Gaussian 09 GINC-KIMIK2020 CBGUSER 000258516 EM64L-G09RevD.01 22-Feb-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 271.0794999999999 0 1 AuxInfo=1/0/N:15,13,11,12,16,8,9,14,10,1,2,7,6,4,5,3/E:(3,4)(6,7)(10,11)(14,15)/CRV:1.3,2.3,5.3,8.3,9.3,12.2,14.1,15.1/rA:28ClClSO1O1NN2CCC3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;;s6;s6;s3;s1s8;s2s9;s10;s7s10;s13;s7s15;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18289.inp" -scrdir="/scratch/" chk=000258516.chk nprocshared=4 mem=7GB #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 000258516 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 35 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 1 2 3 3 3 3 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 11 12 4 5 6 10 8 9 14 16 11 17 18 12 19 20 13 14 21 22 23 24 15 25 26 16 27 28 1.7845 1.7903 1.4488 1.4464 1.7257 1.7301 1.4809 1.4779 1.357 1.3606 1.5285 1.1197 1.1239 1.5333 1.1177 1.1159 1.3991 1.4046 1.1087 1.1066 1.1148 1.1058 1.3966 1.098 1.1017 1.4052 1.0884 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 4 4 4 5 5 6 3 3 8 14 6 6 6 11 11 17 6 6 6 12 12 19 3 3 13 1 1 1 8 8 21 2 2 2 9 9 23 10 10 15 7 7 10 13 13 16 7 7 15 3 3 3 3 3 3 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 10 6 10 10 8 9 9 16 11 17 18 17 18 18 12 19 20 19 20 20 13 14 14 8 21 22 21 22 22 9 23 24 23 24 24 15 25 25 10 26 26 16 27 27 15 28 28 121.3462 109.212 107.5564 105.6905 109.4886 101.8309 119.0707 118.3663 117.8203 118.3009 116.9325 107.1725 108.6259 107.9665 109.4628 106.1413 114.0436 108.0139 109.5388 109.6882 109.9622 105.2034 120.2987 120.7415 118.9498 111.0238 107.2167 107.6589 110.3674 112.7336 107.6121 107.5465 108.2865 108.1725 112.8098 113.1817 106.6698 119.2516 120.3174 120.4298 122.2906 116.0599 121.6484 118.578 120.8547 120.5668 122.6216 115.9053 121.4729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 10 10 4 4 5 5 6 6 3 3 3 9 9 9 3 3 3 8 8 8 16 16 14 14 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 3 3 14 14 3 3 13 13 10 10 25 25 13 13 27 27 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 14 14 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 9 8 9 8 9 13 14 13 14 13 14 11 17 18 11 17 18 12 19 20 12 19 20 10 26 15 28 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 15 25 15 25 7 26 7 26 16 27 16 27 7 28 7 28 113.9691 -41.1245 -18.1056 -173.1992 -132.4925 72.4139 8.7169 -170.1208 142.4063 -36.4314 -106.0486 75.1137 -107.779 130.9473 16.6661 47.4495 -73.8242 171.8946 63.4617 -58.7471 -172.8273 -91.9442 145.847 31.7668 -0.5984 179.0289 -0.1013 -179.9575 72.7513 -168.5027 -48.1389 -166.3923 -47.6462 72.7176 -51.2692 67.4768 -172.1594 179.5221 -61.1389 60.1008 -59.1931 60.1459 -178.6144 56.0399 175.3789 -63.3814 -179.6546 -0.0539 -0.7962 178.8045 179.9073 0.3007 1.0541 -178.5525 0.1422 179.8942 -179.458 0.2939 0.3243 -179.8274 -179.4284 0.42 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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 28 28 28 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= 8778 NPrTT= 42564 LenC2= 7784 LenP2D= 24427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.47D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00329 0.00461 0.00842 0.01037 0.01162 0.01406 0.01774 0.02046 0.02064 0.02086 0.02103 0.02118 0.02192 0.02533 0.03918 0.04797 0.05180 0.05364 0.05424 0.05730 0.05907 0.06263 0.09655 0.09956 0.10275 0.11172 0.12456 0.12661 0.13450 0.13790 0.15469 0.15962 0.15980 0.16001 0.16005 0.16081 0.16201 0.16321 0.18326 0.20531 0.21958 0.22006 0.22215 0.22396 0.23076 0.23429 0.24810 0.25384 0.26320 0.27123 0.27349 0.28288 0.29274 0.29725 0.30421 0.31496 0.31885 0.32032 0.32213 0.32598 0.33007 0.33170 0.33554 0.33847 0.33922 0.34231 0.35024 0.35977 0.40869 0.41220 0.44208 0.45000 0.45717 0.47443 0.51491 0.52841 0.96432 RFO step: Lambda=-1.98624405D-07. 1 2 3 0.00181921 0.00000166 0.00000000 0.00000164 0.00000081 0.00000081 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 R28 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 A47 A48 A49 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 3.55888 3.58128 3.08754 3.07405 3.50602 3.58849 2.77442 2.78555 2.58061 2.58649 2.89996 2.10223 2.09244 2.92129 2.09223 2.09268 2.65169 2.65851 2.08139 2.08043 2.07504 2.07348 2.67297 2.06940 2.06822 2.67326 2.06702 2.06983 2.13169 1.96580 1.84139 1.83393 1.89994 1.75457 2.02093 2.01547 2.16334 2.05529 2.06566 1.87453 1.86571 1.86623 1.91304 1.87008 2.02879 1.90094 1.86113 1.89373 1.91568 1.85609 2.05764 2.08913 2.13532 1.94663 1.84765 1.85202 1.91745 1.97794 1.91680 1.87067 1.85846 1.84705 1.95843 1.99133 1.92842 2.03670 2.10240 2.14394 2.10746 2.04615 2.12952 2.07024 2.11017 2.10277 2.16115 2.01480 2.10722 2.03028 -0.70183 -0.32884 -3.06096 -2.30088 1.25019 0.12145 -2.97123 2.43742 -0.65526 -1.92479 1.26571 -1.83127 2.33911 0.33692 0.86220 -1.25061 3.03039 1.24180 -0.90292 -2.89934 -1.45292 2.68554 0.68912 -0.00858 3.12270 -0.00674 3.14159 1.11421 -3.12584 -0.97452 -3.05193 -1.00880 1.14253 -1.03044 1.01269 -3.11917 3.12801 -1.12097 1.08931 -1.00669 1.02752 -3.04539 1.01478 3.04899 -1.02392 -3.11073 0.01348 -0.01943 3.10478 3.11275 -0.01803 0.02233 -3.10845 0.00426 -3.14158 -3.11950 0.01784 0.00888 -3.13980 -3.12848 0.00603 0.00003 -0.00002 -0.00016 -0.00006 -0.00008 0.00017 -0.00007 -0.00001 0.00005 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00004 -0.00006 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00037 0.00000 -0.00028 -0.00013 -0.00003 0.00093 -0.00040 -0.00010 0.00010 -0.00006 -0.00002 0.00011 -0.00006 -0.00017 0.00003 -0.00001 -0.00008 -0.00010 -0.00005 -0.00004 -0.00004 0.00005 0.00007 -0.00003 -0.00004 0.00004 0.00001 -0.00001 0.00010 -0.00003 -0.00013 -0.00016 0.00022 0.00000 0.00016 -0.00020 0.00028 0.00003 -0.00009 0.00046 -0.00009 0.00019 -0.00019 -0.00029 -0.00006 0.00011 0.00004 0.00009 0.00002 -0.00022 -0.00024 0.00003 0.00021 -0.00014 -0.00001 -0.00003 0.00015 -0.00005 0.00009 0.00010 0.00006 -0.00015 0.00000 0.00000 -0.00001 -0.00009 0.00016 -0.00007 -0.00015 -0.00008 0.00023 -0.00004 -0.00002 0.00006 0.00005 -0.00006 0.00002 0.00014 -0.00051 0.00016 -0.00049 -0.00003 -0.00068 -0.00031 -0.00039 -0.00012 -0.00020 -0.00022 -0.00031 0.00042 -0.00014 0.00002 0.00100 0.00043 0.00060 0.00116 0.00100 0.00118 0.00051 0.00035 0.00053 0.00014 0.00004 -0.00005 0.00004 -0.00124 -0.00125 -0.00106 -0.00054 -0.00055 -0.00036 -0.00088 -0.00089 -0.00070 0.00133 0.00146 0.00145 0.00151 0.00164 0.00163 0.00130 0.00143 0.00142 0.00008 -0.00001 0.00017 0.00007 -0.00013 -0.00002 -0.00020 -0.00010 -0.00008 -0.00001 0.00002 0.00009 0.00002 -0.00008 -0.00005 -0.00014 -0.00005 -0.00006 -0.00012 -0.00006 0.00007 0.00030 -0.00001 0.00002 0.00006 -0.00002 0.00008 -0.00006 0.00004 0.00007 0.00001 -0.00001 0.00003 -0.00006 -0.00002 0.00001 0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00007 -0.00012 0.00017 0.00000 -0.00020 -0.00003 -0.00035 0.00001 0.00000 0.00022 -0.00030 0.00016 -0.00017 0.00008 -0.00002 0.00022 -0.00018 -0.00006 -0.00017 0.00017 0.00000 -0.00011 0.00009 0.00003 0.00001 -0.00003 0.00003 -0.00009 0.00008 0.00001 -0.00007 0.00005 -0.00008 -0.00009 0.00011 0.00007 0.00000 -0.00006 0.00006 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00107 -0.00023 -0.00131 -0.00048 -0.00129 -0.00045 -0.00082 -0.00083 -0.00087 -0.00088 -0.00077 -0.00078 0.00052 0.00084 0.00092 -0.00049 -0.00017 -0.00009 -0.00014 0.00007 0.00018 0.00079 0.00100 0.00111 0.00040 -0.00017 -0.00016 -0.00023 0.00025 0.00016 0.00015 -0.00014 -0.00023 -0.00023 -0.00021 -0.00030 -0.00030 0.00040 0.00036 0.00048 0.00019 0.00015 0.00027 0.00019 0.00015 0.00027 0.00014 0.00023 0.00015 0.00024 -0.00041 0.00019 -0.00041 0.00019 0.00008 0.00001 0.00000 -0.00008 -0.00008 -0.00001 0.00000 0.00007 0.00032 -0.00006 -0.00040 -0.00019 0.00003 0.00123 -0.00041 -0.00008 0.00016 -0.00008 0.00007 0.00005 -0.00002 -0.00010 0.00003 -0.00003 -0.00005 -0.00016 -0.00007 -0.00003 -0.00001 0.00001 0.00004 -0.00001 -0.00004 0.00006 0.00001 0.00000 0.00014 0.00004 -0.00025 0.00001 0.00022 -0.00021 0.00013 -0.00054 0.00029 0.00003 0.00012 0.00016 0.00007 0.00002 -0.00011 -0.00031 0.00016 -0.00007 -0.00002 -0.00008 0.00019 -0.00022 -0.00036 0.00012 0.00024 -0.00013 -0.00004 0.00000 0.00005 0.00002 0.00009 0.00003 0.00011 -0.00023 -0.00010 0.00011 0.00007 -0.00010 0.00010 -0.00001 -0.00017 -0.00009 0.00025 -0.00004 -0.00001 0.00005 0.00005 -0.00002 -0.00002 -0.00094 -0.00074 -0.00116 -0.00096 -0.00132 -0.00113 -0.00113 -0.00122 -0.00099 -0.00108 -0.00100 -0.00109 0.00094 0.00070 0.00094 0.00051 0.00026 0.00051 0.00102 0.00107 0.00136 0.00130 0.00135 0.00164 0.00054 -0.00013 -0.00021 -0.00019 -0.00099 -0.00109 -0.00091 -0.00068 -0.00078 -0.00060 -0.00109 -0.00119 -0.00101 0.00174 0.00183 0.00193 0.00170 0.00179 0.00190 0.00149 0.00158 0.00169 0.00023 0.00022 0.00032 0.00031 -0.00053 0.00017 -0.00061 0.00009 0.00001 0.00000 0.00002 0.00000 -0.00006 -0.00009 -0.00005 -0.00008 3.55920 3.58122 3.08713 3.07386 3.50605 3.58972 2.77401 2.78547 2.58078 2.58642 2.90003 2.10227 2.09243 2.92118 2.09226 2.09266 2.65164 2.65835 2.08133 2.08040 2.07503 2.07349 2.67301 2.06939 2.06818 2.67332 2.06703 2.06984 2.13183 1.96583 1.84114 1.83394 1.90016 1.75436 2.02106 2.01493 2.16364 2.05532 2.06578 1.87469 1.86578 1.86626 1.91293 1.86977 2.02895 1.90087 1.86112 1.89364 1.91587 1.85587 2.05729 2.08925 2.13556 1.94650 1.84761 1.85202 1.91750 1.97796 1.91689 1.87070 1.85856 1.84682 1.95833 1.99144 1.92848 2.03660 2.10251 2.14394 2.10729 2.04606 2.12978 2.07019 2.11017 2.10282 2.16120 2.01478 2.10719 2.02935 -0.70258 -0.33000 -3.06192 -2.30220 1.24906 0.12033 -2.97244 2.43644 -0.65633 -1.92579 1.26462 -1.83033 2.33980 0.33786 0.86271 -1.25035 3.03090 1.24282 -0.90185 -2.89798 -1.45162 2.68689 0.69076 -0.00804 3.12257 -0.00696 3.14141 1.11322 -3.12693 -0.97543 -3.05261 -1.00957 1.14193 -1.03153 1.01150 -3.12017 3.12974 -1.11914 1.09125 -1.00499 1.02931 -3.04349 1.01627 3.05057 -1.02223 -3.11051 0.01370 -0.01912 3.10509 3.11222 -0.01786 0.02172 -3.10836 0.00427 -3.14158 -3.11949 0.01785 0.00882 -3.13989 -3.12853 0.00595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000026 0.009088 0.001819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.172104e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 3 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 11 12 4 5 6 10 8 9 14 16 11 17 18 12 19 20 13 14 21 22 23 24 15 25 26 16 27 28 1.8833 1.8951 1.6339 1.6267 1.8553 1.8989 1.4682 1.4741 1.3656 1.3687 1.5346 1.1125 1.1073 1.5459 1.1072 1.1074 1.4032 1.4068 1.1014 1.1009 1.0981 1.0972 1.4145 1.0951 1.0945 1.4146 1.0938 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 4 4 5 5 6 3 3 8 14 6 6 6 11 11 17 6 6 6 12 12 19 3 3 13 1 1 1 8 8 21 2 2 2 9 9 23 10 10 15 7 7 10 13 13 16 7 7 15 3 3 3 3 3 3 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 10 6 10 10 8 9 9 16 11 17 18 17 18 18 12 19 20 19 20 20 13 14 14 8 21 22 21 22 22 9 23 24 23 24 24 15 25 25 10 26 26 16 27 27 15 28 28 122.137 112.6319 105.5041 105.0765 108.8587 100.5293 115.7907 115.4777 123.9505 117.7594 118.3536 107.4027 106.8974 106.9273 109.6091 107.1477 116.2411 108.9158 106.635 108.5025 109.7603 106.3463 117.8943 119.6983 122.3451 111.5339 105.8625 106.1132 109.8618 113.3274 109.8244 107.1814 106.4818 105.8279 112.2099 114.0948 110.4901 116.6942 120.4589 122.839 120.7485 117.236 122.0127 118.6158 120.904 120.4797 123.8249 115.4394 120.7346 -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 = 0.0|-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 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 4 4 5 5 10 10 4 4 5 5 6 6 3 3 3 9 9 9 3 3 3 8 8 8 16 16 14 14 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 3 3 14 14 3 3 13 13 10 10 25 25 13 13 27 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 14 14 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 9 8 9 8 9 13 14 13 14 13 14 11 17 18 11 17 18 12 19 20 12 19 20 10 26 15 28 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 15 25 15 25 7 26 7 26 16 27 16 27 7 28 7 116.3266 -40.2121 -18.8414 -175.3801 -131.8307 71.6306 6.9588 -170.2387 139.6541 -37.5434 -110.2826 72.5199 -104.924 134.0209 19.3041 49.4003 -71.6549 173.6284 71.1501 -51.7335 -166.12 -83.2463 153.8701 39.4836 -0.4918 178.9174 -0.3862 180.0 63.8395 -179.0976 -55.8357 -174.8626 -57.7998 65.4621 -59.04 58.0229 -178.7152 179.2217 -64.2267 62.413 -57.6791 58.8725 -174.4878 58.1424 174.694 -58.6663 -178.2319 0.7724 -1.1135 177.8909 178.3475 -1.033 1.2794 -178.1011 0.2442 -179.9993 -178.7344 1.0222 0.5087 -179.897 -179.2489 -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|-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 0 0 271.0794999999999 AuxInfo=1/0/N:15,13,11,12,16,8,9,14,10,1,2,7,6,4,5,3/E:(3,4)(6,7)(10,11)(14,15)/CRV:1.3,2.3,5.3,8.3,9.3,12.2,14.1,15.1/rA:28ClClSO1O1NN2CCC3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;;s6;s6;s3;s1s8;s2s9;s10;s7s10;s13;s7s15;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.182107 0.000000 3.881164 4.925043 0.000000 3.887005 4.453058 1.448758 0.000000 3.886652 6.209431 1.446405 2.524117 0.000000 3.357954 4.062022 1.725671 2.592724 2.533787 0.000000 7.651746 7.195668 4.002800 4.983094 4.365082 4.540820 0.000000 2.734530 4.911979 2.766679 3.677445 2.869370 1.480918 5.504582 0.000000 3.937101 2.685409 2.754205 3.052710 3.895312 1.477927 5.088199 2.533833 0.000000 5.548582 5.402493 1.730142 2.569915 2.599084 2.682459 2.418842 3.917116 3.312205 0.000000 1.784504 4.727211 3.802271 4.265845 3.954772 2.565104 6.961789 1.528453 3.058266 5.177396 0.000000 3.644830 1.790319 3.302663 2.898120 4.497325 2.526228 6.239896 3.406736 1.533297 4.158173 3.348622 0.000000 6.399904 5.249436 2.719067 2.884917 3.800873 3.636357 2.807911 5.035303 3.780610 1.399097 6.136826 4.334516 0.000000 6.325225 6.438901 2.729632 3.869778 3.042500 3.333687 1.356956 4.260237 4.118202 1.404639 5.712096 5.250132 2.415158 0.000000 7.741429 6.165598 4.010604 4.278009 4.941508 4.785684 2.426371 6.146958 4.833899 2.411937 7.340448 5.508530 1.396569 2.761503 0.000000 8.254847 7.061541 4.482288 5.125742 5.132422 5.122294 1.360614 6.307207 5.371343 2.752452 7.663416 6.332122 2.408840 2.333080 1.405203 0.000000 3.698381 5.291071 3.543531 4.596282 3.630150 2.103797 5.470579 1.119686 2.886192 4.319540 2.155378 4.036799 5.458199 4.367040 6.396455 6.364162 0.000000 2.855915 5.884236 2.739530 3.788611 2.261744 2.125881 5.475668 1.123875 3.463824 3.971713 2.178068 4.256894 5.231979 4.174117 6.342713 6.405421 1.793452 0.000000 4.981193 2.860401 2.957811 3.262556 4.236819 2.110745 4.419177 3.387215 1.117715 2.897060 4.134931 2.180606 3.083129 3.675751 3.946435 4.512130 3.583340 4.205172 0.000000 4.228079 2.834751 3.703319 4.132019 4.662609 2.128979 5.657005 2.634848 1.115871 4.198103 2.958992 2.182753 4.727484 4.763535 5.642283 6.025861 2.619443 3.717492 1.774433 0.000000 2.363234 5.654840 4.730344 5.306107 4.651029 3.492237 7.658514 2.178291 4.033749 6.061884 1.108699 4.405687 7.110598 6.425887 8.268849 8.472555 2.414405 2.568651 5.078872 3.738733 0.000000 2.367948 3.889529 4.229623 4.499855 4.699012 2.808352 7.267181 2.206374 2.721448 5.465325 1.106628 2.813977 6.240806 6.099849 7.410755 7.830909 2.612866 3.120745 3.818669 2.403781 1.787820 0.000000 3.895257 2.387584 2.991351 2.151860 4.256373 2.851579 6.084203 3.921986 2.217918 3.836967 4.005367 1.114820 3.818721 5.107356 5.065847 6.049770 4.699883 4.560364 2.563592 3.132169 5.106534 3.684139 0.000000 2.814258 2.379677 3.705181 3.296978 4.649066 2.845328 7.034370 3.266817 2.215541 4.885009 2.737712 1.105786 5.234944 5.931572 6.479081 7.253324 3.997981 4.082851 3.127195 2.588112 3.744460 2.154328 1.781244 0.000000 6.192538 4.738200 2.878487 2.476143 4.109130 3.824998 3.905882 5.264412 3.753420 2.171191 6.142826 3.903291 1.098019 3.416554 2.170113 3.412574 5.835214 5.533691 3.150290 4.787928 7.189949 6.152134 3.180885 4.805229 0.000000 6.075797 6.904116 2.919227 4.272532 2.772196 3.315423 2.090126 3.865483 4.364449 2.193345 5.378396 5.587985 3.427740 1.101715 3.862385 3.311487 3.864775 3.592307 4.153897 4.869687 5.940247 5.913847 5.567957 6.109477 4.348167 0.000000 8.508063 6.421450 4.885001 4.904941 5.894514 5.653065 3.403992 7.068078 5.508075 3.406683 8.173010 5.998435 2.166591 3.849476 1.088392 2.171344 7.342797 7.322975 4.558533 6.316256 9.143060 8.153008 5.480123 7.018238 2.510927 4.949887 0.000000 9.338974 7.911012 5.579434 6.202828 6.186271 6.163807 2.088974 7.319528 6.342989 3.850090 8.691561 7.318923 3.418352 3.306710 2.189290 1.098462 7.292847 7.422990 5.423533 6.925133 9.473595 8.832479 7.054486 8.272022 4.342072 4.174744 2.532208 0.000000 0.5286965 0.2698092 0.2080332 -14.04226 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0.40848 0.41774 0.44565 0.46723 0.48397 0.50782 0.52451 0.55021 0.56434 0.57696 0.57943 0.59258 0.59909 0.61434 0.61981 0.62698 0.63767 0.66018 0.66989 0.68887 0.70693 0.71151 0.72827 0.73382 0.75335 0.77236 0.79027 0.80684 0.82134 0.84492 0.85396 0.87182 0.88829 0.89098 0.90757 0.91597 0.94655 0.95165 0.97844 0.98551 1.00809 1.04469 1.08152 1.08685 1.09570 1.10603 1.11564 1.17148 1.18883 1.22369 1.25424 1.27330 1.32928 1.34123 1.40772 1.45457 1.55011 1.63776 5.06292 5.09349 5.20839 5.89945 5.90151 5.90264 5.90687 5.91420 5.92550 7.42605 8.64865 8.71152 22.28442 22.44092 22.47259 22.49199 22.54758 22.58707 22.60915 22.61120 22.69549 31.46157 31.48124 41.51932 41.53001 191.69717 217.52615 217.59589 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 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7.582155 7.396008 4.710931 6.427608 9.366295 8.569788 5.893358 7.379148 2.570221 4.979126 0.000000 9.433009 8.057747 5.714939 6.373011 6.390899 6.341482 2.088306 7.467566 6.464950 3.817018 8.877280 7.548098 3.434885 3.309995 2.187374 1.095308 7.490059 7.463774 5.543689 6.932447 9.636896 9.137870 7.376854 8.520319 4.375090 4.186577 2.529227 0.000000 0.4830604 0.2566158 0.1977177 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= 198 198 198 200 201 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 42564 LenC2= 7708 LenP2D= 23925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.80D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 199 199 199 199 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1926.52291919629 -1926.44701437083 0.075904825464 -1926.81424915592 -0.367234785089 -1926.89728198872 -0.083032832807 -1926.98739762602 -0.090115637297 -1926.99237910616 -0.004981480135 -1926.99310888986 -0.000729783706 -1926.99354981574 -0.000440925878 -1926.99355803822 -0.000008222483 -1926.99362701438 -0.000068976158 -1926.99362512227 0.000001892108 -1926.99362794113 -0.000002818858 -1926.99362792384 0.000000017293 -1926.99362800249 -0.000000078655 -1926.99362800936 -0.000000006862 -1926.99362800961 -0.000000000254 -1926.99362800962 -0.000000000007 -1926.99362800965 -0.000000000035 -1926.99362801 18 1.922224213269e+03 -7.682628327043e+03 2.267985030817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.86148253e-01 -4.23157381e-01 -1.44046216e+00 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 17 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.012668618 -0.003160016 0.036202653 -0.010971315 -0.031597340 -0.018530237 0.015650231 -0.021972608 -0.111874478 -0.067506085 -0.128838252 0.113463749 0.019687059 0.173353111 0.060243263 -0.035047676 0.008430979 -0.038159068 0.004937183 0.006629027 -0.003720089 0.014227130 0.013239169 -0.006282364 0.014660702 -0.000387450 -0.002462122 0.053874120 -0.019593327 -0.021418048 0.001793666 0.002752245 -0.031152497 0.000887932 0.017152473 0.027909991 -0.012470274 -0.010395749 0.008014951 0.000579666 0.010558467 -0.003807304 0.007491795 -0.005192192 -0.001352907 0.005240447 -0.000617726 -0.002721900 -0.002445464 -0.001867659 0.004163787 -0.002916537 -0.009109121 -0.005577975 -0.005723598 -0.000066465 0.001372302 0.002955235 0.002048205 0.006546770 0.004678051 -0.002278766 0.000489288 0.002257727 0.003069461 -0.000093970 -0.002209022 0.003450941 -0.011125496 0.003845759 -0.001121627 -0.002411691 0.000032731 0.002310486 -0.000211936 0.000008770 -0.003860665 0.001298449 0.001060825 -0.003298689 0.000486181 -0.001910441 0.000363088 0.000710697 0.173353111 0.033562058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1927.07144902359 -1927.07146313125 -0.000014107658 -1927.07145848413 0.000004647118 -1927.07146361210 -0.000005127975 -1927.07146372348 -0.000000111378 -1927.07146375463 -0.000000031148 -1927.07146376236 -0.000000007725 -1927.07146376253 -0.000000000173 -1927.07146376261 -0.000000000080 -1927.07146376261 -0.000000000001 -1927.07146376 10 1.920555836469e+03 -7.572870467545e+03 2.214591832248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698863 -100.693159 -88.321435 -18.785631 -18.782452 -14.058645 -14.038844 -9.984457 -9.981356 -9.974433 -9.974298 -9.970377 -9.968716 -9.967066 -9.959730 -9.956358 -9.177459 -9.171784 -7.911839 -7.003314 -6.997392 -6.989537 -6.989353 -6.984073 -6.983769 -5.931605 -5.930333 -5.928955 -0.994178 -0.904645 -0.899555 -0.871927 -0.785970 -0.781293 -0.773683 -0.741152 -0.705865 -0.683546 -0.642058 -0.613145 -0.594667 -0.592460 -0.549919 -0.514460 -0.499455 -0.478556 -0.469978 -0.452585 -0.439940 -0.430194 -0.428795 -0.424325 -0.409806 -0.397809 -0.396430 -0.391308 -0.379869 -0.372589 -0.361420 -0.352677 -0.344513 -0.301944 -0.284441 -0.278770 -0.270476 -0.266714 -0.266237 -0.262306 -0.260534 -0.257795 -0.253778 -0.234966 -0.223483 -0.109562 -0.104002 -0.096550 -0.041853 -0.036697 -0.033936 -0.026410 -0.004652 0.048670 0.061806 0.069220 0.083339 0.090023 0.097457 0.106135 0.112220 0.118960 0.122579 0.135167 0.136034 0.151220 0.161466 0.168945 0.183248 0.188319 0.192359 0.198987 0.206822 0.227974 0.238984 0.252041 0.255464 0.268146 0.270607 0.276741 0.286328 0.293105 0.304685 0.306200 0.318299 0.325116 0.335129 0.336840 0.351761 0.364904 0.369199 0.370651 0.371923 0.393805 0.401024 0.415712 0.435166 0.451782 0.470323 0.489275 0.510012 0.539788 0.556034 0.576719 0.579089 0.583419 0.594432 0.603478 0.623170 0.627041 0.636411 0.651954 0.662071 0.675891 0.703125 0.713426 0.715397 0.729064 0.752817 0.760454 0.778706 0.789613 0.797744 0.833070 0.848191 0.868031 0.878890 0.879771 0.900016 0.911917 0.929850 0.935669 0.963766 0.976664 0.993365 1.041725 1.061400 1.084750 1.087947 1.100976 1.121273 1.147923 1.160517 1.189439 1.234491 1.253436 1.308042 1.321313 1.382705 1.436288 1.479530 1.549369 5.059492 5.082323 5.143216 5.899478 5.901543 5.905268 5.907004 5.916956 5.931359 7.391863 8.621415 8.682048 22.267188 22.432495 22.455362 22.483380 22.541703 22.569490 22.597607 22.603598 22.677543 31.433997 31.472008 41.428978 41.431514 191.634839 217.490119 217.557147 137.017124 137.017157 121.098312 29.118530 29.118450 22.048804 22.046522 15.952900 15.954711 15.957837 15.955926 15.958730 15.958519 15.954825 15.957371 15.955208 21.398393 21.398380 18.408273 20.479741 20.479999 20.497593 20.497823 20.497297 20.497735 17.470190 17.476229 17.478062 2.546726 1.830704 2.837579 1.913584 2.205797 1.923743 2.422405 1.778497 2.126669 2.376328 2.155365 1.599244 1.857309 1.767630 1.681287 1.250252 1.433883 1.540320 1.586943 1.739841 1.248327 1.330468 1.137385 1.543624 2.272192 1.361878 1.329919 1.234290 1.593380 1.522356 1.521772 1.786224 1.513996 1.366717 1.257423 2.157330 2.082041 2.304423 2.290661 2.295483 2.304669 2.325291 2.335025 1.982231 1.956069 2.774387 2.257619 1.676805 2.652492 2.593006 2.540577 2.823907 2.802296 1.928608 1.168181 1.177461 1.496144 1.396401 1.326429 1.366593 1.390664 1.281169 1.448384 1.389566 1.508186 1.336599 1.267757 1.367536 1.351997 1.356723 1.302256 1.411491 1.205587 1.354307 1.131473 1.261644 1.408158 1.802883 1.433437 1.537132 1.775817 1.497299 1.553026 1.861315 1.994011 1.824298 2.226986 1.712101 1.899451 2.172894 2.405151 2.017122 2.188219 1.995123 2.032314 2.111461 2.391139 2.046904 2.346181 2.280640 2.638836 2.621464 2.972754 2.677394 2.313845 2.215041 2.500098 2.407578 2.829199 2.471462 2.211282 2.635389 2.822377 2.617346 3.036593 3.032845 2.993537 2.994949 2.778660 2.943060 2.854831 2.821378 2.869690 2.762790 2.721096 2.917179 2.880820 2.756524 2.851014 2.803494 2.952193 2.974783 3.086178 3.120069 3.215758 3.046220 3.094311 2.904015 2.690263 2.796856 2.711232 2.782108 2.991184 2.889195 3.030804 2.886569 3.328305 2.959121 3.226638 3.582575 4.704775 4.762224 13.873203 13.838161 13.869479 16.525160 16.532789 16.523342 16.548090 16.537357 16.539594 29.753575 34.743896 34.769155 57.405125 57.409926 57.407236 57.407230 57.399345 57.379437 57.395483 57.383447 57.387338 80.071482 80.069858 105.853243 105.852699 495.428386 561.672037 561.744922 1.920555836469D+03 PT2913.200S 2018-02-22T02:17:19.000+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 27 28 Cl Cl S O O N N C C C C C C C C C H H H H H H H H H H H H 0.018870 -0.018232 1.137179 -0.546648 -0.547993 -0.415471 0.012555 -0.323450 -0.335268 0.000744 -0.620660 -0.629758 -0.191786 -0.341749 -0.165128 -0.309678 0.230722 0.291643 0.254160 0.255240 0.280145 0.265686 0.326390 0.290901 0.294964 0.279461 0.250799 0.256361 0.00000 -14.05864 -14.03884 -9.98446 -9.98136 -9.97443 -9.97430 -9.97038 -9.96872 -9.96707 -9.95973 -9.95636 -9.17746 -9.17178 -7.91184 -7.00331 -6.99739 -6.98954 -6.98935 -6.98407 -6.98377 -5.93161 -5.93033 -5.92896 -0.99418 -0.90465 -0.89956 -0.87193 -0.78597 -0.78129 -0.77368 -0.74115 -0.70586 -0.68355 -0.64206 -0.61314 -0.59467 -0.59246 -0.54992 -0.51446 -0.49946 -0.47856 -0.46998 -0.45259 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0.17562 -1.03464 1.54267 -1.89510 0.05823 0.30005 -1.60522 0.54727 1.09816 2.29938 -0.51293 0.51797 0.48188 -2.02021 -0.48086 -0.04884 0.04614 -0.06274 0.00550 -0.00222 -0.00062 -0.00370 -0.00395 -0.00621 -0.00817 -0.20401 -0.01190 0.01382 -0.13043 -0.01507 -0.08561 0.01871 0.05000 -0.00384 -0.04544 0.00404 -0.00952 0.02203 -0.11987 -0.01145 0.01999 -0.03946 -0.00254 0.00226 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22402 0.97412 1.01222 1.08483 0.92849 1.80156 1.80229 1.78332 0.22771 0.22765 0.22911 0.90450 0.91397 0.67338 0.96252 0.95972 0.57638 0.74383 1.22404 0.97393 1.01246 1.08066 0.92893 1.80218 1.78785 1.79738 0.22784 0.22894 0.22817 0.91071 0.72865 0.85027 0.97518 0.69132 0.87219 0.74106 1.22733 0.97842 1.00447 1.14295 0.59718 1.79746 1.79680 1.79562 0.20972 0.20781 0.20978 0.69914 0.71051 0.67628 0.51012 0.27207 0.45621 1.13286 0.85889 0.98026 1.01388 1.19836 1.00526 1.05661 0.47810 0.38706 0.40316 1.13288 0.85886 0.98225 1.01877 1.22675 0.83679 1.19441 0.49923 0.29326 0.47478 1.15949 0.83090 0.82600 0.77069 1.10890 0.93118 0.93273 0.39049 0.09933 0.29757 1.15984 0.83026 0.89926 0.74767 0.97870 1.00518 0.91566 0.09678 0.08172 0.28607 1.17431 0.81429 0.73379 0.60579 0.85473 0.82898 0.95578 0.04522 0.09892 0.21997 1.17435 0.81425 0.73547 0.61068 0.91957 0.80906 0.90017 0.12519 0.08264 0.15608 1.17448 0.81387 0.75569 0.54441 0.79881 0.92031 0.84812 0.02652 -0.05904 0.15334 1.17447 0.81412 0.73548 0.76265 0.90192 0.96721 0.71878 0.12454 0.26496 0.10140 1.17449 0.81407 0.73828 0.77719 0.93698 0.73993 0.90219 0.19945 0.11451 0.18122 1.17443 0.81408 0.76295 0.52073 0.90083 0.90060 0.80152 0.05525 0.05777 0.20026 1.17443 0.81407 0.76923 0.52363 0.83959 0.95649 0.78487 0.11196 0.19353 0.16263 1.17442 0.81414 0.76039 0.51368 0.87680 0.92906 0.80091 -0.00379 0.15827 0.14516 1.17446 0.81419 0.77343 0.50099 0.92637 0.85021 0.79466 0.16182 0.10918 0.19481 0.50643 0.25478 0.49988 0.20552 0.51070 0.23366 0.50728 0.23879 0.50832 0.21467 0.51201 0.22907 0.50450 0.18037 0.51247 0.20362 0.50331 0.18958 0.51037 0.20611 0.51096 0.23918 0.51381 0.22909 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 27 28 Cl Cl S O O N N C C C C C C C C C H H H H H H H H H H H H -0.029651 -0.064512 0.967056 -0.514436 -0.517968 -0.347270 -0.001138 -0.331787 -0.327474 0.023501 -0.565534 -0.578322 -0.188404 -0.330430 -0.169040 -0.300109 0.238788 0.294597 0.255640 0.253934 0.277010 0.258918 0.315134 0.283913 0.307108 0.283520 0.249855 0.257101 0.00000 6.16043267e-01 -2.62983114e-01 -1.60758473e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5658 -0.6684 -4.0861 4.4266 -114.1779 -118.0768 -124.6997 -19.5305 9.7520 -10.8318 4.8069 0.9080 -5.7149 -19.5305 9.7520 -10.8318 153.8901 41.9406 2.1366 69.7155 -13.8866 -3.1949 35.4282 11.1518 -1.2233 24.4955 -4512.5673 -1900.6754 -879.2879 -93.1540 48.3152 20.3225 -296.9495 -12.8253 -218.1234 -1041.1433 -930.7953 -479.8836 -112.4984 -2.3416 28.4111 0 -1927.0714638 4.725E-9 4.869E-5 3.5738333,0.6750629,-4.2488962,-14.5204796,7.2503753,-8.0531915 C01 [X(C9H12Cl2N2O2S1)] 0.6160433 -0.2629831 -1.6075847 @ -0.000005738 -0.000014365 0.000033309 -0.000002075 0.000017608 0.000004392 -0.000237768 -0.000006974 0.000134258 0.000049619 0.000093832 -0.000117223 0.000004182 -0.000052382 -0.000019389 -0.000005130 0.000102455 0.000015586 0.000069195 -0.000026452 0.000010827 0.000040378 -0.000067969 0.000004357 -0.000001351 -0.000014896 0.000057888 0.000201957 -0.000017108 -0.000074048 -0.000025146 0.000013748 -0.000011967 -0.000003696 -0.000027827 0.000002154 -0.000021344 -0.000020853 0.000015919 -0.000110879 -0.000008798 -0.000020748 0.000000602 -0.000015728 0.000015211 -0.000003981 0.000043375 -0.000031149 -0.000003146 0.000006101 0.000009070 -0.000002495 -0.000002668 -0.000013993 -0.000007577 -0.000011695 -0.000003625 0.000025727 0.000012389 0.000005081 0.000013656 -0.000006483 -0.000003872 0.000003976 0.000004299 -0.000000597 0.000013991 0.000018253 -0.000004258 -0.000009465 -0.000010551 -0.000007679 -0.000001359 0.000003030 -0.000004313 0.000018368 -0.000004115 0.000005520 0.000001320 -0.000002954 0.000001223 -0.000001824 -0.000003272 -0.000001933 271.0794999999999 AuxInfo=1/0/N:15,13,11,12,16,8,9,14,10,1,2,7,6,4,5,3/E:(3,4)(6,7)(10,11)(14,15)/CRV:1.3,2.3,5.3,8.3,9.3,12.2,14.1,15.1/rA:28ClClSO1O1NN2CCC3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;;s6;s6;s3;s1s8;s2s9;s10;s7s10;s13;s7s15;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000258516 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H12Cl2N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.0794999999999 0 1 AuxInfo=1/0/N:15,13,11,12,16,8,9,14,10,1,2,7,6,4,5,3/E:(3,4)(6,7)(10,11)(14,15)/CRV:1.3,2.3,5.3,8.3,9.3,12.2,14.1,15.1/rA:28ClClSO1O1NN2CCC3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;;s6;s6;s3;s1s8;s2s9;s10;s7s10;s13;s7s15;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19010.inp" -scrdir="/scratch/" chk=000258516-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258516 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 35 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000251 0.000077 0.102998 0.032447 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.951446e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1510.6513260709 208 468 208 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 0 271.0794999999999 AuxInfo=1/0/N:15,13,11,12,16,8,9,14,10,1,2,7,6,4,5,3/E:(3,4)(6,7)(10,11)(14,15)/CRV:1.3,2.3,5.3,8.3,9.3,12.2,14.1,15.1/rA:28ClClSO1O1NN2CCC3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;;s6;s6;s3;s1s8;s2s9;s10;s7s10;s13;s7s15;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.323512 0.000000 3.825383 5.117613 0.000000 3.897762 4.719703 1.633853 0.000000 3.922708 6.571932 1.626719 2.853650 0.000000 3.359605 4.173350 1.855304 2.905954 2.767384 0.000000 7.770138 7.331171 4.152772 5.217982 4.576979 4.703657 0.000000 2.832550 5.080155 2.822746 3.942298 2.965553 1.468160 5.635410 0.000000 3.964442 2.777062 2.822728 3.271478 4.109429 1.474052 5.181994 2.597222 0.000000 5.658932 5.595736 1.898948 2.816767 2.872141 2.887174 2.410081 4.073915 3.425728 0.000000 1.883281 5.016373 3.847267 4.507274 3.998032 2.578848 7.115084 1.534596 3.207986 5.362433 0.000000 3.595830 1.895130 3.458748 3.184128 4.795061 2.564688 6.436986 3.445874 1.545878 4.399011 3.434881 0.000000 6.459930 5.478174 2.840468 3.015553 4.038799 3.848576 2.855907 5.201629 3.935208 1.403214 6.343057 4.621068 0.000000 6.432689 6.573663 2.869190 4.118430 3.259639 3.477861 1.365601 4.369044 4.184769 1.406826 5.837351 5.424471 2.461809 0.000000 7.824730 6.386394 4.149830 4.422444 5.177332 5.001921 2.455639 6.323691 4.999608 2.398544 7.562505 5.800125 1.414474 2.792426 0.000000 8.348186 7.222569 4.620693 5.307005 5.347048 5.305041 1.368713 6.455626 5.494511 2.722381 7.847194 6.566797 2.432808 2.340803 1.414628 0.000000 3.796919 5.414559 3.630997 4.879557 3.739581 2.090457 5.639438 1.112451 2.948020 4.494159 2.141643 4.039597 5.658792 4.503830 6.615022 6.557446 0.000000 3.003936 6.025750 2.705161 3.981461 2.234010 2.080042 5.515683 1.107275 3.467201 4.031093 2.172915 4.286091 5.285540 4.198531 6.402301 6.446720 1.786045 0.000000 4.933366 2.895656 2.941388 3.325157 4.393498 2.111104 4.502754 3.450864 1.107162 2.914899 4.269533 2.168374 3.154377 3.707359 4.068493 4.619953 3.705211 4.176727 0.000000 4.396229 2.919457 3.753030 4.360942 4.845645 2.081770 5.632588 2.726110 1.107400 4.227967 3.219111 2.184860 4.806080 4.725589 5.715233 6.038194 2.683615 3.749646 1.772647 0.000000 2.427719 6.023252 4.693905 5.465914 4.525863 3.494348 7.775431 2.171785 4.227648 6.190428 1.101425 4.517664 7.271376 6.501589 8.456742 8.626249 2.452702 2.493372 5.270721 4.099270 0.000000 2.430969 4.295280 4.391189 4.868005 4.854877 2.888151 7.510203 2.214723 2.984567 5.762072 1.100915 3.001406 6.594594 6.307674 7.779771 8.134815 2.554494 3.115115 4.087703 2.771349 1.802114 0.000000 3.687754 2.445007 3.157169 2.401869 4.568240 2.904974 6.369856 3.929099 2.208797 4.145532 3.995957 1.098065 4.180668 5.358873 5.441435 6.374324 4.696108 4.559278 2.525676 3.111809 5.089283 3.778289 0.000000 2.916347 2.435109 3.964680 3.731241 5.045733 2.919560 7.265636 3.337903 2.231278 5.201416 2.845489 1.097238 5.576529 6.159486 6.806246 7.516243 3.968391 4.204012 3.114331 2.571419 3.862593 2.267976 1.803655 0.000000 6.202101 5.028669 2.939983 2.501632 4.300670 4.016537 3.950247 5.410156 3.919632 2.173962 6.340698 4.228343 1.095079 3.448998 2.209043 3.447750 6.012626 5.561241 3.211022 4.903699 7.337517 6.523630 3.582609 5.189402 0.000000 6.178694 6.986677 3.015475 4.513175 2.935933 3.389770 2.104927 3.921420 4.369905 2.193035 5.438791 5.688398 3.458467 1.094453 3.886555 3.322747 3.944883 3.591777 4.137959 4.777875 5.948170 6.023170 5.738192 6.267636 4.358564 0.000000 8.594472 6.680469 5.027517 5.022305 6.135161 5.886291 3.432975 7.264589 5.704431 3.405904 8.425847 6.328846 2.187797 3.885373 1.093822 2.183427 7.582156 7.396008 4.710932 6.427609 9.366296 8.569788 5.893358 7.379148 2.570221 4.979126 0.000000 9.433009 8.057746 5.714938 6.373011 6.390899 6.341482 2.088307 7.467565 6.464949 3.817018 8.877280 7.548098 3.434885 3.309995 2.187373 1.095308 7.490059 7.463774 5.543689 6.932447 9.636896 9.137870 7.376853 8.520318 4.375089 4.186577 2.529226 0.000000 C9H12Cl2N2O2S 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 0 0 271.0794999999999 AuxInfo=1/0/N:15,13,11,12,16,8,9,14,10,1,2,7,6,4,5,3/E:(3,4)(6,7)(10,11)(14,15)/CRV:1.3,2.3,5.3,8.3,9.3,12.2,14.1,15.1/rA:28ClClSO1O1NN2CCC3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;;s6;s6;s3;s1s8;s2s9;s10;s7s10;s13;s7s15;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4830604 0.2566158 0.1977177 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= 8778 NPrTT= 42564 LenC2= 7708 LenP2D= 23925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.80D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 198 198 199 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1926.54579725027 -1926.01493186742 0.530865382852 -1926.37917094466 -0.364239077242 -1926.17873408707 0.200436857593 -1926.98114273030 -0.802408643226 -1926.79112829214 0.190014438159 -1927.04294549415 -0.251817202012 -1927.06823472792 -0.025289233773 -1927.07067277127 -0.002438043344 -1927.07116899254 -0.000496221268 -1927.07121312825 -0.000044135717 -1927.07122284692 -0.000009718666 -1927.07146119022 -0.000238343296 -1927.07146139750 -0.000000207283 -1927.07146147334 -0.000000075843 -1927.07146173845 -0.000000265105 -1927.07146185315 -0.000000114708 -1927.07146185989 -0.000000006735 -1927.07146186069 -0.000000000803 -1927.07146186088 -0.000000000190 -1927.07146186092 -0.000000000042 -1927.07146186095 -0.000000000028 -1927.07146186 22 1.920555811064e+03 -7.572870330044e+03 2.214591731048e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810779. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.13D-14 1.15D-09 XBig12= 2.96D+02 5.51D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.13D-14 1.15D-09 XBig12= 1.91D+02 3.26D+00. 84 vectors produced by pass 2 Test12= 1.13D-14 1.15D-09 XBig12= 6.26D-01 9.61D-02. 84 vectors produced by pass 3 Test12= 1.13D-14 1.15D-09 XBig12= 4.35D-04 2.92D-03. 71 vectors produced by pass 4 Test12= 1.13D-14 1.15D-09 XBig12= 1.02D-07 4.24D-05. 10 vectors produced by pass 5 Test12= 1.13D-14 1.15D-09 XBig12= 8.94D-12 4.67D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.15D-09 XBig12= 1.34D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 420 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.255 -13.077 154.755 5.705 12.415 132.106 299.471 -24.312 329.568 31.105 49.255 315.232 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1732.600S 2018-02-22T02:24:40.000+01:00 -100.69890 -100.69316 -88.32144 -18.78565 -18.78246 -14.05863 -14.03883 -9.98444 -9.98135 -9.97444 -9.97429 -9.97038 -9.96871 -9.96705 -9.95973 -9.95634 -9.17749 -9.17178 -7.91184 -7.00334 -6.99739 -6.98957 -6.98938 -6.98407 -6.98376 -5.93161 -5.93033 -5.92896 -0.99418 -0.90463 -0.89956 -0.87192 -0.78598 -0.78129 -0.77368 -0.74115 -0.70587 -0.68355 -0.64206 -0.61314 -0.59466 -0.59246 -0.54992 -0.51445 -0.49945 -0.47855 -0.46998 -0.45258 -0.43994 -0.43020 -0.42879 -0.42433 -0.40981 -0.39780 -0.39643 -0.39130 -0.37987 -0.37259 -0.36142 -0.35268 -0.34451 -0.30194 -0.28444 -0.27877 -0.27049 -0.26672 -0.26625 -0.26231 -0.26054 -0.25780 -0.25378 -0.23496 -0.22348 -0.10956 -0.10400 -0.09654 -0.04186 -0.03670 -0.03394 -0.02642 -0.00463 0.04868 0.06181 0.06922 0.08334 0.09003 0.09745 0.10614 0.11222 0.11897 0.12258 0.13517 0.13603 0.15122 0.16148 0.16894 0.18325 0.18833 0.19236 0.19899 0.20684 0.22800 0.23899 0.25204 0.25550 0.26816 0.27063 0.27672 0.28635 0.29309 0.30469 0.30622 0.31835 0.32515 0.33514 0.33686 0.35174 0.36492 0.36924 0.37065 0.37198 0.39379 0.40104 0.41573 0.43518 0.45177 0.47033 0.48930 0.51002 0.53981 0.55604 0.57672 0.57910 0.58342 0.59443 0.60348 0.62314 0.62704 0.63643 0.65196 0.66208 0.67587 0.70310 0.71341 0.71538 0.72906 0.75281 0.76044 0.77870 0.78960 0.79775 0.83307 0.84817 0.86802 0.87889 0.87978 0.90002 0.91194 0.92986 0.93566 0.96377 0.97668 0.99337 1.04170 1.06142 1.08475 1.08796 1.10099 1.12127 1.14794 1.16054 1.18944 1.23449 1.25346 1.30805 1.32131 1.38270 1.43635 1.47953 1.54937 5.05948 5.08233 5.14323 5.89944 5.90154 5.90525 5.90700 5.91698 5.93133 7.39187 8.62140 8.68204 22.26720 22.43249 22.45537 22.48338 22.54172 22.56949 22.59762 22.60360 22.67756 31.43401 31.47202 41.42896 41.43151 191.63484 217.49010 217.55713 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 27 28 Cl Cl S O O N N C C C C C C C C C H H H H H H H H H H H H -0.029587 -0.064533 0.967058 -0.514462 -0.517902 -0.347176 -0.001185 -0.331938 -0.327493 0.023510 -0.565545 -0.578332 -0.188367 -0.330452 -0.169058 -0.300076 0.238776 0.294641 0.255624 0.253946 0.277019 0.258922 0.315100 0.283940 0.307082 0.283532 0.249851 0.257103 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl S O O N N C C C C C C C C C -0.029587 -0.064533 0.967058 -0.514462 -0.517902 -0.347176 -0.001185 0.201480 0.182077 0.023510 -0.029604 0.020708 0.118716 -0.046920 0.080793 -0.042973 0.00000 -6.52483165e-01 7.32610529e-01 -1.43892579e+00 1.89255309e+02 -1.30770655e+01 1.54754568e+02 5.70470287e+00 1.24149815e+01 1.32105532e+02 0.0011 0.0022 0.0023 2.9369 7.4487 10.1809 22.6410 28.7435 42.1757 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 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|A|A|A|A|A|A 22.3228 28.6512 42.0890 53.2747 70.1058 75.2635 116.5167 139.4489 150.5567 182.4149 198.6271 210.0916 227.3519 242.6873 261.0462 277.5125 320.3111 351.2177 377.7976 394.6657 431.4170 467.7923 489.8478 579.7403 594.5462 621.3237 681.7890 686.0477 706.0694 760.4704 793.6817 811.5135 820.1006 906.1921 913.3587 933.5519 944.6627 955.6695 968.6937 998.9245 1005.7737 1016.4161 1020.0627 1056.7993 1060.9929 1108.4903 1126.2210 1190.3654 1192.0683 1231.1134 1247.2968 1258.4528 1298.4172 1303.7175 1316.8684 1318.1440 1352.5886 1376.8840 1411.3078 1433.6936 1436.7673 1439.0186 1448.2943 1469.9807 1541.4505 1568.5345 2945.6779 2987.0094 3028.6512 3045.2713 3050.5547 3083.7165 3127.3689 3145.9828 3156.1830 3157.3930 3173.1190 3178.2086 5.0960 8.5510 9.6362 12.2615 5.9283 9.5022 3.5686 4.3359 4.6675 3.9529 5.5304 4.2445 6.6176 9.4344 5.4912 3.8325 6.8894 2.4243 7.0195 3.7020 3.8138 7.2024 4.7957 5.1356 7.9336 4.0501 7.1210 6.2165 2.2941 1.2929 10.9470 2.2022 1.5218 2.1285 1.4090 9.5913 2.1519 1.4058 6.9743 1.3842 1.5570 4.1899 3.7094 2.0502 2.1896 1.5988 1.4196 1.3590 1.3127 2.7748 1.1868 1.1600 1.2111 9.1743 1.1579 1.2568 1.1892 1.2303 2.0441 1.7502 1.0788 1.0806 1.0851 1.0926 5.7060 6.7118 1.0656 1.0596 1.0919 1.1035 1.0600 1.0571 1.1100 1.0884 1.0925 1.0929 1.1119 1.1002 0.0015 0.0041 0.0101 0.0205 0.0172 0.0317 0.0285 0.0497 0.0623 0.0775 0.1286 0.1104 0.2015 0.3274 0.2205 0.1739 0.4165 0.1762 0.5903 0.3397 0.4182 0.9286 0.6780 1.0170 1.6523 0.9212 1.9503 1.7239 0.6738 0.4405 4.0629 0.8545 0.6030 1.0298 0.6925 4.9250 1.1314 0.7565 3.8559 0.8138 0.9280 2.5504 2.2741 1.3491 1.4523 1.1575 1.0609 1.1346 1.0990 2.4779 1.0878 1.0824 1.2029 9.1874 1.1830 1.2866 1.2818 1.3742 2.3988 2.1195 1.3121 1.3184 1.3410 1.3910 7.9881 9.7292 5.4475 5.5704 5.9011 6.0293 5.8118 5.9226 6.3964 6.3466 6.4122 6.4191 6.5964 6.5477 1.8229 1.6266 1.7894 0.3987 4.0215 0.8910 0.4194 0.7929 3.7891 6.1328 3.8395 5.3784 3.6722 8.6842 3.2123 15.0075 3.4561 5.3325 17.8337 10.5520 22.7002 56.8378 26.8926 95.9874 13.0274 15.5734 22.6810 85.0677 33.9166 23.8707 88.7541 20.8898 36.6597 19.5471 1.2889 70.3767 18.5911 0.2671 10.8255 0.3056 3.1341 6.3559 4.7282 8.3516 9.1160 7.5958 17.1207 3.2492 5.1227 48.4920 10.9528 9.1689 12.8683 6.2859 16.4303 9.3414 2.9505 1.4515 29.0286 17.7572 26.5184 10.4050 13.0215 17.9519 5.1045 5.7006 30.2328 11.4984 7.8305 7.7789 21.7550 8.0134 13.6898 9.2199 1.2561 2.8170 4.8588 16.7906 17 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.03 -0.05 0.04 0.01 0.10 0.00 0.02 0.00 -0.01 0.03 -0.01 0.00 0.02 -0.01 0.00 0.04 0.01 -0.10 -0.23 0.15 -0.02 0.04 -0.03 0.02 0.04 0.04 -0.01 -0.02 -0.01 -0.02 0.01 -0.04 0.04 0.00 0.04 0.06 0.16 -0.19 -0.09 -0.20 0.16 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