.159 12.628 123.835 -0.072 -0.190 72.692 535.680 73.647 267.841 -0.417 -0.743 105.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1059.900S 2017-06-20T18:01:16.000+02:00 -18.75116 -9.97638 -9.93796 -9.93376 -9.93016 -9.92421 -9.92326 -9.92163 -9.91934 -9.91924 -9.91689 -9.89437 -9.89435 -0.93824 -0.80073 -0.75448 -0.72380 -0.69189 -0.67536 -0.62412 -0.60065 -0.56965 -0.54574 -0.51927 -0.50966 -0.46438 -0.44349 -0.42452 -0.40991 -0.40030 -0.39215 -0.38211 -0.37866 -0.36752 -0.35285 -0.34752 -0.34709 -0.33947 -0.33450 -0.31748 -0.31029 -0.29909 -0.29367 -0.27443 -0.24326 -0.21564 -0.19654 -0.11125 -0.05374 -0.03479 0.01671 0.07378 0.08112 0.08941 0.09277 0.10059 0.10236 0.11222 0.12115 0.12732 0.13975 0.14653 0.15744 0.16324 0.16379 0.17779 0.17983 0.18425 0.19462 0.20865 0.21303 0.21897 0.23840 0.24504 0.25043 0.26585 0.26938 0.27271 0.28069 0.28475 0.30229 0.30392 0.31310 0.32020 0.32449 0.33278 0.34226 0.36716 0.36904 0.37191 0.37783 0.38213 0.39096 0.40011 0.41641 0.42218 0.42402 0.42881 0.44441 0.44866 0.45340 0.47738 0.48291 0.51227 0.51771 0.52141 0.54596 0.56095 0.61145 0.61428 0.63063 0.66605 0.68490 0.71330 0.72500 0.74009 0.77075 0.78716 0.84500 0.85550 0.87745 0.91060 0.91891 0.93965 0.94156 0.97062 0.99185 1.00432 1.05255 1.06782 1.07580 1.09874 1.11077 1.11868 1.15337 1.17575 1.19068 1.20875 1.22101 1.29506 1.32346 1.37482 1.42532 1.47562 1.67601 22.28088 22.44230 22.49423 22.54480 22.56414 22.60167 22.61319 22.63868 22.67180 22.72243 22.73226 22.77635 41.53548 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 O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.214933 -0.237882 0.552562 -0.689137 -0.688750 -0.397653 -0.467739 0.493951 -0.396826 -0.389160 -0.292524 -0.233991 -0.127610 0.211549 0.211783 0.216783 0.229081 0.228972 0.216704 0.212409 0.234695 0.238147 0.230103 0.230683 0.221403 0.251758 0.155622 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 C C C C C C C C C C C C -0.214933 -0.026333 0.552562 -0.031490 -0.030665 -0.162958 -0.229592 0.493951 -0.166723 -0.158478 -0.071121 0.017767 0.028012 0.00000 2.34631624e+00 7.58564362e-01 -4.04644068e-03 2.70158563e+02 1.26280764e+01 1.23835355e+02 -7.17506147e-02 -1.90155240e-01 7.26917236e+01 -5.6119 -0.0007 -0.0005 -0.0003 3.4168 5.3678 38.0423 43.9236 82.6233 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.8711 43.8888 82.6207 104.8150 132.5646 183.8066 193.0322 214.3537 242.3301 254.1458 298.4996 311.5785 354.9760 401.1848 436.7148 474.1694 553.9862 557.7600 571.6909 637.1751 722.5559 750.5218 833.1140 842.9635 845.4479 882.0825 889.4492 918.2620 955.5650 962.1915 969.9853 980.0214 1005.5892 1009.3167 1050.3891 1110.2468 1110.8323 1142.6420 1156.8665 1193.6061 1218.8313 1230.2159 1262.8640 1290.7620 1298.5040 1304.9516 1339.3664 1375.5250 1378.9742 1392.5215 1398.5364 1421.6297 1466.2636 1468.2510 1480.0339 1484.0565 1505.1464 1566.3235 1591.7768 1617.3500 1633.1666 2853.2384 2977.0559 2979.4738 2982.7520 3069.4646 3070.7706 3077.6331 3080.0244 3084.0407 3115.9856 3125.6986 3138.4647 3140.1602 3152.8982 2.7500 4.8083 5.8556 2.7353 2.5011 2.9938 2.8638 1.1595 1.2244 3.3064 3.2006 3.7840 3.2503 2.8700 3.1989 3.2843 2.2582 3.3715 3.9605 6.7413 3.5804 3.0676 1.4364 4.9875 1.3310 1.7415 2.5927 1.1771 1.4532 1.4298 1.6064 1.3828 1.2302 2.9359 1.5396 2.5558 1.7985 2.8670 1.7240 1.1447 1.4898 1.7451 2.1984 1.5720 1.7558 1.3226 1.4125 1.3917 1.1899 2.4353 1.2936 2.9150 1.0453 1.0500 1.0482 1.1153 2.3061 6.2885 6.7376 6.1921 5.2171 1.0844 1.0349 1.0353 1.0843 1.0888 1.1000 1.0992 1.1006 1.0999 1.0873 1.0871 1.0934 1.0949 1.0958 0.0023 0.0055 0.0236 0.0177 0.0259 0.0596 0.0629 0.0314 0.0424 0.1258 0.1680 0.2164 0.2413 0.2722 0.3595 0.4351 0.4083 0.6180 0.7626 1.6126 1.1014 1.0181 0.5874 2.0881 0.5605 0.7983 1.2085 0.5848 0.7818 0.7799 0.8905 0.7825 0.7330 1.7622 1.0008 1.8562 1.3075 2.2054 1.3594 0.9609 1.3040 1.5561 2.0657 1.5431 1.7443 1.3270 1.4929 1.5514 1.3331 2.7824 1.4907 3.4711 1.3240 1.3337 1.3529 1.4473 3.0781 9.0899 10.0582 9.5432 8.1986 5.2013 5.4040 5.4148 5.6839 6.0437 6.1114 6.1340 6.1517 6.1635 6.2201 6.2578 6.3456 6.3613 6.4181 1.0416 0.6725 3.2164 5.5529 0.0259 2.8061 3.7783 0.3704 0.8445 0.3865 3.1843 4.9631 0.5924 0.0467 0.7238 1.4346 21.7268 1.3305 19.3846 0.8580 1.6261 3.0218 41.4949 0.8673 10.8587 2.1170 2.8557 2.9992 0.1518 12.1986 0.5609 0.0477 51.4578 6.2758 56.9521 2.6169 44.9963 159.5387 1.9980 8.2949 1.3334 2.7447 10.9308 15.1912 6.1760 0.5994 10.3280 35.2152 15.2997 2.1432 6.1649 11.3107 0.4030 6.0409 18.0430 8.9764 11.4585 1.4287 352.8282 100.1575 217.9939 141.2498 30.2443 37.3912 20.4206 18.4247 1.2028 101.7462 23.8296 39.3954 11.8062 15.9847 6.0178 28.4493 9.8163 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.07 -0.01 0.20 -0.04 0.01 -0.20 -0.03 0.00 0.00 0.13 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.24 -0.05 0.22 -0.22 -0.01 0.15 -0.03 0.02 0.37 0.04 -0.02 -0.36 0.05 0.01 -0.16 -0.03 0.05 -0.23 -0.21 0.00 0.00 0.23 0.00 0.00 -0.12 0.00 0.00 0.14 0.00 0.00 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