Gaussian 09 GINC-KIMIK2021 CBGUSER 000095940 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:10,11,9,7,8,5,6,4,3,1,2/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s5;s6;s7s8;s1;s2;s7;s8;s9;s3;s3;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6096.inp" -scrdir="/scratch/" chk=000095940.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 000095940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 10 10 10 11 11 11 5 10 6 11 4 15 16 5 6 7 8 9 12 9 13 14 17 18 19 20 21 22 1.3632 1.4259 1.3631 1.4258 1.4137 1.0114 1.0114 1.3949 1.3947 1.3949 1.3948 1.3947 1.0844 1.3949 1.0845 1.0864 1.0954 1.0954 1.0952 1.0955 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 15 3 3 5 1 1 4 2 2 4 5 5 9 6 6 9 7 7 8 1 1 1 17 17 18 2 2 2 20 20 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 15 16 16 5 6 6 4 7 7 4 8 8 9 12 12 9 13 13 8 14 14 17 18 19 18 19 19 20 21 22 21 22 22 117.0007 116.9983 119.8954 119.8837 120.2205 119.9808 120.0184 120.0007 120.943 119.0599 119.9971 120.924 119.0738 120.0022 120.0022 124.2217 115.7761 120.0007 124.2179 115.7815 119.9972 120.0063 119.9966 111.6701 111.6744 107.0724 112.4652 106.7787 106.779 111.6663 111.679 107.0757 112.458 106.7789 106.7827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 5 11 11 6 6 6 15 15 16 16 3 3 6 6 3 3 5 5 1 1 4 4 2 2 4 4 5 5 12 12 6 6 13 13 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 10 10 10 6 6 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 4 7 17 18 19 4 8 20 21 22 5 6 5 6 1 7 1 7 2 8 2 8 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 14 -179.9973 -0.0453 -63.4295 63.4679 -179.9794 179.9969 -0.0759 63.4957 -63.3926 -179.9541 -0.1295 179.9127 -179.9074 0.1348 -0.0062 -179.9578 179.9515 0.0 -0.1157 179.9577 179.9265 0.0 -179.9619 0.047 -0.0095 179.9994 -179.9184 0.0539 0.0095 179.9818 0.019 -179.9966 -179.9892 -0.0048 -0.019 179.9966 -179.9936 0.022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 132 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3728 LenP2D= 13201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.10D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01350 0.01350 0.01510 0.01511 0.01950 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02160 0.02162 0.02179 0.02180 0.09890 0.10052 0.10666 0.10666 0.14710 0.15499 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16332 0.20747 0.22250 0.23489 0.24909 0.25000 0.25000 0.25000 0.28887 0.33843 0.34192 0.34197 0.34204 0.34222 0.34510 0.35211 0.35464 0.35767 0.39513 0.41593 0.42482 0.42712 0.43292 0.45743 0.45749 0.45934 0.46486 0.46490 0.48494 0.52319 0.57535 RFO step: Lambda=-1.26250729D-06. 1 2 0.00049797 0.00000014 0.00000018 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.67494 2.75820 2.67494 2.75820 2.62206 1.91796 1.91796 2.69153 2.69153 2.66784 2.66784 2.67187 2.06736 2.67187 2.06736 2.06852 2.09384 2.09384 2.07922 2.09384 2.09383 2.07922 2.04368 2.04368 2.08008 2.08007 2.12304 2.11322 2.11321 2.05676 1.97402 2.19046 2.11870 1.97402 2.19047 2.11870 2.08446 2.10680 2.09192 2.08446 2.10680 2.09192 2.10329 2.08994 2.08995 1.94260 1.94260 1.84121 1.90773 1.91435 1.91434 1.94260 1.94260 1.84121 1.90773 1.91434 1.91435 3.14140 -0.00017 -1.06626 1.06658 -3.14144 3.14114 -0.00048 1.06677 -1.06608 -3.14126 -0.00054 3.14112 -3.14107 0.00059 0.00015 -3.14146 -3.14152 0.00006 -0.00015 3.14147 3.14151 -0.00005 3.14156 -0.00004 -0.00002 3.14157 -3.14156 0.00004 0.00000 -3.14158 -0.00004 3.14157 3.14157 -0.00001 0.00004 -3.14156 -3.14156 0.00002 0.00032 0.00023 0.00031 0.00023 0.00006 -0.00001 -0.00001 -0.00014 -0.00014 0.00002 0.00002 0.00020 0.00000 0.00021 0.00000 -0.00002 -0.00009 -0.00009 0.00011 -0.00009 -0.00009 0.00011 0.00013 0.00013 0.00002 0.00002 -0.00004 -0.00007 -0.00007 0.00014 0.00006 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 -0.00005 0.00014 -0.00009 -0.00005 0.00014 -0.00009 -0.00004 0.00002 0.00002 -0.00005 -0.00005 0.00004 0.00013 -0.00004 -0.00004 -0.00005 -0.00005 0.00004 0.00013 -0.00004 -0.00004 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00054 0.00039 0.00054 0.00039 0.00003 -0.00001 -0.00001 -0.00026 -0.00026 -0.00023 -0.00023 -0.00016 -0.00013 -0.00016 -0.00013 -0.00009 -0.00016 -0.00016 -0.00012 -0.00016 -0.00016 -0.00012 -0.00031 -0.00031 0.00004 0.00004 -0.00007 0.00019 0.00019 -0.00039 0.00000 -0.00027 0.00027 0.00000 -0.00026 0.00027 0.00004 0.00011 -0.00015 0.00004 0.00011 -0.00015 -0.00023 0.00011 0.00011 -0.00013 -0.00013 -0.00039 0.00048 0.00008 0.00008 -0.00014 -0.00013 -0.00039 0.00048 0.00008 0.00008 0.00001 0.00001 -0.00022 0.00021 -0.00001 0.00001 0.00003 0.00020 -0.00023 -0.00002 0.00007 0.00005 -0.00005 -0.00006 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 0.00040 0.00033 0.00040 0.00004 -0.00001 -0.00001 -0.00018 -0.00018 0.00012 0.00011 0.00059 0.00010 0.00059 0.00010 0.00000 -0.00020 -0.00020 0.00040 -0.00020 -0.00020 0.00040 0.00046 0.00045 0.00010 0.00010 -0.00020 -0.00031 -0.00031 0.00062 0.00038 -0.00019 -0.00019 0.00038 -0.00019 -0.00019 -0.00018 0.00071 -0.00053 -0.00018 0.00071 -0.00053 0.00013 -0.00006 -0.00007 -0.00022 -0.00021 0.00040 0.00076 -0.00039 -0.00038 -0.00021 -0.00022 0.00040 0.00076 -0.00038 -0.00038 0.00007 0.00003 -0.00037 0.00030 -0.00003 0.00014 0.00009 0.00027 -0.00039 -0.00006 0.00016 0.00015 -0.00020 -0.00021 -0.00007 -0.00003 -0.00006 -0.00002 -0.00001 0.00004 -0.00002 0.00003 0.00003 0.00004 -0.00001 0.00000 0.00005 0.00002 -0.00001 -0.00003 0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00087 0.00079 0.00087 0.00079 0.00008 -0.00003 -0.00002 -0.00043 -0.00043 -0.00012 -0.00012 0.00042 -0.00003 0.00043 -0.00003 -0.00009 -0.00036 -0.00036 0.00028 -0.00036 -0.00036 0.00028 0.00015 0.00015 0.00014 0.00014 -0.00028 -0.00012 -0.00011 0.00023 0.00038 -0.00045 0.00007 0.00038 -0.00045 0.00008 -0.00014 0.00082 -0.00068 -0.00014 0.00082 -0.00067 -0.00010 0.00005 0.00005 -0.00036 -0.00035 0.00001 0.00124 -0.00031 -0.00031 -0.00035 -0.00036 0.00001 0.00124 -0.00031 -0.00031 0.00008 0.00005 -0.00059 0.00051 -0.00004 0.00015 0.00012 0.00047 -0.00063 -0.00008 0.00022 0.00020 -0.00025 -0.00027 -0.00008 -0.00005 -0.00006 -0.00002 0.00002 0.00005 0.00000 0.00003 0.00003 0.00003 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00003 0.00003 0.00002 0.00003 0.00002 -0.00003 -0.00002 0.00000 0.00001 2.67581 2.75899 2.67581 2.75899 2.62213 1.91794 1.91794 2.69110 2.69110 2.66772 2.66772 2.67230 2.06733 2.67230 2.06733 2.06842 2.09348 2.09348 2.07950 2.09348 2.09348 2.07950 2.04383 2.04383 2.08021 2.08021 2.12276 2.11310 2.11310 2.05699 1.97440 2.19001 2.11877 1.97440 2.19001 2.11877 2.08432 2.10762 2.09125 2.08432 2.10761 2.09125 2.10319 2.09000 2.09000 1.94225 1.94225 1.84122 1.90897 1.91404 1.91403 1.94225 1.94224 1.84122 1.90897 1.91403 1.91404 3.14148 -0.00013 -1.06685 1.06709 -3.14148 3.14129 -0.00037 1.06724 -1.06670 -3.14133 -0.00032 3.14132 -3.14132 0.00032 0.00007 -3.14151 -3.14157 0.00003 -0.00013 3.14152 3.14151 -0.00002 3.14159 -0.00001 -0.00002 3.14157 -3.14153 0.00005 0.00000 3.14157 0.00000 3.14159 -3.14159 0.00000 0.00002 -3.14158 -3.14156 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000315 0.000085 0.001850 0.000498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.254743e-06 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 1 1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 10 10 10 11 11 11 5 10 6 11 4 15 16 5 6 7 8 9 12 9 13 14 17 18 19 20 21 22 1.4155 1.4596 1.4155 1.4596 1.3875 1.0149 1.0149 1.4243 1.4243 1.4118 1.4118 1.4139 1.094 1.4139 1.094 1.0946 1.108 1.108 1.1003 1.108 1.108 1.1003 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 5 6 4 4 15 3 3 5 1 1 4 2 2 4 5 5 9 6 6 9 7 7 8 1 1 1 17 17 18 2 2 2 20 20 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 15 16 16 5 6 6 4 7 7 4 8 8 9 12 12 9 13 13 8 14 14 17 18 19 18 19 19 20 21 22 21 22 22 117.0941 117.0943 119.1796 119.1794 121.641 121.0784 121.078 117.8436 113.1032 125.5044 121.3924 113.1032 125.5045 121.3923 119.431 120.7107 119.8584 119.431 120.7107 119.8583 120.5097 119.745 119.7454 111.303 111.3026 105.4936 109.305 109.6843 109.6836 111.3028 111.3028 105.4937 109.3051 109.6835 109.6843 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 10 5 5 5 11 11 6 6 6 15 15 16 16 3 3 6 6 3 3 5 5 1 1 4 4 2 2 4 4 5 5 12 12 6 6 13 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 10 10 10 6 6 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 4 7 17 18 19 4 8 20 21 22 5 6 5 6 1 7 1 7 2 8 2 8 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 179.989 -0.0099 -61.0923 61.1105 -179.9914 179.974 -0.0278 61.1211 -61.0818 -179.9808 -0.0312 179.9729 -179.9703 0.0338 0.0083 -179.9927 -179.9956 0.0033 -0.0087 179.9931 179.9953 -0.003 179.998 -0.0026 -0.0009 179.9986 -179.9979 0.0025 0.0001 180.0005 -0.0021 179.9987 -180.0015 -0.0007 0.0025 -179.9984 -179.998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:10,11,9,7,8,5,6,4,3,1,2/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s5;s6;s7s8;s1;s2;s7;s8;s9;s3;s3;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.798800 0.000000 2.802795 2.803019 0.000000 2.399857 2.399458 1.413700 0.000000 1.363151 3.667559 2.432098 1.394895 0.000000 3.667712 1.363113 2.432421 1.394736 2.415900 0.000000 2.377203 4.152660 3.708147 2.415998 1.394900 2.789667 0.000000 4.152672 2.377254 3.708275 2.415835 2.789644 1.394800 2.415900 0.000000 3.652942 3.653129 4.203400 2.789700 2.415922 2.415998 1.394736 1.394945 0.000000 1.425870 6.034516 4.227529 3.677737 2.378267 4.792263 2.688522 4.953544 4.082679 0.000000 6.034530 1.425814 4.227698 3.677347 4.792168 2.378156 4.953615 2.688657 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2.176257 6.214453 2.602060 4.342445 0.000000 4.679423 4.679430 5.330608 3.943075 3.431952 3.431956 2.175544 2.175547 1.094611 4.981540 4.981554 2.501631 2.501636 0.000000 2.322973 3.713286 1.014941 2.080515 2.638789 3.359620 4.043780 4.550104 4.813108 3.708811 5.172390 4.759646 5.509105 5.892454 0.000000 3.713294 2.322959 1.014941 2.080514 3.359622 2.638780 4.550103 4.043773 4.813103 5.172399 3.708794 5.509104 4.759638 5.892450 1.772283 0.000000 2.129113 6.364301 4.683331 4.084238 2.771306 5.119871 2.885153 5.193712 4.238471 1.108010 7.546061 2.391490 6.221405 4.772218 4.334890 5.679265 0.000000 2.129108 6.364597 4.683433 4.084424 2.771431 5.120128 2.885274 5.193970 4.238661 1.108010 7.546249 2.391484 6.221687 4.772380 4.335084 5.679549 1.807515 0.000000 2.049135 6.780855 4.558761 4.418079 3.337053 5.715084 3.978622 6.123096 5.384518 1.100274 8.119296 3.695723 7.209221 6.078623 3.889824 5.546893 1.805430 1.805422 0.000000 6.364708 2.129110 4.683618 4.084554 5.120244 2.771514 5.194066 2.885320 4.238733 7.546391 1.108010 6.221781 2.391456 4.772443 5.679599 4.335082 7.596890 7.809124 8.384000 0.000000 6.364196 2.129110 4.683133 4.084115 5.119765 2.771231 5.193633 2.885128 4.238418 7.545923 1.108009 6.221330 2.391543 4.772189 5.679205 4.334863 7.808514 7.596602 8.383539 1.807515 0.000000 6.780856 2.049136 4.558751 4.418081 5.715086 3.337056 6.123101 3.978631 5.384524 8.119295 1.100275 7.209226 3.695734 6.078637 5.546882 3.889807 8.383688 8.383847 8.823254 1.805421 1.805429 0.000000 2.1855869 0.7369919 0.5551301 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3720 LenP2D= 13109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.87D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -515.765892112902 -515.823319824954 -0.057427712052 -515.932795176427 -0.109475351473 -515.939422900226 -0.006627723799 -515.947694016096 -0.008271115870 -515.948588878050 -0.000894861954 -515.948599484452 -0.000010606403 -515.948600910666 -0.000001426213 -515.948530614869 0.000070295797 -515.948530772763 -0.000000157894 -515.948530821414 -0.000000048651 -515.948530882180 -0.000000060766 -515.948530884536 -0.000000002357 -515.948530884531 0.000000000005 -515.948530884541 -0.000000000010 -515.948530885 15 5.141858047608e+02 -2.438377253975e+03 7.917254874733e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86890055e-04 2.35970924e-01 1.90944482e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.009251629 -0.041984909 0.000018107 0.009286330 -0.041979343 -0.000039875 0.000080357 0.011649282 0.000039129 -0.000226654 -0.054667798 -0.000053616 -0.000141536 0.035395862 -0.000071186 0.000208079 0.035305467 0.000087686 0.004703755 0.021252276 0.000038046 -0.004792060 0.021412199 0.000011916 0.000160414 0.005615438 -0.000039149 -0.019543217 -0.006258008 0.000032420 0.019565864 -0.006239967 0.000091148 -0.007171580 -0.002374206 0.000000944 0.007131206 -0.002383719 -0.000004144 -0.000003205 0.005692087 0.000000657 -0.003111874 -0.000419626 -0.000003977 0.003097228 -0.000435515 -0.000000055 0.001070844 0.008521426 0.003605584 0.001077995 0.008534459 -0.003625167 -0.001438837 -0.006848181 -0.000002770 -0.001069085 0.008510247 0.003584539 -0.001070858 0.008547748 -0.003674351 0.001438465 -0.006845217 0.000004114 0.054667798 0.013349507 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -515.967609552648 -515.967622410716 -0.000012858069 -515.967623876520 -0.000001465804 -515.967628965631 -0.000005089111 -515.967629232766 -0.000000267135 -515.967629253835 -0.000000021069 -515.967629257333 -0.000000003497 -515.967629257542 -0.000000000209 -515.967629257551 -0.000000000009 -515.967629257565 -0.000000000014 -515.967629258 10 5.134727779327e+02 -2.418711112724e+03 7.824155177362e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 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 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 -18.783914 -18.783912 -13.985875 -9.945302 -9.945299 -9.944667 -9.944641 -9.932472 -9.888555 -9.888547 -9.886292 -0.958805 -0.956119 -0.820800 -0.747382 -0.675222 -0.663823 -0.628039 -0.613703 -0.535429 -0.529717 -0.479041 -0.464848 -0.447284 -0.426256 -0.406898 -0.406859 -0.403052 -0.388899 -0.385426 -0.352366 -0.341358 -0.340414 -0.314119 -0.285273 -0.282968 -0.272515 -0.257227 -0.240372 -0.179820 -0.144435 -0.003072 -0.002361 0.033436 0.059545 0.095092 0.098095 0.104853 0.122330 0.134013 0.140380 0.152640 0.162478 0.170268 0.172944 0.173615 0.173979 0.191236 0.203955 0.227005 0.236636 0.238109 0.239756 0.265537 0.297146 0.297680 0.301813 0.303510 0.310914 0.313593 0.328256 0.356213 0.375967 0.380256 0.391367 0.409305 0.411864 0.428089 0.429104 0.432308 0.441107 0.468097 0.469721 0.507343 0.523711 0.526147 0.561814 0.617544 0.625292 0.649465 0.651492 0.701911 0.720144 0.768321 0.779732 0.794120 0.813662 0.815307 0.862777 0.912950 0.924563 0.940643 0.974624 1.007936 1.044013 1.046246 1.053973 1.057737 1.072596 1.109050 1.121581 1.122006 1.155708 1.189513 1.243973 1.278673 1.364540 1.439650 1.521473 1.765164 1.823088 22.270087 22.515108 22.524907 22.571993 22.615711 22.663139 22.709127 22.796306 31.519740 41.554768 41.579563 29.116710 29.117124 22.046961 15.958340 15.958650 15.954631 15.957821 15.954775 15.955873 15.954477 15.956201 2.504204 2.546162 1.910659 1.605521 1.720428 1.693626 1.624040 1.682266 1.590474 1.585747 1.431410 1.439110 1.676633 1.527758 1.152604 1.412262 1.155265 1.306930 1.394981 1.478654 1.074419 1.456525 1.476844 1.616499 2.186778 2.049141 1.192475 1.981337 1.634714 1.697361 1.721736 1.548311 1.905424 1.796197 1.165579 1.250846 1.476448 1.499201 1.972180 1.318228 1.353209 1.217067 1.589837 1.854746 1.166753 1.179588 1.723047 1.822913 1.563402 1.152070 1.114565 1.339168 1.570380 1.614684 1.645685 1.304663 1.684774 1.443513 2.007130 1.460072 1.384187 1.469978 1.713325 2.244197 2.314976 2.034929 1.466411 2.233426 1.629784 2.623781 1.551613 2.038895 1.745355 2.308082 1.899713 1.792943 2.227229 3.380845 1.789826 2.046153 2.588048 2.790209 2.644906 2.778581 2.748954 2.786492 2.668233 3.016616 2.863742 2.921046 2.876325 2.985042 2.980302 2.494454 2.678643 2.494384 2.806323 2.522467 3.037314 2.993129 2.626206 2.829567 3.040865 2.799865 2.725416 2.840572 2.920113 3.610567 5.367553 5.462196 57.410798 57.390669 57.390025 57.408006 57.409797 57.394852 57.396647 57.382339 80.070694 105.842106 105.840499 5.134727779327D+02 PT466.900S 2017-06-21T13:49:29.000+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 O O N C C C C C C C C H H H H H H H H H H H -0.266908 -0.266868 -0.711008 0.169682 0.268457 0.268715 -0.371322 -0.371439 -0.331879 -0.558193 -0.558220 0.241652 0.241636 0.219796 0.320242 0.320201 0.224184 0.224219 0.244338 0.224162 0.224225 0.244327 0.00000 -9.94467 -9.94464 -9.93247 -9.88855 -9.88855 -9.88629 -0.95881 -0.95612 -0.82080 -0.74738 -0.67522 -0.66382 -0.62804 -0.61370 -0.53543 -0.52972 -0.47904 -0.46485 -0.44728 -0.42626 -0.40690 -0.40686 -0.40305 -0.38890 -0.38543 -0.35237 -0.34136 -0.34041 -0.31412 -0.28527 -0.28297 -0.27252 -0.25723 -0.24037 -0.17982 -0.14444 -0.00307 -0.00236 0.03344 0.05954 0.09509 0.09809 0.10485 0.12233 0.13401 0.14038 0.15264 0.16248 0.17027 0.17294 0.17361 0.17398 0.19124 0.20395 0.22701 0.23664 0.23811 0.23976 0.26554 0.29715 0.29768 0.30181 0.30351 0.31091 0.31359 0.32826 0.35621 0.37597 0.38026 0.39137 0.40930 0.41186 0.42809 0.42910 0.43231 0.44111 0.46810 0.46972 0.50734 0.52371 0.52615 0.56181 0.61754 0.62529 0.64947 0.65149 0.70191 0.72014 0.76832 0.77973 0.79412 0.81366 0.81531 0.86278 0.91295 0.92456 0.94064 0.97462 1.00794 1.04401 1.04625 1.05397 1.05774 1.07260 1.10905 1.12158 1.12201 1.15571 1.18951 1.24397 1.27867 1.36454 1.43965 1.52147 1.76516 1.82309 22.27009 22.51511 22.52491 22.57199 22.61571 22.66314 22.70913 22.79631 31.51974 41.55477 41.57956 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 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 -18.78391 -18.78391 -13.98587 -9.94530 -9.94530 -9.94467 -9.94464 -9.93247 -9.88855 -9.88855 -9.88629 -0.95881 -0.95612 -0.82080 -0.74738 -0.67522 -0.66382 -0.62804 -0.61370 -0.53543 -0.52972 -0.47904 -0.46485 -0.44728 -0.42626 -0.40690 -0.40686 -0.40305 -0.38890 -0.38543 -0.35237 -0.34136 -0.34041 -0.31412 -0.28527 -0.28297 -0.27252 -0.25723 -0.24037 -0.17982 -0.14444 -0.00307 -0.00236 0.03344 0.05954 0.09509 0.09809 0.10485 0.12233 0.13401 0.14038 0.15264 0.16248 0.17027 0.17294 0.17361 0.17398 0.19124 0.20395 0.22701 0.23664 0.23811 0.23976 0.26554 0.29715 0.29768 0.30181 0.30351 0.31091 0.31359 0.32826 0.35621 0.37597 0.38026 0.39137 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6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13230 0.85942 0.93964 0.90481 0.95320 1.15820 1.32400 0.15413 0.39138 0.49126 1.13230 0.85942 0.93964 0.90481 0.95320 1.15820 1.32400 0.15413 0.39138 0.49126 1.15900 0.83144 0.81024 0.74987 1.00098 0.94421 1.21737 0.20373 0.19841 0.56490 1.17430 0.81400 0.75886 0.34257 0.93236 0.83578 0.83291 -0.00404 -0.02410 0.20031 1.17438 0.81401 0.76737 0.30411 0.78819 0.89971 0.86387 -0.07979 -0.00835 0.22485 1.17438 0.81401 0.76737 0.30411 0.78819 0.89971 0.86387 -0.07979 -0.00835 0.22485 1.17430 0.81419 0.74436 0.52014 0.93356 0.89448 0.81508 0.12178 0.04196 0.29498 1.17430 0.81419 0.74436 0.52014 0.93356 0.89448 0.81508 0.12178 0.04197 0.29498 1.17435 0.81418 0.74542 0.53689 0.89633 0.92869 0.79325 -0.02379 0.13509 0.26302 1.17435 0.81432 0.74774 0.68326 0.74103 0.92731 0.96517 0.09363 0.19362 0.19066 1.17435 0.81432 0.74774 0.68326 0.74103 0.92731 0.96517 0.09363 0.19362 0.19066 0.51607 0.25162 0.51607 0.25162 0.51646 0.26705 0.48901 0.18335 0.48901 0.18335 0.51173 0.26788 0.51173 0.26788 0.51372 0.24936 0.51173 0.26789 0.51173 0.26788 0.51372 0.24936 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 O O N C C C C C C C C H H H H H H H H H H H -0.308343 -0.308344 -0.680165 0.137062 0.251649 0.251646 -0.354831 -0.354831 -0.263424 -0.531090 -0.531089 0.232303 0.232303 0.216489 0.327642 0.327643 0.220386 0.220386 0.236919 0.220380 0.220392 0.236919 0.00000 1.56155049e-06 8.16966711e-02 4.23734521e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.2077 0.0011 0.2077 -44.6146 -59.8141 -70.2472 0.0001 -0.0026 -0.0052 13.6107 -1.5888 -12.0219 0.0001 -0.0026 -0.0052 0.0043 -24.9506 -0.0213 0.0021 2.8973 -0.0084 0.0022 -5.3988 0.0059 0.0030 -1489.8528 -571.3780 -86.3743 -0.0024 -0.0156 -0.0042 -0.0196 0.0082 0.0318 -401.8718 -326.6667 -144.1218 0.0103 0.0050 -0.0012 0 -515.9676293 4.241E-9 1.483E-4 10.1192416,-1.1812614,-8.9379801,0.0000615,-0.0019224,-0.0038403 C01 [X(C8H11N1O2)] 0.0000016 0.0816967 0.0004237 @ -0.000077862 -0.000154481 0.000000881 0.000076888 -0.000154197 -0.000004567 -0.000000612 -0.000003416 0.000010908 0.000001232 0.000379725 -0.000002808 0.000454536 -0.000074643 0.000001459 -0.000454818 -0.000073601 0.000000191 -0.000298640 -0.000207799 -0.000000214 0.000299826 -0.000209106 -0.000001721 -0.000001196 0.000286055 0.000000727 -0.000168519 0.000376882 -0.000002048 0.000168866 0.000377167 0.000002705 0.000054718 0.000097445 -0.000000033 -0.000054436 0.000097400 0.000000228 0.000000394 -0.000016986 0.000000490 0.000023465 -0.000026904 -0.000003070 -0.000023380 -0.000026979 -0.000003787 0.000019255 -0.000138918 -0.000014114 0.000019060 -0.000138192 0.000014528 -0.000100769 -0.000056279 0.000000037 -0.000019128 -0.000137922 -0.000014403 -0.000019401 -0.000138966 0.000014176 0.000100521 -0.000056285 0.000000435 142.09109999999998 AuxInfo=1/0/N:10,11,9,7,8,5,6,4,3,1,2/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s5;s6;s7s8;s1;s2;s7;s8;s9;s3;s3;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000095940 EM64L-G09RevD.01 23-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:10,11,9,7,8,5,6,4,3,1,2/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s5;s6;s7s8;s1;s2;s7;s8;s9;s3;s3;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12473.inp" -scrdir="/scratch/" chk=000095940-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000095940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000455 0.000148 0.001652 0.000714 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.455296e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 606.8551608844 132 308 132 41 41 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 22 22 22 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 0 142.09109999999998 AuxInfo=1/0/N:10,11,9,7,8,5,6,4,3,1,2/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s5;s6;s7s8;s1;s2;s7;s8;s9;s3;s3;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.735333 0.000000 2.698382 2.698375 0.000000 2.369498 2.369499 1.387533 0.000000 1.415519 3.681925 2.448306 1.424297 0.000000 3.681926 1.415519 2.448302 1.424299 2.439719 0.000000 2.513547 4.236051 3.741620 2.473152 1.411757 2.825432 0.000000 4.236050 2.513551 3.741619 2.473153 2.825431 1.411759 2.455201 0.000000 3.776107 3.776110 4.235997 2.848464 2.440041 2.440042 1.413895 1.413894 0.000000 1.459576 6.071300 4.157599 3.711404 2.452761 4.889750 2.904070 5.142061 4.316564 0.000000 6.071302 1.459576 4.157592 3.711407 4.889752 2.452764 5.142067 2.904079 4.316572 7.334296 0.000000 2.800567 5.329740 4.628859 3.465107 2.183440 3.919409 1.093998 3.443604 2.176258 2.602049 6.214460 0.000000 5.329738 2.800572 4.628856 3.465109 3.919408 2.183441 3.443604 1.093998 2.176258 6.214453 2.602060 4.342446 0.000000 4.679423 4.679430 5.330608 3.943075 3.431952 3.431956 2.175543 2.175547 1.094611 4.981540 4.981554 2.501631 2.501637 0.000000 2.322973 3.713286 1.014941 2.080515 2.638789 3.359621 4.043780 4.550104 4.813108 3.708810 5.172391 4.759646 5.509105 5.892454 0.000000 3.713294 2.322959 1.014941 2.080515 3.359622 2.638781 4.550103 4.043774 4.813103 5.172398 3.708795 5.509105 4.759638 5.892450 1.772283 0.000000 2.129112 6.364301 4.683331 4.084237 2.771306 5.119871 2.885153 5.193712 4.238470 1.108009 7.546061 2.391490 6.221406 4.772218 4.334890 5.679264 0.000000 2.129108 6.364597 4.683433 4.084423 2.771431 5.120128 2.885275 5.193970 4.238661 1.108010 7.546248 2.391484 6.221687 4.772380 4.335084 5.679549 1.807515 0.000000 2.049136 6.780855 4.558761 4.418079 3.337054 5.715085 3.978623 6.123096 5.384518 1.100275 8.119296 3.695723 7.209222 6.078623 3.889824 5.546894 1.805430 1.805423 0.000000 6.364709 2.129111 4.683619 4.084554 5.120244 2.771513 5.194066 2.885320 4.238734 7.546391 1.108010 6.221782 2.391456 4.772444 5.679598 4.335082 7.596890 7.809124 8.384001 0.000000 6.364197 2.129111 4.683134 4.084115 5.119765 2.771231 5.193633 2.885129 4.238419 7.545923 1.108009 6.221331 2.391544 4.772190 5.679205 4.334863 7.808515 7.596602 8.383540 1.807515 0.000000 6.780856 2.049136 4.558752 4.418081 5.715085 3.337056 6.123101 3.978631 5.384525 8.119295 1.100275 7.209227 3.695734 6.078637 5.546882 3.889807 8.383688 8.383847 8.823254 1.805420 1.805429 0.000000 C8H11NO2 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 0 142.09109999999998 AuxInfo=1/0/N:10,11,9,7,8,5,6,4,3,1,2/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s5;s6;s7s8;s1;s2;s7;s8;s9;s3;s3;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.1855864 0.7369919 0.5551301 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= 3916 NPrTT= 19965 LenC2= 3720 LenP2D= 13109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.87D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -515.799725288645 -515.849153150444 -0.049427861798 -515.950305394620 -0.101152244177 -515.957531149637 -0.007225755017 -515.966297694917 -0.008766545280 -515.967574592722 -0.001276897805 -515.967591503453 -0.000016910731 -515.967592493109 -0.000000989656 -515.967629000727 -0.000036507618 -515.967629192572 -0.000000191845 -515.967629191164 0.000000001409 -515.967629255433 -0.000000064269 -515.967629257828 -0.000000002396 -515.967629257823 0.000000000006 -515.967629257871 -0.000000000048 -515.967629257864 0.000000000006 -515.967629258 16 5.134727767638e+02 -2.418711060454e+03 7.824154935476e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780217. IVT= 72934 IEndB= 72934 NGot= 4160749568 MDV= 4122145604 LenX= 4122145604 LenY= 4122127739 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749212 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713846. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.41D-15 1.45D-09 XBig12= 2.88D+02 1.25D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.41D-15 1.45D-09 XBig12= 7.35D+01 2.25D+00. 66 vectors produced by pass 2 Test12= 5.41D-15 1.45D-09 XBig12= 2.83D-01 9.22D-02. 66 vectors produced by pass 3 Test12= 5.41D-15 1.45D-09 XBig12= 1.03D-04 1.30D-03. 41 vectors produced by pass 4 Test12= 5.41D-15 1.45D-09 XBig12= 1.33D-08 1.81D-05. 6 vectors produced by pass 5 Test12= 5.41D-15 1.45D-09 XBig12= 1.50D-12 1.87D-07. 1 vectors produced by pass 6 Test12= 5.41D-15 1.45D-09 XBig12= 4.99D-16 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 312 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.335 0.000 116.150 -0.001 -0.006 52.564 236.067 0.000 252.279 -0.007 -0.015 77.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT468.900S 2017-06-23T22:29:49.000+02:00 -18.78391 -18.78391 -13.98587 -9.94530 -9.94530 -9.94467 -9.94464 -9.93247 -9.88855 -9.88855 -9.88629 -0.95881 -0.95612 -0.82080 -0.74738 -0.67522 -0.66382 -0.62804 -0.61370 -0.53543 -0.52972 -0.47904 -0.46485 -0.44728 -0.42626 -0.40690 -0.40686 -0.40305 -0.38890 -0.38543 -0.35237 -0.34136 -0.34041 -0.31412 -0.28527 -0.28297 -0.27252 -0.25723 -0.24037 -0.17982 -0.14444 -0.00307 -0.00236 0.03344 0.05954 0.09509 0.09809 0.10485 0.12233 0.13401 0.14038 0.15264 0.16248 0.17027 0.17294 0.17361 0.17398 0.19124 0.20395 0.22701 0.23664 0.23811 0.23976 0.26554 0.29715 0.29768 0.30181 0.30351 0.31091 0.31359 0.32826 0.35621 0.37597 0.38026 0.39137 0.40930 0.41186 0.42809 0.42910 0.43231 0.44111 0.46810 0.46972 0.50734 0.52371 0.52615 0.56181 0.61754 0.62529 0.64947 0.65149 0.70191 0.72014 0.76832 0.77973 0.79412 0.81366 0.81531 0.86278 0.91295 0.92456 0.94064 0.97462 1.00794 1.04401 1.04625 1.05397 1.05774 1.07260 1.10905 1.12158 1.12201 1.15571 1.18951 1.24397 1.27867 1.36454 1.43965 1.52147 1.76516 1.82309 22.27009 22.51511 22.52491 22.57199 22.61571 22.66314 22.70913 22.79631 31.51974 41.55477 41.57956 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 O O N C C C C C C C C H H H H H H H H H H H -0.308343 -0.308344 -0.680165 0.137061 0.251649 0.251646 -0.354831 -0.354831 -0.263424 -0.531090 -0.531090 0.232303 0.232303 0.216489 0.327642 0.327643 0.220386 0.220386 0.236919 0.220380 0.220392 0.236919 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.308343 -0.308344 -0.024881 0.137061 0.251649 0.251646 -0.122528 -0.122528 -0.046934 0.146600 0.146601 0.00000 7.10158342e-06 -8.16999061e-02 -4.24091084e-04 1.40335436e+02 3.28287118e-05 1.16150068e+02 -1.26147977e-03 -6.02949970e-03 5.25639212e+01 -6.2006 -3.4213 -0.0008 -0.0006 0.0006 5.4761 59.3547 94.6938 154.0045 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.3449 94.6936 154.0042 183.9147 199.6149 236.3475 239.8641 286.4882 302.9644 328.8747 351.2811 390.2292 487.7127 493.0445 514.4240 546.7825 561.4065 576.3273 673.9838 708.2937 750.2587 827.8894 828.7365 834.0739 907.9443 1002.1769 1023.5490 1081.7874 1116.1121 1116.5742 1128.3436 1154.5602 1162.1813 1187.9662 1230.4963 1257.7023 1312.4479 1422.5558 1435.2047 1440.1325 1464.0777 1464.1707 1467.4407 1477.3711 1477.4849 1520.6795 1578.0197 1610.1114 1623.7326 2954.3598 2954.8439 3039.0158 3039.1039 3118.6745 3118.7902 3139.6459 3159.4347 3173.4504 3573.0379 3725.8374 2.9925 3.5497 5.0239 3.4109 1.4632 3.1516 1.1581 1.8913 2.9899 3.1967 4.5463 1.3379 5.7707 1.0132 6.4637 3.9001 5.5385 3.4822 6.0927 1.5544 3.2676 5.1193 1.3775 4.1808 1.2709 9.4157 2.5119 1.8794 1.2593 1.2594 1.9874 1.3913 1.3685 1.4248 7.4471 1.5844 2.5420 4.2292 1.3749 1.1650 1.0499 1.0501 2.4261 1.0706 1.0612 3.5669 1.4468 7.2045 3.7472 1.0330 1.0331 1.1036 1.1036 1.0992 1.0991 1.0854 1.0907 1.0981 1.0432 1.1055 0.0062 0.0188 0.0702 0.0680 0.0344 0.1037 0.0393 0.0915 0.1617 0.2037 0.3305 0.1200 0.8087 0.1451 1.0078 0.6870 1.0285 0.6815 1.6307 0.4594 1.0837 2.0673 0.5574 1.7136 0.6173 5.5718 1.5505 1.2959 0.9243 0.9251 1.4908 1.0927 1.0891 1.1847 6.6435 1.4766 2.5798 5.0425 1.6686 1.4236 1.3260 1.3263 3.0781 1.3767 1.3648 4.8597 2.1227 11.0045 5.8208 5.3121 5.3145 6.0055 6.0057 6.2992 6.2990 6.3038 6.4145 6.5158 7.8465 9.0421 10.2034 0.0000 4.3384 2.7862 0.0000 9.6398 1.2274 0.0000 30.1585 0.0004 0.0908 291.5451 6.4399 0.0001 0.1725 0.1486 0.0000 23.3840 5.4137 65.0755 35.6280 2.4613 0.0000 2.7704 1.3455 15.0915 44.0781 21.7832 0.3827 0.0000 353.0707 10.9349 0.4737 129.3639 8.9224 6.6280 27.5332 8.0965 5.1824 8.4625 0.0001 25.2004 92.1160 16.7104 33.0432 121.7370 60.5832 84.8183 183.7937 132.5832 16.5142 0.0019 106.9402 25.7875 28.9772 2.8108 20.3835 14.5690 83.5659 47.6478 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.11 0.00 0.00 0.09 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.26 0.00 0.00 -0.26 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 0.09 0.18 0.05 -0.32 -0.18 -0.05 -0.32 0.00 0.00 -0.35 -0.18 0.05 -0.32 0.18 -0.05 -0.32 0.00 0.00 -0.35 0.00 0.00 0.21 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 0.19 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.08 0.22 0.13 -0.30 -0.22 -0.13 -0.30 0.00 0.00 -0.23 0.22 -0.13 0.30 -0.22 0.13 0.30 0.00 0.00 0.23 0.00 0.00 0.27 0.00 0.00 0.27 0.00 0.00 -0.35 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.20 0.00 0.00 -0.27 0.00 0.00 -0.27 0.08 0.26 -0.22 -0.08 -0.26 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