Gaussian 09 GINC-KIMIK2033 CBGUSER 000025239 EM64L-G09RevD.01 29-Apr-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 164.11649999999997 0 1 AuxInfo=1/0/N:6,13,11,9,10,7,8,5,3,12,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:27OO1CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s7;s8;s9s10;s1s2;s12;s3;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9722.inp" -scrdir="/scratch/" chk=000025239.chk nprocshared=4 mem=7GB #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 000025239 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 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 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 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 1 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 5 12 12 4 5 6 14 7 8 15 16 17 18 19 9 20 10 21 11 22 11 23 24 13 25 26 27 1.4233 1.367 1.2236 1.4915 1.5459 1.542 1.0994 1.3948 1.395 1.098 1.0954 1.0951 1.0957 1.0956 1.3949 1.0868 1.3949 1.0843 1.3947 1.0861 1.3949 1.0861 1.0861 1.4986 1.0929 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 4 4 4 5 5 6 3 3 7 1 1 1 3 3 15 3 3 3 17 17 18 4 4 9 4 4 10 7 7 11 8 8 11 9 9 10 1 1 2 12 12 12 25 25 26 1 3 3 3 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 12 12 12 13 13 13 13 13 13 12 5 6 14 6 14 14 7 8 8 3 15 16 15 16 16 17 18 19 18 19 19 9 20 20 10 21 21 11 22 22 11 23 23 10 24 24 2 13 13 25 26 27 26 27 27 115.7411 113.0016 112.0759 107.7238 109.5184 106.3639 107.8519 119.9984 120.0038 119.9978 109.1543 107.9332 110.8965 108.4667 113.0863 107.1328 110.7914 111.2289 110.8873 108.1763 107.8921 107.7287 120.0003 120.794 119.2056 119.9956 122.6679 117.3171 120.0039 119.9997 119.9964 120.0005 120.0379 119.9606 120.002 119.9958 120.0021 126.1072 109.8302 124.0626 109.8048 109.8034 109.3799 110.6453 108.5738 108.6014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 5 5 5 5 6 6 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 8 8 3 3 7 7 4 4 20 20 4 4 21 21 7 7 22 22 8 8 23 23 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 5 5 5 12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 3 15 16 2 13 7 8 7 8 7 8 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 9 20 9 20 10 21 10 21 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 24 25 26 27 25 26 27 -179.9956 -62.2951 54.7691 -0.0032 179.9789 145.6991 -34.3273 -89.9783 89.9952 28.5057 -151.5207 -61.3588 -178.7228 62.594 172.9321 55.5681 -63.1151 56.6323 -60.7317 -179.4148 176.8271 -62.8113 57.0495 -56.9345 63.427 -176.7122 58.4189 178.7805 -61.3587 179.9921 0.1325 0.0185 -179.8411 -179.9885 -1.6349 -0.0149 178.3387 -0.0149 -179.941 179.8469 -0.0792 0.0077 179.634 -178.4324 1.1939 0.0078 -179.8953 179.9338 0.0308 -0.0041 179.8989 -179.6307 0.2723 60.639 -61.2298 179.6881 -119.3785 118.7528 -0.3294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5326 LenP2D= 18151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.32D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00248 0.00285 0.00781 0.01104 0.01750 0.02090 0.02126 0.02147 0.02157 0.02157 0.02159 0.02160 0.02185 0.02231 0.04049 0.04377 0.04864 0.05212 0.05313 0.05393 0.05502 0.05534 0.07350 0.07448 0.10760 0.13565 0.15573 0.15658 0.15955 0.15995 0.16000 0.16001 0.16006 0.16039 0.16060 0.16099 0.16516 0.16763 0.17345 0.20771 0.21926 0.22002 0.22629 0.23504 0.24095 0.25212 0.25615 0.27645 0.28729 0.31981 0.33165 0.33828 0.33915 0.34143 0.34208 0.34247 0.34387 0.34458 0.34502 0.34663 0.35112 0.35263 0.35265 0.35273 0.35422 0.37785 0.42123 0.42809 0.45433 0.46170 0.46736 0.48955 0.49898 0.90999 RFO step: Lambda=-1.03006919D-07. 1 2 3 0.00225232 0.00000282 0.00000000 0.00000221 0.00000052 0.00000052 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 A46 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 2.81386 2.64433 2.36583 2.89309 2.90912 2.93385 2.09269 2.67696 2.68294 2.09046 2.08790 2.09003 2.08944 2.08563 2.67222 2.07303 2.66833 2.07387 2.67060 2.07123 2.67365 2.07124 2.07080 2.86019 2.08540 2.08607 2.07739 2.03861 1.95657 1.95510 1.88660 1.90600 1.86963 1.88657 2.10332 2.11407 2.06578 1.87501 1.88459 1.90320 1.94151 1.96506 1.89256 1.93826 1.94636 1.92694 1.88309 1.88913 1.87781 2.11220 2.08098 2.08999 2.10969 2.09421 2.07928 2.09599 2.09183 2.09536 2.09820 2.09144 2.09354 2.08450 2.10001 2.09868 2.14977 1.92358 2.20983 1.91985 1.92198 1.91446 1.87322 1.91876 1.91522 2.78066 -1.40686 0.64616 0.02008 -3.12061 2.05234 -1.09615 -2.08099 1.05371 -0.00434 3.13036 -1.14849 3.07558 0.94714 2.95742 0.89830 -1.23014 0.91827 -1.14085 3.01389 3.07297 -1.10927 0.97739 -1.03208 1.06887 -3.12766 0.99631 3.09725 -1.09928 3.13065 -0.01717 -0.00423 3.13113 -3.13278 0.00986 0.00207 -3.13848 0.00285 -3.14149 -3.13248 0.00637 0.00149 -3.13978 -3.14114 0.00078 0.00078 3.14050 -3.13806 0.00166 -0.00292 3.14054 3.13834 -0.00138 1.00307 -1.05803 3.11563 -2.13758 2.08451 -0.02502 0.00003 0.00013 -0.00010 -0.00005 -0.00001 0.00005 -0.00002 0.00005 -0.00006 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00021 0.00020 -0.00001 -0.00002 -0.00005 0.00005 -0.00006 0.00000 -0.00007 -0.00004 -0.00006 -0.00003 -0.00001 -0.00003 -0.00008 -0.00003 -0.00006 -0.00006 -0.00002 -0.00003 -0.00007 -0.00002 -0.00003 -0.00018 0.00001 0.00001 -0.00007 -0.00012 -0.00002 0.00005 -0.00008 0.00000 0.00009 -0.00004 -0.00015 0.00011 0.00004 0.00005 -0.00022 -0.00003 0.00014 0.00005 0.00000 -0.00003 0.00002 0.00003 -0.00007 0.00002 0.00003 -0.00003 -0.00005 0.00007 -0.00002 -0.00010 0.00012 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00005 -0.00001 0.00016 -0.00018 0.00003 0.00004 -0.00172 -0.00165 -0.00179 0.00049 0.00017 -0.00249 -0.00233 -0.00248 -0.00232 -0.00254 -0.00238 0.00013 0.00030 0.00015 0.00008 0.00025 0.00010 0.00008 0.00024 0.00010 -0.00083 -0.00093 -0.00086 -0.00083 -0.00092 -0.00085 -0.00074 -0.00084 -0.00076 -0.00010 -0.00016 -0.00026 -0.00031 0.00015 0.00023 0.00031 0.00038 0.00005 0.00003 0.00011 0.00008 -0.00015 -0.00019 -0.00023 -0.00026 0.00011 0.00016 0.00013 0.00018 -0.00006 -0.00011 -0.00002 -0.00007 -0.00010 0.00016 0.00002 -0.00043 -0.00018 -0.00032 -0.00002 0.00023 -0.00010 -0.00010 -0.00002 0.00009 -0.00002 0.00016 -0.00010 0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00009 0.00006 0.00006 0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00006 0.00002 -0.00003 -0.00002 -0.00015 0.00014 0.00005 -0.00004 0.00002 0.00001 0.00012 0.00002 -0.00016 0.00000 -0.00009 0.00011 -0.00006 -0.00005 0.00004 0.00004 0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00011 -0.00008 -0.00003 0.00008 -0.00005 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00011 0.00011 0.00009 0.00001 0.00006 -0.00004 -0.00004 -0.00008 -0.00210 -0.00203 -0.00198 -0.00050 -0.00047 0.00053 0.00023 0.00033 0.00003 0.00037 0.00007 0.00048 0.00039 0.00031 0.00062 0.00052 0.00044 0.00055 0.00046 0.00038 0.00035 0.00033 0.00032 0.00025 0.00023 0.00022 0.00036 0.00035 0.00033 -0.00007 0.00006 0.00022 0.00035 0.00001 -0.00004 -0.00028 -0.00034 0.00001 -0.00012 -0.00012 -0.00026 0.00012 0.00010 0.00017 0.00015 -0.00018 0.00002 -0.00004 0.00016 0.00012 -0.00009 0.00014 -0.00007 -0.00032 -0.00033 -0.00028 -0.00029 -0.00030 -0.00024 0.00019 0.00044 -0.00011 -0.00013 -0.00006 0.00014 -0.00008 0.00016 -0.00017 -0.00001 -0.00004 -0.00003 0.00001 -0.00004 -0.00010 -0.00004 0.00003 0.00000 0.00004 -0.00002 -0.00011 -0.00002 -0.00002 -0.00020 0.00001 0.00002 -0.00005 -0.00006 0.00000 0.00002 -0.00010 -0.00015 0.00023 0.00002 -0.00019 0.00014 0.00005 0.00016 -0.00020 -0.00019 0.00014 -0.00004 0.00011 -0.00009 -0.00003 0.00007 -0.00003 0.00005 0.00003 -0.00003 -0.00007 0.00009 -0.00005 0.00001 0.00004 -0.00004 0.00010 -0.00007 0.00004 -0.00004 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00013 0.00013 0.00004 0.00000 0.00022 -0.00022 0.00000 -0.00004 -0.00382 -0.00368 -0.00376 -0.00001 -0.00029 -0.00196 -0.00210 -0.00215 -0.00228 -0.00218 -0.00232 0.00061 0.00068 0.00046 0.00070 0.00077 0.00055 0.00063 0.00070 0.00048 -0.00049 -0.00059 -0.00053 -0.00058 -0.00069 -0.00063 -0.00038 -0.00049 -0.00043 -0.00017 -0.00010 -0.00004 0.00004 0.00016 0.00018 0.00003 0.00005 0.00006 -0.00010 -0.00002 -0.00018 -0.00003 -0.00009 -0.00006 -0.00011 -0.00007 0.00018 0.00009 0.00034 0.00006 -0.00020 0.00011 -0.00014 -0.00042 -0.00017 -0.00026 -0.00072 -0.00047 -0.00056 2.81405 2.64477 2.36572 2.89296 2.90906 2.93399 2.09261 2.67712 2.68277 2.09045 2.08786 2.09000 2.08945 2.08559 2.67212 2.07299 2.66836 2.07387 2.67064 2.07122 2.67354 2.07122 2.07079 2.85999 2.08542 2.08609 2.07734 2.03855 1.95657 1.95512 1.88650 1.90585 1.86986 1.88659 2.10313 2.11421 2.06583 1.87517 1.88439 1.90301 1.94165 1.96502 1.89267 1.93817 1.94634 1.92701 1.88307 1.88918 1.87784 2.11218 2.08091 2.09008 2.10964 2.09422 2.07933 2.09596 2.09193 2.09529 2.09824 2.09140 2.09355 2.08453 2.09998 2.09868 2.14977 1.92346 2.20996 1.91989 1.92198 1.91468 1.87299 1.91876 1.91517 2.77683 -1.41054 0.64240 0.02007 -3.12090 2.05038 -1.09825 -2.08313 1.05143 -0.00652 3.12804 -1.14788 3.07626 0.94759 2.95812 0.89907 -1.22959 0.91890 -1.14015 3.01437 3.07249 -1.10986 0.97686 -1.03266 1.06818 -3.12829 0.99592 3.09676 -1.09971 3.13048 -0.01727 -0.00427 3.13117 -3.13262 0.01005 0.00209 -3.13843 0.00291 -3.14159 -3.13249 0.00619 0.00146 -3.13987 -3.14120 0.00067 0.00071 3.14068 -3.13797 0.00200 -0.00287 3.14034 3.13845 -0.00152 1.00264 -1.05820 3.11537 -2.13830 2.08403 -0.02558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000020 0.008141 0.002253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.235274e-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 1 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 5 12 12 4 5 6 14 7 8 15 16 17 18 19 9 20 10 21 11 22 11 23 24 13 25 26 27 1.489 1.3993 1.2519 1.531 1.5394 1.5525 1.1074 1.4166 1.4198 1.1062 1.1049 1.106 1.1057 1.1037 1.4141 1.097 1.412 1.0974 1.4132 1.096 1.4148 1.0961 1.0958 1.5135 1.1035 1.1039 1.0993 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 4 4 4 5 5 6 3 3 7 1 1 1 3 3 15 3 3 3 17 17 18 4 4 9 4 4 10 7 7 11 8 8 11 9 9 10 1 1 2 12 12 12 25 25 26 1 3 3 3 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 12 12 12 13 13 13 13 13 13 12 5 6 14 6 14 14 7 8 8 3 15 16 15 16 16 17 18 19 18 19 19 9 20 20 10 21 21 11 22 22 11 23 23 10 24 24 2 13 13 25 26 27 26 27 27 116.8037 112.1033 112.0191 108.0944 109.206 107.1219 108.0925 120.5114 121.1271 118.3603 107.4303 107.9792 109.0453 111.2404 112.5898 108.4356 111.0539 111.5184 110.4055 107.8932 108.2391 107.5907 121.0203 119.2311 119.7477 120.8762 119.9895 119.1342 120.0916 119.8531 120.0551 120.2178 119.8309 119.9513 119.4332 120.3215 120.2452 123.1728 110.2133 126.6139 109.9993 110.1215 109.6904 107.3275 109.9369 109.734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 5 5 5 5 6 6 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 8 8 3 3 7 7 4 4 20 20 4 4 21 21 7 7 22 22 8 8 23 23 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 5 5 5 12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 3 15 16 2 13 7 8 7 8 7 8 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 9 20 9 20 10 21 10 21 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 24 25 26 27 25 26 159.3199 -80.6074 37.0223 1.1504 -178.7977 117.5904 -62.8046 -119.2319 60.3732 -0.2486 179.3564 -65.8037 176.2179 54.2669 169.4475 51.4691 -70.4819 52.6127 -65.3658 172.6832 176.0684 -63.5562 56.0005 -59.1336 61.2417 -179.2016 57.0841 177.4595 -62.9839 179.3732 -0.9838 -0.2426 179.4004 -179.4949 0.5651 0.1184 -179.8216 0.1633 -179.9941 -179.4779 0.3647 0.0854 -179.8959 -179.9742 0.0446 0.0447 179.9375 -179.7976 0.0952 -0.1675 179.9397 179.8137 -0.0791 57.4715 -60.6208 178.5123 -122.4744 119.4334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:6,13,11,9,10,7,8,5,3,12,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:27OO1CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s7;s8;s9s10;s1s2;s12;s3;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310250 0.000000 2.420662 4.243503 0.000000 2.942917 4.933148 1.491450 0.000000 1.423312 2.722062 1.545923 2.533023 0.000000 3.766968 5.142940 1.542008 2.516133 2.522020 0.000000 3.943384 6.124004 2.500044 1.394837 3.758273 3.341219 0.000000 3.219559 4.802328 2.500255 1.395003 2.906287 3.341563 2.416045 0.000000 4.913545 7.028201 3.781884 2.416006 4.884947 4.564266 1.394922 2.789759 0.000000 4.354163 5.912334 3.782006 2.416082 4.264379 4.564478 2.789736 1.394910 2.415890 0.000000 5.084033 6.937033 4.281229 2.789779 5.088500 5.066276 2.415931 2.416054 1.394700 1.394902 0.000000 1.366952 1.223643 3.690074 4.218346 2.363123 4.878380 5.262459 4.216407 6.129767 5.259239 6.128432 0.000000 2.346110 2.407756 4.749428 5.021592 3.669238 6.107425 5.817015 5.005909 6.503728 5.789735 6.491608 1.498605 0.000000 2.599060 4.595591 1.099392 2.105094 2.134527 2.150779 2.588576 3.339046 3.960676 4.487216 4.733233 3.895028 4.757180 0.000000 2.047887 2.710122 2.161211 3.458533 1.098008 2.699663 4.581651 3.965245 5.812281 5.339901 6.127307 2.637755 3.999197 2.445078 0.000000 2.082732 2.647028 2.217577 2.858516 1.095355 2.829565 4.229282 2.733246 5.186716 4.060347 5.118795 2.628016 4.016623 3.078272 1.764662 0.000000 4.022843 5.103861 2.185352 3.462689 2.744517 1.095068 4.267449 4.299726 5.561488 5.586257 6.117744 4.985335 6.274988 2.482686 2.461471 3.142569 0.000000 4.137827 5.209072 2.191312 2.812435 2.804116 1.095679 3.813367 3.186612 4.839417 4.362629 5.066047 5.110767 6.424230 3.074802 3.087463 2.670418 1.774331 0.000000 4.588002 6.169763 2.186930 2.763109 3.485238 1.095560 3.142790 3.745670 4.303007 4.761100 4.991024 5.799532 6.924148 2.503435 3.701741 3.848813 1.771042 1.769696 0.000000 4.306162 6.548199 2.720590 2.163077 4.107193 3.419537 1.086814 3.406247 2.146262 3.876472 3.395380 5.661996 6.188901 2.398606 4.734381 4.771207 4.180137 4.134330 3.027486 0.000000 3.089377 4.171520 2.752468 2.180544 2.635982 3.440867 3.415661 1.084333 3.873008 2.123631 3.379680 3.828259 4.792637 3.733648 3.646622 2.078427 4.264239 3.054769 4.086008 4.327989 0.000000 5.807020 7.991475 4.652645 3.400257 5.837488 5.366806 2.154189 3.875885 1.086127 3.400137 2.153953 7.035457 7.295877 4.654527 6.710086 6.219152 6.323062 5.726253 4.946486 2.468299 4.959036 0.000000 4.952453 6.181773 4.653213 3.400606 4.898035 5.366211 3.875844 2.154578 3.399851 1.086120 2.153749 5.647928 6.137314 5.439185 5.972394 4.490167 6.361133 4.997128 5.642379 4.962566 2.436399 4.296677 0.000000 6.062579 7.848648 5.367311 3.875861 6.139015 6.115540 3.400127 3.400285 2.153910 2.154159 1.086083 7.033569 7.276928 5.797508 7.191348 6.118233 7.178750 6.064682 5.986551 4.290030 4.269396 2.480676 2.480395 0.000000 2.618276 3.103536 4.853323 4.791125 3.964340 6.290820 5.487576 4.605643 5.960374 5.160004 5.812327 2.133111 1.092922 4.939952 4.543363 4.215780 6.636353 6.548505 7.032669 5.982088 4.490058 6.731901 5.434629 6.497885 0.000000 2.622804 3.100314 4.858715 5.230009 3.967451 6.243807 5.844565 5.479771 6.605757 6.285366 6.805146 2.133096 1.092925 4.614874 4.163260 4.559777 6.335355 6.731329 6.976199 6.034438 5.426576 7.290715 6.772046 7.610188 1.797573 0.000000 3.283051 2.546978 5.702954 6.023562 4.479691 6.980478 6.879557 5.893392 7.537804 6.650089 7.434197 2.128362 1.093754 5.757181 4.686541 4.682496 7.074829 7.224130 7.858378 7.273517 5.548699 8.344963 6.876994 8.178262 1.775472 1.775782 0.000000 1.2413498 0.4684401 0.3956648 -9.90656 -9.90004 -9.89930 -9.89799 -9.89784 -9.89683 -9.89682 -9.89022 -1.03007 -0.94958 -0.78997 -0.74265 -0.69632 -0.67870 -0.66374 -0.62974 -0.56980 -0.54925 -0.52425 -0.51102 -0.47207 -0.44396 -0.43620 -0.42203 -0.41481 -0.39712 -0.39567 -0.37731 -0.37426 -0.37032 -0.36107 -0.35061 -0.33243 -0.32738 -0.31974 -0.31357 -0.30818 -0.29002 -0.28417 -0.25852 -0.22709 -0.22561 -0.21789 -0.03642 -0.03224 -0.02946 0.06980 0.08147 0.09725 0.10176 0.11149 0.11393 0.12592 0.13512 0.13865 0.14317 0.15613 0.16166 0.16493 0.17063 0.18021 0.18453 0.18955 0.19656 0.20020 0.21099 0.22594 0.23553 0.23763 0.24344 0.25556 0.26197 0.27038 0.28006 0.28709 0.28944 0.29603 0.31528 0.32326 0.33476 0.34283 0.35373 0.36749 0.38072 0.38528 0.39246 0.40350 0.40717 0.41225 0.42256 0.42903 0.44804 0.45872 0.46664 0.47896 0.49779 0.51690 0.52886 0.53427 0.55999 0.57970 0.60608 0.62134 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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|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 -18.80508 -18.75750 -10.02491 -9.94998 -9.91223 -9.90656 -9.90004 -9.89930 -9.89799 -9.89784 -9.89683 -9.89682 -9.89022 -1.03007 -0.94958 -0.78997 -0.74265 -0.69632 -0.67870 -0.66374 -0.62974 -0.56980 -0.54925 -0.52425 -0.51102 -0.47207 -0.44396 -0.43620 -0.42203 -0.41481 -0.39712 -0.39567 -0.37731 -0.37426 -0.37032 -0.36107 -0.35061 -0.33243 -0.32738 -0.31974 -0.31357 -0.30818 -0.29002 -0.28417 -0.25852 -0.22709 -0.22561 -0.21789 -0.03642 -0.03224 -0.02946 0.06980 0.08147 0.09725 0.10176 0.11149 0.11393 0.12592 0.13512 0.13865 0.14317 0.15613 0.16166 0.16493 0.17063 0.18021 0.18453 0.18955 0.19656 0.20020 0.21099 0.22594 0.23553 0.23763 0.24344 0.25556 0.26197 0.27038 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-0.07996 -0.11281 0.02669 0.61252 -1.38535 1.47611 0.05447 -0.13373 0.60197 0.17634 -0.16512 0.12619 0.37491 -0.14347 -0.20997 0.16291 -0.03382 -0.28243 0.11874 -0.01060 -0.06509 -0.00945 0.00835 0.00051 -0.07459 -0.11277 0.00937 -0.00315 -0.00077 -0.00110 -0.01843 -0.03459 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 O 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 1.13231 0.85933 0.94927 0.87251 1.11423 1.12036 1.22443 0.26178 0.27043 0.41013 1.13249 0.85920 0.97529 0.84176 1.15286 1.19330 1.05184 0.34998 0.38073 0.29244 1.17425 0.81402 0.72247 0.61188 0.85955 0.87505 0.92033 0.05235 0.04706 0.18569 1.17435 0.81392 0.75983 0.34714 0.87135 0.84947 0.89150 -0.05088 -0.04202 -0.17923 1.17433 0.81414 0.74550 0.61654 0.91763 0.78433 0.91667 0.12137 0.07251 0.15611 1.17423 0.81428 0.72606 0.69200 0.92852 0.87071 0.91988 0.22801 0.14746 0.21247 1.17434 0.81402 0.75205 0.53302 0.87892 0.86089 0.89983 0.12112 0.20597 0.21101 1.17432 0.81399 0.75156 0.53140 0.88886 0.85510 0.89950 0.16086 0.13887 0.17520 1.17438 0.81411 0.75573 0.50857 0.88186 0.84778 0.89528 0.15794 0.09365 0.10556 1.17438 0.81408 0.75505 0.51585 0.87006 0.85537 0.90000 0.05538 0.17071 0.14808 1.17438 0.81413 0.75501 0.51784 0.88227 0.86050 0.88453 0.15129 0.17960 0.03026 1.17458 0.81403 0.81192 0.18930 0.78982 0.86044 0.81938 0.09050 0.07318 0.10114 1.17413 0.81429 0.72835 0.70318 0.94982 0.88949 0.92549 0.21350 0.17037 0.19866 0.51857 0.25704 0.51814 0.24822 0.51825 0.25865 0.51499 0.26767 0.51355 0.26361 0.51371 0.25051 0.52119 0.23935 0.52333 0.24974 0.52112 0.24899 0.52132 0.24899 0.52073 0.24692 0.50756 0.24284 0.50809 0.24728 0.50863 0.24944 -1.5882 0.1483 1.2369 2.0185 -84.7806 -71.3707 -75.0006 -0.5138 4.7513 2.2684 -7.7300 5.6799 2.0500 -0.5138 4.7513 2.2684 -55.7176 -7.8059 -0.4083 5.5675 -28.9481 40.5466 -9.1168 -3.5113 -1.7664 -7.3938 -2740.1624 -942.9102 -356.0273 21.2268 70.1666 17.5099 19.1060 -6.9250 16.7473 -530.4267 -492.7718 -216.3635 2.1030 9.1419 7.0875 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 0 164.11649999999997 AuxInfo=1/0/N:6,13,11,9,10,7,8,5,3,12,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:27OO1CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s7;s8;s9s10;s1s2;s12;s3;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332934 0.000000 2.441387 4.225469 0.000000 2.989961 4.681832 1.530956 0.000000 1.489029 2.770202 1.539442 2.547026 0.000000 3.807100 5.203642 1.552525 2.556637 2.520453 0.000000 3.601578 5.554079 2.559829 1.416588 3.625171 3.646663 0.000000 3.744619 4.814356 2.570357 1.419752 3.164815 3.150276 2.435800 0.000000 4.691642 6.401095 3.866056 2.463933 4.819106 4.829312 1.414078 2.819979 0.000000 4.799197 5.765622 3.870584 2.463143 4.479025 4.463706 2.817493 1.412018 2.442144 0.000000 5.206043 6.498631 4.383593 2.852687 5.171559 5.166626 2.449643 2.450808 1.413221 1.414833 0.000000 1.399320 1.251943 3.716457 4.106019 2.460583 4.963953 4.732578 4.530675 5.616829 5.443721 5.935297 0.000000 2.390080 2.473553 4.787665 4.965522 3.779639 6.189323 5.211591 5.488110 5.924778 6.166525 6.371457 1.513547 0.000000 2.579823 4.701350 1.107406 2.150184 2.144768 2.168994 2.599538 3.456808 4.012139 4.613270 4.839662 3.971807 4.806755 0.000000 2.111358 3.012149 2.197164 3.510755 1.106226 2.708566 4.549422 4.164754 5.822488 5.523418 6.235484 2.880464 4.204328 2.531661 0.000000 2.124063 2.471421 2.212994 2.795302 1.104870 2.883453 4.048861 2.879328 5.039436 4.152660 5.086750 2.592491 4.035859 3.089637 1.793742 0.000000 4.069138 5.354210 2.206191 3.517446 2.769912 1.105996 4.533184 4.189391 5.804519 5.537743 6.230802 5.175816 6.426764 2.500786 2.494998 3.263389 0.000000 4.200431 5.162549 2.211826 2.860692 2.793996 1.105684 4.143405 2.926971 5.142690 4.220254 5.178833 5.155530 6.495683 3.103023 3.045646 2.716345 1.788074 0.000000 4.620103 6.208574 2.196194 2.783731 3.487499 1.103670 3.578292 3.418242 4.656571 4.533488 5.060844 5.864787 6.982174 2.528422 3.738674 3.882365 1.790364 1.782756 0.000000 3.649882 5.845036 2.753494 2.174367 3.839384 3.880336 1.097002 3.430557 2.177711 3.914465 3.441514 4.881224 5.210785 2.326349 4.601937 4.511433 4.577776 4.610721 3.760210 0.000000 3.911850 4.540986 2.783117 2.185793 3.043755 3.016996 3.435565 1.097446 3.917334 2.169577 3.438689 4.540480 5.706138 3.840180 3.914289 2.448233 3.961631 2.444509 3.490402 4.344389 0.000000 5.418004 7.220243 4.737088 3.452528 5.709778 5.725782 2.178061 3.916005 1.096048 3.437757 2.179461 6.330072 6.424256 4.684972 6.675802 6.025031 6.648740 6.137068 5.461725 2.503987 5.013377 0.000000 5.584604 6.196111 4.745147 3.452516 5.195367 5.172465 3.913531 2.175974 3.436808 1.096054 2.179802 6.056382 6.818263 5.584960 6.208909 4.670205 6.232360 4.723202 5.275528 5.010498 2.491554 4.346011 0.000000 6.197474 7.372987 5.479410 3.948509 6.233219 6.225913 3.444469 3.444388 2.182128 2.182765 1.095822 6.827294 7.144869 5.913777 7.308110 6.094039 7.301253 6.188847 6.066223 4.348439 4.342111 2.515386 2.514023 0.000000 2.640701 3.187703 4.774286 4.631133 4.052577 6.270328 4.642598 5.135751 5.160857 5.606356 5.623334 2.156651 1.103549 4.779876 4.696394 4.301917 6.668575 6.593617 6.941238 4.682648 5.534713 5.565744 6.286871 6.313624 0.000000 2.666903 3.174499 5.002475 5.373312 4.084762 6.392187 5.501527 6.119028 6.335569 6.876600 6.980029 2.158467 1.103901 4.787463 4.317978 4.580480 6.497057 6.853387 7.146182 5.278512 6.388041 6.738160 7.625138 7.789606 1.778219 0.000000 3.334325 2.630925 5.736225 5.884156 4.597700 7.076573 6.190118 6.237218 6.803223 6.842673 7.113041 2.149544 1.099309 5.842317 4.957665 4.670625 7.293244 7.277764 7.923709 6.261951 6.356161 7.306400 7.372780 7.814173 1.803781 1.801828 0.000000 1.0780718 0.4905845 0.4128944 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 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= 5337 LenP2D= 18133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.00D-03 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.966401644730 -576.985350841384 -0.018949196654 -577.153971621631 -0.168620780247 -576.619536025190 0.534435596441 -577.208521499351 -0.588985474162 -577.258135041699 -0.049613542348 -577.259478410996 -0.001343369297 -577.259518149561 -0.000039738565 -577.259523687593 -0.000005538032 -577.259827859480 -0.000304171887 -577.259828552417 -0.000000692937 -577.259828336546 0.000000215872 -577.259828779890 -0.000000443344 -577.259828781963 -0.000000002074 -577.259828782969 -0.000000001006 -577.259828783094 -0.000000000125 -577.259828783087 0.000000000008 -577.259828783 17 5.751871494549e+02 -2.887099422323e+03 9.639743453927e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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. -6.24859376e-01 5.83476317e-02 4.86641308e-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 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 -0.008489208 -0.014307344 0.013133273 0.018585377 0.024697302 -0.032789471 0.017500022 0.006308015 0.000757630 0.009031596 0.003476100 -0.001455138 -0.013908062 0.034124620 -0.002227844 0.000734721 -0.000487787 0.000183036 -0.005351439 0.000749288 0.006328583 -0.004476129 -0.006066348 -0.010420637 -0.008366179 -0.000262279 0.007662967 -0.000967786 -0.005270946 -0.008210414 -0.009835947 -0.010060456 -0.001962411 0.000528117 -0.031457242 0.024773228 0.006534652 -0.004564125 -0.000620554 0.001621396 0.001962618 0.005675287 0.003985079 0.006310682 -0.001894650 -0.000821873 -0.000851459 -0.006343975 0.004885879 0.005381804 0.001015949 -0.001063186 -0.000555508 -0.006494468 -0.004905496 0.001101757 0.001898683 0.002165245 0.004425463 0.005435891 0.007486750 0.002488026 -0.002414928 -0.004935920 -0.001019290 0.004617416 0.000040302 -0.004068294 -0.005491391 -0.004807059 -0.004905570 -0.000741155 -0.005814412 -0.004396699 0.003830082 -0.003304398 -0.001691215 0.007362975 0.003947958 -0.001061115 -0.001607963 0.034124620 0.009492602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.271509312309 -577.271522110360 -0.000012798051 -577.271522046069 0.000000064291 -577.271522198278 -0.000000152209 -577.271522222728 -0.000000024450 -577.271522229382 -0.000000006654 -577.271522229945 -0.000000000563 -577.271522229955 -0.000000000009 -577.271522229948 0.000000000006 -577.271522230 9 5.743536982343e+02 -2.868974702258e+03 9.555304412262e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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. (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 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 -18.799906 -18.756346 -10.026616 -9.952874 -9.918141 -9.913710 -9.905882 -9.905591 -9.904883 -9.904768 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0.839049 0.862122 0.870694 0.882157 0.903719 0.914719 0.930600 0.939127 0.971928 0.993052 1.029993 1.050612 1.070995 1.076681 1.091292 1.101522 1.121643 1.132654 1.144417 1.158661 1.192811 1.221408 1.244942 1.305920 1.336222 1.371497 1.496413 1.633462 1.718744 22.316669 22.373509 22.506390 22.557310 22.566644 22.603147 22.612961 22.649296 22.677420 22.690084 22.780318 41.504958 41.524101 29.115843 29.117375 15.958307 15.958489 15.957456 15.955534 15.955794 15.955828 15.954902 15.956323 15.954700 15.955006 15.956908 2.486940 2.812298 1.472803 1.475531 1.535364 1.599830 1.583736 1.539082 1.455899 1.439989 1.613117 1.586660 0.996573 1.294454 1.467594 1.596355 1.272086 1.453075 1.257873 1.348929 1.179896 1.147419 1.326581 1.291194 1.227337 1.478009 1.440316 1.234667 1.705131 1.414374 1.627965 2.286606 1.246828 2.321679 1.208193 2.048872 1.559736 1.459204 2.002174 1.241135 1.603456 1.153006 1.268189 1.146411 1.157417 1.215603 1.161022 1.139912 1.237857 1.238230 1.219100 1.385963 1.288135 1.277543 1.682491 1.359842 1.422430 1.229985 1.061155 1.660097 1.073516 1.257753 1.359772 1.284457 1.317920 1.256427 1.321145 1.330177 1.317246 1.380034 1.441520 1.759676 1.527219 1.690483 1.830543 1.647800 1.750388 2.542657 1.771105 2.082782 1.930258 1.751157 1.909660 2.024956 2.259586 1.863061 2.059908 2.018393 3.074576 1.839332 2.053612 1.850158 2.127098 2.209675 2.303742 3.164195 2.153904 2.573015 1.827305 2.498913 2.499303 2.707538 2.460066 2.756619 2.847035 2.892437 2.895099 2.842530 2.958793 3.045776 2.880699 2.995635 2.940415 2.995209 2.568302 2.808669 2.743604 2.683984 2.653190 2.837024 2.772606 2.658451 2.580543 2.585077 2.613773 2.744168 2.813839 2.749707 2.952304 3.029087 5.080543 5.126177 57.408795 57.405303 57.407596 57.406549 57.400654 57.395959 57.389312 57.397272 57.387423 57.393916 57.382313 105.850226 105.844436 5.743536982343D+02 PT1679.600S 2017-04-29T12:31:48.000+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 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 -0.214790 -0.229888 -0.262652 0.564588 -0.319135 -0.713616 -0.451166 -0.389676 -0.234860 -0.258966 -0.249813 0.275706 -0.767282 0.224381 0.233641 0.223104 0.217342 0.222839 0.235772 0.239457 0.226925 0.229887 0.229686 0.232349 0.249603 0.244636 0.241929 0.00000 -9.91371 -9.90588 -9.90559 -9.90488 -9.90477 -9.90388 -9.90310 -9.89450 -1.00201 -0.92547 -0.77981 -0.73632 -0.68885 -0.67296 -0.66127 -0.62454 -0.56492 -0.54497 -0.51597 -0.50504 -0.46348 -0.43580 -0.43262 -0.41251 -0.41197 -0.39574 -0.38993 -0.37885 -0.37241 -0.36644 -0.36120 -0.34477 -0.32969 -0.32445 -0.31751 -0.31169 -0.30212 -0.29091 -0.28601 -0.25255 -0.22499 -0.22275 -0.21848 -0.04215 -0.03705 -0.03475 0.05152 0.08342 0.09356 0.09801 0.10756 0.11018 0.11628 0.12920 0.13318 0.13988 0.14495 0.15873 0.16086 0.16891 0.17122 0.17699 0.18250 0.18679 0.19037 0.20643 0.21606 0.22414 0.23073 0.24797 0.25370 0.25804 0.26632 0.27005 0.27981 0.28467 0.30193 0.30996 0.32122 0.32896 0.33751 0.34958 0.36333 0.36807 0.37121 0.37973 0.39058 0.40415 0.41050 0.41377 0.42077 0.43129 0.45008 0.46508 0.47039 0.49470 0.49705 0.50529 0.53989 0.55247 0.56771 0.59629 0.61346 0.62656 0.64157 0.65469 0.67006 0.70521 0.72134 0.72305 0.77200 0.83905 0.86212 0.87069 0.88216 0.90372 0.91472 0.93060 0.93913 0.97193 0.99305 1.02999 1.05061 1.07100 1.07668 1.09129 1.10152 1.12164 1.13265 1.14442 1.15866 1.19281 1.22141 1.24494 1.30592 1.33622 1.37150 1.49641 1.63346 1.71874 22.31667 22.37351 22.50639 22.55731 22.56664 22.60315 22.61296 22.64930 22.67742 22.69008 22.78032 41.50496 41.52410 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|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 -18.79991 -18.75635 -10.02662 -9.95287 -9.91814 -9.91371 -9.90588 -9.90559 -9.90488 -9.90477 -9.90388 -9.90310 -9.89450 -1.00201 -0.92547 -0.77981 -0.73632 -0.68885 -0.67296 -0.66127 -0.62454 -0.56492 -0.54497 -0.51597 -0.50504 -0.46348 -0.43580 -0.43262 -0.41251 -0.41197 -0.39574 -0.38993 -0.37885 -0.37241 -0.36644 -0.36120 -0.34477 -0.32969 -0.32445 -0.31751 -0.31169 -0.30212 -0.29091 -0.28601 -0.25255 -0.22499 -0.22275 -0.21848 -0.04215 -0.03705 -0.03475 0.05152 0.08342 0.09356 0.09801 0.10756 0.11018 0.11628 0.12920 0.13318 0.13988 0.14495 0.15873 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-0.18057 -0.06451 -0.04820 0.20121 -0.05917 0.02165 -0.03694 -0.03380 -0.05300 0.11722 0.08053 0.08145 0.46595 -0.11257 -0.41962 -0.22051 -0.16154 -0.04449 -0.28926 -0.10177 -0.32878 -0.22972 -0.10248 0.26491 0.25180 -1.14258 -0.78916 0.24526 -0.57776 -0.21704 0.21685 0.56359 -0.23026 -0.02002 0.27584 -0.11474 -0.78956 0.26421 -1.25934 1.54465 -0.39549 0.05354 0.44067 -0.10002 -0.00925 0.08350 0.00998 0.47611 0.06139 -0.15257 -0.06926 -0.22740 0.04666 -0.00564 -0.06495 -0.00994 -0.00237 0.00122 -0.07127 -0.10682 0.00815 -0.00211 0.00544 -0.00148 -0.01479 -0.03408 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 O 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 1.13241 0.85928 0.95250 0.89139 1.14671 1.07974 1.18822 0.33913 0.26757 0.40292 1.13254 0.85917 0.97691 0.85664 1.11424 1.20703 1.05334 0.38313 0.42120 0.25006 1.17429 0.81404 0.72206 0.62518 0.85056 0.86326 0.92023 0.04620 0.05435 0.19700 1.17442 0.81398 0.75746 0.39236 0.82666 0.83120 0.91598 0.03001 0.00808 -0.30696 1.17444 0.81412 0.74780 0.63002 0.89939 0.80187 0.87510 0.10330 0.08926 0.13504 1.17425 0.81432 0.72374 0.70603 0.92399 0.87106 0.90869 0.23660 0.15510 0.19888 1.17440 0.81405 0.75332 0.55295 0.83866 0.84214 0.92861 0.16947 0.17751 0.19480 1.17437 0.81404 0.75046 0.54979 0.84418 0.84711 0.92531 0.18469 0.16599 0.14642 1.17442 0.81415 0.75558 0.52047 0.83654 0.83858 0.92743 0.15606 0.13716 0.06388 1.17442 0.81413 0.75494 0.52898 0.83259 0.83759 0.93328 0.12086 0.12856 0.11706 1.17442 0.81417 0.75485 0.53397 0.84474 0.84946 0.90867 0.19286 0.19433 -0.02209 1.17469 0.81405 0.81422 0.21815 0.75383 0.81224 0.85569 0.11145 0.08024 0.06889 1.17417 0.81433 0.72704 0.71486 0.94291 0.89468 0.90769 0.21516 0.17725 0.18661 0.51534 0.25799 0.51427 0.26455 0.51074 0.25427 0.51054 0.27512 0.51092 0.27438 0.50970 0.25295 0.51640 0.25152 0.51695 0.25684 0.51631 0.25894 0.51631 0.25941 0.51597 0.25595 0.50293 0.24457 0.50337 0.25151 0.50562 0.25061 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 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 -0.259877 -0.254257 -0.267189 0.556802 -0.270366 -0.712672 -0.445914 -0.402359 -0.224270 -0.242415 -0.245387 0.296556 -0.754687 0.226674 0.221172 0.234990 0.214343 0.214701 0.237355 0.232077 0.226210 0.224752 0.224280 0.228083 0.252504 0.245122 0.243773 0.00000 -5.19934995e-01 2.12685262e-01 6.05437405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3215 0.5406 1.5389 2.0992 -83.5543 -71.1851 -74.1928 3.2168 7.2879 -2.2731 -7.2435 5.1256 2.1179 3.2168 7.2879 -2.2731 -25.5998 -1.9140 0.8076 4.9690 -21.8140 34.0692 -14.1452 -3.4717 3.7706 -10.3220 -2488.5581 -995.5534 -454.6371 59.4286 27.7805 13.6202 59.0548 -65.8948 57.8686 -497.2134 -473.7753 -248.3005 -5.2161 -16.1378 17.5468 0 -577.2715222 3.883E-9 3.904E-5 -5.3853905,3.8107689,1.5746216,2.3915814,5.4183609,-1.6899604 C01 [X(C11H14O2)] -0.519935 0.2126853 0.6054374 @ -0.000052466 0.000070155 0.000075564 -0.000038611 0.000002603 0.000085549 0.000016822 -0.000078170 0.000034112 0.000043786 0.000013652 -0.000080446 -0.000042393 0.000055692 -0.000041796 -0.000031070 0.000047584 -0.000019171 -0.000038408 -0.000034979 0.000050443 0.000035423 0.000045324 0.000059232 0.000000054 0.000040194 0.000026134 -0.000033817 -0.000022321 0.000024226 0.000022962 -0.000007600 -0.000035619 0.000117021 -0.000118555 -0.000153281 -0.000005122 0.000035074 -0.000037125 -0.000013422 -0.000010869 -0.000013699 0.000002606 -0.000003301 0.000018300 0.000017585 -0.000007784 0.000015834 -0.000003401 -0.000005724 0.000008187 -0.000006509 -0.000009902 -0.000000208 0.000004063 -0.000001827 -0.000002933 0.000001847 -0.000001122 -0.000009035 -0.000005408 0.000005478 -0.000013714 0.000002588 -0.000012822 -0.000006812 0.000000219 0.000006347 0.000002460 -0.000001094 0.000003433 0.000002644 0.000005715 -0.000000876 0.000004458 0.000004019 -0.000007258 -0.000000362 -0.000002988 -0.000002428 0.000007058 164.11649999999997 AuxInfo=1/0/N:6,13,11,9,10,7,8,5,3,12,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:27OO1CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s7;s8;s9s10;s1s2;s12;s3;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000025239 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:6,13,11,9,10,7,8,5,3,12,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:27OO1CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s7;s8;s9s10;s1s2;s12;s3;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10410.inp" -scrdir="/scratch/" chk=000025239-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 000025239 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 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 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 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| 0.000168 0.000044 0.094661 0.033245 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.826784e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 761.8190440838 158 368 158 48 48 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 0 164.11649999999997 AuxInfo=1/0/N:6,13,11,9,10,7,8,5,3,12,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:27OO1CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s7;s8;s9s10;s1s2;s12;s3;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332935 0.000000 2.441387 4.225470 0.000000 2.989961 4.681833 1.530956 0.000000 1.489029 2.770202 1.539442 2.547026 0.000000 3.807100 5.203642 1.552525 2.556637 2.520453 0.000000 3.601578 5.554079 2.559828 1.416588 3.625171 3.646663 0.000000 3.744618 4.814355 2.570357 1.419751 3.164815 3.150276 2.435800 0.000000 4.691641 6.401095 3.866055 2.463933 4.819106 4.829312 1.414078 2.819978 0.000000 4.799196 5.765621 3.870584 2.463142 4.479024 4.463706 2.817493 1.412018 2.442143 0.000000 5.206043 6.498631 4.383592 2.852687 5.171559 5.166625 2.449643 2.450808 1.413221 1.414833 0.000000 1.399320 1.251944 3.716458 4.106019 2.460583 4.963953 4.732578 4.530675 5.616829 5.443720 5.935296 0.000000 2.390081 2.473554 4.787666 4.965522 3.779639 6.189323 5.211591 5.488110 5.924778 6.166524 6.371457 1.513547 0.000000 2.579823 4.701351 1.107406 2.150184 2.144768 2.168993 2.599538 3.456809 4.012140 4.613270 4.839662 3.971807 4.806755 0.000000 2.111359 3.012149 2.197165 3.510756 1.106227 2.708567 4.549422 4.164754 5.822488 5.523418 6.235484 2.880465 4.204329 2.531661 0.000000 2.124063 2.471421 2.212995 2.795301 1.104870 2.883453 4.048860 2.879327 5.039435 4.152660 5.086750 2.592491 4.035859 3.089637 1.793742 0.000000 4.069138 5.354210 2.206191 3.517446 2.769912 1.105997 4.533183 4.189391 5.804518 5.537743 6.230801 5.175816 6.426764 2.500786 2.494998 3.263389 0.000000 4.200430 5.162549 2.211825 2.860691 2.793996 1.105684 4.143405 2.926971 5.142689 4.220254 5.178832 5.155530 6.495683 3.103022 3.045646 2.716344 1.788074 0.000000 4.620103 6.208574 2.196193 2.783731 3.487499 1.103669 3.578292 3.418242 4.656571 4.533489 5.060844 5.864786 6.982174 2.528422 3.738674 3.882365 1.790363 1.782756 0.000000 3.649881 5.845037 2.753494 2.174368 3.839384 3.880336 1.097001 3.430557 2.177711 3.914464 3.441514 4.881224 5.210785 2.326349 4.601938 4.511434 4.577776 4.610721 3.760210 0.000000 3.911850 4.540986 2.783118 2.185793 3.043755 3.016996 3.435565 1.097447 3.917334 2.169578 3.438689 4.540480 5.706138 3.840181 3.914289 2.448232 3.961631 2.444509 3.490402 4.344389 0.000000 5.418004 7.220243 4.737088 3.452529 5.709778 5.725782 2.178061 3.916006 1.096049 3.437757 2.179462 6.330072 6.424256 4.684972 6.675803 6.025031 6.648741 6.137068 5.461725 2.503986 5.013377 0.000000 5.584604 6.196110 4.745147 3.452516 5.195367 5.172465 3.913532 2.175974 3.436807 1.096055 2.179802 6.056382 6.818263 5.584960 6.208909 4.670204 6.232360 4.723202 5.275529 5.010498 2.491554 4.346011 0.000000 6.197475 7.372987 5.479410 3.948509 6.233219 6.225912 3.444470 3.444388 2.182129 2.182765 1.095823 6.827294 7.144869 5.913778 7.308111 6.094039 7.301253 6.188847 6.066223 4.348439 4.342112 2.515386 2.514022 0.000000 2.640701 3.187703 4.774287 4.631134 4.052577 6.270328 4.642598 5.135751 5.160858 5.606355 5.623334 2.156650 1.103548 4.779876 4.696394 4.301917 6.668575 6.593617 6.941238 4.682648 5.534713 5.565744 6.286871 6.313625 0.000000 2.666903 3.174500 5.002475 5.373312 4.084761 6.392186 5.501526 6.119028 6.335568 6.876599 6.980028 2.158467 1.103901 4.787463 4.317978 4.580480 6.497057 6.853387 7.146181 5.278511 6.388040 6.738159 7.625138 7.789606 1.778218 0.000000 3.334325 2.630925 5.736226 5.884156 4.597700 7.076573 6.190117 6.237217 6.803223 6.842672 7.113040 2.149543 1.099309 5.842317 4.957665 4.670626 7.293244 7.277763 7.923708 6.261950 6.356161 7.306400 7.372780 7.814173 1.803780 1.801827 0.000000 C11H14O2 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 0 164.11649999999997 AuxInfo=1/0/N:6,13,11,9,10,7,8,5,3,12,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:27OO1CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s7;s8;s9s10;s1s2;s12;s3;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0780717 0.4905845 0.4128944 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= 5337 LenP2D= 18133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.00D-03 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.992561802165 -576.977486377680 0.015075424485 -577.146585961885 -0.169099584205 -576.713826163929 0.432759797956 -577.238476958910 -0.524650794981 -577.269710119580 -0.031233160670 -577.271369943386 -0.001659823806 -577.271442167723 -0.000072224337 -577.271446438760 -0.000004271038 -577.271486531298 -0.000040092537 -577.271486502672 0.000000028625 -577.271486708278 -0.000000205605 -577.271486775577 -0.000000067299 -577.271486777075 -0.000000001498 -577.271486777456 -0.000000000381 -577.271486777497 -0.000000000041 -577.271486777505 -0.000000000008 -577.271486778 17 5.743539033903e+02 -2.868975099165e+03 9.555306649129e+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=80913373. 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= 6.29D-15 1.19D-09 XBig12= 2.09D+02 6.90D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 5.39D+01 1.28D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 2.08D-01 4.70D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 3.95D-05 7.86D-04. 46 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 4.35D-09 7.29D-06. 3 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 6.02D-13 1.11D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 4.10D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 375 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.722 -17.599 120.113 0.162 4.141 116.385 183.582 -50.394 195.314 -7.850 13.110 248.280 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1169.300S 2017-04-29T12:36:59.000+02:00 -18.79990 -18.75634 -10.02661 -9.95287 -9.91814 -9.91371 -9.90588 -9.90559 -9.90488 -9.90477 -9.90387 -9.90310 -9.89449 -1.00201 -0.92547 -0.77981 -0.73631 -0.68885 -0.67296 -0.66126 -0.62453 -0.56492 -0.54497 -0.51597 -0.50504 -0.46348 -0.43580 -0.43261 -0.41250 -0.41197 -0.39574 -0.38993 -0.37885 -0.37241 -0.36644 -0.36120 -0.34477 -0.32968 -0.32445 -0.31750 -0.31169 -0.30211 -0.29091 -0.28601 -0.25255 -0.22498 -0.22274 -0.21848 -0.04215 -0.03705 -0.03474 0.05153 0.08343 0.09355 0.09802 0.10755 0.11018 0.11628 0.12920 0.13318 0.13988 0.14496 0.15873 0.16087 0.16891 0.17123 0.17701 0.18251 0.18679 0.19037 0.20644 0.21607 0.22415 0.23074 0.24796 0.25373 0.25805 0.26634 0.27006 0.27983 0.28469 0.30193 0.30997 0.32122 0.32894 0.33754 0.34959 0.36333 0.36805 0.37121 0.37974 0.39061 0.40413 0.41050 0.41377 0.42074 0.43127 0.45008 0.46507 0.47039 0.49471 0.49706 0.50533 0.53990 0.55249 0.56773 0.59629 0.61346 0.62655 0.64156 0.65470 0.67008 0.70521 0.72134 0.72307 0.77203 0.83902 0.86213 0.87069 0.88216 0.90373 0.91472 0.93060 0.93913 0.97192 0.99307 1.03002 1.05062 1.07099 1.07669 1.09129 1.10153 1.12165 1.13266 1.14441 1.15866 1.19281 1.22140 1.24495 1.30592 1.33622 1.37151 1.49640 1.63348 1.71876 22.31667 22.37352 22.50640 22.55731 22.56665 22.60316 22.61297 22.64930 22.67742 22.69009 22.78032 41.50496 41.52411 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 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 -0.259890 -0.254290 -0.266837 0.556650 -0.270702 -0.712714 -0.445972 -0.402299 -0.224283 -0.242373 -0.245408 0.296686 -0.754624 0.226640 0.221209 0.235056 0.214324 0.214683 0.237348 0.232111 0.226216 0.224767 0.224273 0.228091 0.252482 0.245102 0.243753 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.259890 -0.254290 -0.040197 0.556650 0.185563 -0.046359 -0.213861 -0.176083 0.000484 -0.018100 -0.017317 0.296686 -0.013287 0.00000 4.75790471e-01 6.52399441e-02 -6.71870502e-01 1.19721631e+02 -1.75990414e+01 1.20113328e+02 1.62090030e-01 4.14148534e+00 1.16384859e+02 -15.1996 -13.0900 -9.4629 -6.4547 -3.9906 0.0004 0.0008 0.0010 23.9280 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 -12.8479 -9.9916 23.8114 44.0795 116.4210 118.8011 186.7652 202.7890 217.1882 242.6289 266.1280 357.6807 403.2967 418.7216 475.3811 544.9734 551.9228 565.2099 611.2853 618.5656 705.0708 739.3215 771.0669 831.4300 850.7158 894.8691 916.6819 936.7228 962.0535 973.6822 989.9008 993.0374 1005.3853 1017.9259 1037.2927 1042.7351 1061.2078 1097.0840 1138.6102 1171.8248 1188.9392 1198.6072 1209.0311 1218.7435 1283.6892 1308.0960 1350.0911 1354.0786 1381.5474 1386.8465 1393.6644 1443.3081 1453.4781 1455.1115 1469.5951 1473.4244 1478.3013 1487.6738 1594.3626 1614.2214 1650.0087 2980.6028 3000.6825 3002.9174 3007.6277 3068.2139 3076.0910 3089.7382 3096.0780 3112.4920 3117.4912 3131.3286 3142.7109 3143.1268 3161.3078 1.3367 3.2620 3.8944 3.5856 3.2928 3.6679 2.9220 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