Gaussian 09 GINC-KIMIK2132 CBGUSER 000066358 EM64L-G09RevD.01 30-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 136.128 0 1 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:23SOOCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s6;s3s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3434.inp" -scrdir="/scratch/" chk=000066358.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 000066358 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 4 5 8 22 9 23 6 10 11 7 12 13 8 14 15 9 16 17 18 19 20 21 1.8156 1.8074 1.4208 0.9724 1.4208 0.9724 1.5237 1.0951 1.0951 1.5238 1.0951 1.0951 1.5234 1.0978 1.0978 1.5234 1.0978 1.0977 1.0946 1.0947 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 8 9 1 1 1 6 6 10 1 1 1 7 7 12 4 4 4 8 8 14 5 5 5 9 9 16 2 2 2 6 6 18 3 3 3 7 7 20 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 22 23 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 98.3427 107.05 107.0519 110.7002 108.8446 108.8434 109.9884 109.9809 108.4348 110.6962 108.9572 108.9597 109.9159 109.9057 108.3595 111.2515 110.7311 110.7876 108.9229 108.9152 106.073 111.2459 110.7503 110.8049 108.9085 108.8965 106.0745 108.8735 108.5137 108.568 110.9062 110.9058 109.0107 108.8704 108.5085 108.5688 110.9111 110.9069 109.0118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 5 5 5 4 4 4 22 22 22 23 23 23 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 5 5 5 8 8 8 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 10 11 7 12 13 6 18 19 7 20 21 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 179.9978 -58.9992 59.0049 179.9992 -59.0173 59.0267 -179.9798 59.2117 -59.1392 -179.9798 59.2105 -59.1393 -179.9377 58.7807 -58.6272 59.7393 -61.5423 -178.9502 -59.621 179.0974 61.6895 -179.9413 58.7861 -58.6464 59.645 -61.6276 -179.0602 -59.5311 179.1963 61.7637 -179.3782 -60.0503 61.2272 -57.0454 62.2826 -176.4399 58.2233 177.5512 -61.1713 -179.378 -60.0554 61.2277 -57.0345 62.2882 -176.4287 58.218 177.5407 -61.1762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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= 3741 NPrTT= 17996 LenC2= 3326 LenP2D= 11009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00273 0.00451 0.00452 0.00454 0.00456 0.01416 0.01417 0.03716 0.03716 0.04430 0.04931 0.04991 0.05046 0.05051 0.05525 0.05526 0.05626 0.05957 0.06135 0.08203 0.08284 0.10728 0.10962 0.11159 0.11539 0.12090 0.12091 0.13520 0.13520 0.13605 0.13611 0.15908 0.16000 0.19481 0.21913 0.21959 0.22012 0.22036 0.22307 0.24276 0.25198 0.26057 0.30006 0.30038 0.30353 0.30475 0.33925 0.33929 0.33933 0.34039 0.34228 0.34229 0.34234 0.34275 0.34279 0.34280 0.34283 0.34829 0.42340 0.45177 0.52891 0.53036 RFO step: Lambda=-7.27534586D-06. 1 2 3 0.00186589 0.00000337 0.00000000 0.00000536 0.00000497 0.00000497 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 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.57686 3.57598 2.78079 1.87223 2.78080 1.87223 2.91008 2.09091 2.09093 2.91033 2.09100 2.09102 2.89945 2.08977 2.08976 2.89939 2.08977 2.08976 2.10361 2.10356 2.10362 2.10357 1.72035 1.91184 1.91183 1.91002 1.88560 1.88555 1.94078 1.94091 1.89934 1.91011 1.88595 1.88590 1.94052 1.94065 1.89910 1.94930 1.92277 1.92274 1.89707 1.89760 1.87245 1.94921 1.92273 1.92270 1.89716 1.89770 1.87245 1.85879 1.93583 1.93579 1.92209 1.92225 1.88939 1.85881 1.93582 1.93578 1.92209 1.92227 1.88938 -3.14135 -1.02585 1.02620 -3.14143 -1.02597 1.02617 -3.14013 1.05164 -1.04854 -3.14013 1.05163 -1.04852 -3.14017 1.03295 -1.02944 1.06126 -1.04881 -3.11121 -1.05838 3.11474 1.05234 -3.14019 1.03290 -1.02944 1.06089 -1.04920 -3.11154 -1.05808 3.11502 1.05267 -3.13891 -1.03862 1.04393 -1.01395 1.08634 -3.11429 1.01899 3.11928 -1.08135 -3.13893 -1.03864 1.04391 -1.01402 1.08627 -3.11436 1.01902 3.11931 -1.08132 0.00042 0.00053 0.00032 -0.00041 0.00032 -0.00042 -0.00061 -0.00035 -0.00035 -0.00066 -0.00037 -0.00037 -0.00031 -0.00012 -0.00012 -0.00030 -0.00012 -0.00012 -0.00033 -0.00032 -0.00033 -0.00032 -0.00044 0.00009 0.00009 0.00013 -0.00010 -0.00010 -0.00002 -0.00003 0.00012 0.00013 -0.00011 -0.00010 -0.00002 -0.00002 0.00012 0.00009 -0.00004 -0.00002 -0.00001 -0.00003 0.00001 0.00011 -0.00004 -0.00003 -0.00002 -0.00004 0.00001 0.00014 -0.00003 -0.00002 -0.00010 -0.00011 0.00012 0.00014 -0.00003 -0.00002 -0.00010 -0.00011 0.00012 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00000 -0.00002 0.00001 0.00006 0.00003 0.00006 -0.00005 -0.00007 -0.00004 0.00000 -0.00002 0.00001 0.00007 0.00004 0.00007 -0.00006 -0.00008 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00303 0.00334 0.00098 0.00028 0.00098 0.00028 -0.00007 -0.00048 -0.00048 -0.00015 -0.00050 -0.00051 -0.00011 -0.00038 -0.00038 -0.00011 -0.00038 -0.00038 -0.00048 -0.00048 -0.00048 -0.00048 -0.00051 -0.00094 -0.00093 -0.00087 -0.00171 -0.00170 0.00138 0.00134 0.00141 -0.00091 -0.00192 -0.00191 0.00154 0.00150 0.00156 0.00066 -0.00018 -0.00017 -0.00060 -0.00066 0.00095 0.00065 -0.00020 -0.00018 -0.00058 -0.00065 0.00096 0.00026 -0.00080 -0.00077 0.00046 0.00048 0.00037 0.00027 -0.00080 -0.00076 0.00046 0.00048 0.00037 0.00003 0.00014 -0.00004 0.00001 0.00016 -0.00009 0.00004 -0.00023 0.00035 0.00004 -0.00023 0.00035 0.00001 0.00045 -0.00050 0.00182 0.00226 0.00131 -0.00182 -0.00138 -0.00233 0.00001 0.00045 -0.00050 0.00201 0.00245 0.00151 -0.00201 -0.00157 -0.00251 -0.00066 -0.00120 -0.00016 -0.00087 -0.00141 -0.00037 -0.00043 -0.00098 0.00007 -0.00066 -0.00120 -0.00017 -0.00088 -0.00142 -0.00039 -0.00042 -0.00096 0.00008 0.00088 0.00122 0.00039 -0.00093 0.00039 -0.00094 -0.00229 -0.00073 -0.00073 -0.00240 -0.00079 -0.00079 -0.00089 -0.00006 -0.00006 -0.00086 -0.00006 -0.00006 -0.00061 -0.00059 -0.00061 -0.00060 -0.00205 0.00070 0.00069 0.00044 -0.00013 -0.00008 -0.00059 -0.00063 0.00103 0.00041 -0.00017 -0.00013 -0.00056 -0.00060 0.00108 -0.00009 -0.00019 -0.00014 0.00070 0.00044 -0.00073 -0.00003 -0.00016 -0.00012 0.00064 0.00038 -0.00073 -0.00031 0.00036 0.00040 -0.00075 -0.00083 0.00107 -0.00030 0.00036 0.00040 -0.00075 -0.00084 0.00108 0.00014 -0.00040 0.00070 0.00019 -0.00035 0.00076 -0.00009 0.00080 -0.00106 -0.00009 0.00081 -0.00106 -0.00046 -0.00115 -0.00005 -0.00021 -0.00091 0.00019 -0.00067 -0.00137 -0.00027 -0.00046 -0.00114 -0.00008 -0.00016 -0.00084 0.00022 -0.00073 -0.00141 -0.00035 -0.00072 -0.00089 -0.00056 -0.00054 -0.00071 -0.00038 -0.00078 -0.00095 -0.00062 -0.00071 -0.00088 -0.00055 -0.00050 -0.00067 -0.00033 -0.00081 -0.00098 -0.00064 0.00391 0.00456 0.00137 -0.00065 0.00137 -0.00066 -0.00236 -0.00121 -0.00122 -0.00255 -0.00129 -0.00129 -0.00100 -0.00044 -0.00044 -0.00097 -0.00044 -0.00045 -0.00109 -0.00106 -0.00110 -0.00107 -0.00256 -0.00024 -0.00025 -0.00043 -0.00183 -0.00178 0.00078 0.00070 0.00242 -0.00050 -0.00209 -0.00203 0.00096 0.00088 0.00261 0.00057 -0.00037 -0.00031 0.00010 -0.00022 0.00022 0.00063 -0.00036 -0.00029 0.00005 -0.00027 0.00023 -0.00004 -0.00044 -0.00036 -0.00028 -0.00035 0.00144 -0.00003 -0.00044 -0.00036 -0.00030 -0.00037 0.00144 0.00017 -0.00026 0.00066 0.00021 -0.00020 0.00067 -0.00005 0.00057 -0.00070 -0.00005 0.00058 -0.00071 -0.00045 -0.00071 -0.00056 0.00161 0.00136 0.00151 -0.00250 -0.00275 -0.00260 -0.00045 -0.00069 -0.00058 0.00186 0.00162 0.00174 -0.00275 -0.00298 -0.00287 -0.00138 -0.00209 -0.00072 -0.00141 -0.00212 -0.00075 -0.00121 -0.00193 -0.00055 -0.00137 -0.00208 -0.00071 -0.00138 -0.00209 -0.00072 -0.00122 -0.00194 -0.00057 3.58078 3.58054 2.78216 1.87157 2.78217 1.87158 2.90772 2.08970 2.08971 2.90778 2.08971 2.08973 2.89845 2.08933 2.08932 2.89842 2.08933 2.08932 2.10252 2.10250 2.10252 2.10250 1.71779 1.91159 1.91159 1.90959 1.88376 1.88377 1.94155 1.94161 1.90176 1.90961 1.88386 1.88387 1.94147 1.94153 1.90170 1.94987 1.92240 1.92243 1.89717 1.89739 1.87266 1.94983 1.92237 1.92240 1.89721 1.89743 1.87268 1.85875 1.93539 1.93543 1.92180 1.92190 1.89082 1.85878 1.93538 1.93542 1.92180 1.92190 1.89082 -3.14118 -1.02611 1.02686 -3.14122 -1.02617 1.02684 -3.14018 1.05221 -1.04924 -3.14018 1.05220 -1.04923 -3.14062 1.03224 -1.03000 1.06287 -1.04745 -3.10970 -1.06088 3.11198 1.04974 -3.14065 1.03221 -1.03002 1.06275 -1.04758 -3.10981 -1.06082 3.11203 1.04981 -3.14029 -1.04071 1.04322 -1.01536 1.08422 -3.11504 1.01777 3.11735 -1.08191 -3.14030 -1.04072 1.04320 -1.01540 1.08418 -3.11509 1.01779 3.11738 -1.08189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000656 0.000180 0.007289 0.001867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.746646e-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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 4 5 8 22 9 23 6 10 11 7 12 13 8 14 15 9 16 17 18 19 20 21 1.8928 1.8923 1.4715 0.9907 1.4715 0.9907 1.5399 1.1065 1.1065 1.5401 1.1065 1.1065 1.5343 1.1059 1.1059 1.5343 1.1059 1.1059 1.1132 1.1132 1.1132 1.1132 -DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 8 9 1 1 1 6 6 10 1 1 1 7 7 12 4 4 4 8 8 14 5 5 5 9 9 16 2 2 2 6 6 18 3 3 3 7 7 20 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 22 23 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 98.5689 109.5401 109.54 109.4358 108.0367 108.0341 111.1982 111.2058 108.8243 109.4414 108.0569 108.054 111.1834 111.191 108.8104 111.6866 110.1665 110.1648 108.6942 108.7247 107.2833 111.6813 110.164 110.1624 108.6992 108.73 107.2834 106.5009 110.9149 110.9127 110.1275 110.1371 108.254 106.5019 110.9144 110.9121 110.1279 110.1377 108.2533 -DE/DX = -0.0004|-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 = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 5 5 5 4 4 4 22 22 22 23 23 23 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 5 5 5 8 8 8 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 10 11 7 12 13 6 18 19 7 20 21 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 -179.9861 -58.7769 58.7971 -179.9907 -58.7839 58.7951 -179.9161 60.2548 -60.0767 -179.9164 60.2537 -60.076 -179.9182 59.1837 -58.9829 60.8056 -60.0924 -178.259 -60.6407 178.4613 60.2947 -179.9198 59.1809 -58.9828 60.7847 -60.1145 -178.2783 -60.6233 178.4775 60.3137 -179.8465 -59.5086 59.813 -58.0951 62.2428 -178.4356 58.3837 178.7215 -61.9569 -179.8475 -59.5094 59.8119 -58.0991 62.2389 -178.4398 58.3854 178.7234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.128 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:23SOOCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s6;s3s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.145472 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|11 H 1S|2S|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|23 H 1S|2S 0.74101 1.22741 0.97681 1.00915 1.06690 0.86713 1.78858 1.79582 1.81307 0.21223 0.21157 0.20881 0.57716 0.66502 0.88572 0.26483 0.50340 0.93763 1.13230 0.85952 0.94402 0.90147 0.96692 1.13174 1.36525 0.18810 0.41008 0.53215 1.13230 0.85952 0.94401 0.90145 0.96696 1.13174 1.36524 0.18819 0.41000 0.53218 1.17424 0.81424 0.71595 0.76439 0.85367 0.88138 0.95146 0.08529 0.14895 0.30073 1.17423 0.81424 0.71599 0.76384 0.85568 0.88326 0.95192 0.08380 0.14804 0.30311 1.17423 0.81423 0.72546 0.59906 0.84574 0.89134 0.94998 0.03094 0.12981 0.19489 1.17423 0.81423 0.72541 0.59915 0.84570 0.89129 0.94994 0.03146 0.13006 0.19442 1.17435 0.81424 0.74725 0.58630 0.77374 0.87849 0.96073 0.04341 0.13850 0.20811 1.17435 0.81424 0.74726 0.58627 0.77347 0.87872 0.96072 0.04329 0.13868 0.20811 0.51538 0.23618 0.51540 0.23633 0.51541 0.23588 0.51544 0.23599 0.51289 0.25277 0.51303 0.25280 0.51291 0.25271 0.51304 0.25275 0.52418 0.29048 0.52412 0.29012 0.52418 0.29049 0.52414 0.29008 0.50021 0.15563 0.50024 0.15561 0.0074 5.4439 -0.0003 5.4439 -56.2673 -64.2918 -64.3262 0.0058 0.1878 0.0000 5.3611 -2.6634 -2.6977 0.0058 0.1878 0.0000 0.3757 10.1453 -0.0004 -0.0236 117.0429 -0.0024 0.0292 5.8072 0.0005 -0.0870 -3189.5929 -229.9144 -106.2373 -0.1788 3.2607 -0.0845 0.0001 0.0098 -0.0003 -659.5103 -674.8947 -51.5770 0.0043 -0.1879 -0.0068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.128 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:23SOOCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s6;s3s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.208736 0.000000 5.208572 10.352972 0.000000 1.892795 3.799127 6.643574 0.000000 1.892328 6.643400 3.799201 2.868962 0.000000 2.809610 2.408758 7.947470 1.539946 4.273855 0.000000 2.809410 7.947496 2.408753 4.274140 1.540080 5.540476 0.000000 4.218781 1.471530 9.186971 2.543974 5.409260 1.534323 6.809089 0.000000 4.218423 9.186809 1.471536 5.409235 2.543981 6.808848 1.534291 7.942992 0.000000 2.470594 4.148308 6.703104 1.106462 2.984005 2.197255 4.434126 2.819076 5.403959 0.000000 2.470564 4.149271 6.702591 1.106473 2.984167 2.197359 4.434144 2.817886 5.404717 1.799612 0.000000 2.470488 6.703360 4.148032 2.984267 1.106508 4.434205 2.197222 5.404352 2.818705 3.225706 2.677354 0.000000 2.470455 6.702702 4.149002 2.984336 1.106520 4.434102 2.197326 5.404982 2.817543 2.677258 3.226092 1.799531 0.000000 2.978732 2.616631 8.098133 2.183698 4.586981 1.105856 5.714038 2.159800 7.050601 2.542093 3.109906 4.985746 4.652688 0.000000 2.976833 2.619515 8.096285 2.183674 4.586155 1.105853 5.712591 2.160193 7.050118 3.109777 2.543475 4.652870 4.984927 1.781145 0.000000 2.978590 8.098220 2.616737 4.587360 2.183787 5.714138 1.105859 7.050911 2.159839 4.985755 4.652805 2.542122 3.109901 5.946099 5.670925 0.000000 2.976718 8.096278 2.619606 4.586491 2.183764 5.712623 1.105856 7.050350 2.160235 4.652818 4.985008 3.109772 2.543486 5.670855 5.941956 1.781150 0.000000 4.545695 2.138716 9.284822 2.793676 5.515818 2.183756 6.960834 1.113183 7.991003 2.611768 3.170701 5.582258 5.284921 2.516171 3.088985 7.365990 7.144830 0.000000 4.546267 2.138670 9.286215 2.796267 5.518245 2.183861 6.962420 1.113159 7.993900 3.176533 2.613283 5.286753 5.586714 3.088726 2.514842 7.145289 7.366980 1.804045 0.000000 4.545254 9.284608 2.138716 5.515666 2.793647 6.960496 2.183736 7.990925 1.113186 5.581791 5.284535 2.611297 3.170329 7.365595 7.144498 2.516201 3.089019 8.085999 7.886139 0.000000 4.545842 9.285906 2.138671 5.518044 2.796227 6.962015 2.183845 7.993738 1.113164 5.286188 5.586306 3.176096 2.612829 7.144820 7.366597 3.088762 2.514896 7.886054 8.093618 1.804042 0.000000 6.093813 0.990740 11.175049 4.549994 7.418663 3.285555 8.780754 2.030321 9.958888 4.785991 4.785894 7.412573 7.412601 3.533429 3.535100 8.964913 8.963713 2.414723 2.413592 10.009086 10.011252 0.000000 6.093586 11.174964 0.990744 7.418712 4.550031 8.780624 3.285546 9.958942 2.030329 7.412192 7.412365 4.785617 4.785538 8.964735 8.963632 3.533532 3.535196 10.009180 10.011448 2.414716 2.413587 11.967502 0.000000 8.0169749 0.3056351 0.2977910 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= 119 119 119 119 119 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 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= 3741 NPrTT= 17996 LenC2= 3304 LenP2D= 10861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.82D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 119 119 119 119 119 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -784.684114372968 -784.733537998211 -0.049423625243 -784.918253791228 -0.184715793017 -784.919937586039 -0.001683794811 -784.925018561907 -0.005080975868 -784.925114162858 -0.000095600951 -784.925117493416 -0.000003330558 -784.925289325375 -0.000171831959 -784.925289432876 -0.000000107501 -784.925289418993 0.000000013883 -784.925289447063 -0.000000028070 -784.925289447192 -0.000000000128 -784.925289447216 -0.000000000024 -784.925289447221 -0.000000000005 -784.925289447 14 7.826798273474e+02 -2.892416247537e+03 8.039542011803e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104117. IVT= 67988 IEndB= 67988 NGot= 4160749568 MDV= 4128669580 LenX= 4128669580 LenY= 4128653263 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.91329915e-03 2.14179169e+00 -1.11045633e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002664972 -0.036861530 0.000002424 0.016949591 -0.026471238 -0.000241364 -0.016936014 -0.026480029 0.000237207 0.013971186 0.010042675 0.000110732 -0.016076735 0.012071971 -0.000090545 0.004476601 -0.001011442 -0.000035635 -0.004788904 -0.000860361 0.000033855 -0.013843275 0.004635586 0.000050469 0.013838191 0.004568551 -0.000011047 -0.000648793 0.005385964 -0.005780281 -0.000703186 0.005429200 0.005787072 0.000488867 0.005506366 0.005802818 0.000551599 0.005564564 -0.005833953 0.000165070 -0.002112116 -0.005435823 0.000046634 -0.002218629 0.005425245 -0.000134819 -0.002130900 0.005455214 -0.000014497 -0.002240624 -0.005441070 -0.007710017 0.009340838 -0.008673175 -0.007560918 0.009138580 0.008837869 0.007734346 0.009317022 0.008658607 0.007574177 0.009137067 -0.008858778 0.016733117 0.005089755 -0.000020814 -0.016777194 0.005158729 0.000020972 0.036861530 0.009631867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -784.937263147070 -784.937370374943 -0.000107227873 -784.937362679389 0.000007695553 -784.937378474828 -0.000015795439 -784.937501101140 -0.000122626312 -784.937501135252 -0.000000034112 -784.937501164641 -0.000000029389 -784.937501206538 -0.000000041897 -784.937501208688 -0.000000002149 -784.937501208696 -0.000000000008 -784.937501208711 -0.000000000015 -784.937501209 11 7.819155526496e+02 -2.869946991795e+03 7.932824975874e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104117. IVT= 67988 IEndB= 67988 NGot= 4160749568 MDV= 4128669580 LenX= 4128669580 LenY= 4128653263 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -88.065893 -18.758784 -18.758779 -9.947526 -9.947520 -9.923512 -9.923490 -9.897513 -9.897509 -7.666766 -5.690301 -5.685819 -5.675192 -0.923890 -0.923882 -0.740136 -0.714552 -0.664712 -0.611428 -0.556671 -0.526637 -0.522619 -0.453696 -0.453084 -0.433814 -0.428671 -0.391734 -0.380245 -0.365929 -0.355995 -0.343636 -0.325876 -0.303280 -0.301804 -0.296313 -0.278599 -0.272093 -0.265897 -0.218202 -0.217976 -0.179502 0.000082 0.023098 0.041566 0.042564 0.084121 0.105476 0.105533 0.121267 0.127811 0.138628 0.143870 0.144818 0.160685 0.161637 0.179918 0.180261 0.192833 0.195035 0.203668 0.226057 0.231523 0.236180 0.250776 0.289307 0.291187 0.295184 0.299188 0.306041 0.309795 0.319559 0.332723 0.349077 0.357386 0.391127 0.414773 0.428044 0.438961 0.457370 0.471516 0.544356 0.575684 0.628729 0.645473 0.655823 0.696150 0.756481 0.761275 0.771595 0.814565 0.858694 0.861821 0.887815 0.912870 0.940268 0.951027 0.984955 0.989592 1.005935 1.011270 1.020995 1.050734 1.052548 1.083222 1.112072 1.128345 1.149515 1.181469 1.200848 1.309583 1.363256 1.643227 1.651970 5.159788 5.166511 5.310577 7.391835 22.461161 22.500644 22.572413 22.591022 22.645273 22.647802 41.478418 41.481998 191.630445 121.096335 29.119204 29.119205 15.960490 15.960698 15.957984 15.958317 15.957088 15.957498 18.392872 17.452679 17.459870 17.474014 2.548135 2.548158 1.563240 1.439231 1.779067 1.619758 1.889531 1.330980 1.457843 1.620706 1.696792 0.891928 0.913786 1.331848 1.060968 1.096107 1.565655 1.339479 1.341205 1.112557 1.894472 1.114691 2.077794 1.945122 1.734694 2.167011 2.175245 1.835519 1.720988 2.129397 1.515729 1.447633 1.019639 1.118019 1.118917 1.526026 1.757078 1.469447 1.249417 1.672724 1.271380 1.333750 1.151352 1.128867 1.228490 1.466549 1.275296 1.559664 1.611012 1.615894 1.476198 1.785733 1.012344 1.030243 1.022436 1.797438 1.250187 1.148249 1.474519 1.638345 1.891370 1.527950 1.259724 2.344678 2.814689 2.705065 2.805211 1.972408 2.627519 2.689198 2.586672 2.519731 2.638846 2.520816 2.676823 2.625349 2.733528 3.175664 2.945398 3.223370 3.070655 2.989191 2.924522 3.061060 2.451278 3.087189 2.457026 2.504970 2.471270 2.643373 2.560862 2.713767 2.707002 2.560449 2.854013 2.755837 2.928919 2.889241 4.588578 4.592519 13.842583 13.888047 13.869220 29.715874 57.408176 57.406108 57.396463 57.397903 57.378717 57.378575 105.852496 105.852150 495.148144 7.819155526496D+02 PT324.500S 2017-05-30T23:12:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O C C C C C C H H H H H H H H H H H H H H 0.247750 -0.431544 -0.431597 -0.690301 -0.694114 -0.355676 -0.355893 -0.325111 -0.325116 0.248435 0.248275 0.248715 0.248570 0.234336 0.234171 0.234384 0.234206 0.185338 0.185757 0.185333 0.185774 0.344161 0.344146 0.00000 -9.92351 -9.92349 -9.89751 -9.89751 -7.66677 -5.69030 -5.68582 -5.67519 -0.92389 -0.92388 -0.74014 -0.71455 -0.66471 -0.61143 -0.55667 -0.52664 -0.52262 -0.45370 -0.45308 -0.43381 -0.42867 -0.39173 -0.38024 -0.36593 -0.35599 -0.34364 -0.32588 -0.30328 -0.30180 -0.29631 -0.27860 -0.27209 -0.26590 -0.21820 -0.21798 -0.17950 0.00008 0.02310 0.04157 0.04256 0.08412 0.10548 0.10553 0.12127 0.12781 0.13863 0.14387 0.14482 0.16068 0.16164 0.17992 0.18026 0.19283 0.19503 0.20367 0.22606 0.23152 0.23618 0.25078 0.28931 0.29119 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0.05878 -0.05293 -0.03380 -0.01706 -0.01200 -0.01612 -0.02241 0.01799 -0.02861 -0.02673 -0.01087 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 H 1S 2S 11 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|11 H 1S|2S|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|23 H 1S|2S 0.74105 1.22735 0.97771 1.00883 1.07102 0.88274 1.78764 1.79432 1.81298 0.21269 0.21216 0.20917 0.55985 0.63966 0.88008 0.31034 0.53052 0.96277 1.13238 0.85948 0.94647 0.91812 0.95338 1.11612 1.36058 0.20117 0.42419 0.53881 1.13238 0.85948 0.94648 0.91812 0.95336 1.11613 1.36058 0.20118 0.42419 0.53881 1.17435 0.81425 0.71551 0.77509 0.82719 0.86208 0.94234 0.09903 0.15865 0.28218 1.17435 0.81425 0.71549 0.77513 0.82728 0.86216 0.94232 0.09896 0.15863 0.28224 1.17427 0.81425 0.72565 0.60655 0.83619 0.88566 0.94688 0.02338 0.12664 0.20405 1.17427 0.81425 0.72565 0.60656 0.83616 0.88564 0.94687 0.02343 0.12663 0.20408 1.17444 0.81426 0.74421 0.61005 0.76111 0.85940 0.94927 0.05446 0.13060 0.20948 1.17444 0.81426 0.74421 0.61005 0.76104 0.85947 0.94927 0.05441 0.13064 0.20945 0.51060 0.24736 0.51060 0.24743 0.51059 0.24740 0.51058 0.24748 0.50945 0.25697 0.50947 0.25702 0.50945 0.25697 0.50948 0.25702 0.51508 0.30061 0.51508 0.30048 0.51508 0.30062 0.51508 0.30049 0.49010 0.16704 0.49010 0.16704 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 S O O C C C C C C H H H H H H H H H H H H H H 0.179129 -0.450703 -0.450707 -0.650677 -0.650806 -0.343506 -0.343545 -0.307280 -0.307247 0.242043 0.241972 0.242010 0.241938 0.233578 0.233503 0.233579 0.233507 0.184311 0.184440 0.184305 0.184432 0.342865 0.342860 0.00000 5.37410579e-04 2.12191447e+00 -6.54418353e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0014 5.3934 -0.0002 5.3934 -52.8121 -65.0900 -64.6021 -0.0008 0.1013 -0.0001 8.0227 -4.2553 -3.7674 -0.0008 0.1013 -0.0001 0.0468 10.2971 -0.0024 -0.0328 111.2172 -0.0036 -0.0081 6.1356 -0.0005 0.0331 -3081.1231 -233.5287 -107.8829 0.0582 2.2548 0.1564 0.0039 -0.7130 0.0037 -722.5547 -707.8807 -51.8840 -0.0052 -0.2844 0.0548 0 -784.9375012 4.739E-9 3.162E-4 5.9646469,-3.1636941,-2.8009527,-0.0006187,0.0753375,-0.0000868 C01 [X(C6H14O2S1)] 0.0005374 2.1219145 -0.0000654 @ 0.000084740 -0.000713826 -0.000000068 0.000615333 0.000164868 0.000004578 -0.000617398 0.000167247 -0.000004534 0.000819071 0.000634893 0.000000612 -0.000968887 0.000734303 -0.000001311 -0.000300175 0.000538401 -0.000008214 0.000360067 0.000551133 0.000008611 -0.000407824 0.000405626 0.000007459 0.000394885 0.000405684 -0.000008692 -0.000022892 -0.000337423 0.000192417 -0.000018606 -0.000342726 -0.000189163 0.000035313 -0.000359908 -0.000202968 0.000030974 -0.000365740 0.000200282 -0.000031706 0.000057265 0.000105701 -0.000001032 0.000063015 -0.000104461 0.000027525 0.000060037 -0.000105915 -0.000003099 0.000065999 0.000104476 -0.000023202 -0.000296657 0.000187661 -0.000039258 -0.000283689 -0.000189280 0.000023895 -0.000298040 -0.000187941 0.000039994 -0.000286040 0.000190724 -0.000308234 -0.000281417 -0.000003212 0.000310514 -0.000283004 0.000003238 136.128 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:23SOOCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s6;s3s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000066358 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H14O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.128 0 1 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:23SOOCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s6;s3s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6926.inp" -scrdir="/scratch/" chk=000066358-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 000066358 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000969 0.000316 0.013129 0.004786 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.765500e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 509.8114137281 126 284 126 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 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 0 136.128 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:23SOOCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s6;s3s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.208736 0.000000 5.208572 10.352972 0.000000 1.892795 3.799127 6.643575 0.000000 1.892328 6.643401 3.799201 2.868962 0.000000 2.809610 2.408758 7.947471 1.539946 4.273855 0.000000 2.809409 7.947497 2.408753 4.274141 1.540080 5.540476 0.000000 4.218781 1.471530 9.186971 2.543974 5.409261 1.534323 6.809089 0.000000 4.218423 9.186809 1.471536 5.409236 2.543981 6.808848 1.534291 7.942992 0.000000 2.470594 4.148308 6.703104 1.106462 2.984005 2.197256 4.434126 2.819076 5.403959 0.000000 2.470564 4.149271 6.702591 1.106472 2.984166 2.197360 4.434144 2.817886 5.404717 1.799611 0.000000 2.470488 6.703360 4.148032 2.984267 1.106508 4.434206 2.197222 5.404352 2.818705 3.225706 2.677354 0.000000 2.470455 6.702702 4.149003 2.984336 1.106521 4.434102 2.197327 5.404982 2.817543 2.677257 3.226092 1.799531 0.000000 2.978732 2.616631 8.098133 2.183698 4.586981 1.105856 5.714038 2.159800 7.050601 2.542093 3.109906 4.985746 4.652688 0.000000 2.976833 2.619515 8.096285 2.183673 4.586155 1.105853 5.712591 2.160193 7.050118 3.109777 2.543475 4.652870 4.984926 1.781145 0.000000 2.978590 8.098221 2.616737 4.587360 2.183787 5.714138 1.105859 7.050912 2.159840 4.985755 4.652805 2.542122 3.109902 5.946099 5.670925 0.000000 2.976718 8.096278 2.619607 4.586491 2.183764 5.712624 1.105856 7.050350 2.160236 4.652818 4.985008 3.109772 2.543486 5.670855 5.941955 1.781151 0.000000 4.545695 2.138716 9.284822 2.793676 5.515818 2.183756 6.960835 1.113184 7.991003 2.611768 3.170701 5.582258 5.284921 2.516171 3.088985 7.365990 7.144830 0.000000 4.546268 2.138669 9.286215 2.796267 5.518246 2.183861 6.962421 1.113159 7.993901 3.176533 2.613283 5.286754 5.586714 3.088726 2.514842 7.145289 7.366981 1.804046 0.000000 4.545254 9.284609 2.138716 5.515666 2.793647 6.960496 2.183735 7.990925 1.113186 5.581791 5.284535 2.611297 3.170329 7.365595 7.144498 2.516201 3.089019 8.085999 7.886140 0.000000 4.545842 9.285906 2.138672 5.518043 2.796227 6.962015 2.183844 7.993738 1.113164 5.286188 5.586306 3.176096 2.612829 7.144820 7.366596 3.088762 2.514896 7.886054 8.093618 1.804043 0.000000 6.093813 0.990740 11.175050 4.549994 7.418663 3.285555 8.780755 2.030322 9.958888 4.785991 4.785894 7.412574 7.412602 3.533430 3.535101 8.964914 8.963714 2.414723 2.413592 10.009086 10.011252 0.000000 6.093585 11.174964 0.990744 7.418712 4.550031 8.780624 3.285545 9.958942 2.030329 7.412192 7.412365 4.785617 4.785538 8.964734 8.963632 3.533532 3.535196 10.009180 10.011449 2.414715 2.413588 11.967502 0.000000 C6H14O2S 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 0 136.128 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:23SOOCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s6;s3s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 8.0169735 0.3056351 0.2977910 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= 3741 NPrTT= 17996 LenC2= 3304 LenP2D= 10861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.82D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 119 119 119 119 119 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -784.709382156664 -784.745042999667 -0.035660843003 -784.929361512297 -0.184318512630 -784.931505063491 -0.002143551194 -784.937176330468 -0.005671266978 -784.937372764928 -0.000196434459 -784.937377456587 -0.000004691659 -784.937378639699 -0.000001183113 -784.937501125203 -0.000122485504 -784.937501205254 -0.000000080051 -784.937501200881 0.000000004373 -784.937501208488 -0.000000007607 -784.937501208561 -0.000000000073 -784.937501208593 -0.000000000032 -784.937501208591 0.000000000002 -784.937501209 15 7.819155499464e+02 -2.869946936911e+03 7.932824720281e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104329. IVT= 68200 IEndB= 68200 NGot= 4160749568 MDV= 4128669368 LenX= 4128669368 LenY= 4128653051 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= 8001 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= 4160749208 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33046574. 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= 8001 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= 4.84D-15 1.39D-09 XBig12= 1.14D+02 4.64D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.84D-15 1.39D-09 XBig12= 1.19D+01 7.92D-01. 69 vectors produced by pass 2 Test12= 4.84D-15 1.39D-09 XBig12= 1.09D-01 5.23D-02. 69 vectors produced by pass 3 Test12= 4.84D-15 1.39D-09 XBig12= 5.09D-05 1.14D-03. 31 vectors produced by pass 4 Test12= 4.84D-15 1.39D-09 XBig12= 6.67D-09 1.18D-05. 2 vectors produced by pass 5 Test12= 4.84D-15 1.39D-09 XBig12= 4.98D-13 1.13D-07. 1 vectors produced by pass 6 Test12= 4.84D-15 1.39D-09 XBig12= 1.35D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 310 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.412 0.005 78.986 0.010 0.000 63.519 172.192 0.019 139.079 -0.005 0.000 103.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT351S 2017-05-30T23:13:35.000+02:00 -88.06589 -18.75878 -18.75878 -9.94753 -9.94752 -9.92351 -9.92349 -9.89751 -9.89751 -7.66677 -5.69030 -5.68582 -5.67519 -0.92389 -0.92388 -0.74014 -0.71455 -0.66471 -0.61143 -0.55667 -0.52664 -0.52262 -0.45370 -0.45308 -0.43381 -0.42867 -0.39173 -0.38024 -0.36593 -0.35599 -0.34364 -0.32588 -0.30328 -0.30180 -0.29631 -0.27860 -0.27209 -0.26590 -0.21820 -0.21798 -0.17950 0.00008 0.02310 0.04157 0.04256 0.08412 0.10548 0.10553 0.12127 0.12781 0.13863 0.14387 0.14482 0.16068 0.16164 0.17992 0.18026 0.19283 0.19503 0.20367 0.22606 0.23152 0.23618 0.25078 0.28931 0.29119 0.29518 0.29919 0.30604 0.30980 0.31956 0.33272 0.34908 0.35739 0.39113 0.41477 0.42804 0.43896 0.45737 0.47152 0.54436 0.57568 0.62873 0.64547 0.65582 0.69615 0.75648 0.76127 0.77159 0.81456 0.85869 0.86182 0.88781 0.91287 0.94027 0.95103 0.98496 0.98959 1.00594 1.01127 1.02099 1.05073 1.05255 1.08322 1.11207 1.12834 1.14951 1.18147 1.20085 1.30958 1.36326 1.64323 1.65197 5.15979 5.16651 5.31058 7.39183 22.46116 22.50064 22.57241 22.59102 22.64527 22.64780 41.47842 41.48200 191.63044 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 S O O C C C C C C H H H H H H H H H H H H H H 0.179129 -0.450703 -0.450707 -0.650677 -0.650805 -0.343506 -0.343545 -0.307280 -0.307247 0.242042 0.241972 0.242010 0.241937 0.233578 0.233504 0.233579 0.233507 0.184311 0.184440 0.184305 0.184432 0.342865 0.342860 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O O C C C C C C 0.179129 -0.107838 -0.107847 -0.166663 -0.166858 0.123575 0.123541 0.061471 0.061490 0.00000 3.63499222e-04 2.12191446e+00 5.50349875e-05 1.34412462e+02 5.26774335e-03 7.89859117e+01 9.65655100e-03 1.32500458e-04 6.35185072e+01 -0.0027 -0.0023 0.0007 1.9768 4.9624 16.0212 30.9338 49.6082 54.0310 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 26.2474 49.5575 54.0310 91.3972 93.7302 115.5842 121.7377 149.5591 193.1138 261.8026 277.2372 278.3348 347.4329 412.6479 457.2364 708.8555 724.7330 776.6009 784.9802 854.1706 867.2606 978.4591 979.7354 997.6420 1016.2841 1034.0737 1050.3966 1057.0985 1066.8985 1157.5300 1159.3441 1196.2125 1212.2604 1243.9961 1257.0764 1261.8678 1268.8396 1285.1062 1285.5718 1326.8442 1340.4957 1417.0303 1417.2429 1456.4066 1463.3547 1475.0602 1475.3536 1488.7444 1488.7848 2922.7214 2922.9124 2969.5430 2969.7025 2984.2181 2985.4545 3010.6089 3011.0581 3042.9885 3046.1353 3079.6973 3080.7146 3562.4412 3562.4910 6.0945 2.3255 6.0929 2.3101 2.4430 2.7546 2.3300 4.5671 6.2120 3.9416 1.0822 1.0815 6.2651 4.2601 3.9252 6.3001 7.0926 1.0821 1.0810 1.1859 1.2014 6.4049 6.8380 3.1675 2.6330 1.1935 1.2446 2.7480 3.0146 1.2389 1.2260 1.1464 1.2281 1.2548 1.2357 1.2426 1.2421 1.0963 1.0896 1.3887 1.3853 1.4276 1.4319 1.0864 1.0881 1.0773 1.0757 1.0873 1.0872 1.0544 1.0545 1.1072 1.1072 1.0558 1.0561 1.0590 1.0590 1.1068 1.1063 1.1057 1.1065 1.0665 1.0664 0.0025 0.0034 0.0105 0.0114 0.0126 0.0217 0.0203 0.0602 0.1365 0.1592 0.0490 0.0494 0.4456 0.4274 0.4835 1.8651 2.1949 0.3845 0.3924 0.5098 0.5324 3.6128 3.8672 1.8575 1.6022 0.7519 0.8091 1.8092 2.0217 0.9780 0.9709 0.9665 1.0633 1.1441 1.1505 1.1657 1.1782 1.0667 1.0610 1.4404 1.4667 1.6889 1.6946 1.3577 1.3729 1.3810 1.3796 1.4198 1.4197 5.3068 5.3077 5.7524 5.7531 5.5400 5.5458 5.6552 5.6571 6.0385 6.0480 6.1788 6.1871 7.9742 7.9744 0.8618 0.0002 0.1000 0.0024 5.2139 7.7778 0.0014 3.6243 0.4479 0.0807 0.4342 325.3887 2.1803 47.2469 1.0329 19.6519 0.0321 0.0003 15.0675 0.0000 1.5476 145.1960 30.1694 14.7208 10.3136 0.0007 0.0536 8.9161 0.0030 0.0007 1.9002 13.1010 31.3873 3.9322 0.0001 0.8954 25.7307 0.0023 3.7423 55.2757 0.5396 15.5786 0.6000 6.8640 1.1327 0.5383 6.5190 2.6863 6.9747 5.4386 129.0962 1.7108 121.8462 64.5968 4.6848 42.4230 2.3078 16.4705 0.0670 105.3273 0.3592 2.1853 2.8076 16 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.22 0.00 0.00 -0.30 0.00 0.00 -0.30 0.00 0.00 0.19 0.00 0.00 0.18 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.06 -0.09 0.07 0.25 0.09 -0.07 0.25 -0.09 -0.07 0.24 0.09 0.07 0.24 -0.09 0.09 -0.09 0.09 -0.09 -0.09 -0.09 -0.08 -0.09 0.09 0.08 -0.09 -0.11 0.11 0.03 0.11 -0.11 0.02 -0.11 -0.10 0.02 0.11 0.10 0.02 0.00 0.00 -0.33 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.13 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 -0.13 -0.02 0.12 0.24 0.02 -0.13 0.24 0.02 0.13 -0.24 -0.02 -0.13 -0.24 -0.02 0.15 -0.12 0.02 -0.15 -0.12 0.02 0.15 0.12 -0.02 -0.15 0.12 -0.06 0.19 0.27 0.05 -0.19 0.27 0.06 0.19 -0.27 -0.05 -0.19 -0.27 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.22 0.00 -0.02 -0.28 0.00 0.02 -0.28 0.00 0.05 0.17 0.00 -0.05 0.17 0.00 -0.02 0.04 0.00 0.02 0.04 0.00 0.10 -0.11 0.00 -0.10 -0.11 0.00 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