Gaussian 09 GINC-KIMIK2072 CBGUSER 000035638 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 288.54039999999986 0 1 AuxInfo=1/0/N:11,12,9,10,13,8,15,16,14,1,2,3,7,6,5,4/E:(1,2)(3,4)(7,8)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:20ClClClSN2N2N2C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s4;s8;s8;s9;s10;s1s11s12;s4s5s6;s2s6s7;s3s5s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13903.inp" -scrdir="/scratch/" chk=000035638.chk nprocshared=4 mem=3GB #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 000035638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 32 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 15 16 8 14 14 16 14 15 15 16 9 10 11 17 12 18 13 19 13 20 1.7209 1.7079 1.708 1.7822 1.7869 1.34 1.3428 1.34 1.3428 1.3427 1.3427 1.3948 1.3949 1.3949 1.0872 1.395 1.0872 1.3949 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 14 15 4 4 9 8 8 11 8 8 12 9 9 13 10 10 13 1 1 11 4 4 5 2 2 6 3 3 5 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 14 16 15 16 9 10 10 11 17 17 12 18 18 13 19 19 13 20 20 11 12 12 5 6 6 6 7 7 5 7 7 101.2662 113.1269 113.1283 113.3685 119.996 119.9966 120.0074 119.9937 121.2791 118.7264 120.0003 121.044 118.9557 120.0045 119.1969 120.7985 119.9922 119.2033 120.8045 119.9972 120.0009 120.0019 116.4425 116.4482 127.1092 116.6865 116.6798 126.6334 116.6876 116.6785 126.6336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 16 16 14 14 15 15 14 14 16 16 15 15 4 4 10 10 4 4 9 9 8 8 17 17 8 8 18 18 9 9 19 19 10 10 20 20 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 14 14 14 14 16 16 14 14 15 15 15 15 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 9 10 5 6 4 6 3 7 4 5 2 7 2 6 3 5 11 17 11 17 12 18 12 18 13 19 13 19 13 20 13 20 1 12 1 12 1 11 1 11 59.9998 -119.9865 -120.0816 59.9991 -179.9183 -0.0089 179.8307 0.0209 179.9181 0.0087 -179.8145 -0.0204 179.8243 0.0303 -179.8404 -0.0305 -179.9837 0.3309 0.0026 -179.6828 179.986 0.0219 -0.0004 -179.9644 -0.0041 -179.9342 179.6893 -0.2408 -0.0004 -179.9984 179.9644 -0.0336 -179.9745 0.0033 -0.0455 179.9323 179.9768 -0.0011 -0.0253 179.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 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 20 20 20 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= 7260 NPrTT= 35324 LenC2= 6015 LenP2D= 18880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.42D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00999 0.01844 0.01993 0.02150 0.02154 0.02156 0.02156 0.02157 0.02161 0.02177 0.02236 0.02404 0.02471 0.02497 0.06521 0.06611 0.15830 0.15973 0.16000 0.16012 0.17697 0.19528 0.22040 0.23070 0.23894 0.24523 0.25000 0.25001 0.25075 0.25121 0.26048 0.26423 0.27730 0.30282 0.32119 0.34429 0.34915 0.35140 0.35142 0.35169 0.35245 0.42151 0.42481 0.45353 0.46412 0.46433 0.47611 0.49193 0.51914 0.52951 0.56621 0.57007 0.60754 RFO step: Lambda=-9.96511174D-08. 1 2 0.00032595 0.00000022 0.00000012 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.43765 3.39584 3.39244 3.49183 3.41673 2.59355 2.54689 2.58332 2.55222 2.56464 2.57128 2.66695 2.66694 2.66999 2.06742 2.66988 2.06741 2.66272 2.06625 2.66297 2.06630 1.77165 1.99497 1.99423 1.97337 2.08304 2.08566 2.11298 2.08825 2.10239 2.09254 2.08831 2.10231 2.09255 2.07263 2.10549 2.10506 2.07257 2.10555 2.10507 2.07557 2.07601 2.13159 2.00078 2.10644 2.17596 2.03796 2.03019 2.21503 2.04111 2.02928 2.21280 1.61070 -1.58919 -3.13845 0.00429 -3.14074 -0.00035 3.14149 0.00015 3.14072 0.00040 3.14158 -0.00027 3.14143 0.00009 -3.14137 -0.00003 3.09151 -0.05367 0.00916 -3.13602 -3.09144 0.05369 -0.00918 3.13595 -0.00369 3.13661 3.14148 -0.00141 0.00372 -3.13723 -3.14139 0.00085 -3.14058 -0.00167 0.00230 3.14121 3.14057 0.00166 -0.00167 -3.14058 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 -0.00010 0.00008 0.00008 -0.00006 0.00003 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00005 -0.00004 0.00004 0.00002 0.00000 0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00009 0.00001 -0.00001 -0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00143 -0.00150 -0.00044 -0.00059 -0.00007 0.00009 -0.00003 -0.00016 0.00018 0.00002 -0.00021 -0.00007 0.00015 0.00001 -0.00001 0.00011 -0.00002 -0.00010 0.00006 -0.00002 0.00007 0.00013 0.00000 0.00005 -0.00007 -0.00007 0.00001 0.00002 -0.00005 -0.00001 -0.00010 -0.00007 0.00005 0.00003 0.00004 0.00002 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00010 -0.00006 -0.00014 -0.00008 -0.00019 0.00015 0.00014 -0.00010 0.00007 -0.00021 0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00009 -0.00002 0.00003 -0.00001 0.00002 -0.00006 0.00004 0.00001 0.00004 -0.00004 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00004 0.00016 -0.00017 0.00001 0.00006 0.00000 -0.00006 -0.00009 0.00014 -0.00005 0.00218 0.00220 0.00082 -0.00054 -0.00065 0.00077 -0.00008 -0.00048 0.00093 -0.00057 0.00037 0.00003 -0.00012 0.00022 -0.00037 0.00003 -0.00016 -0.00022 -0.00018 -0.00023 0.00005 0.00002 0.00006 0.00004 0.00013 0.00009 0.00018 0.00014 0.00010 0.00006 0.00012 0.00008 0.00002 0.00004 0.00006 0.00008 -0.00013 -0.00015 -0.00009 -0.00011 0.00005 -0.00008 -0.00004 -0.00014 -0.00003 -0.00023 0.00019 0.00016 -0.00010 0.00008 -0.00025 0.00003 -0.00002 0.00000 -0.00001 0.00005 -0.00001 0.00001 -0.00001 -0.00005 0.00000 0.00006 0.00002 -0.00001 0.00008 0.00002 -0.00002 -0.00001 0.00001 -0.00005 0.00003 0.00000 0.00004 -0.00004 -0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00004 -0.00001 -0.00004 0.00005 0.00015 -0.00016 0.00001 0.00006 -0.00001 -0.00005 -0.00011 0.00015 -0.00005 0.00076 0.00070 0.00038 -0.00113 -0.00072 0.00086 -0.00011 -0.00064 0.00112 -0.00055 0.00016 -0.00004 0.00004 0.00024 -0.00039 0.00013 -0.00018 -0.00032 -0.00012 -0.00026 0.00012 0.00015 0.00006 0.00009 0.00005 0.00002 0.00019 0.00016 0.00005 0.00004 0.00003 0.00002 0.00007 0.00006 0.00010 0.00010 -0.00012 -0.00012 -0.00011 -0.00011 3.43770 3.39576 3.39240 3.49169 3.41670 2.59332 2.54708 2.58348 2.55213 2.56472 2.57103 2.66697 2.66692 2.66999 2.06741 2.66993 2.06740 2.66273 2.06624 2.66292 2.06630 1.77171 1.99499 1.99422 1.97345 2.08306 2.08565 2.11297 2.08826 2.10235 2.09257 2.08831 2.10235 2.09252 2.07260 2.10551 2.10508 2.07255 2.10554 2.10510 2.07557 2.07597 2.13165 2.00093 2.10628 2.17597 2.03802 2.03018 2.21499 2.04101 2.02943 2.21275 1.61146 -1.58849 -3.13807 0.00316 -3.14146 0.00051 3.14138 -0.00049 -3.14134 -0.00015 -3.14144 -0.00031 3.14146 0.00033 3.14142 0.00011 3.09133 -0.05399 0.00904 -3.13628 -3.09132 0.05384 -0.00911 3.13604 -0.00363 3.13663 -3.14152 -0.00125 0.00377 -3.13718 -3.14136 0.00087 -3.14052 -0.00161 0.00240 3.14131 3.14045 0.00154 -0.00178 -3.14069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000025 0.001459 0.000326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.238765e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 15 16 8 14 14 16 14 15 15 16 9 10 11 17 12 18 13 19 13 20 1.8191 1.797 1.7952 1.8478 1.8081 1.3724 1.3478 1.367 1.3506 1.3572 1.3607 1.4113 1.4113 1.4129 1.094 1.4128 1.094 1.4091 1.0934 1.4092 1.0934 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 8 14 14 15 4 4 9 8 8 11 8 8 12 9 9 13 10 10 13 1 1 11 4 4 5 2 2 6 3 3 5 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 14 16 15 16 9 10 10 11 17 17 12 18 18 13 19 19 13 20 20 11 12 12 5 6 6 6 7 7 5 7 7 101.5079 114.3036 114.261 113.0657 119.3493 119.4998 121.0646 119.6479 120.4582 119.8936 119.6514 120.4537 119.8946 118.7531 120.6357 120.6112 118.7495 120.6391 120.6114 118.9216 118.9468 122.1314 114.6361 120.6902 124.6736 116.7665 116.3214 126.9121 116.9471 116.269 126.784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 14 14 8 8 16 16 14 14 15 15 14 14 16 16 15 15 4 4 10 10 4 4 9 9 8 8 17 17 8 8 18 18 9 9 19 19 10 10 20 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 8 14 14 14 14 16 16 14 14 15 15 15 15 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 9 10 5 6 4 6 3 7 4 5 2 7 2 6 3 5 11 17 11 17 12 18 12 18 13 19 13 19 13 20 13 20 1 12 1 12 1 11 1 92.2866 -91.0539 -179.8202 0.2458 -179.9511 -0.0201 179.9942 0.0086 -180.0498 0.0232 -180.0006 -0.0154 179.9906 0.0054 180.0126 -0.0017 177.1306 -3.0752 0.5249 -179.6809 -177.1265 3.0761 -0.5258 179.6767 -0.2114 179.7146 -180.0067 -0.0807 0.2131 -179.7498 -179.9883 0.0488 -179.9422 -0.0959 0.1318 179.9781 179.9413 0.0951 -0.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.54039999999986 AuxInfo=1/0/N:11,12,9,10,13,8,15,16,14,1,2,3,7,6,5,4/E:(1,2)(3,4)(7,8)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:20ClClClSN2N2N2C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s4;s8;s8;s9;s10;s1s11s12;s4s5s6;s2s6s7;s3s5s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.912048 0.000000 9.733609 5.202166 0.000000 6.292836 5.265569 5.265620 0.000000 7.746176 4.388919 2.603952 2.668522 0.000000 6.721308 2.603788 4.389016 2.668630 2.399557 0.000000 8.397361 2.603667 2.603730 4.461719 2.399557 2.399530 0.000000 4.510594 5.437403 6.218415 1.782243 3.749612 3.140198 5.118801 0.000000 4.000009 5.697696 6.026646 2.758184 3.886972 3.650931 5.154825 1.394832 0.000000 4.000020 5.871997 7.480370 2.758267 4.981676 3.861563 6.093738 1.394923 2.416089 0.000000 2.703242 6.346384 7.159606 4.058398 5.187999 4.674229 6.154172 2.415889 1.394885 2.789759 0.000000 2.703281 6.503446 8.420062 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3.928625 1.347758 2.706855 1.360665 5.107469 5.802677 5.790437 6.986133 6.975887 7.478808 2.285313 2.267207 0.000000 4.963872 5.730597 7.236476 2.948848 4.775775 3.738691 5.813104 2.180359 1.094030 3.448033 2.175767 3.932586 3.423042 3.678198 4.891121 5.671066 0.000000 4.964281 5.678772 7.220136 2.952337 4.763055 3.700706 5.778888 2.180304 3.447999 1.094026 3.932538 2.175720 3.423086 3.658943 4.849862 5.648844 4.350863 0.000000 2.919145 6.536094 9.385492 5.004526 6.938318 5.256818 7.507595 3.437518 2.183186 3.931885 1.093411 3.453768 2.179456 5.663580 6.320504 7.687199 2.515342 5.025911 0.000000 2.919880 6.491129 9.373129 5.006631 6.929751 5.230165 7.481452 3.437551 3.931959 2.183193 3.453777 1.093441 2.179600 5.651289 6.288973 7.671068 5.025988 2.515368 4.351587 0.000000 0.6813985 0.1527779 0.1307237 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= 184 184 184 184 184 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 7260 NPrTT= 35324 LenC2= 5945 LenP2D= 18556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.16D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 181 181 181 181 181 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -2286.50359504134 -2286.48384924907 0.019745792269 -2286.76193593833 -0.278086689258 -2286.76401147705 -0.002075538720 -2286.78899781810 -0.024986341055 -2286.78994822969 -0.000950411591 -2286.79022600563 -0.000277775938 -2286.79023931815 -0.000013312520 -2286.79031350863 -0.000074190474 -2286.79031332310 0.000000185523 -2286.79031347225 -0.000000149144 -2286.79031381550 -0.000000343255 -2286.79031384685 -0.000000031349 -2286.79031384841 -0.000000001553 -2286.79031384846 -0.000000000051 -2286.79031384840 0.000000000061 -2286.79031384847 -0.000000000070 -2286.79031385 17 2.280875853107e+03 -8.255568275644e+03 2.264531830487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216240. IVT= 140990 IEndB= 140990 NGot= 402653184 MDV= 200497145 LenX= 200497145 LenY= 200456704 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.24063634e-01 -3.40960787e-02 4.32929726e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 17 16 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 0.035588476 -0.015807880 -0.020844320 -0.001669643 -0.041956895 0.000575732 -0.029598753 0.021013710 -0.020614355 -0.006033668 0.030111064 0.023950896 -0.006523425 0.011965540 -0.002206076 0.002105561 -0.014262277 0.001694201 -0.008667622 -0.004680180 -0.006276870 0.001594280 -0.010143685 -0.001177948 -0.003697328 0.004186031 -0.009138065 0.002168872 -0.001592465 0.010306650 -0.001258146 0.002680685 -0.012174169 0.008697503 -0.004034925 0.008300408 -0.022157691 0.009512483 0.013330189 0.022457543 0.009696497 0.008186384 0.002743666 0.009520275 -0.000496114 0.004893477 -0.005894361 0.007246211 -0.004317678 0.003386979 -0.001174710 -0.002615282 -0.000915156 0.004286365 0.001905820 -0.000038563 -0.005085574 0.004384037 -0.002746877 0.001311165 0.041956895 0.012854277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2286.81776622484 -2286.81809141551 -0.000325190670 -2286.81809178300 -0.000000367491 -2286.81809222330 -0.000000440303 -2286.81819242685 -0.000100203549 -2286.81819264587 -0.000000219018 -2286.81819235978 0.000000286085 -2286.81819271828 -0.000000358502 -2286.81819272446 -0.000000006180 -2286.81819272458 -0.000000000117 -2286.81819272458 -0.000000000001 -2286.81819272457 0.000000000012 -2286.81819272 12 2.279660079109e+03 -8.189694430584e+03 2.232403738707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216240. IVT= 140990 IEndB= 140990 NGot= 402653184 MDV= 200497145 LenX= 200497145 LenY= 200456704 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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 V V V V V V V V V V V V V V -100.737884 -100.737503 -100.720433 -88.143488 -14.064285 -14.063721 -14.063487 -10.069236 -10.068823 -10.051764 -9.992307 -9.972389 -9.948105 -9.948082 -9.945603 -9.945583 -9.216819 -9.216438 -9.199431 -7.744713 -7.042995 -7.042642 -7.029433 -7.029034 -7.027444 -7.027045 -7.025272 -7.011495 -7.010991 -5.767915 -5.762047 -5.754705 -1.009122 -0.899492 -0.894625 -0.835594 -0.803599 -0.801385 -0.794991 -0.753039 -0.717287 -0.686669 -0.636442 -0.626366 -0.590731 -0.566466 -0.557640 -0.500881 -0.472215 -0.465886 -0.451446 -0.440698 -0.426265 -0.420482 -0.414871 -0.384428 -0.376062 -0.370056 -0.366352 -0.352817 -0.349153 -0.334272 -0.310219 -0.301919 -0.296765 -0.295720 -0.289642 -0.285496 -0.264423 -0.263905 -0.262140 -0.254728 -0.244238 -0.122241 -0.120513 -0.083935 -0.074158 -0.055379 -0.033425 -0.026747 -0.010945 0.011152 0.011729 0.066847 0.090884 0.115790 0.124199 0.135568 0.144046 0.154553 0.160536 0.181175 0.186932 0.187581 0.202807 0.208922 0.240233 0.259373 0.272408 0.286001 0.295338 0.297791 0.300765 0.310236 0.315114 0.317049 0.321919 0.334082 0.336020 0.346423 0.360854 0.365287 0.367035 0.381824 0.382568 0.386735 0.403137 0.408370 0.415203 0.437231 0.455016 0.477529 0.491099 0.498990 0.522655 0.530158 0.538165 0.548605 0.561210 0.574051 0.581342 0.586295 0.593281 0.614750 0.642342 0.650122 0.663216 0.672735 0.677380 0.678222 0.690558 0.695528 0.704236 0.705297 0.707272 0.755793 0.761713 0.773783 0.775353 0.802287 0.826739 0.893570 0.919760 0.920529 0.933344 0.953528 0.989755 1.009042 1.061115 1.082368 1.115771 1.136674 1.187843 1.290905 1.294745 1.344232 1.391129 1.428445 5.093667 5.112531 5.174673 5.837031 5.850066 5.857633 5.858186 5.867572 5.870475 5.878119 5.888958 5.892774 7.455898 8.749090 8.785243 8.855152 22.253286 22.355154 22.369806 22.382513 22.472393 22.533448 22.594682 22.639999 22.739481 31.422210 31.452604 31.473507 191.725409 217.643008 217.685250 217.768980 137.016749 137.016753 137.016884 121.095818 22.044957 22.044582 22.044848 15.956677 15.956779 15.956001 15.956763 15.955693 15.954023 15.956219 15.954295 15.955668 21.398174 21.398161 21.398098 18.392534 20.478336 20.478293 20.496998 20.497022 20.499224 20.499248 20.478975 20.497546 20.497751 17.452491 17.461662 17.471829 1.821536 2.158020 2.114992 1.794715 2.770670 2.834094 2.311585 2.266413 1.623853 2.091922 2.365091 2.274924 1.476811 1.723699 1.651821 1.606082 1.944438 1.219924 1.380506 1.574539 2.190546 1.799708 1.182334 1.713685 1.577662 1.440577 1.494685 2.176539 1.379629 1.871393 1.866596 2.322303 2.438279 2.349287 2.260366 2.386932 2.044116 1.196503 2.101563 1.960197 1.792455 2.006283 1.994179 1.796533 1.409479 2.946776 2.481533 2.815039 2.609860 2.674256 2.374861 1.825096 1.302937 1.201672 1.277669 1.457981 1.490091 2.432162 2.267421 1.315089 0.918051 1.450150 1.225440 1.518088 1.786481 1.410546 1.395508 1.421941 1.426471 1.312841 1.414437 1.568344 1.686415 1.474069 2.458632 2.191260 1.516746 1.892687 2.777537 1.472577 2.005965 2.435851 2.070581 2.133503 1.875413 1.536009 2.286891 3.645869 2.311379 2.005223 2.594840 3.767027 2.069097 2.383023 2.678177 2.331827 2.814281 2.411423 2.091310 3.111375 2.472028 2.756718 2.727860 3.148937 2.970994 2.781406 2.572742 3.006713 2.741735 2.887816 2.569105 2.620910 2.962772 2.498554 2.631823 2.983073 2.490858 2.580715 2.522899 2.631772 3.085373 2.959315 2.607873 2.967127 2.871848 3.083154 3.492825 3.623886 3.926773 2.503054 2.915801 2.688401 3.958184 4.083680 4.159002 3.065577 13.881167 13.830758 13.891941 16.516269 16.514886 16.516940 16.516725 16.577098 16.518779 16.577001 16.514258 16.580183 29.822365 34.835668 34.854250 34.905609 57.405120 57.394123 57.400919 57.401753 57.405287 57.407844 57.394496 57.394501 57.382931 80.075109 80.070127 80.069624 495.338946 561.884627 561.913403 562.023420 2.279660079109D+03 PT1765.300S Fri May 5 12:32:54 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl S N N N C C C C C C C C C H H H H 0.011345 0.109434 0.110629 0.386936 0.142743 0.163637 0.135699 -0.232515 -0.166866 -0.224154 -0.182107 -0.178859 -0.163804 -0.391707 -0.284986 -0.287864 0.264228 0.264598 0.261524 0.262089 0.00000 -14.06372 -14.06349 -10.06924 -10.06882 -10.05176 -9.99231 -9.97239 -9.94810 -9.94808 -9.94560 -9.94558 -9.21682 -9.21644 -9.19943 -7.74471 -7.04299 -7.04264 -7.02943 -7.02903 -7.02744 -7.02705 -7.02527 -7.01149 -7.01099 -5.76791 -5.76205 -5.75470 -1.00912 -0.89949 -0.89463 -0.83559 -0.80360 -0.80138 -0.79499 -0.75304 -0.71729 -0.68667 -0.63644 -0.62637 -0.59073 -0.56647 -0.55764 -0.50088 -0.47222 -0.46589 -0.45145 -0.44070 -0.42627 -0.42048 -0.41487 -0.38443 -0.37606 -0.37006 -0.36635 -0.35282 -0.34915 -0.33427 -0.31022 -0.30192 -0.29677 -0.29572 -0.28964 -0.28550 -0.26442 -0.26390 -0.26214 -0.25473 -0.24424 -0.12224 -0.12051 -0.08394 -0.07416 -0.05538 -0.03343 -0.02675 -0.01094 0.01115 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-0.01783 0.03736 -0.05811 -0.71060 -0.73525 0.11030 -0.02894 0.30881 -0.13717 -0.93984 -0.25815 0.27777 -0.48868 -0.12534 -0.84114 -1.10222 -0.89592 -0.18845 1.18925 -1.37887 -0.00769 0.66902 0.73569 1.24710 0.27154 0.50485 0.38292 -0.12671 -0.26255 1.11775 0.14503 -0.82690 0.44706 0.24343 0.19674 -0.29078 -0.08091 0.05917 0.51631 -0.24544 0.95261 1.15684 -1.44248 -2.35713 1.40303 0.50666 0.12114 0.17958 0.41423 -0.01972 0.27296 0.02325 0.36285 0.76866 -0.08688 -0.09878 -0.52025 0.47502 0.74685 -0.22418 -0.40600 0.04320 -0.30713 -0.41607 1.22855 0.48451 0.14098 0.55166 1.86408 0.61377 -0.59413 0.04071 -1.89959 -2.22310 2.42349 -0.33347 0.27924 -0.45883 2.50496 -0.07257 0.02238 0.10276 -0.00703 0.00197 0.00271 -0.00227 -0.00923 0.00090 0.00081 0.09150 0.03730 -0.04565 -0.03736 -0.25244 0.00334 -0.07256 -0.00564 0.00440 -0.01509 -0.08624 -0.14120 -0.02026 -0.00753 0.07781 -0.00202 -0.00101 0.00412 -0.01013 -0.01026 -0.05131 0.00080 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22401 0.97466 1.01034 1.08987 0.92813 1.78786 1.79714 1.80243 0.22855 0.22802 0.22725 0.73290 0.84909 0.92015 0.67964 0.86480 0.94762 0.74387 1.22396 0.97528 1.00924 1.10431 0.90205 1.80390 1.78373 1.79919 0.22667 0.22854 0.22767 0.94430 0.68328 0.87668 0.93701 0.57960 0.89691 0.74387 1.22396 0.97527 1.00929 1.10436 0.90251 1.78380 1.80195 1.80107 0.22846 0.22690 0.22749 0.68516 0.91850 0.90108 0.57380 0.90605 0.92962 0.74109 1.22726 0.97901 1.00596 1.09446 0.86466 1.78856 1.79766 1.80822 0.21168 0.21070 0.20895 0.58305 0.69356 0.82921 0.22076 0.55261 0.82247 1.15975 0.83031 0.89186 0.71846 0.91085 1.11918 0.90324 -0.16160 0.25431 0.27669 1.15975 0.83028 0.89074 0.71458 1.12349 0.92725 0.88445 0.19997 -0.10435 0.24303 1.15978 0.83028 0.89529 0.71400 1.04789 0.99176 0.88696 0.06933 0.02975 0.24454 1.17442 0.81401 0.74435 0.59450 0.81750 0.83065 0.92326 0.11899 0.13100 0.05550 1.17442 0.81407 0.75971 0.51937 0.86706 0.82187 0.91271 0.04281 0.20059 0.07422 1.17442 0.81407 0.75976 0.51906 0.86364 0.80259 0.93536 0.02310 0.10261 0.19090 1.17439 0.81410 0.75621 0.51327 0.86930 0.81388 0.93125 0.06721 0.11455 0.13511 1.17439 0.81410 0.75621 0.51344 0.87360 0.83313 0.90767 0.08532 0.19906 0.03287 1.17453 0.81399 0.75448 0.64137 0.77499 0.81415 0.93819 0.04183 0.14378 0.00018 1.17448 0.81416 0.78366 0.49470 0.88640 0.86906 0.77726 0.09425 0.15216 0.23140 1.17443 0.81424 0.77788 0.49416 0.88911 0.84199 0.79432 0.23273 0.03919 0.19544 1.17443 0.81426 0.77733 0.49162 0.85275 0.87459 0.79860 0.04355 0.21691 0.21317 0.51216 0.22746 0.51217 0.22778 0.51001 0.22588 0.50999 0.22592 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl S N N N C C C C C C C C C H H H H -0.036293 0.053797 0.056883 0.360125 0.096965 0.130815 0.130410 -0.204192 -0.186822 -0.185528 -0.189284 -0.189796 -0.097491 -0.277525 -0.253486 -0.257215 0.260381 0.260050 0.264117 0.264089 0.00000 8.58576070e-01 3.10708878e-01 6.17113774e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1823 0.7897 0.1569 2.3261 -132.2961 -125.4625 -110.9597 1.1212 1.5328 -5.6826 -9.3900 -2.5564 11.9464 1.1212 1.5328 -5.6826 40.8492 14.8574 -2.4085 23.5791 23.1326 5.9852 30.0010 7.8832 -4.9076 -3.7746 -7905.3689 -1531.4455 -502.8406 166.3555 267.6281 238.9048 -200.5118 248.9173 -218.1817 -1579.4454 -1285.3994 -343.4076 -113.9410 96.7796 78.3337 0 -2286.8181927 7.646E-9 5.329E-5 -6.9812486,-1.9005907,8.8818393,0.8336127,1.1396057,-4.2248445 C01[X(C9H4Cl3N3S1)] 0.8585761 0.3107089 0.0617114 @ 0.000009551 0.000000316 -0.000000163 -0.000009149 0.000028302 0.000009452 0.000027156 0.000004243 -0.000001178 0.000020487 -0.000064245 -0.000028154 0.000133052 0.000009558 -0.000034058 -0.000034622 -0.000092777 -0.000067036 -0.000023799 0.000128195 0.000044885 -0.000034035 0.000036254 -0.000024568 0.000028980 0.000000145 0.000009173 -0.000030471 0.000021043 0.000007240 0.000003245 0.000000759 -0.000011897 0.000042996 -0.000020429 -0.000019911 -0.000034953 0.000013110 0.000026424 -0.000092981 0.000138960 0.000142344 0.000093476 -0.000011467 -0.000006993 -0.000085610 -0.000182263 -0.000051672 -0.000011661 -0.000006963 0.000002099 0.000005258 -0.000003365 0.000000587 -0.000000982 0.000002079 0.000002014 -0.000005936 -0.000001456 0.000001412 288.54039999999986 AuxInfo=1/0/N:11,12,9,10,13,8,15,16,14,1,2,3,7,6,5,4/E:(1,2)(3,4)(7,8)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:20ClClClSN2N2N2C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s4;s8;s8;s9;s10;s1s11s12;s4s5s6;s2s6s7;s3s5s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000035638 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H4Cl3N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.54039999999986 0 1 AuxInfo=1/0/N:11,12,9,10,13,8,15,16,14,1,2,3,7,6,5,4/E:(1,2)(3,4)(7,8)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:20ClClClSN2N2N2C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s4;s8;s8;s9;s10;s1s11s12;s4s5s6;s2s6s7;s3s5s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26273.inp" -scrdir="/scratch/" chk=000035638-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 32 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000216 0.000061 0.049372 0.013945 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.405187e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1390.8123936265 200 448 200 73 73 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.54039999999986 AuxInfo=1/0/N:11,12,9,10,13,8,15,16,14,1,2,3,7,6,5,4/E:(1,2)(3,4)(7,8)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:20ClClClSN2N2N2C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s4;s8;s8;s9;s10;s1s11s12;s4s5s6;s2s6s7;s3s5s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.351470 0.000000 10.935279 5.370669 0.000000 6.454422 5.453141 5.361667 0.000000 8.464254 4.501695 2.689253 2.687284 0.000000 6.482555 2.690591 4.502027 2.767837 2.426341 0.000000 8.809252 2.689575 2.690046 4.538651 2.421585 2.422314 0.000000 4.607964 5.249630 6.766399 1.847794 4.111970 2.943753 5.280548 0.000000 4.101944 5.527822 7.469617 2.821770 4.898910 3.547979 5.858242 1.411289 0.000000 4.102194 5.497509 7.460700 2.823879 4.891938 3.525418 5.839093 1.411284 2.457425 0.000000 2.788166 6.009764 8.710198 4.140999 6.183333 4.501687 6.856130 2.441467 1.412899 2.838518 0.000000 2.788626 5.981766 8.702476 4.142411 6.177746 4.483829 6.839675 2.441456 2.838563 1.412840 2.466449 0.000000 1.819123 6.206726 9.240124 4.635494 6.705608 4.877049 7.273841 2.788841 2.428385 2.428400 1.409053 1.409182 0.000000 7.093465 3.941288 3.944704 1.808055 1.372449 1.367036 2.732135 2.831333 3.638328 3.627369 4.864156 4.855896 5.342966 0.000000 7.491152 1.796999 3.923045 3.981879 2.704714 1.350578 1.357150 4.289206 4.798162 4.774444 5.659709 5.639507 6.013267 2.282565 0.000000 9.152852 3.926133 1.795204 3.928625 1.347758 2.706856 1.360664 5.107469 5.802677 5.790437 6.986133 6.975888 7.478808 2.285313 2.267207 0.000000 4.963871 5.730598 7.236476 2.948848 4.775775 3.738691 5.813104 2.180359 1.094030 3.448033 2.175767 3.932586 3.423042 3.678198 4.891121 5.671067 0.000000 4.964280 5.678772 7.220136 2.952337 4.763055 3.700706 5.778888 2.180304 3.448000 1.094026 3.932538 2.175721 3.423086 3.658943 4.849862 5.648844 4.350863 0.000000 2.919144 6.536095 9.385492 5.004526 6.938319 5.256818 7.507596 3.437518 2.183186 3.931885 1.093411 3.453768 2.179456 5.663580 6.320504 7.687199 2.515342 5.025911 0.000000 2.919879 6.491130 9.373129 5.006631 6.929752 5.230165 7.481452 3.437551 3.931960 2.183194 3.453778 1.093441 2.179600 5.651289 6.288974 7.671069 5.025989 2.515368 4.351587 0.000000 C9H4Cl3N3S 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 0 288.54039999999986 AuxInfo=1/0/N:11,12,9,10,13,8,15,16,14,1,2,3,7,6,5,4/E:(1,2)(3,4)(7,8)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:20ClClClSN2N2N2C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s4;s8;s8;s9;s10;s1s11s12;s4s5s6;s2s6s7;s3s5s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.6813985 0.1527779 0.1307237 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= 7260 NPrTT= 35324 LenC2= 5945 LenP2D= 18556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.16D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 181 181 181 181 181 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -2286.54399099651 -2286.47513038989 0.068860606612 -2286.78607027767 -0.310939887775 -2286.78546239187 0.000607885800 -2286.81705905923 -0.031596667359 -2286.81781886538 -0.000759806147 -2286.81818090289 -0.000362037511 -2286.81820529595 -0.000024393066 -2286.81820777336 -0.000002477403 -2286.81825828190 -0.000050508542 -2286.81825832325 -0.000000041350 -2286.81825796748 0.000000355768 -2286.81825886210 -0.000000894622 -2286.81825888338 -0.000000021276 -2286.81825888420 -0.000000000822 -2286.81825888429 -0.000000000090 -2286.81825888432 -0.000000000027 -2286.81825888 17 2.279659920998e+03 -8.189694120925e+03 2.232403547417e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216560. IVT= 141310 IEndB= 141310 NGot= 939524096 MDV= 737367737 LenX= 737367737 LenY= 737327296 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= 20100 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206081640. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.47D-14 1.59D-09 XBig12= 5.03D+02 1.06D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.47D-14 1.59D-09 XBig12= 1.30D+02 2.63D+00. 60 vectors produced by pass 2 Test12= 1.47D-14 1.59D-09 XBig12= 1.64D+00 2.22D-01. 60 vectors produced by pass 3 Test12= 1.47D-14 1.59D-09 XBig12= 5.38D-03 9.55D-03. 57 vectors produced by pass 4 Test12= 1.47D-14 1.59D-09 XBig12= 4.23D-06 2.28D-04. 23 vectors produced by pass 5 Test12= 1.47D-14 1.59D-09 XBig12= 8.77D-10 2.78D-06. 3 vectors produced by pass 6 Test12= 1.47D-14 1.59D-09 XBig12= 1.53D-13 5.05D-08. 2 vectors produced by pass 7 Test12= 1.47D-14 1.59D-09 XBig12= 2.70D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 325 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.992 -22.343 149.788 0.170 0.345 100.328 446.721 -56.012 322.587 0.426 0.937 197.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1001.400S Fri May 5 12:37:10 2017 -100.73788 -100.73751 -100.72042 -88.14349 -14.06429 -14.06373 -14.06349 -10.06925 -10.06883 -10.05177 -9.99231 -9.97239 -9.94811 -9.94809 -9.94561 -9.94559 -9.21681 -9.21644 -9.19942 -7.74471 -7.04299 -7.04265 -7.02943 -7.02904 -7.02744 -7.02705 -7.02526 -7.01149 -7.01098 -5.76792 -5.76205 -5.75471 -1.00913 -0.89949 -0.89463 -0.83560 -0.80360 -0.80139 -0.79499 -0.75304 -0.71729 -0.68667 -0.63644 -0.62637 -0.59073 -0.56647 -0.55764 -0.50088 -0.47222 -0.46590 -0.45145 -0.44070 -0.42626 -0.42048 -0.41487 -0.38443 -0.37606 -0.37006 -0.36635 -0.35283 -0.34915 -0.33427 -0.31022 -0.30192 -0.29676 -0.29572 -0.28964 -0.28550 -0.26443 -0.26391 -0.26215 -0.25473 -0.24424 -0.12224 -0.12051 -0.08394 -0.07416 -0.05538 -0.03343 -0.02675 -0.01095 0.01115 0.01171 0.06685 0.09088 0.11577 0.12419 0.13556 0.14388 0.15455 0.16052 0.18117 0.18692 0.18756 0.20261 0.20893 0.24025 0.25942 0.27239 0.28599 0.29532 0.29779 0.30079 0.31021 0.31511 0.31706 0.32192 0.33405 0.33603 0.34642 0.36084 0.36529 0.36699 0.38180 0.38255 0.38669 0.40311 0.40839 0.41517 0.43715 0.45497 0.47750 0.49110 0.49898 0.52264 0.53017 0.53815 0.54859 0.56119 0.57404 0.58132 0.58629 0.59326 0.61474 0.64235 0.65012 0.66320 0.67267 0.67733 0.67824 0.69053 0.69554 0.70424 0.70530 0.70715 0.75579 0.76173 0.77383 0.77533 0.80226 0.82670 0.89361 0.91977 0.92054 0.93335 0.95354 0.98974 1.00903 1.06113 1.08241 1.11578 1.13668 1.18783 1.29089 1.29455 1.34426 1.39110 1.42841 5.09364 5.11252 5.17464 5.83702 5.85005 5.85763 5.85819 5.86757 5.87046 5.87811 5.88905 5.89279 7.45591 8.74906 8.78529 8.85512 22.25328 22.35515 22.36980 22.38251 22.47239 22.53344 22.59468 22.64000 22.73948 31.42220 31.45260 31.47350 191.72541 217.64301 217.68526 217.76898 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 Cl Cl Cl S N N N C C C C C C C C C H H H H -0.036297 0.053748 0.056873 0.360196 0.097061 0.130925 0.130457 -0.204235 -0.186805 -0.185567 -0.189326 -0.189791 -0.097445 -0.277703 -0.253471 -0.257290 0.260381 0.260077 0.264131 0.264081 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl S N N N C C C C C C C C C -0.036297 0.053748 0.056873 0.360196 0.097061 0.130925 0.130457 -0.204235 0.073576 0.074510 0.074805 0.074289 -0.097445 -0.277703 -0.253471 -0.257290 0.00000 -8.20794674e-01 -4.05228976e-01 2.77080243e-03 2.60992272e+02 -2.23428755e+01 1.49787619e+02 1.70368677e-01 3.45154742e-01 1.00327505e+02 -0.0016 0.0010 0.0023 3.8684 5.9153 9.2442 19.3836 24.2983 29.7733 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 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 18.8082 24.0576 29.7711 103.7843 125.5176 149.1136 154.9262 155.0547 197.5581 211.0578 280.3873 328.3421 337.8743 368.4434 409.0867 419.8015 432.3255 466.7261 495.7262 537.8836 616.5344 619.1751 623.8911 702.0292 716.5466 773.9260 781.6925 786.5630 827.2110 828.8208 879.8518 954.7570 968.2211 988.6678 1069.6941 1074.2938 1103.5338 1161.4536 1179.3752 1185.5626 1214.1743 1232.7713 1286.0592 1365.6648 1381.6555 1392.7307 1432.4870 1459.2148 1577.5414 1584.2016 3157.8278 3158.4286 3177.8159 3181.1464 4.2392 16.0809 21.4914 10.4235 15.1641 13.8113 15.2113 15.3877 21.9515 13.1527 9.3130 4.9595 16.3611 22.0599 2.8749 17.9560 15.2070 6.2321 5.7211 6.6183 12.2745 7.1851 12.3424 3.9953 7.3034 12.9824 12.9887 12.5959 1.2453 1.4762 13.9534 1.3355 1.3747 6.0813 6.7930 1.9193 1.3580 12.6905 1.7653 2.4262 12.6961 11.9289 1.2333 4.6500 4.2006 12.9200 11.2766 2.2553 6.3634 7.9537 1.0897 1.0894 1.0969 1.0980 0.0009 0.0055 0.0112 0.0661 0.1408 0.1809 0.2151 0.2180 0.5048 0.3452 0.4314 0.3150 1.1005 1.7644 0.2835 1.8644 1.6746 0.7999 0.8283 1.1282 2.7490 1.6230 2.8305 1.1601 2.2093 4.5815 4.6761 4.5914 0.5021 0.5975 6.3643 0.7173 0.7593 3.5023 4.5797 1.3051 0.9744 10.0863 1.4467 2.0092 11.0276 10.6811 1.2019 5.1097 4.7246 14.7654 13.6336 2.8293 9.3304 11.7609 6.4021 6.4031 6.5262 6.5469 0.0004 0.0793 0.0881 0.6078 0.0522 0.0445 0.2993 0.3247 0.0386 0.8459 0.1666 0.0770 13.1969 1.7684 0.0124 1.5594 7.6506 11.9782 16.4421 13.9458 0.2522 0.0373 0.0025 1.8399 15.6169 143.8418 143.6072 2.4845 0.3180 81.2518 4.0876 0.0113 0.1452 92.1944 39.9983 23.5625 7.9312 83.1570 152.4768 117.0481 121.6428 5.8509 0.6397 0.2699 11.2734 559.5483 1031.5317 46.1588 25.9274 1.1113 0.6278 1.4726 2.7062 0.3766 17 17 17 16 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 0.11 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 -0.02 -0.11 -0.22 -0.02 0.11 0.22 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