Gaussian 09 GINC-KIMIK2070 CBGUSER 000211723 EM64L-G09RevD.01 19-Nov-2017 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 261.7067999999999 0 1 AuxInfo=1/0/N:11,7,15,16,13,12,14,9,6,8,10,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:26ClSS1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s5;s2s3s5;s7;s9;s9;s1s12;s13;s14s15;s6;s7;s7;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9495.inp" -scrdir="/scratch/" chk=000211723.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 000211723 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 35 32 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 5 5 5 6 6 6 7 7 7 9 9 11 11 11 12 12 13 13 14 15 15 16 14 6 10 10 8 8 9 10 7 8 17 11 18 19 12 13 20 21 22 14 23 15 24 16 16 25 26 1.7247 1.8239 1.7749 1.608 1.2022 1.4495 1.4572 1.3947 1.5268 1.5171 1.1211 1.5237 1.111 1.1148 1.4032 1.4033 1.0977 1.0966 1.0984 1.3955 1.0911 1.3982 1.0897 1.3976 1.3981 1.091 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 8 8 9 2 2 2 7 7 8 6 6 6 11 11 18 4 4 5 5 5 12 2 2 3 7 7 7 20 20 21 9 9 14 9 9 15 1 1 12 13 13 16 14 14 15 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 9 10 10 7 8 17 8 17 17 11 18 19 18 19 19 5 6 6 12 13 13 3 5 5 20 21 22 21 22 22 14 23 23 15 24 24 12 16 16 16 25 25 15 26 26 95.4483 120.7438 117.9061 121.35 110.5842 106.2575 108.8022 111.6497 110.3767 109.0462 112.1296 110.6957 108.7792 109.9592 109.6013 105.4473 121.6465 126.9105 111.4401 119.3383 119.0829 121.575 123.9645 108.9407 127.092 112.2615 112.2201 110.7394 107.5622 106.7361 107.0147 117.5299 121.5459 120.9217 119.0873 120.5778 120.3323 118.6988 118.9002 122.4006 120.6728 119.6031 119.724 118.7326 120.5474 120.72 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 10 10 10 6 6 9 9 10 10 8 8 10 10 8 8 9 9 2 2 2 8 8 8 17 17 17 2 2 7 7 17 17 6 6 6 18 18 18 19 19 19 5 5 13 13 5 5 12 12 9 9 23 23 9 9 24 24 1 1 12 12 13 13 25 25 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 10 10 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 8 17 3 5 4 6 4 6 12 13 12 13 2 3 2 3 11 18 19 11 18 19 11 18 19 4 5 4 5 4 5 20 21 22 20 21 22 20 21 22 14 23 14 23 15 24 15 24 1 16 1 16 16 25 16 25 15 26 15 26 14 26 14 26 121.3313 -0.0027 -117.2848 178.9508 -0.4862 -1.6203 178.9612 178.4847 -0.9338 -118.0702 61.2307 61.8211 -118.878 0.9051 -178.5095 -178.9892 1.5962 70.671 -52.5278 -167.9439 -171.2417 65.5595 -49.8566 -49.7772 -172.976 71.6079 -178.9008 0.4801 60.4503 -120.1688 -61.7815 117.5994 -63.5436 57.7494 177.2658 60.0688 -178.6381 -59.1217 175.5447 -63.1622 56.3542 179.7654 -0.8093 0.4825 179.9079 -179.5188 -0.1072 -0.2342 179.1774 179.877 -0.3634 0.4479 -179.7925 -0.1521 179.9043 -179.5652 0.4912 179.755 -0.216 -0.0042 -179.9752 0.2686 -179.7604 -179.7879 0.1831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 156 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 26 26 26 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= 8256 NPrTT= 40266 LenC2= 7186 LenP2D= 22633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.49D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00408 0.00451 0.00540 0.00938 0.01177 0.01367 0.01760 0.02066 0.02078 0.02096 0.02108 0.02113 0.02119 0.02125 0.02136 0.02844 0.03617 0.04372 0.04519 0.04912 0.05503 0.05607 0.05635 0.07918 0.08320 0.12209 0.15139 0.15553 0.16000 0.16000 0.16006 0.16011 0.16016 0.16057 0.16198 0.21181 0.21952 0.22019 0.22637 0.23562 0.24293 0.24981 0.25000 0.25063 0.25212 0.25804 0.26879 0.29368 0.29979 0.30071 0.30523 0.31576 0.32095 0.32517 0.33872 0.33987 0.34095 0.34702 0.34727 0.34821 0.34856 0.36579 0.37670 0.41668 0.41904 0.43239 0.45334 0.45901 0.46030 0.46673 0.49122 0.95629 RFO step: Lambda=-1.37733875D-06. 1 2 3 0.00123360 0.00000171 0.00000000 0.00000141 0.00000099 0.00000099 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.44163 3.59588 3.44678 3.17190 2.36642 2.69892 2.74424 2.67049 2.92223 2.89162 2.08799 2.91170 2.09024 2.09260 2.66938 2.66626 2.08908 2.08984 2.08633 2.65571 2.06440 2.66753 2.06602 2.66171 2.67045 2.06807 2.06638 1.61605 2.09035 2.06330 2.12947 1.96734 1.85352 1.87108 1.95234 1.92067 1.89515 1.96765 1.90514 1.86672 1.92596 1.92413 1.87086 2.16091 2.15359 1.96848 2.07934 2.08558 2.11807 2.14022 1.92237 2.22042 1.94513 1.94164 1.92764 1.88668 1.87906 1.88120 2.05921 2.10997 2.11399 2.07976 2.09641 2.10699 2.07130 2.07773 2.13415 2.10684 2.09178 2.08457 2.06832 2.10239 2.11247 2.11519 -0.02842 -2.05189 3.12968 0.00673 -0.01199 3.10897 3.11778 -0.04445 -2.04076 1.07983 1.11312 -2.04947 0.02039 -3.10149 -3.13331 0.02800 1.14536 -1.00151 -3.02016 -3.05050 1.08581 -0.93284 -0.94228 -3.08915 1.17538 -3.11777 0.04435 1.01236 -2.10870 -1.11063 2.05150 -1.08100 1.02600 3.11430 1.05422 -3.12197 -1.03367 3.11748 -1.05871 1.02960 3.12681 -0.02177 0.00663 3.14123 -3.12318 0.01161 -0.00307 3.13172 3.14071 -0.00437 0.00612 -3.13896 -0.00295 3.14068 -3.13770 0.00593 3.13669 -0.00414 -0.00141 3.14095 0.00513 -3.13723 -3.13849 0.00233 0.00016 0.00022 0.00000 0.00028 0.00029 -0.00018 -0.00004 0.00042 0.00004 0.00008 -0.00004 0.00003 0.00003 -0.00005 0.00007 0.00002 0.00003 0.00007 0.00004 0.00008 0.00000 0.00010 0.00003 0.00007 0.00007 0.00001 0.00003 -0.00002 -0.00014 -0.00001 0.00015 0.00001 0.00001 -0.00003 -0.00005 0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00007 0.00004 0.00007 -0.00006 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00006 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00004 0.00003 -0.00007 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00007 0.00004 0.00009 -0.00008 -0.00008 -0.00001 -0.00009 -0.00003 0.00002 -0.00001 0.00004 0.00001 0.00008 -0.00010 0.00006 -0.00012 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 -0.00004 0.00004 -0.00003 0.00002 -0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00081 0.00030 0.00064 0.00072 0.00037 -0.00041 -0.00010 -0.00024 0.00030 -0.00012 0.00009 0.00010 -0.00004 -0.00011 0.00008 0.00001 -0.00007 0.00000 -0.00005 -0.00016 -0.00002 -0.00004 0.00001 -0.00011 0.00002 -0.00001 -0.00001 -0.00016 -0.00009 -0.00013 0.00022 0.00018 -0.00017 -0.00004 -0.00022 0.00018 0.00006 -0.00012 0.00007 -0.00047 0.00010 0.00004 0.00039 0.00006 -0.00047 0.00045 0.00009 -0.00004 -0.00006 -0.00025 0.00005 0.00024 -0.00027 -0.00004 -0.00001 0.00008 0.00016 0.00010 -0.00004 -0.00004 0.00008 0.00000 -0.00002 0.00002 -0.00011 -0.00007 0.00018 0.00006 0.00002 -0.00008 -0.00014 0.00006 0.00007 0.00218 0.00246 0.00249 0.00118 -0.00260 -0.00220 0.00028 -0.00261 -0.00013 0.00010 -0.00030 0.00053 0.00012 0.00209 -0.00191 0.00167 -0.00233 -0.00099 -0.00108 -0.00133 -0.00123 -0.00133 -0.00158 -0.00118 -0.00128 -0.00152 0.00070 -0.00178 0.00072 -0.00176 0.00060 -0.00188 0.00012 0.00001 0.00010 0.00020 0.00010 0.00019 0.00077 0.00067 0.00076 -0.00013 -0.00018 0.00028 0.00023 0.00010 0.00028 -0.00032 -0.00013 -0.00007 -0.00014 -0.00002 -0.00008 0.00020 0.00004 0.00002 -0.00015 -0.00003 0.00005 0.00003 0.00011 -0.00006 -0.00014 0.00010 0.00002 0.00002 0.00089 -0.00061 -0.00016 0.00007 -0.00032 0.00006 0.00098 -0.00029 0.00024 -0.00023 -0.00001 0.00010 -0.00003 0.00005 0.00003 0.00016 0.00016 0.00013 0.00024 0.00001 0.00022 0.00006 0.00018 0.00012 0.00004 0.00009 -0.00001 -0.00031 0.00007 0.00023 -0.00029 -0.00002 -0.00036 0.00034 0.00017 0.00013 0.00019 -0.00001 0.00020 -0.00003 -0.00011 -0.00025 0.00008 0.00000 -0.00008 0.00007 -0.00011 0.00002 0.00015 0.00004 -0.00017 0.00012 -0.00006 -0.00005 -0.00004 -0.00002 0.00004 0.00011 0.00005 -0.00016 0.00000 -0.00007 0.00007 0.00012 0.00009 -0.00021 -0.00006 0.00000 0.00006 0.00014 -0.00012 -0.00002 0.00071 0.00048 0.00051 -0.00033 -0.00078 0.00034 0.00043 -0.00065 -0.00056 0.00155 0.00036 0.00257 0.00138 0.00093 0.00045 -0.00008 -0.00057 0.00083 0.00075 0.00094 0.00084 0.00076 0.00095 0.00135 0.00127 0.00147 0.00002 -0.00008 0.00018 0.00009 -0.00035 -0.00044 -0.00016 -0.00017 -0.00018 -0.00007 -0.00007 -0.00009 -0.00047 -0.00047 -0.00049 -0.00052 -0.00038 0.00070 0.00083 0.00041 0.00056 -0.00081 -0.00065 -0.00013 -0.00009 -0.00026 -0.00023 0.00032 0.00025 0.00016 0.00010 -0.00034 0.00001 -0.00038 -0.00003 0.00026 -0.00009 0.00032 -0.00003 0.00082 0.00119 0.00002 0.00056 0.00045 -0.00073 -0.00003 0.00075 0.00001 0.00012 -0.00014 0.00009 0.00006 -0.00015 0.00013 0.00003 0.00009 0.00016 0.00009 0.00008 -0.00002 0.00018 0.00007 0.00007 0.00013 0.00002 0.00007 -0.00017 -0.00041 -0.00006 0.00045 -0.00011 -0.00019 -0.00040 0.00012 0.00036 0.00019 0.00006 0.00006 -0.00027 0.00007 -0.00007 0.00014 0.00014 -0.00047 0.00037 0.00016 -0.00015 -0.00004 -0.00010 0.00009 0.00007 -0.00014 -0.00009 -0.00006 0.00004 0.00014 0.00014 0.00007 0.00001 -0.00008 0.00000 -0.00009 0.00009 0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00006 0.00006 0.00289 0.00294 0.00299 0.00086 -0.00338 -0.00186 0.00071 -0.00326 -0.00068 0.00165 0.00005 0.00310 0.00151 0.00301 -0.00147 0.00158 -0.00290 -0.00016 -0.00034 -0.00039 -0.00039 -0.00057 -0.00062 0.00017 0.00000 -0.00006 0.00071 -0.00186 0.00090 -0.00167 0.00025 -0.00232 -0.00004 -0.00015 -0.00008 0.00013 0.00002 0.00009 0.00031 0.00020 0.00027 -0.00065 -0.00057 0.00098 0.00106 0.00050 0.00085 -0.00113 -0.00078 -0.00020 -0.00023 -0.00028 -0.00031 0.00052 0.00030 0.00017 -0.00005 -0.00038 0.00006 -0.00035 0.00008 0.00020 -0.00023 0.00042 -0.00001 3.44245 3.59707 3.44680 3.17246 2.36687 2.69819 2.74421 2.67124 2.92224 2.89174 2.08785 2.91179 2.09029 2.09246 2.66951 2.66629 2.08916 2.09001 2.08641 2.65579 2.06438 2.66771 2.06609 2.66178 2.67058 2.06809 2.06646 1.61588 2.08995 2.06324 2.12992 1.96723 1.85333 1.87068 1.95246 1.92103 1.89534 1.96771 1.90521 1.86645 1.92603 1.92406 1.87100 2.16106 2.15313 1.96885 2.07950 2.08543 2.11803 2.14012 1.92247 2.22049 1.94498 1.94155 1.92758 1.88672 1.87920 1.88134 2.05928 2.10998 2.11391 2.07977 2.09633 2.10708 2.07131 2.07775 2.13412 2.10684 2.09180 2.08454 2.06832 2.10234 2.11253 2.11808 -0.02549 -2.04889 3.13053 0.00335 -0.01385 3.10968 3.11452 -0.04513 -2.03911 1.07989 1.11622 -2.04796 0.02340 -3.10295 -3.13173 0.02510 1.14520 -1.00185 -3.02056 -3.05089 1.08524 -0.93346 -0.94210 -3.08915 1.17532 -3.11706 0.04250 1.01326 -2.11037 -1.11038 2.04918 -1.08104 1.02584 3.11422 1.05435 -3.12195 -1.03357 3.11779 -1.05851 1.02987 3.12617 -0.02234 0.00761 -3.14090 -3.12268 0.01245 -0.00420 3.13093 3.14050 -0.00460 0.00584 -3.13927 -0.00243 3.14098 -3.13752 0.00589 3.13631 -0.00408 -0.00175 3.14104 0.00533 -3.13747 -3.13807 0.00232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000418 0.000070 0.005863 0.001233 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.069502e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 5 5 5 6 6 6 7 7 7 9 9 11 11 11 12 12 13 13 14 15 15 16 14 6 10 10 8 8 9 10 7 8 17 11 18 19 12 13 20 21 22 14 23 15 24 16 16 25 26 1.8212 1.9029 1.824 1.6785 1.2523 1.4282 1.4522 1.4132 1.5464 1.5302 1.1049 1.5408 1.1061 1.1074 1.4126 1.4109 1.1055 1.1059 1.104 1.4053 1.0924 1.4116 1.0933 1.4085 1.4131 1.0944 1.0935 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 8 8 9 2 2 2 7 7 8 6 6 6 11 11 18 4 4 5 5 5 12 2 2 3 7 7 7 20 20 21 9 9 14 9 9 15 1 1 12 13 13 16 14 14 15 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 9 10 10 7 8 17 8 17 17 11 18 19 18 19 19 5 6 6 12 13 13 3 5 5 20 21 22 21 22 22 14 23 23 15 24 24 12 16 16 16 25 25 15 26 26 92.5928 119.7684 118.2185 122.0095 112.7202 106.1987 107.2048 111.8607 110.0465 108.5839 112.7379 109.1567 106.9552 110.3496 110.2448 107.1921 123.8113 123.3918 112.7857 119.1374 119.4949 121.3565 122.6256 110.144 127.2205 111.4476 111.248 110.4457 108.0989 107.6621 107.7849 117.9838 120.8922 121.1227 119.1617 120.1157 120.7215 118.6767 119.0452 122.2778 120.713 119.8499 119.4369 118.5059 120.4583 121.0358 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 10 10 10 6 6 9 9 10 10 8 8 10 10 8 8 9 9 2 2 2 8 8 8 17 17 17 2 2 7 7 17 17 6 6 6 18 18 18 19 19 19 5 5 13 13 5 5 12 12 9 9 23 23 9 9 24 24 1 1 12 12 13 13 25 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 10 10 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 8 17 3 5 4 6 4 6 12 13 12 13 2 3 2 3 11 18 19 11 18 19 11 18 19 4 5 4 5 4 5 20 21 22 20 21 22 20 21 22 14 23 14 23 15 24 15 24 1 16 1 16 16 25 16 25 15 26 15 26 14 26 14 121.1916 -1.6286 -117.5645 179.3173 0.3856 -0.6868 178.1309 178.6355 -2.5468 -116.9268 61.8698 63.7774 -117.426 1.168 -177.7022 -179.5257 1.6041 65.6245 -57.3824 -173.0426 -174.7806 62.2124 -53.4478 -53.9885 -176.9955 67.3444 -178.6352 2.5413 58.0039 -120.8196 -63.6342 117.5423 -61.9368 58.7852 178.4363 60.4022 -178.8758 -59.2247 178.6185 -60.6595 58.9916 179.1533 -1.2473 0.3799 -180.0208 -178.9452 0.665 -0.1761 179.4341 179.9493 -0.2505 0.3508 -179.8489 -0.169 179.9478 -179.7768 0.34 179.7189 -0.2371 -0.0806 179.9633 0.2939 -179.7503 -179.8224 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.7067999999999 AuxInfo=1/0/N:11,7,15,16,13,12,14,9,6,8,10,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:26ClSS1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s5;s2s3s5;s7;s9;s9;s1s12;s13;s14s15;s6;s7;s7;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.268758 0.000000 5.332990 2.987494 0.000000 6.286587 3.862210 4.997653 0.000000 5.157057 2.588955 2.690045 2.318451 0.000000 7.399515 1.823892 4.244969 2.436751 2.451622 0.000000 7.927209 2.759657 5.275755 3.073399 3.545687 1.526773 0.000000 6.193536 2.679085 3.978801 1.202233 1.449538 1.517109 2.518284 0.000000 3.981413 3.999009 3.123102 2.834674 1.457183 3.828323 4.808085 2.526677 0.000000 5.652781 1.774906 1.608032 3.543809 1.394748 2.663008 3.766697 2.436992 2.486661 0.000000 9.340174 3.291041 6.157593 4.460713 4.832037 2.530920 1.523742 3.872088 6.190975 4.757465 0.000000 2.689457 4.727213 3.299382 3.870962 2.469051 4.775247 5.497390 3.579118 1.403242 3.126980 6.899990 0.000000 4.507988 4.932173 4.123179 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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|V|V|V|V|V|V|V -100.71346 -88.12090 -88.06123 -18.78682 -14.08353 -10.04502 -10.01453 -9.97368 -9.97262 -9.96967 -9.93240 -9.92788 -9.92723 -9.92719 -9.92674 -9.90100 -9.19465 -7.72491 -7.66612 -7.01999 -7.00653 -7.00591 -5.74759 -5.74234 -5.73458 -5.68862 -5.68337 -5.67606 -1.02756 -0.92931 -0.84199 -0.80729 -0.77757 -0.75373 -0.71575 -0.69682 -0.68220 -0.64472 -0.60198 -0.59063 -0.56594 -0.55666 -0.52356 -0.48258 -0.46678 -0.45628 -0.44764 -0.43127 -0.41677 -0.41113 -0.40489 -0.39842 -0.38441 -0.36923 -0.36181 -0.35906 -0.35277 -0.34470 -0.34202 -0.33814 -0.32945 -0.30988 -0.30684 -0.27946 -0.26683 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6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22405 0.97436 1.00991 1.08804 0.92598 1.79705 1.79829 1.79363 0.22732 0.22749 0.22783 0.85615 0.86889 0.81007 0.81614 0.85674 0.76130 0.74108 1.22728 0.97846 1.00680 1.08824 0.85070 1.79246 1.79499 1.80869 0.21114 0.21109 0.20887 0.63162 0.66165 0.83582 0.34529 0.41709 0.83035 0.74103 1.22738 0.97729 1.00859 1.07569 0.84303 1.80332 1.79781 1.79669 0.21035 0.21169 0.21198 0.76076 0.68380 0.66478 0.62544 0.47632 0.66481 1.13245 0.85918 0.97725 0.83394 1.30511 1.09036 1.01335 0.38832 0.20504 0.33184 1.15924 0.83092 0.82447 0.73776 0.96890 0.98731 1.12044 0.16366 0.03386 0.41054 1.17428 0.81398 0.71244 0.78479 0.90305 0.82648 0.92255 0.13362 0.10946 0.24485 1.17428 0.81427 0.72571 0.59313 0.86795 0.94035 0.85528 0.03505 0.21876 0.10535 1.17452 0.81388 0.79530 0.19682 0.89006 0.85950 0.74821 0.08428 0.04048 0.12860 1.17436 0.81406 0.76357 0.30920 0.78691 0.90137 0.89033 -0.14380 0.01700 -0.04826 1.17445 0.81407 0.78524 0.63432 0.91542 0.89208 0.78445 0.20645 0.17355 0.28386 1.17421 0.81435 0.72533 0.68225 0.86776 0.92876 0.92943 0.12695 0.21400 0.22546 1.17434 0.81399 0.75408 0.51078 0.90306 0.87523 0.85615 0.03061 0.22310 0.17836 1.17435 0.81404 0.75550 0.53182 0.92417 0.85299 0.85333 0.09092 0.16530 0.20551 1.17437 0.81397 0.75539 0.60295 0.90475 0.86715 0.82890 -0.01013 0.08440 0.08124 1.17438 0.81412 0.75737 0.51368 0.91256 0.85926 0.84958 -0.01417 0.18290 0.13466 1.17436 0.81407 0.75418 0.52404 0.94363 0.84096 0.84366 0.16512 0.08074 0.09312 0.49831 0.19286 0.50855 0.25752 0.50702 0.24900 0.51247 0.25547 0.51339 0.26924 0.51226 0.25334 0.50930 0.20015 0.51445 0.23008 0.51611 0.24446 0.51312 0.22625 2.0210 -2.3937 0.1585 3.1368 -99.6739 -125.3360 -114.5514 3.3007 -4.9877 -8.5439 13.5133 -12.1489 -1.3643 3.3007 -4.9877 -8.5439 25.9129 -85.1921 -12.2436 -21.6288 -63.7486 3.0466 6.2048 -37.1648 -2.7171 0.8959 -5023.9975 -1393.3087 -824.5045 -2.2921 -341.2148 -45.8980 -101.8240 -283.7071 -80.7354 -1098.8030 -1032.7823 -349.1850 -47.2657 -106.9111 -26.8039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.7067999999999 AuxInfo=1/0/N:11,7,15,16,13,12,14,9,6,8,10,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:26ClSS1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s5;s2s3s5;s7;s9;s9;s1s12;s13;s14s15;s6;s7;s7;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.426544 0.000000 5.485234 3.073336 0.000000 6.361379 3.976918 5.128280 0.000000 5.250679 2.664425 2.771993 2.366084 0.000000 7.474484 1.902857 4.348578 2.453318 2.464547 0.000000 7.980146 2.878393 5.420609 3.061978 3.577819 1.546378 0.000000 6.245892 2.754429 4.045379 1.252255 1.428207 1.530180 2.548505 0.000000 4.092855 4.070343 3.200138 2.854571 1.452189 3.827754 4.816260 2.491609 0.000000 5.772515 1.823958 1.678499 3.609115 1.413162 2.694754 3.836221 2.438327 2.506279 0.000000 9.389624 3.364175 6.284521 4.488652 4.872400 2.570455 1.540803 3.925425 6.213462 4.816344 0.000000 2.783573 4.808045 3.392847 3.875121 2.470185 4.773378 5.497512 3.544274 1.412572 3.161995 6.904980 0.000000 4.627654 5.005876 4.184821 3.099469 2.473280 4.542398 5.652074 3.125046 1.410922 3.561744 7.040626 2.461758 0.000000 1.821234 6.180942 4.474610 4.819128 3.744360 6.074707 6.789734 4.732920 2.415222 4.482267 8.239302 1.405343 2.806423 0.000000 4.103114 6.345947 5.106188 4.241754 3.761637 5.909106 6.923194 4.445245 2.433985 4.782529 8.360788 2.833933 1.411598 2.425027 0.000000 2.791355 6.860982 5.241084 4.998059 4.272992 6.579196 7.433992 5.125019 2.820907 5.171670 8.908661 2.464358 2.455037 1.408518 1.413141 0.000000 8.328035 2.466878 4.994741 2.798220 3.168178 1.104915 2.187119 2.154049 4.458402 3.400020 2.777787 5.577931 4.896176 6.811437 6.285125 7.139086 0.000000 7.347065 3.031112 5.163961 3.373437 3.526332 2.176542 1.106105 2.805534 4.653492 3.722287 2.186977 5.058099 5.689481 6.354775 6.869853 7.172171 3.093633 0.000000 8.138373 3.830892 6.184773 2.726608 3.966493 2.148552 1.107358 2.701134 5.014119 4.547920 2.186579 5.734592 5.673681 6.909901 6.868903 7.430585 2.531028 1.781512 0.000000 9.466725 2.957527 5.881279 5.094271 4.972032 2.859630 2.200418 4.297303 6.374752 4.597247 1.105491 6.998346 7.305719 8.382206 8.646314 9.138359 3.147668 2.550983 3.113853 0.000000 10.091652 3.770764 6.793518 4.683755 5.288784 2.832090 2.198211 4.223664 6.637940 5.285138 1.105896 7.499061 7.286973 8.807327 8.639361 9.337824 2.586573 3.112344 2.548899 1.790171 0.000000 9.873327 4.348647 7.153929 5.138256 5.705140 3.524952 2.186648 4.727780 6.971229 5.715453 1.104038 7.540760 7.838527 8.843873 9.103616 9.569757 3.791546 2.527653 2.525206 1.783710 1.785433 0.000000 2.920132 4.561104 3.191233 4.263169 2.700993 4.734292 5.263683 3.753578 2.184799 3.054270 6.589766 1.092433 3.452653 2.180700 3.926365 3.454029 5.673334 4.643426 5.629172 6.583960 7.311475 7.152074 0.000000 5.720893 4.910832 4.557019 2.915622 2.693359 4.297335 5.529114 3.006702 2.175760 3.743298 6.822693 3.448385 1.093293 3.899674 2.182825 3.448081 4.405884 5.777948 5.501736 7.135016 6.905375 7.681164 4.351283 0.000000 4.962602 7.157073 6.001557 4.842458 4.644490 6.627531 7.686721 5.182040 3.427488 5.671407 9.099983 3.928303 2.174412 3.417747 1.094375 2.171344 6.860718 7.736399 7.550814 9.436323 9.277653 9.861146 5.020735 2.514850 0.000000 2.920201 7.947566 6.195340 5.985371 5.366413 7.660396 8.483950 6.192034 3.914333 6.240117 9.972186 3.449947 3.450121 2.177408 2.187704 1.093483 8.206079 8.200123 8.436281 10.217226 10.402994 10.607253 4.350712 4.358721 2.514812 0.000000 0.6610107 0.2128320 0.1934470 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= 194 194 195 195 195 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8256 NPrTT= 40266 LenC2= 7154 LenP2D= 22483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.17D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 195 195 195 195 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1810.03492005848 -1809.87451794399 0.160402114499 -1810.21378046203 -0.339262518048 -1810.26187334964 -0.048092887605 -1810.35099427461 -0.089120924967 -1810.35634938206 -0.005355107452 -1810.35754304625 -0.001193664194 -1810.35774750268 -0.000204456433 -1810.35776015237 -0.000012649685 -1810.35776215081 -0.000001998443 -1810.35788056091 -0.000118410100 -1810.35788061841 -0.000000057492 -1810.35788053294 0.000000085462 -1810.35788085465 -0.000000321708 -1810.35788088069 -0.000000026036 -1810.35788088149 -0.000000000804 -1810.35788088167 -0.000000000180 -1810.35788088163 0.000000000040 -1810.35788088165 -0.000000000021 -1810.35788088 19 1.805215908265e+03 -7.076635206710e+03 2.060479507945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.95131093e-01 -9.41737189e-01 6.23559059e-02 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 17 16 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.025465325 0.021985073 -0.030668622 0.022842249 0.030069595 0.013606552 -0.031261227 0.046548049 0.014057803 -0.008885796 -0.070024159 -0.021014757 -0.004689229 -0.010769861 -0.005243303 0.004845846 -0.017639024 0.003557719 0.001472437 -0.011330249 -0.015129163 -0.006575517 0.060984003 0.021648217 0.014751783 -0.000189285 0.001786195 0.014385791 -0.033315216 -0.010291678 0.007511638 0.002623643 -0.003455901 0.005693065 0.000952135 0.000399862 0.006761153 -0.001858892 0.003627486 0.013094663 -0.010955599 0.015232561 -0.003961786 -0.007800026 0.006061205 -0.006047101 -0.003516819 0.001587201 -0.004863063 0.003348948 -0.007947296 -0.000848482 -0.000233910 0.003971461 -0.000025981 0.002701733 0.003709545 -0.000676382 0.005172358 0.002039472 0.001136837 -0.004322057 0.004614945 0.001752593 -0.000571137 -0.003747427 0.000784496 0.000257614 -0.000225985 0.002177212 -0.000372677 0.001444006 -0.001302900 -0.001697160 0.001211411 -0.002606974 -0.000047082 -0.000831511 0.070024159 0.016133271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1810.37507451789 -1810.37515904480 -0.000084526904 -1810.37514795018 0.000011094620 -1810.37516219870 -0.000014248520 -1810.37516239862 -0.000000199924 -1810.37516252848 -0.000000129857 -1810.37516252955 -0.000000001068 -1810.37516253012 -0.000000000574 -1810.37516253013 -0.000000000010 -1810.37516253018 -0.000000000054 -1810.37516253 10 1.804259933555e+03 -7.030159249056e+03 2.037786652227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 V V V V V V V -100.711611 -88.128357 -88.069442 -18.785548 -14.096211 -10.047709 -10.027140 -9.982220 -9.980194 -9.974668 -9.939390 -9.935920 -9.934653 -9.934168 -9.928855 -9.905032 -9.190628 -7.729571 -7.671360 -7.016484 -7.002620 -7.002245 -5.752270 -5.747759 -5.739493 -5.694562 -5.688821 -5.681468 -1.001961 -0.926564 -0.826207 -0.792794 -0.768058 -0.743233 -0.713079 -0.693393 -0.684883 -0.641411 -0.603923 -0.594718 -0.568875 -0.556383 -0.521802 -0.480006 -0.462676 -0.456401 -0.445452 -0.425568 -0.415807 -0.408057 -0.401997 -0.398448 -0.382748 -0.363353 -0.358803 -0.357397 -0.348675 -0.344327 -0.339623 -0.337571 -0.328586 -0.310766 -0.302269 -0.277661 -0.266681 -0.252250 -0.244484 -0.233710 -0.225470 -0.203871 -0.109189 -0.076708 -0.061031 -0.049017 -0.034170 -0.023233 -0.000972 0.062481 0.067896 0.081279 0.088998 0.095240 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22.529094 22.540617 22.597037 22.616628 22.632819 22.654134 22.749040 31.477597 41.525640 191.559439 191.737623 217.706245 137.016875 121.095867 121.096001 29.116600 22.044434 15.956017 15.958044 15.956385 15.956347 15.956041 15.953697 15.954935 15.955446 15.954824 15.958285 15.957318 21.398090 18.392389 18.391309 20.478944 20.497600 20.497662 17.453580 17.459752 17.472053 17.450248 17.462065 17.470611 2.448870 2.117825 1.799892 1.973075 2.057054 1.960674 1.650596 1.816685 2.039320 2.041261 1.653143 1.868768 1.627419 1.403522 1.608783 1.286980 1.295647 1.637505 1.268500 1.367556 1.517859 1.758279 1.678385 1.806075 1.357985 1.199680 1.478555 1.697575 1.594762 1.704258 1.589913 1.577432 1.247229 1.391876 1.737027 2.392118 1.541057 2.244741 1.782818 1.763591 1.896212 1.938047 2.016109 1.637681 1.523852 2.125603 2.165749 2.601780 2.474211 2.034965 1.809288 1.501443 1.495989 1.439380 1.192386 1.227249 1.684446 1.261301 1.260087 1.481335 1.481855 1.440309 1.414324 1.170530 1.404349 1.661900 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495.304103 561.926342 1.804259933555D+03 PT1492S 2017-11-19T07:37:20.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S S O N C C C C C C C C C C C H H H H H H H H H H -0.007053 0.358372 0.219256 -0.136855 -0.237080 -0.625495 -0.330127 0.268333 0.535247 -0.663898 -0.688493 -0.319702 -0.367947 -0.102994 -0.184333 -0.233881 0.308833 0.233931 0.243981 0.232059 0.217372 0.234400 0.290548 0.255472 0.239430 0.260624 0.00000 -10.04771 -10.02714 -9.98222 -9.98019 -9.97467 -9.93939 -9.93592 -9.93465 -9.93417 -9.92886 -9.90503 -9.19063 -7.72957 -7.67136 -7.01648 -7.00262 -7.00225 -5.75227 -5.74776 -5.73949 -5.69456 -5.68882 -5.68147 -1.00196 -0.92656 -0.82621 -0.79279 -0.76806 -0.74323 -0.71308 -0.69339 -0.68488 -0.64141 -0.60392 -0.59472 -0.56887 -0.55638 -0.52180 -0.48001 -0.46268 -0.45640 -0.44545 -0.42557 -0.41581 -0.40806 -0.40200 -0.39845 -0.38275 -0.36335 -0.35880 -0.35740 -0.34867 -0.34433 -0.33962 -0.33757 -0.32859 -0.31077 -0.30227 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0.16782 0.35429 -1.18402 2.07761 -0.04832 0.00216 -0.02648 0.01980 -0.03465 -0.03705 0.01287 -0.00224 -0.10357 -0.03752 0.00309 -0.00581 -0.27960 -0.10291 0.02570 0.00801 -0.14304 -0.07883 0.03256 -0.01452 -0.01677 0.00739 0.03252 -0.07084 -0.03803 -0.00477 0.00177 0.00142 -0.05722 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22402 0.97467 1.01025 1.08940 0.92922 1.79677 1.79807 1.79262 0.22774 0.22786 0.22830 0.84769 0.86177 0.79220 0.84583 0.88071 0.77960 0.74112 1.22723 0.97923 1.00654 1.09372 0.86524 1.79120 1.79463 1.80799 0.21164 0.21138 0.20925 0.61024 0.65282 0.82287 0.36378 0.46085 0.83714 0.74106 1.22732 0.97796 1.00841 1.08184 0.85675 1.80276 1.79618 1.79650 0.21051 0.21193 0.21220 0.75187 0.66253 0.65828 0.65611 0.50084 0.68175 1.13255 0.85910 0.98016 0.85873 1.30883 1.05047 1.00949 0.40839 0.22403 0.34672 1.15924 0.83093 0.82513 0.74039 0.97469 0.98432 1.11683 0.13785 0.03290 0.40035 1.17439 0.81396 0.71474 0.78943 0.89256 0.79443 0.91791 0.11899 0.14131 0.22779 1.17430 0.81427 0.72699 0.60075 0.86347 0.94082 0.84977 0.04256 0.19700 0.10906 1.17457 0.81394 0.79436 0.22415 0.88375 0.84727 0.74024 0.08917 0.02993 0.13855 1.17437 0.81407 0.76289 0.31664 0.78558 0.89892 0.88980 -0.13977 0.02030 -0.04363 1.17462 0.81408 0.77801 0.67835 0.88584 0.86116 0.75951 0.20226 0.16676 0.28180 1.17424 0.81437 0.72434 0.69194 0.86047 0.92255 0.92567 0.12914 0.21121 0.22395 1.17436 0.81401 0.75540 0.52097 0.89772 0.87238 0.85309 0.02857 0.22066 0.17192 1.17438 0.81405 0.75599 0.54047 0.91713 0.84701 0.85210 0.08333 0.16177 0.20209 1.17450 0.81398 0.75126 0.64102 0.88478 0.84984 0.80139 -0.01885 0.08157 0.08324 1.17441 0.81414 0.75728 0.52528 0.90390 0.85589 0.84639 -0.00408 0.18462 0.13354 1.17439 0.81410 0.75530 0.53817 0.94086 0.83416 0.83751 0.16381 0.08239 0.09059 0.50487 0.19158 0.51081 0.25957 0.50845 0.24490 0.50930 0.26301 0.50981 0.27651 0.50970 0.25809 0.50805 0.20362 0.51233 0.23379 0.51384 0.24713 0.51072 0.22792 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S S O N C C C C C C C C C C C H H H H H H H H H H -0.050548 0.313149 0.165176 -0.178470 -0.202629 -0.585520 -0.319005 0.264072 0.520831 -0.602398 -0.677893 -0.309095 -0.348314 -0.062729 -0.191350 -0.231292 0.303559 0.229620 0.246651 0.227689 0.213682 0.232205 0.288333 0.253884 0.239033 0.261359 0.00000 8.36296751e-01 -9.40913512e-01 1.53677702e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1257 -2.3916 0.3906 3.2234 -100.1969 -125.6717 -115.6207 4.3479 -5.7788 -8.6482 13.6329 -11.8419 -1.7910 4.3479 -5.7788 -8.6482 29.5835 -90.5103 -16.3612 -21.8207 -68.6323 3.8457 7.5810 -39.9423 -3.9932 0.9105 -5079.5214 -1449.3930 -918.0062 7.3491 -380.3282 -45.8610 -122.0025 -318.4446 -103.2617 -1111.8656 -1061.7043 -374.4681 -50.7633 -118.0880 -26.8395 0 -1810.3751625 8.499E-9 1.277E-4 10.1356993,-8.8041679,-1.3315315,3.2325835,-4.29643,-6.4297479 C01[X(C11H10Cl1N1O1S2)] 0.8362968 -0.9409135 0.1536777 @ -0.000089561 0.000085960 -0.000101614 -0.000006913 0.000241009 -0.000017006 -0.000148799 0.000256851 -0.000030680 -0.000020902 -0.000320823 0.000031412 -0.000051308 -0.000390371 -0.000213650 0.000109230 -0.000314881 0.000028192 -0.000015974 -0.000036141 -0.000041613 -0.000218138 0.000474526 -0.000182565 0.000096591 0.000049191 0.000058052 0.000292599 0.000000438 0.000472606 0.000018657 0.000012566 -0.000041528 0.000029666 -0.000057737 0.000005877 0.000091172 -0.000044957 -0.000029658 -0.000021119 0.000016859 -0.000023247 -0.000064403 -0.000042385 0.000026106 0.000024844 -0.000017546 0.000039208 -0.000021577 0.000049937 -0.000000784 -0.000010774 0.000027369 -0.000018341 0.000010452 0.000053695 0.000027195 -0.000015308 0.000036548 0.000023196 0.000019036 -0.000037651 0.000053493 0.000008598 0.000002846 -0.000035892 -0.000008367 -0.000006977 -0.000006847 0.000029296 -0.000015631 0.000009781 -0.000004838 -0.000018248 -0.000008952 -0.000032164 -0.000004447 -0.000022739 261.7067999999999 AuxInfo=1/0/N:11,7,15,16,13,12,14,9,6,8,10,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:26ClSS1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s5;s2s3s5;s7;s9;s9;s1s12;s13;s14s15;s6;s7;s7;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000211723 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10ClNOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.7067999999999 0 1 AuxInfo=1/0/N:11,7,15,16,13,12,14,9,6,8,10,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:26ClSS1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s5;s2s3s5;s7;s9;s9;s1s12;s13;s14s15;s6;s7;s7;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9992.inp" -scrdir="/scratch/" chk=000211723-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 000211723 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 35 32 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000530 0.000126 0.037788 0.015520 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.532876e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1377.7374765071 204 460 204 70 70 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.7067999999999 AuxInfo=1/0/N:11,7,15,16,13,12,14,9,6,8,10,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:26ClSS1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s5;s2s3s5;s7;s9;s9;s1s12;s13;s14s15;s6;s7;s7;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.426544 0.000000 5.485234 3.073336 0.000000 6.361379 3.976918 5.128280 0.000000 5.250679 2.664425 2.771993 2.366084 0.000000 7.474484 1.902857 4.348578 2.453319 2.464547 0.000000 7.980146 2.878393 5.420608 3.061977 3.577818 1.546377 0.000000 6.245891 2.754429 4.045379 1.252255 1.428207 1.530181 2.548505 0.000000 4.092855 4.070343 3.200139 2.854571 1.452189 3.827754 4.816260 2.491609 0.000000 5.772516 1.823957 1.678499 3.609115 1.413162 2.694754 3.836220 2.438327 2.506279 0.000000 9.389625 3.364175 6.284521 4.488652 4.872400 2.570455 1.540804 3.925425 6.213462 4.816344 0.000000 2.783573 4.808044 3.392847 3.875121 2.470185 4.773378 5.497512 3.544273 1.412573 3.161995 6.904980 0.000000 4.627655 5.005877 4.184822 3.099469 2.473280 4.542399 5.652073 3.125046 1.410922 3.561745 7.040626 2.461758 0.000000 1.821234 6.180942 4.474611 4.819128 3.744359 6.074707 6.789734 4.732920 2.415222 4.482267 8.239303 1.405344 2.806423 0.000000 4.103113 6.345947 5.106188 4.241754 3.761637 5.909107 6.923194 4.445244 2.433984 4.782529 8.360788 2.833934 1.411598 2.425026 0.000000 2.791355 6.860982 5.241084 4.998059 4.272992 6.579196 7.433991 5.125019 2.820907 5.171670 8.908661 2.464358 2.455037 1.408517 1.413141 0.000000 8.328035 2.466878 4.994741 2.798220 3.168177 1.104915 2.187119 2.154050 4.458402 3.400019 2.777788 5.577930 4.896176 6.811437 6.285125 7.139085 0.000000 7.347066 3.031112 5.163961 3.373436 3.526331 2.176541 1.106104 2.805534 4.653492 3.722286 2.186977 5.058099 5.689481 6.354776 6.869852 7.172171 3.093633 0.000000 8.138374 3.830892 6.184773 2.726608 3.966493 2.148552 1.107358 2.701134 5.014119 4.547920 2.186579 5.734592 5.673681 6.909902 6.868903 7.430585 2.531028 1.781512 0.000000 9.466726 2.957528 5.881280 5.094271 4.972032 2.859630 2.200418 4.297303 6.374752 4.597247 1.105490 6.998345 7.305719 8.382207 8.646314 9.138359 3.147668 2.550983 3.113853 0.000000 10.091652 3.770765 6.793518 4.683755 5.288784 2.832090 2.198211 4.223664 6.637940 5.285138 1.105896 7.499060 7.286972 8.807327 8.639360 9.337824 2.586573 3.112344 2.548899 1.790171 0.000000 9.873328 4.348647 7.153930 5.138257 5.705140 3.524952 2.186649 4.727780 6.971229 5.715453 1.104038 7.540760 7.838527 8.843874 9.103616 9.569758 3.791546 2.527653 2.525206 1.783709 1.785433 0.000000 2.920133 4.561103 3.191232 4.263169 2.700992 4.734292 5.263682 3.753577 2.184799 3.054270 6.589766 1.092433 3.452653 2.180701 3.926365 3.454029 5.673334 4.643426 5.629172 6.583960 7.311474 7.152074 0.000000 5.720893 4.910833 4.557019 2.915623 2.693360 4.297336 5.529114 3.006702 2.175760 3.743299 6.822694 3.448385 1.093293 3.899674 2.182825 3.448081 4.405884 5.777948 5.501737 7.135017 6.905375 7.681165 4.351284 0.000000 4.962602 7.157073 6.001557 4.842458 4.644490 6.627531 7.686721 5.182039 3.427487 5.671407 9.099983 3.928304 2.174412 3.417746 1.094375 2.171344 6.860718 7.736399 7.550814 9.436322 9.277652 9.861146 5.020735 2.514849 0.000000 2.920201 7.947566 6.195339 5.985370 5.366413 7.660396 8.483949 6.192033 3.914333 6.240117 9.972186 3.449947 3.450120 2.177408 2.187703 1.093482 8.206078 8.200123 8.436281 10.217226 10.402993 10.607253 4.350712 4.358721 2.514812 0.000000 C11H10ClNOS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.7067999999999 AuxInfo=1/0/N:11,7,15,16,13,12,14,9,6,8,10,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:26ClSS1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s5;s2s3s5;s7;s9;s9;s1s12;s13;s14s15;s6;s7;s7;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6610106 0.2128320 0.1934469 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= 8256 NPrTT= 40266 LenC2= 7154 LenP2D= 22483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.17D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 195 195 195 195 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1810.04972300871 -1809.39500733559 0.654715673116 -1809.95786333513 -0.562855999542 -1810.30964126905 -0.351777933923 -1810.30995428155 -0.000313012498 -1810.37251637950 -0.062562097943 -1810.37421538255 -0.001699003057 -1810.37511037197 -0.000894989416 -1810.37517341627 -0.000063044302 -1810.37518842799 -0.000015011716 -1810.37519625506 -0.000007827078 -1810.37519859009 -0.000002335030 -1810.37517976812 0.000018821972 -1810.37517994666 -0.000000178542 -1810.37517973168 0.000000214984 -1810.37518011805 -0.000000386367 -1810.37518014177 -0.000000023719 -1810.37518014237 -0.000000000607 -1810.37518014249 -0.000000000118 -1810.37518014253 -0.000000000040 -1810.37518014257 -0.000000000034 -1810.37518014 21 1.804259951560e+03 -7.030159421288e+03 2.037786813079e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 402653184 MDV= 183882450 LenX= 183882450 LenY= 183840393 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= 20910 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939941. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.16D-14 1.23D-09 XBig12= 4.63D+02 1.14D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.16D-14 1.23D-09 XBig12= 1.95D+02 3.43D+00. 78 vectors produced by pass 2 Test12= 1.16D-14 1.23D-09 XBig12= 1.22D+00 1.43D-01. 78 vectors produced by pass 3 Test12= 1.16D-14 1.23D-09 XBig12= 1.01D-03 2.86D-03. 68 vectors produced by pass 4 Test12= 1.16D-14 1.23D-09 XBig12= 1.67D-07 3.24D-05. 12 vectors produced by pass 5 Test12= 1.16D-14 1.23D-09 XBig12= 1.54D-11 3.27D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.23D-09 XBig12= 3.10D-15 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.94D-15 Solved reduced A of dimension 395 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.685 13.011 165.389 -1.516 10.170 123.547 410.508 59.519 398.984 4.725 29.389 227.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1411.900S 2017-11-19T07:43:20.000+01:00 -100.71161 -88.12836 -88.06943 -18.78555 -14.09620 -10.04771 -10.02713 -9.98222 -9.98020 -9.97467 -9.93939 -9.93592 -9.93465 -9.93417 -9.92885 -9.90503 -9.19062 -7.72957 -7.67135 -7.01648 -7.00262 -7.00224 -5.75227 -5.74776 -5.73949 -5.69455 -5.68881 -5.68146 -1.00196 -0.92656 -0.82621 -0.79279 -0.76806 -0.74323 -0.71308 -0.69339 -0.68488 -0.64141 -0.60392 -0.59472 -0.56887 -0.55638 -0.52180 -0.48001 -0.46268 -0.45640 -0.44545 -0.42557 -0.41581 -0.40806 -0.40199 -0.39845 -0.38275 -0.36335 -0.35880 -0.35739 -0.34868 -0.34433 -0.33962 -0.33757 -0.32858 -0.31077 -0.30227 -0.27767 -0.26668 -0.25225 -0.24448 -0.23371 -0.22547 -0.20386 -0.10919 -0.07671 -0.06103 -0.04902 -0.03417 -0.02324 -0.00097 0.06248 0.06790 0.08128 0.08900 0.09524 0.10138 0.11678 0.12394 0.12882 0.13196 0.13505 0.15173 0.15950 0.16308 0.17392 0.18283 0.18486 0.19930 0.20713 0.22192 0.23623 0.24781 0.25634 0.26480 0.26728 0.27280 0.28596 0.29336 0.29906 0.30446 0.30667 0.31513 0.32719 0.33198 0.34384 0.34604 0.35939 0.36516 0.37558 0.38405 0.38891 0.39111 0.39817 0.40476 0.42062 0.43416 0.44149 0.45042 0.47037 0.48070 0.48207 0.49556 0.51685 0.52626 0.53853 0.55394 0.57134 0.58579 0.59656 0.60635 0.60985 0.61971 0.64555 0.65791 0.67210 0.69008 0.70328 0.71224 0.73428 0.75972 0.76927 0.80056 0.80910 0.82765 0.84455 0.87654 0.88411 0.90734 0.92557 0.93757 0.95544 0.97546 0.98449 1.01260 1.03124 1.03541 1.06696 1.07519 1.09187 1.12232 1.14770 1.15718 1.21024 1.24010 1.30740 1.35021 1.42740 1.45186 1.67893 5.10018 5.10154 5.11701 5.15805 5.18176 5.22273 5.86792 5.89981 5.90073 7.32644 7.47652 8.80403 22.26733 22.39257 22.39704 22.49870 22.52909 22.54062 22.59704 22.61663 22.63282 22.65413 22.74904 31.47761 41.52564 191.55944 191.73763 217.70625 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S S O N C C C C C C C C C C C H H H H H H H H H H -0.050501 0.313132 0.165207 -0.178435 -0.202501 -0.585572 -0.319002 0.263969 0.520641 -0.602403 -0.677891 -0.309001 -0.348144 -0.062821 -0.191380 -0.231285 0.303573 0.229626 0.246659 0.227685 0.213685 0.232205 0.288278 0.253846 0.239059 0.261371 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 S S O N C C C C C C C C C C C -0.050501 0.313132 0.165207 -0.178435 -0.202501 -0.281999 0.157283 0.263969 0.520641 -0.602403 -0.004316 -0.020723 -0.094298 -0.062821 0.047679 0.030086 0.00000 -8.29999105e-01 -9.23741174e-01 -2.57142344e-01 2.29684572e+02 1.30109566e+01 1.65389221e+02 -1.51582391e+00 1.01704827e+01 1.23546967e+02 -8.0480 -2.8826 -0.0007 0.0017 0.0021 4.8379 23.2126 37.8396 57.8243 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1686 37.8062 57.8146 67.2748 102.0968 107.2112 161.7175 183.4865 211.1573 227.1738 233.8345 268.7340 292.1871 322.3345 354.5604 382.6586 402.8955 429.8685 438.7540 492.3217 517.5136 530.8148 579.1678 633.5999 671.8813 674.9609 686.2898 728.5242 785.7681 802.7916 824.0081 880.1228 893.4934 906.8071 968.4676 977.8807 986.4243 1014.4386 1048.0736 1071.2075 1080.5703 1092.2574 1096.2280 1161.4903 1177.1270 1191.1058 1220.1494 1240.0634 1275.9474 1283.0108 1305.8336 1337.9493 1381.9384 1396.9641 1422.4696 1460.1347 1463.4957 1476.4113 1483.8892 1586.9151 1601.9817 1638.9081 2982.3751 2994.8203 3034.7661 3053.4984 3081.5070 3087.7735 3151.7668 3172.6307 3181.9969 3184.9666 7.6863 5.5082 8.4990 6.9164 2.4758 12.3395 2.9508 5.1490 7.7821 1.3149 6.9349 3.9022 5.6187 10.9434 3.2638 10.1177 10.8986 6.6866 3.1135 10.7605 6.2585 8.3386 7.1049 6.2848 3.1411 6.8733 2.5242 5.2734 1.5682 1.7182 2.7640 1.6021 1.9135 1.4657 3.9863 1.4899 5.7998 7.6500 1.5490 2.0485 1.9396 1.6754 2.2258 4.3435 1.0955 1.3728 7.0656 1.3321 1.5457 1.1694 3.4227 1.3905 10.5382 1.2091 2.8313 1.0725 2.5172 1.0482 1.0474 7.1033 6.9829 12.4277 1.0365 1.0598 1.0867 1.0986 1.1015 1.0990 1.0876 1.0932 1.0966 1.0967 0.0024 0.0046 0.0167 0.0184 0.0152 0.0836 0.0455 0.1021 0.2044 0.0400 0.2234 0.1660 0.2826 0.6699 0.2417 0.8729 1.0423 0.7280 0.3531 1.5367 0.9876 1.3843 1.4042 1.4865 0.8355 1.8449 0.7005 1.6490 0.5705 0.6524 1.1057 0.7312 0.9000 0.7101 2.2029 0.8394 3.3250 4.6384 1.0025 1.3850 1.3344 1.1776 1.5759 3.4524 0.8944 1.1475 6.1976 1.2069 1.4826 1.1341 3.4387 1.4666 11.8575 1.3902 3.3753 1.3472 3.1765 1.3462 1.3589 10.5395 10.5585 19.6675 5.4317 5.6005 5.8970 6.0351 6.1628 6.1737 6.3656 6.4832 6.5420 6.5548 0.5310 1.2256 0.4559 0.8722 0.3315 1.8739 1.3123 0.1708 3.0001 1.0866 1.6077 1.3394 5.1187 2.3174 1.9418 5.7662 3.6920 3.4639 4.4038 5.8249 8.1724 5.6461 8.8920 9.9202 8.8586 34.3334 18.8464 39.2615 19.2649 20.4736 16.0479 14.7334 3.7668 7.8513 4.4811 0.5225 3.8335 56.6765 1.3644 20.1728 13.3546 18.5193 4.5035 116.7371 3.2781 3.7545 450.4595 7.8893 25.6214 17.3950 100.2397 3.8590 1.7300 17.7793 16.9640 7.4273 70.4643 13.3509 13.8164 50.3648 32.2407 198.2557 25.6490 10.7557 1.1650 0.9524 42.5163 33.5634 5.8819 3.0821 2.0817 3.5728 17 16 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.08 0.19 -0.16 0.03 0.03 0.06 0.05 0.00 0.19 -0.07 -0.01 -0.09 0.00 -0.02 0.04 -0.03 0.02 -0.07 -0.10 -0.05 -0.13 -0.03 0.00 -0.04 -0.01 -0.05 0.05 0.03 0.00 0.10 -0.10 -0.03 -0.19 0.03 0.06 -0.04 -0.04 -0.19 0.13 0.03 0.03 -0.04 -0.05 -0.22 0.13 -0.01 -0.11 0.04 0.01 0.09 -0.13 -0.14 -0.11 -0.08 -0.13 -0.06 -0.20 -0.08 -0.02 -0.13 -0.07 0.03 -0.24 -0.15 -0.08 -0.23 0.07 0.16 -0.10 -0.07 -0.28 0.19 -0.08 -0.33 0.19 -0.02 -0.13 0.04 0.09 -0.07 -0.04 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