Gaussian 09 GINC-KIMIK2067 CBGUSER 000292336 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.00836099999992 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,1,2,5,4,3/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.4,11.1/rA:16ClClS1P4OC3C3C3C3C3C3HHHHH/rB:;;s1s2s3;s4;s5;s6;s6;s7;s8;s9s10;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31661.inp" -scrdir="/scratch/" chk=000292336.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000292336 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 32 31 16 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 7 7 8 8 9 9 10 10 11 4 4 4 5 6 7 8 9 12 10 13 11 14 11 15 16 2.0023 2.0218 1.8956 1.6688 1.4081 1.3996 1.3983 1.3972 1.0889 1.3981 1.0887 1.4003 1.0903 1.3996 1.0904 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 3 4 5 5 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 4 4 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 5 3 5 5 6 7 8 8 9 12 12 10 13 13 11 14 14 11 15 15 10 16 16 99.8453 119.9655 96.3071 118.1598 99.8847 118.3932 115.5588 118.3021 118.1715 123.268 117.7257 120.9443 121.325 117.7162 120.8979 121.3851 120.405 119.6252 119.9699 120.4167 119.5729 120.0103 120.4679 119.752 119.7801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 2 3 4 4 5 5 8 8 5 5 7 7 6 6 12 12 6 6 13 13 7 7 14 14 8 8 15 15 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 6 6 7 8 9 12 9 12 10 13 10 13 11 14 11 14 11 15 11 15 10 16 10 16 9 16 9 16 166.4811 -92.3395 37.3586 89.6566 -95.9893 174.1621 -5.0391 0.1157 -179.0854 -174.1711 5.5121 -0.1175 179.5658 0.0627 -179.9519 179.2606 -0.7539 -0.0593 -179.9513 -179.7409 0.3671 -0.2354 179.7556 179.7793 -0.2298 0.2336 -179.7574 -179.8749 0.1342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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 16 16 16 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= 4278 NPrTT= 19943 LenC2= 3759 LenP2D= 11736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.32D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00475 0.02073 0.02090 0.02103 0.02107 0.02108 0.02115 0.02122 0.02254 0.02465 0.10653 0.13552 0.14843 0.15999 0.16004 0.16017 0.16044 0.16453 0.20126 0.22005 0.22116 0.23619 0.23751 0.25079 0.25203 0.25334 0.29313 0.34774 0.34809 0.34912 0.34950 0.35064 0.35783 0.41746 0.41834 0.41866 0.45272 0.45740 0.45858 0.45981 0.49644 RFO step: Lambda=-2.62982868D-08. 1 2 0.00038620 0.00000011 0.00000006 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 4.21606 4.29527 3.84453 3.32325 2.70207 2.66803 2.66919 2.66806 2.06694 2.66804 2.06764 2.67519 2.06905 2.67518 2.06912 2.06942 1.78032 2.06148 1.64858 2.01617 1.78417 2.10941 2.11602 2.05562 2.09082 2.13417 2.06818 2.08909 2.12589 2.06716 2.09715 2.11882 2.09917 2.08698 2.09702 2.09999 2.08667 2.09653 2.09766 2.09298 2.09255 -3.10479 -1.30155 0.96761 1.81391 -1.40279 3.05534 -0.07810 -0.00915 3.14059 -3.05732 0.07326 0.00566 3.13625 0.00937 -3.13496 -3.14055 -0.00170 -0.00237 3.13624 -3.13282 0.00580 -0.00640 3.13641 3.13795 -0.00242 0.00282 -3.13999 -3.13577 0.00460 0.00003 0.00004 -0.00008 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00011 0.00017 -0.00028 -0.00004 0.00010 0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00012 0.00006 -0.00005 0.00004 -0.00009 0.00010 0.00000 -0.00005 0.00002 0.00002 0.00000 -0.00004 0.00004 -0.00003 0.00006 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00012 -0.00006 0.00041 0.00035 -0.00005 0.00003 0.00002 0.00009 0.00000 0.00002 -0.00007 -0.00005 0.00007 0.00005 -0.00001 -0.00003 0.00003 0.00003 0.00001 0.00001 -0.00011 -0.00002 -0.00009 0.00000 0.00006 -0.00003 0.00006 -0.00004 0.00007 0.00004 -0.00002 -0.00005 0.00003 -0.00004 0.00002 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00008 -0.00006 -0.00001 0.00003 0.00001 0.00017 -0.00006 0.00003 0.00003 -0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00013 -0.00001 0.00001 0.00019 0.00034 0.00018 0.00002 0.00002 -0.00015 -0.00008 -0.00014 0.00008 0.00002 -0.00011 -0.00010 0.00006 0.00006 -0.00009 -0.00003 -0.00003 0.00004 0.00010 0.00000 0.00009 -0.00001 0.00001 0.00010 -0.00006 0.00004 0.00018 0.00021 -0.00030 -0.00010 0.00013 -0.00002 -0.00003 0.00000 0.00000 0.00006 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00011 0.00003 -0.00005 0.00011 0.00018 -0.00011 0.00006 0.00006 -0.00003 -0.00001 0.00005 -0.00003 0.00007 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00011 -0.00013 -0.00005 0.00060 0.00069 0.00013 0.00005 0.00004 -0.00005 -0.00008 -0.00012 0.00001 -0.00003 -0.00003 -0.00005 0.00005 0.00004 -0.00007 0.00001 -0.00002 0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00000 0.00000 4.21624 4.29549 3.84423 3.32315 2.70220 2.66801 2.66917 2.66806 2.06695 2.66810 2.06764 2.67523 2.06905 2.67516 2.06913 2.06943 1.78032 2.06146 1.64847 2.01621 1.78412 2.10952 2.11619 2.05552 2.09088 2.13423 2.06814 2.08908 2.12594 2.06713 2.09722 2.11878 2.09919 2.08698 2.09701 2.09998 2.08664 2.09656 2.09766 2.09296 2.09257 -3.10489 -1.30169 0.96756 1.81451 -1.40210 3.05547 -0.07806 -0.00912 3.14054 -3.05740 0.07314 0.00568 3.13621 0.00934 -3.13501 -3.14050 -0.00166 -0.00244 3.13624 -3.13284 0.00585 -0.00641 3.13639 3.13795 -0.00243 0.00289 -3.13992 -3.13578 0.00460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000014 0.001611 0.000386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.474159e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 6 7 7 8 8 9 9 10 10 11 4 4 4 5 6 7 8 9 12 10 13 11 14 11 15 16 2.231 2.273 2.0344 1.7586 1.4299 1.4119 1.4125 1.4119 1.0938 1.4119 1.0942 1.4157 1.0949 1.4156 1.0949 1.0951 -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 = 0.0|-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 1 1 1 2 2 3 4 5 5 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 4 4 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 5 3 5 5 6 7 8 8 9 12 12 10 13 13 11 14 14 11 15 15 10 16 16 102.0045 118.1142 94.4568 115.5182 102.2256 120.8603 121.2389 117.7786 119.7954 122.2792 118.4978 119.696 121.8046 118.4394 120.1581 121.3993 120.2738 119.5754 120.1506 120.3204 119.5572 120.1222 120.187 119.9186 119.8943 -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 1 2 3 4 4 5 5 8 8 5 5 7 7 6 6 12 12 6 6 13 13 7 7 14 14 8 8 15 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 6 6 7 8 9 12 9 12 10 13 10 13 11 14 11 14 11 15 11 15 10 16 10 16 9 16 9 -177.8912 -74.5735 55.4399 103.9296 -80.374 175.058 -4.475 -0.5244 179.9426 -175.1716 4.1977 0.3243 179.6936 0.537 -179.6199 -179.9404 -0.0973 -0.136 179.6931 -179.4971 0.332 -0.3665 179.7033 179.7913 -0.1389 0.1616 -179.9082 -179.6666 -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 0 222.00836099999992 AuxInfo=1/0/N:11,9,10,7,8,6,1,2,5,4,3/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.4,11.1/rA:16ClClS1P4OC3C3C3C3C3C3HHHHH/rB:;;s1s2s3;s4;s5;s6;s6;s7;s8;s9s10;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.079161 0.000000 3.375531 3.361312 0.000000 2.002298 2.021792 1.895620 0.000000 2.743790 2.833914 3.063817 1.668835 0.000000 4.089308 3.559474 3.335433 2.606822 1.408126 0.000000 5.008200 3.580235 4.157952 3.399478 2.410487 1.399585 0.000000 4.795867 4.802863 3.617636 3.456544 2.407722 1.398276 2.461924 0.000000 6.333073 4.860347 5.044219 4.650770 3.674363 2.393860 1.397202 2.817465 0.000000 6.169420 5.809259 4.615286 4.692715 3.673143 2.393430 2.817106 1.398148 2.430457 0.000000 6.823458 5.832547 5.236876 5.179332 4.161647 2.757228 2.427644 2.427961 1.400309 1.399564 0.000000 4.914981 2.989878 4.467811 3.418952 2.646563 2.170676 1.088896 3.443318 2.172512 3.905831 3.422001 0.000000 4.525528 5.192028 3.538222 3.514955 2.642088 2.168853 3.443057 1.088713 3.906047 2.173840 3.422388 4.334034 0.000000 7.146966 5.309487 5.876925 5.450180 4.559590 3.387558 2.155677 3.907714 1.090283 3.416561 2.162157 2.502356 4.996318 0.000000 6.887380 6.793478 5.212456 5.512696 4.557375 3.386707 3.907435 2.156027 3.417026 1.090357 2.161980 4.996176 2.503340 4.314285 0.000000 7.907875 6.828828 6.167291 6.238605 5.250687 3.846578 3.411452 3.412052 2.159059 2.158690 1.089353 4.320295 4.321182 2.485545 2.485965 0.000000 1.1725061 0.4220097 0.3886068 -9.98517 -9.92564 -9.92557 -9.92419 -9.92400 -9.92126 -9.22158 -9.21918 -7.70206 -7.04693 -7.04409 -7.03311 -7.03292 -7.03117 -7.03063 -6.51478 -5.72715 -5.71448 -5.71414 -4.73070 -4.73012 -4.72917 -1.02481 -0.87034 -0.80309 -0.80034 -0.74068 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0.00000 0.00000 -0.00001 -0.00001 -0.00020 -0.00004 -0.00008 -0.00037 -0.00034 -0.00019 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00050 -0.00180 0.01312 0.03318 0.00707 -0.00125 0.07425 -0.07863 0.00645 0.06526 0.04717 -0.15224 -0.05600 0.05532 0.03643 0.03674 -0.00710 -0.08784 0.13889 0.05048 0.02650 -0.13778 -0.04880 -0.03168 0.00161 -0.00605 -0.00281 -0.00200 -0.00105 0.00140 0.00185 0.00026 -0.00032 -0.00011 -0.00446 0.00186 -0.02768 -0.04167 -0.05470 -0.00243 -0.00688 -0.05714 0.08879 -0.03812 -0.00302 0.02070 -0.01220 0.15000 -0.00581 0.04038 0.00033 -0.00263 -0.00566 -0.01026 0.13759 0.09360 -0.03381 0.01499 0.01279 -0.00761 -0.02854 0.01256 0.05156 0.10043 -0.01996 -0.03374 -0.00365 -0.08818 -0.06461 -0.04214 -0.03634 0.10036 0.03589 -0.01175 -0.04131 0.07065 0.01830 -0.01016 -0.11504 0.00387 0.02059 0.04106 -0.00439 0.04940 0.01470 -0.10725 0.12908 -0.06877 -0.14876 -0.02080 0.02942 0.02084 0.89017 0.21479 -1.00761 0.04211 0.75428 0.05396 0.00035 -0.00136 -0.00516 0.00005 0.00200 -0.00254 -0.00018 0.00408 -0.00003 -0.00063 0.00052 -0.00237 0.00435 -0.00090 -0.00170 0.00074 0.02428 -0.01370 0.00079 0.00641 -0.00001 0.01198 0.00117 0.00098 -0.00001 -0.00029 0.00015 0.00000 -0.00001 -0.00002 0.00006 0.00058 -0.00077 0.00001 0.00009 0.00234 0.00214 0.00187 -0.00006 -0.00012 -0.00032 -0.00005 -0.00010 -0.00010 -0.00004 -0.00003 0.00029 0.00068 0.00015 0.00048 -0.00025 -0.00033 0.00012 -0.00059 -0.01192 0.00288 -0.00077 -0.00334 0.00346 -0.00028 -0.00854 0.00965 -0.00045 -0.01323 0.02705 -0.07150 -0.02970 0.02988 0.01613 0.05179 -0.00495 -0.09053 0.11826 0.03977 0.01310 -0.12685 -0.04628 -0.03128 0.00578 -0.00970 -0.00299 -0.00238 -0.00088 0.00230 -0.00295 -0.00777 -0.00850 0.00117 0.02083 0.07744 -0.43135 -0.48443 -0.64286 -0.06803 0.11460 0.11215 0.94600 -0.04639 0.02329 0.01951 -0.14905 1.40130 -0.02487 0.06239 0.16619 -0.93415 0.12282 1.35666 1.35931 1.76699 -0.61833 0.38475 -0.96311 0.04248 -0.07724 -0.09813 -0.28592 0.09899 0.08598 -0.20628 0.71708 -1.14887 -0.73695 -0.34959 -1.68272 1.96411 1.29020 -1.71442 0.99770 0.89896 0.34464 -0.17825 -0.74130 0.04169 0.47908 1.00573 -0.21215 0.32214 0.41978 -0.12797 -0.68750 -0.04543 0.78509 -0.51796 -1.04221 -0.13954 -2.16467 -0.53739 3.62704 -0.08647 -2.30406 -0.62762 -0.00337 0.05096 0.04500 0.04604 -0.03036 0.02261 0.02098 -0.03122 0.01438 -0.02590 0.00496 -0.00339 -0.04791 0.02978 0.00587 0.01479 -0.09038 0.14772 -0.00966 -0.01439 -0.00172 -0.03896 -0.03985 -0.01062 0.00469 0.00093 0.00231 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74388 1.22396 0.97463 1.01156 1.09206 0.91715 1.79352 1.79570 1.79914 0.22738 0.22754 0.22718 0.81343 0.83783 0.88240 0.77190 0.79863 0.88311 0.74387 1.22396 0.97465 1.01145 1.08974 0.91604 1.80034 1.78913 1.79894 0.22737 0.22771 0.22729 0.89380 0.75761 0.87856 0.92986 0.65259 0.88802 0.74113 1.22723 0.97854 1.00844 1.09038 0.92487 1.80304 1.80445 1.78833 0.21005 0.20985 0.21254 0.75838 0.77599 0.58038 0.78288 0.81686 0.32834 0.74234 1.22717 0.95463 1.02461 1.03172 0.60790 1.83030 1.82991 1.83455 0.16403 0.16281 0.16012 0.57755 0.59199 0.67682 0.48938 0.45083 0.42629 1.13237 0.85931 0.93911 0.94474 0.99772 1.27797 1.16536 0.19975 0.49260 0.42724 1.17443 0.81401 0.77245 0.31162 0.74685 0.93398 0.86535 -0.05226 -0.06592 0.14728 1.17435 0.81408 0.75560 0.52124 0.92502 0.89693 0.81272 0.09884 0.12557 0.21956 1.17436 0.81408 0.75606 0.52083 0.91108 0.91654 0.80336 0.04318 0.19149 0.20016 1.17440 0.81414 0.75853 0.50562 0.90516 0.91794 0.79463 -0.01246 0.14597 0.18331 1.17440 0.81415 0.75867 0.50491 0.91258 0.90688 0.79843 0.04094 0.05848 0.21432 1.17439 0.81416 0.75697 0.52023 0.93303 0.89195 0.79426 0.15353 0.02052 0.17920 0.51216 0.22310 0.51287 0.22227 0.51721 0.24443 0.51721 0.24423 0.51771 0.24400 -2.6073 0.4793 -0.0317 2.6512 -88.0427 -89.0459 -97.2102 -0.5037 -2.3227 -4.2413 3.3902 2.3870 -5.7773 -0.5037 -2.3227 -4.2413 -231.7030 14.9515 -40.9517 -77.5668 8.7384 -6.2850 -68.7144 6.7046 -14.4560 6.1683 -2852.1054 -645.4105 -596.7989 89.6974 -79.8972 104.1201 49.1623 -52.2770 66.5344 -587.3615 -612.6839 -208.2531 9.5362 -16.0901 41.8855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.00836099999992 AuxInfo=1/0/N:11,9,10,7,8,6,1,5,4,3;2/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1;/rA:16ClCl0S1POC3C3C3C3C3C3HHHHH/rB:;;s1s3;s4;s5;s6;s6;s7;s8;s9s10;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.500480 0.000000 3.659813 3.645472 0.000000 2.231042 2.272962 2.034436 0.000000 2.946175 3.154660 3.301807 1.758587 0.000000 4.361736 3.724726 3.831443 2.783039 1.429875 0.000000 5.178915 3.841370 4.958841 3.704715 2.433029 1.411861 0.000000 5.205234 4.802318 3.855409 3.522982 2.459023 1.412477 2.473550 0.000000 6.559208 5.003519 5.901774 4.953804 3.720328 2.426712 1.411879 2.840234 0.000000 6.579505 5.766500 5.015698 4.819007 3.736992 2.426496 2.839259 1.411867 2.454280 0.000000 7.159221 5.852207 5.925618 5.411162 4.226535 2.799271 2.452084 2.452641 1.415650 1.415644 0.000000 4.947156 3.435155 5.331581 3.762855 2.640369 2.172500 1.093780 3.454214 2.194882 3.932723 3.454350 0.000000 5.004140 5.145259 3.380164 3.453230 2.690056 2.178325 3.457728 1.094150 3.934187 2.190938 3.452464 4.344769 0.000000 7.314301 5.489572 6.845288 5.791921 4.600677 3.421223 2.172134 3.935123 1.094893 3.446630 2.181717 2.528834 5.029067 0.000000 7.346995 6.687216 5.451574 5.587477 4.624829 3.421175 3.934187 2.171959 3.446472 1.094933 2.181441 5.027641 2.522115 4.351533 0.000000 8.253936 6.817842 6.882451 6.478347 5.321359 3.894361 3.442465 3.442692 2.179389 2.179122 1.095090 4.361221 4.357692 2.511786 2.510931 0.000000 0.9770003 0.3771849 0.3474085 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= 148 148 148 148 148 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 4278 NPrTT= 19943 LenC2= 3710 LenP2D= 11505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.02D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1965.23828699490 -1964.80115388946 0.437133105437 -1965.43388827057 -0.632734381111 -1965.43548821689 -0.001599946318 -1965.49649730706 -0.061009090169 -1965.52421855972 -0.027721252658 -1965.52554190597 -0.001323346256 -1965.52592473846 -0.000382832483 -1965.52594881550 -0.000024077046 -1965.52595346722 -0.000004651713 -1965.52599577785 -0.000042310637 -1965.52599633011 -0.000000552260 -1965.52599618000 0.000000150113 -1965.52599641321 -0.000000233206 -1965.52599642250 -0.000000009292 -1965.52599642276 -0.000000000256 -1965.52599642290 -0.000000000146 -1965.52599642290 0.000000000000 -1965.52599642 18 1.960617710029e+03 -6.696666343723e+03 1.750528029031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491436. IVT= 89718 IEndB= 89718 NGot= 402653184 MDV= 334952461 LenX= 334952461 LenY= 334928916 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02578146e+00 1.88589288e-01 -1.24573260e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 16 15 8 6 6 6 6 6 6 1 1 1 1 1 0.054821734 -0.051017230 -0.026781340 0.021250559 0.071848838 -0.025674045 -0.012141715 -0.001763229 0.075678779 -0.016595449 -0.008220203 0.002453611 -0.016675958 -0.013762020 -0.020681058 -0.008828585 -0.002894531 -0.009093220 0.001747517 0.001673563 -0.002122228 0.000857704 -0.002606627 0.000778279 -0.004423772 0.010496236 -0.001861175 -0.006869745 -0.007114445 0.006384213 -0.010325960 0.003171134 0.002056551 0.002310273 0.001012559 -0.002045924 0.002281783 -0.002672030 -0.000060349 -0.001340798 0.002966322 -0.001039712 -0.002159977 -0.002013770 0.001521769 -0.003907613 0.000895433 0.000485850 0.075678779 0.020596582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1965.57238584317 -1965.57260700294 -0.000221159771 -1965.57260740274 -0.000000399807 -1965.57260766114 -0.000000258394 -1965.57250551245 0.000102148691 -1965.57250604000 -0.000000527552 -1965.57250562584 0.000000414154 -1965.57250615912 -0.000000533279 -1965.57250617943 -0.000000020306 -1965.57250617964 -0.000000000212 -1965.57250618031 -0.000000000667 -1965.57250618034 -0.000000000029 -1965.57250618035 -0.000000000014 -1965.57250618 13 1.959269770132e+03 -6.573677605533e+03 1.690109886431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491436. IVT= 89718 IEndB= 89718 NGot= 402653184 MDV= 334952461 LenX= 334952461 LenY= 334928916 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= 11628 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 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 -100.728601 -100.721727 -88.115829 -76.533415 -18.844941 -9.997136 -9.937745 -9.936802 -9.935666 -9.935257 -9.934289 -9.206552 -9.199604 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1.021214 1.078079 1.141530 1.203262 1.284325 1.452487 1.645140 4.492705 4.524500 4.594404 5.074728 5.089968 5.147591 5.820823 5.850624 5.864409 5.866540 5.878224 5.906670 6.142231 7.233786 8.539928 8.573776 22.237889 22.485747 22.527923 22.596645 22.632663 22.736586 41.478087 166.495878 191.413419 217.395480 217.437791 137.017124 137.017154 121.096204 106.132438 29.116692 15.957640 15.954784 15.954820 15.956218 15.956165 15.956270 21.399037 21.399183 18.393113 20.479197 20.480308 20.498833 20.499111 20.498161 20.498786 15.608561 17.448501 17.469636 17.470386 14.673357 14.676763 14.676978 2.601882 1.886103 2.320270 3.182347 2.579502 1.642283 1.880265 2.185177 1.480582 1.864987 1.677028 1.674603 1.479212 1.863702 1.409154 1.419253 1.812118 1.874354 1.326603 1.524175 1.531524 2.248555 2.254948 2.223093 2.313675 2.429696 1.734623 1.995340 1.405990 1.528421 3.125162 2.685035 2.478481 1.409780 1.736755 2.599789 1.779955 1.623154 1.165488 1.185558 1.433642 1.997137 1.514890 1.341340 0.935034 1.345259 1.336456 1.338413 1.430466 1.541520 1.331547 2.101936 2.045530 1.683662 1.953473 1.745101 1.697296 2.069638 2.128490 2.083550 1.984041 2.515550 2.308826 1.821236 2.072104 2.473433 2.696775 2.616464 2.866889 2.785099 2.236996 2.608172 3.348042 2.916513 2.301036 2.341820 2.468350 2.986008 2.962841 3.037741 3.123069 3.099272 3.206951 3.248279 2.899957 3.091139 2.934856 2.990093 2.963661 3.089471 2.969251 3.098165 2.699571 2.516258 2.617479 2.656597 2.875776 5.330120 11.848229 11.480159 11.502020 13.816503 13.826813 13.815939 16.535919 16.523497 16.548945 16.559431 16.522332 16.546176 25.205559 29.500255 34.706295 34.725959 57.408365 57.406175 57.406050 57.392671 57.395116 57.381229 105.843351 431.360012 494.961799 561.601664 561.643644 1.959269770132D+03 PT1051.900S 2018-04-10T04:00:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl S P O C C C C C C H H H H H -0.020994 -0.030941 -0.041659 0.217050 -0.436172 0.352219 -0.343910 -0.331148 -0.187247 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0.87988 0.90929 0.91978 0.93703 0.95626 1.02121 1.07808 1.14153 1.20326 1.28432 1.45249 1.64514 4.49271 4.52450 4.59440 5.07473 5.08997 5.14759 5.82082 5.85062 5.86441 5.86654 5.87822 5.90667 6.14223 7.23379 8.53993 8.57378 22.23789 22.48575 22.52792 22.59665 22.63266 22.73659 41.47809 166.49588 191.41342 217.39548 217.43779 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 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0.00121 -0.00813 -0.08531 0.13987 -0.00140 -0.00656 -0.00027 -0.04377 -0.03383 -0.00019 -0.00262 0.00088 -0.00175 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74390 1.22393 0.97496 1.01209 1.09622 0.92657 1.79254 1.79892 1.79416 0.22869 0.22824 0.22868 0.78460 0.86711 0.80431 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0.15322 0.05880 0.14024 0.50921 0.22379 0.50953 0.22425 0.51419 0.24592 0.51423 0.24675 0.51449 0.24695 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl S P O C C C C C C H H H H H -0.102720 -0.131882 -0.098393 0.447479 -0.457008 0.352489 -0.331715 -0.326561 -0.186128 -0.186275 -0.229982 0.266996 0.266222 0.239897 0.239021 0.238563 0.00000 -1.59580134e+00 1.33325457e-01 7.85403962e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0561 0.3389 0.1996 4.0751 -90.8419 -91.6437 -95.3775 -1.5210 -1.6774 -5.2987 1.7792 0.9773 -2.7565 -1.5210 -1.6774 -5.2987 -274.3276 30.3192 -51.4365 -87.0734 16.4684 -9.9979 -78.7109 11.3608 -19.3141 8.2680 -3204.2963 -764.4419 -716.5324 140.1004 -133.3349 165.4210 76.7875 -101.2636 80.9588 -673.1162 -681.4278 -239.3952 13.4744 -30.3639 58.0667 0 -1965.5725062 3.136E-9 2.508E-5 1.3227664,0.726626,-2.0493924,-1.1308158,-1.2470977,-3.9394632 C01 [X(C6H5Cl2O1P1S1)] -1.5958013 0.1333255 0.0785404 @ 0.000020030 -0.000007845 -0.000009108 -0.000000998 0.000041865 0.000008848 0.000003145 0.000028315 -0.000065437 -0.000036197 -0.000049903 0.000080240 0.000063812 0.000015887 0.000023425 -0.000066002 0.000006706 -0.000006055 0.000012918 -0.000005167 -0.000005595 0.000035565 -0.000005090 -0.000003872 0.000005563 0.000000776 -0.000006871 -0.000029166 0.000003922 -0.000007388 -0.000004775 -0.000016012 0.000009438 0.000002635 0.000003769 0.000001008 -0.000001209 -0.000002516 -0.000002292 -0.000002219 -0.000001131 -0.000002872 0.000001329 -0.000009625 -0.000005309 -0.000004429 -0.000003950 -0.000008160 222.00836099999992 AuxInfo=1/0/N:11,9,10,7,8,6,1,5,4,3;2/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1;/rA:16ClCl0S1POC3C3C3C3C3C3HHHHH/rB:;;s1s3;s4;s5;s6;s6;s7;s8;s9s10;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000292336 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H5Cl2OPS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.00836099999992 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,1,5,4,3;2/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1;/rA:16ClCl0S1POC3C3C3C3C3C3HHHHH/rB:;;s1s3;s4;s5;s6;s6;s7;s8;s9s10;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32326.inp" -scrdir="/scratch/" chk=000292336-Freq.chk nprocshared=4 mem=3GB #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 000292336 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 32 31 16 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 0 0 0 0 0 0 0 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 (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| 0.000271 0.000068 0.026884 0.009008 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.983662e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 958.7254392344 152 332 152 57 57 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.00836099999992 AuxInfo=1/0/N:11,9,10,7,8,6,1,5,4,3;2/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1;/rA:16ClCl0S1POC3C3C3C3C3C3HHHHH/rB:;;s1s3;s4;s5;s6;s6;s7;s8;s9s10;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.500480 0.000000 3.659813 3.645472 0.000000 2.231042 2.272962 2.034437 0.000000 2.946175 3.154660 3.301807 1.758586 0.000000 4.361736 3.724727 3.831443 2.783039 1.429875 0.000000 5.178916 3.841370 4.958841 3.704715 2.433029 1.411861 0.000000 5.205235 4.802319 3.855409 3.522982 2.459023 1.412477 2.473551 0.000000 6.559208 5.003518 5.901773 4.953803 3.720327 2.426712 1.411879 2.840234 0.000000 6.579505 5.766501 5.015697 4.819007 3.736992 2.426496 2.839260 1.411867 2.454280 0.000000 7.159221 5.852207 5.925617 5.411161 4.226534 2.799271 2.452084 2.452640 1.415650 1.415644 0.000000 4.947157 3.435155 5.331581 3.762855 2.640370 2.172501 1.093780 3.454214 2.194881 3.932723 3.454349 0.000000 5.004140 5.145259 3.380163 3.453229 2.690056 2.178324 3.457728 1.094150 3.934187 2.190938 3.452463 4.344769 0.000000 7.314301 5.489572 6.845287 5.791920 4.600677 3.421223 2.172134 3.935123 1.094893 3.446630 2.181717 2.528834 5.029067 0.000000 7.346995 6.687217 5.451574 5.587477 4.624829 3.421175 3.934188 2.171960 3.446473 1.094933 2.181441 5.027642 2.522116 4.351533 0.000000 8.253936 6.817841 6.882450 6.478346 5.321359 3.894361 3.442465 3.442692 2.179389 2.179122 1.095090 4.361221 4.357692 2.511785 2.510931 0.000000 C6H5Cl2OPS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.00836099999992 AuxInfo=1/0/N:11,9,10,7,8,6,1,5,4,3;2/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1;/rA:16ClCl0S1POC3C3C3C3C3C3HHHHH/rB:;;s1s3;s4;s5;s6;s6;s7;s8;s9s10;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.9770002 0.3771849 0.3474085 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= 4278 NPrTT= 19943 LenC2= 3710 LenP2D= 11505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.02D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1965.27892702632 -1964.48613005523 0.792796971093 -1965.41760421148 -0.931474156249 -1965.51253989329 -0.094935681811 -1965.53409073303 -0.021550839743 -1965.56642405176 -0.032333318723 -1965.57184127873 -0.005417226974 -1965.57250753763 -0.000666258898 -1965.57263398697 -0.000126449346 -1965.57264383994 -0.000009852969 -1965.57264594398 -0.000002104036 -1965.57255423694 0.000091707036 -1965.57255477419 -0.000000537248 -1965.57255434887 0.000000425320 -1965.57255491850 -0.000000569627 -1965.57255495493 -0.000000036433 -1965.57255495557 -0.000000000641 -1965.57255495585 -0.000000000281 -1965.57255495589 -0.000000000042 -1965.57255495589 0.000000000003 -1965.57255496 20 1.959269769610e+03 -6.573677426090e+03 1.690109662290e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491680. IVT= 89962 IEndB= 89962 NGot= 402653184 MDV= 334952217 LenX= 334952217 LenY= 334928672 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= 11628 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69406820. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.06D-14 1.96D-09 XBig12= 7.11D+02 2.09D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.06D-14 1.96D-09 XBig12= 3.10D+02 3.58D+00. 48 vectors produced by pass 2 Test12= 1.06D-14 1.96D-09 XBig12= 3.23D+00 3.46D-01. 48 vectors produced by pass 3 Test12= 1.06D-14 1.96D-09 XBig12= 7.68D-03 1.26D-02. 44 vectors produced by pass 4 Test12= 1.06D-14 1.96D-09 XBig12= 2.48D-06 2.30D-04. 10 vectors produced by pass 5 Test12= 1.06D-14 1.96D-09 XBig12= 2.30D-10 1.67D-06. 3 vectors produced by pass 6 Test12= 1.06D-14 1.96D-09 XBig12= 3.39D-14 3.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 249 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.381 0.360 142.985 11.402 5.121 90.723 370.690 16.111 405.539 42.337 38.909 223.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT444.500S 2018-04-10T04:02:31.000+02:00 -100.72861 -100.72170 -88.11584 -76.53341 -18.84495 -9.99715 -9.93775 -9.93681 -9.93567 -9.93526 -9.93429 -9.20656 -9.19958 -7.71623 -7.03293 -7.02523 -7.01865 -7.01840 -7.01223 -7.01173 -6.50336 -5.74251 -5.72921 -5.72858 -4.71999 -4.71940 -4.71916 -0.99800 -0.80855 -0.79222 -0.75797 -0.71772 -0.70665 -0.69672 -0.60073 -0.57986 -0.54481 -0.49281 -0.46302 -0.44433 -0.43191 -0.41810 -0.40613 -0.40112 -0.38049 -0.34998 -0.34131 -0.33562 -0.30692 -0.30335 -0.30085 -0.29322 -0.28770 -0.26179 -0.25549 -0.25300 -0.24707 -0.17770 -0.11180 -0.08661 -0.06537 -0.05867 -0.01681 0.06412 0.08013 0.11100 0.12080 0.13040 0.13366 0.13545 0.18732 0.19987 0.24545 0.24680 0.24913 0.28196 0.29881 0.30995 0.33007 0.33232 0.35113 0.35438 0.36058 0.36470 0.37420 0.37984 0.39284 0.40519 0.41992 0.43252 0.43959 0.45842 0.46981 0.49184 0.53389 0.54905 0.55806 0.57949 0.58230 0.59248 0.60401 0.61354 0.63821 0.64473 0.65926 0.67469 0.69613 0.70813 0.71259 0.72956 0.80038 0.84273 0.85448 0.87987 0.90929 0.91979 0.93702 0.95625 1.02123 1.07803 1.14151 1.20326 1.28431 1.45250 1.64511 4.49271 4.52449 4.59440 5.07473 5.08990 5.14759 5.82082 5.85059 5.86444 5.86655 5.87826 5.90667 6.14223 7.23377 8.53992 8.57381 22.23789 22.48574 22.52792 22.59664 22.63266 22.73658 41.47808 166.49588 191.41340 217.39548 217.43781 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl S P O C C C C C C H H H H H -0.102722 -0.131906 -0.098470 0.447623 -0.456961 0.352240 -0.331567 -0.326545 -0.186095 -0.186323 -0.229957 0.267024 0.266181 0.239890 0.239040 0.238547 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl S P O C C C C C C -0.102722 -0.131906 -0.098470 0.447623 -0.456961 0.352240 -0.064543 -0.060364 0.053795 0.052717 0.008591 0.00000 1.59484857e+00 1.53473114e-01 5.82005534e-02 1.93381013e+02 3.60231137e-01 1.42985394e+02 1.14015025e+01 5.12058138e+00 9.07231556e+01 -9.9641 -0.0030 -0.0013 0.0001 3.5007 12.4867 22.9913 44.8393 61.6555 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 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 21.6126 44.6023 61.6415 116.6099 126.3274 164.4760 179.1051 189.8170 266.3201 339.4316 389.4967 409.6935 423.5217 449.3038 537.3868 585.0077 607.0263 648.3295 683.9251 771.6535 802.6819 833.9884 921.4601 973.8302 987.7685 997.4767 1017.8234 1075.7274 1128.3563 1174.2379 1181.0654 1307.0880 1383.9377 1439.2194 1462.8308 1588.4247 1592.7810 3139.4400 3150.5767 3163.9313 3175.4277 3182.6704 6.3431 6.1517 9.2829 18.7173 15.3454 11.4843 11.3988 13.1853 10.2743 11.6752 7.1675 3.0201 21.2708 6.5799 4.3264 11.9606 6.6493 15.0837 2.1520 1.6013 7.2666 1.2470 1.4029 1.3764 6.2717 1.3272 2.2186 1.5211 3.1194 1.0576 1.2162 1.3225 9.8933 2.1984 2.1469 6.0032 6.5620 1.0857 1.0897 1.0939 1.0970 1.1000 0.0017 0.0072 0.0208 0.1500 0.1443 0.1830 0.2154 0.2799 0.4294 0.7925 0.6407 0.2987 2.2479 0.7826 0.7361 2.4117 1.4436 3.7355 0.5931 0.5618 2.7585 0.5110 0.7018 0.7691 3.6053 0.7780 1.3542 1.0371 2.3400 0.8592 0.9996 1.3312 11.1642 2.6829 2.7068 8.9241 9.8084 6.3049 6.3731 6.4521 6.5172 6.5652 0.1983 0.1427 0.6070 0.2641 0.1740 4.7863 1.0776 2.2006 3.8333 34.9930 24.8253 2.6377 111.6098 41.8270 10.0887 48.5007 1.5666 59.8266 27.5746 93.5608 35.7521 0.3965 5.0909 0.3240 2.8230 0.3814 9.1024 10.9795 8.6480 0.0364 9.5058 0.0198 2.4502 7.8314 32.4526 0.4389 4.5496 0.1475 10.6661 19.5244 4.9133 7.6177 17 17 16 15 8 6 6 6 6 6 6 1 1 1 1 1 0.00 -0.11 0.02 0.16 0.08 0.04 -0.15 0.07 -0.06 -0.01 0.05 -0.01 0.00 0.13 -0.02 0.00 0.03 -0.01 -0.03 -0.02 -0.21 0.02 0.00 0.22 -0.03 -0.12 -0.20 0.02 -0.09 0.23 -0.01 -0.15 0.02 -0.06 0.00 -0.38 0.05 0.05 0.37 -0.06 -0.16 -0.36 0.04 -0.12 0.40 -0.01 -0.22 0.04 -0.04 -0.02 0.03 0.20 -0.03 -0.09 -0.08 -0.02 0.06 0.00 0.04 -0.02 -0.01 0.16 -0.08 -0.02 0.06 -0.04 -0.15 0.03 0.17 0.10 0.02 -0.18 -0.16 -0.05 0.24 0.08 -0.07 -0.12 -0.05 -0.10 0.09 -0.23 0.07 0.27 0.19 0.04 -0.34 -0.27 -0.08 0.40 0.17 -0.11 -0.24 -0.06 -0.17 0.14 -0.16 0.03 0.12 0.12 -0.01 -0.05 0.27 0.00 -0.10 0.04 -0.03 -0.08 -0.04 -0.10 -0.16 -0.05 -0.04 -0.11 -0.01 -0.02 -0.09 -0.14 -0.01 0.04 -0.06 0.05 0.09 -0.19 0.05 0.23 -0.15 0.08 0.27 0.05 -0.04 -0.21 -0.17 -0.03 0.02 -0.03 0.07 0.11 -0.26 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