Gaussian 09 GINC-KIMIK2131 CBGUSER 000035657 EM64L-G09RevD.01 5-May-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 225.67799999999988 0 1 AuxInfo=1/0/N:11,12,7,8,13,9,10,1,6,5,4,2,3/E:(1,2)(3,4)(6,7)(9,10)(12,13)/CRV:5.3,6.3,7.3,9.2,10.2,11.2/rA:23ClSSN2N2N2CCC3C3CCC3HHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8555.inp" -scrdir="/scratch/" chk=000035657.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 32 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 7 9 8 10 9 10 10 13 9 13 11 14 15 12 16 17 18 19 20 21 22 23 1.7078 1.8154 1.7806 1.8154 1.7806 1.3429 1.3427 1.3427 1.3427 1.3427 1.3428 1.5168 1.0949 1.095 1.5169 1.095 1.0949 1.0953 1.0953 1.0952 1.0953 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|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 7 8 9 10 9 2 2 2 11 11 14 3 3 3 12 12 16 2 2 4 3 3 4 7 7 7 18 18 19 8 8 8 21 21 22 1 1 5 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 10 10 13 13 11 14 15 14 15 15 12 16 17 16 17 17 4 6 6 4 5 5 18 19 20 19 20 20 21 22 23 22 23 23 5 6 6 101.7829 101.787 113.3689 113.3684 113.3702 110.5644 109.5952 109.5922 109.258 109.2506 108.5472 110.5661 109.5897 109.5928 109.2556 109.252 108.5513 116.6935 116.6831 126.6233 116.6828 116.6831 126.6339 111.5427 111.5371 109.9077 108.5589 107.5612 107.5701 111.5354 111.5369 109.9054 108.5532 107.5797 107.5678 116.6815 116.6831 126.6352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 10 10 10 8 8 10 10 9 9 13 13 10 10 13 13 9 9 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 9 9 8 8 8 10 10 9 9 10 10 10 10 13 13 9 9 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 14 15 4 6 12 16 17 4 5 2 6 3 5 3 4 1 6 2 4 1 5 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 179.9991 -59.5047 59.5141 -0.0061 179.9195 179.9994 -59.5099 59.5111 0.004 -179.8435 179.9217 0.0045 -179.8403 -0.01 179.845 0.0148 -179.8258 -0.0151 -179.922 -0.0048 179.8213 0.0106 -60.7907 60.7878 -179.9977 178.5121 -59.9094 59.3051 59.8981 -178.5234 -59.3089 -60.7777 60.7883 179.9983 178.5323 -59.9018 59.3083 59.9138 -178.5202 -59.3102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 138 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 29220 LenC2= 5366 LenP2D= 16790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.46D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00231 0.00542 0.00543 0.00627 0.00650 0.01929 0.01978 0.02448 0.02449 0.02450 0.04362 0.05201 0.05210 0.05463 0.05485 0.05513 0.05801 0.05801 0.06743 0.10071 0.11199 0.13518 0.13519 0.14714 0.15500 0.16000 0.16000 0.16000 0.16002 0.16321 0.21304 0.21968 0.23510 0.24941 0.25000 0.25000 0.25000 0.25000 0.25238 0.25578 0.27282 0.27707 0.30040 0.30669 0.32244 0.34140 0.34204 0.34209 0.34210 0.34223 0.34241 0.34250 0.34255 0.34302 0.35115 0.36287 0.50739 0.51851 0.54340 0.56579 0.56595 0.58807 RFO step: Lambda=-9.45634564D-07. 1 2 3 0.00218990 0.00000182 0.00000000 0.00000170 0.00000141 0.00000141 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.41598 3.59809 3.39649 3.59809 3.39648 2.58334 2.58334 2.59704 2.55056 2.59704 2.55056 2.89908 2.08036 2.08037 2.89907 2.08037 2.08036 2.08643 2.08643 2.08832 2.08643 2.08643 2.08832 1.76605 1.76605 2.00642 1.98600 1.98600 1.88818 1.87055 1.87051 1.96488 1.96486 1.90008 1.88818 1.87051 1.87055 1.96487 1.96488 1.90008 2.09716 2.00530 2.18073 2.09716 2.00530 2.18073 1.94901 1.94899 1.90856 1.89101 1.88193 1.88194 1.94900 1.94901 1.90856 1.89101 1.88193 1.88194 2.02834 2.02834 2.22650 3.14123 -1.01899 1.01831 -0.00101 3.13998 -3.14122 -1.01829 1.01901 0.00093 -3.14019 3.14157 0.00064 3.14151 -0.00061 3.14082 -0.00027 3.13991 0.00132 -3.14074 0.00022 -3.13989 -0.00129 -1.06016 1.06022 -3.14157 -3.12389 -1.00351 1.07789 1.00351 3.12389 -1.07790 -1.06022 1.06017 3.14157 -3.12389 -1.00351 1.07790 1.00351 3.12389 -1.07789 -0.00024 -0.00008 0.00009 -0.00008 0.00009 -0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00015 0.00005 0.00005 0.00015 0.00005 0.00005 0.00006 0.00006 0.00013 0.00006 0.00006 0.00013 0.00019 0.00019 0.00004 0.00003 0.00003 0.00006 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00006 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00011 -0.00009 -0.00003 0.00011 -0.00009 -0.00003 0.00002 0.00003 0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00003 -0.00005 0.00000 0.00002 -0.00001 0.00001 0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00004 0.00001 0.00004 0.00005 0.00002 0.00012 -0.00009 -0.00006 -0.00002 -0.00012 0.00009 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00003 -0.00074 -0.00092 0.00048 -0.00092 0.00048 0.00034 0.00034 -0.00017 0.00027 -0.00017 0.00028 0.00054 0.00015 0.00015 0.00054 0.00015 0.00015 0.00010 0.00010 0.00009 0.00010 0.00010 0.00009 0.00009 0.00009 -0.00046 0.00011 0.00011 0.00001 0.00054 0.00057 -0.00026 -0.00025 -0.00052 0.00002 0.00056 0.00054 -0.00025 -0.00026 -0.00052 -0.00010 -0.00018 0.00028 -0.00010 -0.00018 0.00028 -0.00012 -0.00011 -0.00013 -0.00003 0.00021 0.00021 -0.00011 -0.00012 -0.00013 -0.00003 0.00021 0.00021 0.00015 0.00014 -0.00030 0.00028 0.00029 0.00025 0.00073 0.00084 -0.00027 -0.00024 -0.00028 -0.00082 -0.00071 -0.00018 -0.00030 0.00036 0.00024 0.00035 0.00047 0.00160 -0.00128 -0.00046 -0.00035 -0.00166 0.00123 0.00008 -0.00013 -0.00002 -0.00044 -0.00065 -0.00055 0.00064 0.00043 0.00054 0.00013 -0.00008 0.00002 -0.00043 -0.00064 -0.00054 0.00065 0.00044 0.00055 -0.00054 -0.00007 -0.00019 -0.00007 -0.00018 -0.00039 -0.00038 -0.00006 -0.00014 -0.00006 -0.00015 -0.00003 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00005 0.00006 0.00022 0.00005 0.00005 0.00022 0.00051 0.00051 0.00043 0.00008 0.00008 0.00044 -0.00008 -0.00005 -0.00008 -0.00008 -0.00014 0.00044 -0.00005 -0.00008 -0.00008 -0.00008 -0.00014 0.00036 -0.00009 -0.00026 0.00035 -0.00009 -0.00026 0.00023 0.00025 0.00026 -0.00023 -0.00028 -0.00028 0.00024 0.00024 0.00026 -0.00023 -0.00027 -0.00028 0.00003 0.00003 -0.00006 -0.00013 -0.00002 -0.00025 0.00060 0.00201 0.00020 0.00032 0.00009 -0.00026 -0.00195 0.00066 -0.00090 -0.00088 0.00099 0.00114 -0.00065 -0.00001 0.00016 -0.00101 0.00048 0.00009 -0.00008 -0.00004 0.00000 -0.00002 -0.00018 -0.00013 -0.00015 0.00013 0.00018 0.00016 -0.00001 0.00003 0.00001 -0.00018 -0.00014 -0.00016 0.00013 0.00017 0.00015 -0.00129 -0.00099 0.00030 -0.00099 0.00030 -0.00005 -0.00005 -0.00023 0.00013 -0.00023 0.00013 0.00051 0.00016 0.00015 0.00051 0.00015 0.00016 0.00015 0.00015 0.00031 0.00015 0.00015 0.00031 0.00060 0.00060 -0.00003 0.00018 0.00018 0.00045 0.00046 0.00052 -0.00034 -0.00033 -0.00066 0.00045 0.00051 0.00046 -0.00033 -0.00034 -0.00066 0.00026 -0.00027 0.00001 0.00026 -0.00027 0.00001 0.00011 0.00013 0.00014 -0.00026 -0.00007 -0.00007 0.00013 0.00011 0.00014 -0.00026 -0.00007 -0.00007 0.00018 0.00018 -0.00036 0.00016 0.00027 -0.00001 0.00134 0.00286 -0.00007 0.00008 -0.00019 -0.00108 -0.00266 0.00048 -0.00120 -0.00052 0.00123 0.00149 -0.00018 0.00159 -0.00112 -0.00147 0.00013 -0.00157 0.00114 0.00003 -0.00013 -0.00004 -0.00062 -0.00078 -0.00070 0.00077 0.00061 0.00069 0.00012 -0.00005 0.00003 -0.00061 -0.00077 -0.00070 0.00078 0.00062 0.00070 3.41469 3.59710 3.39678 3.59710 3.39678 2.58330 2.58329 2.59681 2.55068 2.59681 2.55069 2.89958 2.08052 2.08051 2.89958 2.08051 2.08052 2.08658 2.08658 2.08863 2.08658 2.08658 2.08863 1.76665 1.76665 2.00638 1.98618 1.98619 1.88863 1.87101 1.87103 1.96454 1.96454 1.89942 1.88863 1.87103 1.87101 1.96454 1.96454 1.89942 2.09742 2.00503 2.18074 2.09742 2.00503 2.18074 1.94912 1.94913 1.90870 1.89074 1.88187 1.88187 1.94913 1.94912 1.90870 1.89074 1.88187 1.88187 2.02852 2.02852 2.22614 3.14139 -1.01872 1.01830 0.00033 -3.14035 -3.14129 -1.01821 1.01881 -0.00015 3.14034 -3.14114 -0.00057 3.14099 0.00062 -3.14087 -0.00045 3.14150 0.00020 3.14097 0.00034 -3.14146 -0.00015 -1.06013 1.06009 3.14158 -3.12451 -1.00429 1.07719 1.00428 3.12450 -1.07720 -1.06010 1.06012 -3.14158 -3.12450 -1.00428 1.07720 1.00429 3.12451 -1.07719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000064 0.006109 0.002189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.349298e-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 R23 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 7 9 8 10 9 10 10 13 9 13 11 14 15 12 16 17 18 19 20 21 22 23 1.8077 1.904 1.7973 1.904 1.7973 1.367 1.367 1.3743 1.3497 1.3743 1.3497 1.5341 1.1009 1.1009 1.5341 1.1009 1.1009 1.1041 1.1041 1.1051 1.1041 1.1041 1.1051 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 8 9 10 9 2 2 2 11 11 14 3 3 3 12 12 16 2 2 4 3 3 4 7 7 7 18 18 19 8 8 8 21 21 22 1 1 5 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 10 10 13 13 11 14 15 14 15 15 12 16 17 16 17 17 4 6 6 4 5 5 18 19 20 19 20 20 21 22 23 22 23 23 5 6 6 101.1872 101.1872 114.9592 113.7895 113.7896 108.1848 107.1748 107.1726 112.5792 112.5784 108.8667 108.1849 107.1726 107.1746 112.5786 112.5791 108.8666 120.1583 114.8953 124.9464 120.1585 114.8951 124.9464 111.6699 111.6692 109.3527 108.3468 107.8269 107.827 111.6694 111.6698 109.3526 108.3467 107.8268 107.827 116.2154 116.2155 127.5689 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 10 10 10 8 8 10 10 9 9 13 13 10 10 13 13 9 9 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 7 7 9 9 8 8 8 10 10 9 9 10 10 10 10 13 13 9 9 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 11 14 15 4 6 12 16 17 4 5 2 6 3 5 3 4 1 6 2 4 1 5 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 179.9794 -58.3837 58.3448 -0.0578 -180.0922 -179.9786 -58.3436 58.3847 0.0532 180.0805 -180.0015 0.0365 179.9953 -0.0349 -180.0441 -0.0153 179.9037 0.0754 180.0486 0.0124 -179.9023 -0.0741 -60.7428 60.7461 180.0015 -178.9856 -57.4967 61.7587 57.4968 178.9857 -61.7589 -60.7459 60.7431 -180.0012 -178.9857 -57.4968 61.7589 57.4967 178.9857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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0.80734 0.01252 0.29576 0.21993 0.51184 0.21428 0.51178 0.21432 0.51180 0.21429 0.51185 0.21429 0.51235 0.25433 0.51232 0.25440 0.51193 0.25912 0.51235 0.25436 0.51235 0.25434 0.51193 0.25913 -5.6805 -0.0008 0.0016 5.6805 -94.2465 -103.6151 -97.8763 0.0016 -0.0112 0.0107 4.3328 -5.0358 0.7030 0.0016 -0.0112 0.0107 -66.5996 -0.0032 -0.1379 -49.5589 -0.0015 -0.0279 -8.8393 0.0002 -0.0278 -0.0003 -2978.4765 -2700.5568 -132.2690 0.0143 -0.2524 0.0044 0.1132 -0.4218 0.0543 -924.4288 -529.0250 -467.9792 0.0519 -0.1592 0.0016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.67799999999988 AuxInfo=1/0/N:11,12,7,8,13,9,10,1,6,5,4,2,3/E:(1,2)(3,4)(6,7)(9,10)(12,13)/CRV:5.3,6.3,7.3,9.2,10.2,11.2/rA:23ClSSN2N2N2CCC3C3CCC3HHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.360721 0.000000 5.360718 5.499071 0.000000 4.511868 2.751009 2.751008 0.000000 2.691624 4.529460 2.683045 2.431008 0.000000 2.691626 2.683046 4.529456 2.431007 2.421729 0.000000 6.803461 1.904025 5.295844 2.934808 5.290639 4.151658 0.000000 6.803460 5.295846 1.904025 2.934808 4.151659 5.290638 4.440871 0.000000 3.948925 1.797343 3.988471 1.367045 2.733442 1.374293 2.860711 4.292037 0.000000 3.948927 3.988472 1.797340 1.367043 1.374297 2.733441 4.292035 2.860709 2.305384 0.000000 8.086540 2.793215 6.793964 4.462418 6.782769 5.395779 1.534126 5.773087 4.223035 5.823574 0.000000 8.086538 6.793964 2.793216 4.462417 5.395779 6.782766 5.773085 1.534124 5.823575 4.223032 6.974978 0.000000 1.807657 3.920164 3.920161 2.704213 1.349696 1.349697 5.128831 5.128831 2.281842 2.281843 6.502533 6.502532 0.000000 6.840045 2.464782 4.866390 2.772060 5.121275 4.298112 1.100879 3.928236 2.985943 4.036949 2.205087 5.214907 5.121408 0.000000 6.840418 2.464754 4.864746 2.770679 5.121031 4.298616 1.100883 3.926460 2.985550 4.035866 2.205079 5.212826 5.122020 1.791000 0.000000 6.840324 4.864768 2.464753 2.770692 4.298556 5.120972 3.926626 1.100882 4.035840 2.985537 5.213002 2.205080 5.121948 3.667561 3.198877 0.000000 6.840135 4.866368 2.464779 2.772042 4.298171 5.121327 3.928067 1.100880 4.036976 2.985947 5.214733 2.205085 5.121476 3.201723 3.667177 1.790999 0.000000 8.261053 2.990360 7.355459 4.941935 7.158294 5.599365 2.196239 6.425969 4.543932 6.291275 1.104090 7.648496 6.767769 3.124522 2.560478 5.729459 6.004576 0.000000 8.260745 2.990380 7.356544 4.942707 7.158468 5.598978 2.196230 6.427050 4.544188 6.291968 1.104090 7.649910 6.767306 2.560478 3.124512 6.003642 5.732264 1.790375 0.000000 8.955499 3.788703 7.040698 5.008816 7.415583 6.283439 2.167576 5.756616 5.023567 6.324583 1.105092 6.774244 7.296030 2.552220 2.552211 5.196275 5.197796 1.785302 1.785304 0.000000 8.260822 7.356532 2.990383 4.942700 5.599026 7.158508 6.426949 2.196232 6.291989 4.544194 7.649793 1.104090 6.767359 5.732293 6.003384 3.124515 2.560479 8.406592 8.215255 7.469822 0.000000 8.260977 7.355474 2.990362 4.941943 5.599321 7.158252 6.426069 2.196236 6.291259 4.543924 7.648614 1.104090 6.767715 6.004835 5.729431 2.560478 3.124520 8.212410 8.406793 7.468765 1.790374 0.000000 8.955497 7.040696 3.788703 5.008813 6.283439 7.415579 5.756612 2.167574 6.324583 5.023563 6.774242 1.105093 7.296028 5.198028 5.196036 2.552213 2.552217 7.468600 7.469982 6.404199 1.785302 1.785304 0.000000 0.4714167 0.4108818 0.2207760 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= 165 166 166 166 166 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 29220 LenC2= 5332 LenP2D= 16475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.85D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 164 164 164 165 166 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1692.01877667290 -1692.01623486300 0.002541809890 -1692.29901268630 -0.282777823294 -1692.29941317323 -0.000400486931 -1692.32739004305 -0.027976869819 -1692.32862253276 -0.001232489711 -1692.32874713500 -0.000124602235 -1692.32877761358 -0.000030478584 -1692.32877901814 -0.000001404560 -1692.32887118728 -0.000092169139 -1692.32887147417 -0.000000286894 -1692.32887138115 0.000000093020 -1692.32887150255 -0.000000121401 -1692.32887150597 -0.000000003420 -1692.32887150644 -0.000000000467 -1692.32887150647 -0.000000000035 -1692.32887150646 0.000000000011 -1692.32887151 17 1.687925649090e+03 -6.167242179496e+03 1.703362901694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699385. IVT= 111860 IEndB= 111860 NGot= 4160749568 MDV= 4044729784 LenX= 4044729784 LenY= 4044699067 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23487876e+00 -3.05349409e-04 6.42209194e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 16 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.044335191 -0.000009831 0.000048855 0.022379085 -0.022607418 -0.000006409 0.022359653 0.022646040 -0.000083630 -0.008237610 -0.000151271 -0.000078328 0.013260239 0.009267175 -0.000117956 0.013286971 -0.009208859 -0.000054836 -0.023588114 0.012309373 -0.000111032 -0.023577353 -0.012257796 -0.000063306 -0.020135718 -0.021075598 0.000024742 -0.020135679 0.021207298 0.000157908 -0.000351526 -0.008507572 0.000052772 -0.000302418 0.008465893 -0.000000457 -0.018239067 -0.000067214 0.000124255 0.002053153 0.005263453 0.002466518 0.002066839 0.005215769 -0.002408794 0.002050542 -0.005226275 -0.002424979 0.002058050 -0.005277312 0.002474906 0.000411391 -0.004638426 -0.004308661 0.000391579 -0.004601646 0.004282901 -0.005436533 0.002852134 0.000006873 0.000391771 0.004615150 0.004313808 0.000393602 0.004630082 -0.004312336 -0.005434049 -0.002843150 0.000017188 0.044335191 0.011140439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1692.34365041438 -1692.34369411438 -0.000043699991 -1692.34369330553 0.000000808845 -1692.34369477500 -0.000001469471 -1692.34369492596 -0.000000150957 -1692.34369494079 -0.000000014833 -1692.34369494229 -0.000000001496 -1692.34369494252 -0.000000000237 -1692.34369494253 -0.000000000001 -1692.34369494 9 1.686967560332e+03 -6.115668657771e+03 1.678265867457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699385. IVT= 111860 IEndB= 111860 NGot= 4160749568 MDV= 4044729784 LenX= 4044729784 LenY= 4044699067 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714717 -88.119076 -88.119075 -14.039553 -14.037607 -14.037604 -10.044162 -10.029059 -10.029057 -9.947586 -9.947581 -9.912158 -9.912156 -9.193703 -7.720411 -7.720391 -7.019755 -7.006305 -7.004507 -5.743455 -5.743452 -5.737773 -5.737772 -5.730631 -5.730629 -0.980026 -0.870840 -0.866327 -0.777026 -0.760288 -0.753321 -0.694638 -0.685243 -0.613047 -0.603393 -0.559324 -0.558429 -0.534031 -0.465979 -0.442965 -0.428124 -0.426601 -0.425068 -0.410314 -0.374069 -0.363148 -0.356034 -0.351728 -0.351439 -0.345427 -0.332059 -0.328142 -0.327262 -0.310654 -0.300514 -0.278508 -0.270834 -0.244454 -0.238467 -0.232655 -0.228012 -0.096881 -0.095990 -0.032338 -0.026419 -0.010709 0.024010 0.028217 0.034069 0.080220 0.093753 0.096493 0.108270 0.134942 0.144968 0.155657 0.156421 0.165109 0.167321 0.173482 0.175807 0.178072 0.180527 0.185888 0.219904 0.225744 0.235322 0.252708 0.254942 0.256609 0.270991 0.271275 0.274702 0.277695 0.287522 0.320128 0.339282 0.349144 0.356209 0.362255 0.367498 0.371687 0.384466 0.419025 0.422249 0.456851 0.486501 0.491536 0.516678 0.537021 0.540854 0.549957 0.556411 0.573401 0.598506 0.602552 0.613695 0.628327 0.679268 0.695072 0.695979 0.706563 0.713509 0.719566 0.745268 0.789195 0.802189 0.837176 0.846827 0.887074 0.898361 0.929262 0.937089 0.980548 1.026398 1.028724 1.054044 1.057000 1.060281 1.079583 1.086387 1.128744 1.140022 1.143561 1.255782 1.257217 1.311499 1.393793 1.433525 5.096514 5.104016 5.111831 5.119829 5.218714 5.241733 5.865479 5.887138 5.895309 7.375746 7.474505 8.826689 22.389596 22.403838 22.411788 22.495955 22.512179 22.604205 22.618525 31.447030 31.494493 31.509710 191.628424 191.741865 217.728476 137.016767 121.095807 121.095989 22.044767 22.044673 22.045216 15.956795 15.955858 15.956059 15.957466 15.958038 15.957027 15.957232 21.398107 18.392325 18.392278 20.478452 20.496913 20.498919 17.452116 17.452225 17.461402 17.461443 17.471597 17.471637 1.812629 2.124627 2.091028 2.830664 1.844795 1.805795 1.662472 1.801585 2.023280 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0.35029 -0.01238 -0.25304 0.03345 -0.26609 0.04808 -0.36759 -0.52281 -0.48260 -0.00246 -0.07588 0.00361 0.47032 0.19562 0.00071 0.00017 0.32432 0.07988 -0.00167 0.43569 -0.00115 0.06224 0.11641 0.50117 0.10862 -0.26007 -0.36254 -0.25039 0.56113 -1.01946 -0.78105 -0.09845 -0.47975 0.10866 -0.00116 0.50606 -0.00129 -0.00487 1.50920 -1.57757 -0.49054 -0.74208 -0.55801 -0.03864 -0.20207 0.07505 0.01389 -0.13137 -0.02774 0.00000 0.00000 -0.05655 -0.04367 0.18054 -0.20521 -0.00002 -0.01028 0.01208 -0.05747 -0.00668 -0.01305 -0.00623 -0.01206 -0.01188 -0.06571 0.06969 -0.08751 -0.07754 0.00054 -0.00177 -0.00944 -0.01154 -0.00200 -0.00276 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74386 1.22397 0.97515 1.00945 1.10092 0.90437 1.78130 1.80434 1.80135 0.22880 0.22679 0.22769 0.65137 0.94818 0.90220 0.54177 0.95555 0.94995 0.74109 1.22727 0.97877 1.00665 1.09441 0.84592 1.79077 1.79463 1.80906 0.21158 0.21120 0.20924 0.60812 0.65421 0.83444 0.31922 0.47837 0.87935 0.74109 1.22727 0.97877 1.00665 1.09441 0.84592 1.79077 1.79463 1.80906 0.21158 0.21120 0.20924 0.60812 0.65421 0.83444 0.31923 0.47836 0.87935 1.15969 0.83034 0.88099 0.72759 1.14773 0.90628 0.89411 0.27951 -0.20055 0.31061 1.15975 0.83031 0.88976 0.72427 0.96005 1.08707 0.88689 -0.05888 0.14042 0.28420 1.15975 0.83031 0.88976 0.72427 0.96005 1.08707 0.88689 -0.05890 0.14043 0.28420 1.17437 0.81422 0.72575 0.75162 0.75148 0.91202 0.96454 0.09900 0.10206 0.28237 1.17437 0.81422 0.72575 0.75162 0.75148 0.91202 0.96454 0.09900 0.10206 0.28237 1.17446 0.81416 0.78071 0.50694 0.87710 0.89326 0.76939 0.14090 0.10333 0.23921 1.17446 0.81416 0.78071 0.50694 0.87710 0.89326 0.76939 0.14091 0.10333 0.23921 1.17422 0.81438 0.72184 0.69512 0.89936 0.87915 0.93638 0.18385 0.14543 0.21088 1.17422 0.81438 0.72184 0.69511 0.89936 0.87915 0.93638 0.18386 0.14542 0.21088 1.17442 0.81427 0.77361 0.50019 0.83750 0.89582 0.79239 0.01448 0.28124 0.21837 0.50915 0.21710 0.50914 0.21708 0.50914 0.21708 0.50915 0.21710 0.50825 0.25774 0.50825 0.25774 0.50753 0.26458 0.50825 0.25774 0.50825 0.25774 0.50753 0.26458 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 Cl S S N N N C C C C C C C H H H H H H H H H H 0.022984 0.305710 0.305712 0.063707 0.096155 0.096157 -0.577429 -0.577429 -0.299479 -0.299479 -0.660609 -0.660609 -0.302284 0.273754 0.273785 0.273786 0.273755 0.234008 0.234002 0.227896 0.234002 0.234008 0.227896 0.00000 -2.63628898e+00 3.55433953e-05 1.59677014e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7008 0.0001 0.0041 6.7008 -96.4129 -100.2346 -98.4864 -0.0001 -0.0099 -0.0014 1.9651 -1.8566 -0.1084 -0.0001 -0.0099 -0.0014 -85.1440 0.0029 -0.0266 -59.2474 -0.0002 -0.0051 -10.9483 0.0003 0.0092 -0.0070 -3086.6889 -2883.4705 -133.6441 0.0022 0.2422 -0.0008 -0.2259 0.3704 -0.2255 -956.5960 -544.4366 -508.6576 -0.0702 0.0689 0.0003 0 -1692.3436949 8.598E-9 9.596E-5 1.4609892,-1.3803636,-0.0806256,-0.0000499,-0.0073245,-0.0010625 C01 [X(C7H10Cl1N3S2)] -2.636289 0.0000355 0.0015968 @ -0.000243799 -0.000000116 0.000079334 -0.000093848 0.000013530 -0.000003156 -0.000094235 -0.000012642 -0.000001206 0.000134977 -0.000000683 -0.000055116 -0.000073826 0.000023919 0.000081554 -0.000071723 -0.000023799 0.000075828 0.000275379 -0.000117535 -0.000031559 0.000276049 0.000116762 -0.000027694 -0.000010408 0.000068411 0.000098563 -0.000007633 -0.000068328 0.000084171 -0.000006791 0.000006276 0.000004199 -0.000007578 -0.000005893 0.000003474 0.000347049 -0.000000105 -0.000324171 -0.000040194 0.000060815 0.000015370 -0.000046314 0.000059069 -0.000007661 -0.000046034 -0.000059132 -0.000008412 -0.000040740 -0.000060669 0.000014859 0.000002952 -0.000053621 -0.000033973 0.000001074 -0.000057052 0.000033862 -0.000129352 0.000008461 0.000001000 0.000001347 0.000056846 0.000034043 0.000002783 0.000053796 -0.000034017 -0.000129135 -0.000008310 0.000000708 225.67799999999988 AuxInfo=1/0/N:11,12,7,8,13,9,10,1,6,5,4,2,3/E:(1,2)(3,4)(6,7)(9,10)(12,13)/CRV:5.3,6.3,7.3,9.2,10.2,11.2/rA:23ClSSN2N2N2CCC3C3CCC3HHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000035657 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H10ClN3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.67799999999988 0 1 AuxInfo=1/0/N:11,12,7,8,13,9,10,1,6,5,4,2,3/E:(1,2)(3,4)(6,7)(9,10)(12,13)/CRV:5.3,6.3,7.3,9.2,10.2,11.2/rA:23ClSSN2N2N2CCC3C3CCC3HHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9303.inp" -scrdir="/scratch/" chk=000035657-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 000035657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 32 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000347 0.000096 0.007261 0.002681 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.400825e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1058.0915137838 174 388 174 61 61 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 23 23 23 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 0 225.67799999999988 AuxInfo=1/0/N:11,12,7,8,13,9,10,1,6,5,4,2,3/E:(1,2)(3,4)(6,7)(9,10)(12,13)/CRV:5.3,6.3,7.3,9.2,10.2,11.2/rA:23ClSSN2N2N2CCC3C3CCC3HHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.360720 0.000000 5.360717 5.499071 0.000000 4.511868 2.751009 2.751008 0.000000 2.691624 4.529460 2.683045 2.431008 0.000000 2.691626 2.683045 4.529456 2.431006 2.421729 0.000000 6.803461 1.904026 5.295845 2.934808 5.290639 4.151658 0.000000 6.803460 5.295847 1.904025 2.934808 4.151659 5.290637 4.440871 0.000000 3.948925 1.797343 3.988472 1.367045 2.733442 1.374293 2.860711 4.292037 0.000000 3.948927 3.988472 1.797340 1.367043 1.374297 2.733441 4.292035 2.860709 2.305384 0.000000 8.086540 2.793216 6.793964 4.462419 6.782770 5.395779 1.534126 5.773087 4.223036 5.823574 0.000000 8.086537 6.793964 2.793215 4.462417 5.395779 6.782766 5.773085 1.534124 5.823575 4.223032 6.974978 0.000000 1.807656 3.920164 3.920162 2.704213 1.349696 1.349697 5.128832 5.128831 2.281842 2.281843 6.502534 6.502532 0.000000 6.840044 2.464782 4.866390 2.772059 5.121274 4.298111 1.100878 3.928235 2.985943 4.036949 2.205087 5.214907 5.121408 0.000000 6.840418 2.464755 4.864746 2.770679 5.121031 4.298616 1.100883 3.926460 2.985550 4.035866 2.205080 5.212826 5.122021 1.791000 0.000000 6.840324 4.864769 2.464753 2.770693 4.298556 5.120972 3.926627 1.100882 4.035841 2.985537 5.213002 2.205080 5.121949 3.667561 3.198877 0.000000 6.840134 4.866368 2.464779 2.772043 4.298171 5.121327 3.928067 1.100879 4.036977 2.985947 5.214734 2.205085 5.121476 3.201723 3.667177 1.790999 0.000000 8.261053 2.990360 7.355459 4.941935 7.158294 5.599365 2.196239 6.425969 4.543932 6.291275 1.104090 7.648496 6.767769 3.124522 2.560478 5.729459 6.004577 0.000000 8.260745 2.990380 7.356544 4.942707 7.158468 5.598978 2.196230 6.427050 4.544188 6.291968 1.104090 7.649911 6.767306 2.560478 3.124512 6.003643 5.732265 1.790375 0.000000 8.955499 3.788703 7.040698 5.008815 7.415583 6.283439 2.167576 5.756616 5.023567 6.324583 1.105091 6.774245 7.296030 2.552221 2.552211 5.196275 5.197796 1.785302 1.785303 0.000000 8.260822 7.356532 2.990384 4.942701 5.599027 7.158508 6.426949 2.196233 6.291989 4.544195 7.649794 1.104091 6.767360 5.732293 6.003384 3.124515 2.560479 8.406593 8.215255 7.469822 0.000000 8.260976 7.355474 2.990362 4.941943 5.599320 7.158252 6.426068 2.196236 6.291259 4.543924 7.648614 1.104089 6.767715 6.004835 5.729430 2.560477 3.124519 8.212410 8.406793 7.468765 1.790375 0.000000 8.955497 7.040696 3.788703 5.008813 6.283439 7.415579 5.756612 2.167574 6.324583 5.023563 6.774242 1.105093 7.296028 5.198028 5.196035 2.552212 2.552216 7.468600 7.469982 6.404199 1.785303 1.785303 0.000000 C7H10ClN3S2 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 0 225.67799999999988 AuxInfo=1/0/N:11,12,7,8,13,9,10,1,6,5,4,2,3/E:(1,2)(3,4)(6,7)(9,10)(12,13)/CRV:5.3,6.3,7.3,9.2,10.2,11.2/rA:23ClSSN2N2N2CCC3C3CCC3HHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.4714167 0.4108818 0.2207760 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 29220 LenC2= 5332 LenP2D= 16475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.85D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 164 164 164 165 166 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1692.04402919736 -1692.01283325797 0.031195939387 -1692.30936149032 -0.296528232350 -1692.30926765457 0.000093835755 -1692.34204694031 -0.032779285742 -1692.34338810287 -0.001341162558 -1692.34353174922 -0.000143646351 -1692.34357413041 -0.000042381194 -1692.34357631023 -0.000002179816 -1692.34369460231 -0.000118292086 -1692.34369487678 -0.000000274465 -1692.34369469561 0.000000181170 -1692.34369493507 -0.000000239463 -1692.34369493951 -0.000000004442 -1692.34369494055 -0.000000001040 -1692.34369494055 0.000000000001 -1692.34369494058 -0.000000000023 -1692.34369494 17 1.686967560487e+03 -6.115668621147e+03 1.678265851937e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699669. IVT= 112144 IEndB= 112144 NGot= 4160749568 MDV= 4044729500 LenX= 4044729500 LenY= 4044698783 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749160 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594561. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.57D-15 1.39D-09 XBig12= 4.26D+02 1.30D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.57D-15 1.39D-09 XBig12= 1.76D+02 3.19D+00. 69 vectors produced by pass 2 Test12= 9.57D-15 1.39D-09 XBig12= 1.33D+00 2.38D-01. 69 vectors produced by pass 3 Test12= 9.57D-15 1.39D-09 XBig12= 2.09D-03 8.40D-03. 55 vectors produced by pass 4 Test12= 9.57D-15 1.39D-09 XBig12= 7.41D-07 1.08D-04. 11 vectors produced by pass 5 Test12= 9.57D-15 1.39D-09 XBig12= 1.12D-10 1.25D-06. 2 vectors produced by pass 6 Test12= 9.57D-15 1.39D-09 XBig12= 2.55D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 344 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.820 0.000 181.756 -0.014 0.002 70.545 373.402 0.000 357.490 -0.012 0.009 111.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT649.400S Fri May 5 12:12:14 2017 -100.71472 -88.11908 -88.11907 -14.03955 -14.03761 -14.03760 -10.04416 -10.02906 -10.02906 -9.94759 -9.94758 -9.91216 -9.91216 -9.19370 -7.72041 -7.72039 -7.01975 -7.00631 -7.00451 -5.74346 -5.74345 -5.73777 -5.73777 -5.73063 -5.73063 -0.98003 -0.87084 -0.86633 -0.77703 -0.76029 -0.75332 -0.69464 -0.68524 -0.61305 -0.60339 -0.55932 -0.55843 -0.53403 -0.46598 -0.44297 -0.42812 -0.42660 -0.42507 -0.41031 -0.37407 -0.36315 -0.35603 -0.35173 -0.35144 -0.34543 -0.33206 -0.32814 -0.32726 -0.31065 -0.30051 -0.27851 -0.27083 -0.24445 -0.23847 -0.23266 -0.22801 -0.09688 -0.09599 -0.03234 -0.02642 -0.01071 0.02401 0.02822 0.03407 0.08022 0.09375 0.09649 0.10827 0.13494 0.14497 0.15566 0.15642 0.16511 0.16732 0.17348 0.17581 0.17807 0.18053 0.18589 0.21990 0.22574 0.23532 0.25271 0.25494 0.25661 0.27099 0.27127 0.27470 0.27769 0.28752 0.32013 0.33928 0.34914 0.35621 0.36225 0.36750 0.37169 0.38447 0.41903 0.42225 0.45685 0.48650 0.49154 0.51668 0.53702 0.54085 0.54996 0.55641 0.57340 0.59851 0.60255 0.61370 0.62833 0.67927 0.69507 0.69598 0.70656 0.71351 0.71957 0.74527 0.78919 0.80219 0.83718 0.84683 0.88707 0.89836 0.92926 0.93709 0.98055 1.02640 1.02872 1.05404 1.05700 1.06028 1.07958 1.08639 1.12874 1.14002 1.14356 1.25578 1.25722 1.31150 1.39379 1.43352 5.09651 5.10402 5.11183 5.11983 5.21871 5.24173 5.86548 5.88714 5.89531 7.37575 7.47450 8.82669 22.38960 22.40384 22.41179 22.49595 22.51218 22.60421 22.61852 31.44703 31.49449 31.50971 191.62842 191.74187 217.72848 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 Cl S S N N N C C C C C C C H H H H H H H H H H 0.022984 0.305709 0.305712 0.063707 0.096154 0.096157 -0.577429 -0.577429 -0.299479 -0.299479 -0.660609 -0.660609 -0.302284 0.273755 0.273785 0.273786 0.273755 0.234008 0.234002 0.227896 0.234002 0.234008 0.227896 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl S S N N N C C C C C C C 0.022984 0.305709 0.305712 0.063707 0.096154 0.096157 -0.029889 -0.029889 -0.299479 -0.299479 0.035298 0.035298 -0.302284 0.00000 -2.63628725e+00 1.05558822e-05 9.08407270e-04 2.06819845e+02 8.55606098e-07 1.81755860e+02 -1.39305681e-02 1.64787532e-03 7.05451121e+01 -5.0749 -0.0037 -0.0035 -0.0031 6.5642 8.6005 38.5964 47.2234 64.5359 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 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 38.5118 47.1570 64.5200 69.8094 71.2374 119.1855 135.8217 160.3613 163.2169 187.2985 236.5222 236.8384 237.8506 268.5175 293.1926 416.1686 430.6502 439.6520 494.8251 613.1832 616.7353 621.4387 628.4162 779.2183 780.9050 785.2917 787.4053 787.8282 884.9273 993.6191 995.3951 1043.9804 1045.7757 1068.5824 1069.1620 1159.7339 1183.7898 1216.0122 1233.9051 1237.3837 1238.8269 1274.5062 1285.3372 1391.4982 1403.2678 1403.7440 1427.4082 1443.0879 1450.3703 1473.0851 1473.3272 1482.2221 1482.3137 2991.7941 2991.9573 3045.3945 3046.3985 3086.9224 3087.1690 3089.4096 3089.4159 3127.5712 3127.5755 4.5692 3.5206 1.7715 3.5832 2.2412 4.7226 14.1379 10.9168 10.8130 9.3640 1.1270 1.1323 5.7744 4.9599 3.8173 13.4255 12.9747 11.3189 11.9120 12.0902 12.3404 4.7028 4.9440 1.1195 1.2799 5.1745 13.6232 13.1984 13.9727 1.7958 1.7932 1.2142 1.2153 2.2729 2.2695 10.8859 11.4961 10.4844 1.2281 1.2270 5.5079 1.3157 1.4393 10.2659 1.2034 1.2273 10.8629 1.0913 1.0887 1.0382 1.0381 1.0480 1.0477 1.0358 1.0358 1.0586 1.0587 1.0980 1.0979 1.1017 1.1016 1.1080 1.1081 0.0040 0.0046 0.0043 0.0103 0.0067 0.0395 0.1537 0.1654 0.1697 0.1935 0.0371 0.0374 0.1925 0.2107 0.1933 1.3700 1.4177 1.2891 1.7184 2.6783 2.7655 1.0700 1.1503 0.4005 0.4598 1.8801 4.9765 4.8265 6.4468 1.0446 1.0468 0.7797 0.7831 1.5291 1.5285 8.6265 9.4918 9.1342 1.1017 1.1069 4.9803 1.2592 1.4009 11.7115 1.3961 1.4249 13.0404 1.3390 1.3494 1.3273 1.3277 1.3566 1.3564 5.4626 5.4632 5.7848 5.7890 6.1648 6.1647 6.1951 6.1950 6.3857 6.3863 0.0000 0.1285 0.0000 0.0083 2.6575 1.1623 0.0113 0.0000 0.0125 0.0274 0.0000 0.0881 2.5561 8.4724 0.1292 0.2818 7.7041 1.0742 0.0768 0.0000 0.1895 0.8305 7.1351 0.0002 23.2878 0.2519 192.6099 96.0041 5.0792 1.7925 36.9759 0.0001 0.4420 8.8152 0.7755 82.8372 251.0881 180.9387 0.0000 0.5864 31.3724 5.6179 18.8355 759.9574 34.5516 0.0406 891.8389 2.4275 0.8355 0.0002 32.5290 4.1446 11.1942 30.6058 28.0565 13.4982 1.4906 16.0851 24.2468 20.7255 0.0025 0.5377 47.3825 17 16 16 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.26 0.00 0.00 -0.26 0.00 0.00 0.00 0.13 0.04 0.06 -0.13 -0.04 0.06 0.13 -0.04 -0.06 -0.13 0.04 -0.06 -0.13 -0.05 0.27 0.13 0.05 0.27 0.00 0.00 0.39 -0.13 0.05 -0.27 0.13 -0.05 -0.27 0.00 0.00 -0.39 0.00 0.00 0.12 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.23 0.00 0.00 0.23 0.00 0.00 0.01 0.07 0.15 -0.14 -0.07 -0.15 -0.14 -0.07 0.15 -0.14 0.07 -0.15 -0.14 -0.06 -0.16 0.33 0.06 0.16 0.33 0.00 0.00 0.24 0.06 -0.16 0.33 -0.06 0.16 0.33 0.00 0.00 0.24 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 -0.18 0.00 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