Gaussian 09 GINC-KIMIK2068 CBGUSER 000235528 EM64L-G09RevD.01 17-Dec-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 200.17349999999993 0 1 AuxInfo=1/0/N:14,12,13,11,8,7,9,6,10,5,4,2,3,1/E:(2,3)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:28SO1O1NNC3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;;s5s7s9;s8s9;s4;s4;s9;s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23831.inp" -scrdir="/scratch/" chk=000235528.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 000235528 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 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 1 1 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 1.0078250 1.0078250 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 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 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 9 11 12 12 12 13 13 13 14 14 14 2 3 4 6 12 13 10 27 28 7 8 10 15 11 16 10 11 14 17 18 19 20 21 22 23 24 25 26 1.449 1.4497 1.7274 1.7448 1.4807 1.4806 1.425 1.0121 1.0136 1.3942 1.392 1.4072 1.0945 1.4002 1.0939 1.4237 1.398 1.4928 1.0901 1.1079 1.1045 1.102 1.1081 1.1016 1.1046 1.0991 1.1016 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 12 10 10 27 1 1 7 6 6 10 6 6 11 10 10 11 5 5 7 8 8 9 4 4 4 18 18 19 4 4 4 21 21 22 9 9 9 24 24 25 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 6 4 6 6 12 13 13 27 28 28 7 8 8 10 15 15 11 16 16 11 14 14 7 9 9 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 120.9491 106.6411 108.3005 106.6648 108.181 105.0119 115.2653 115.2748 114.1144 114.9466 114.4754 110.2909 119.2432 120.1306 120.6244 120.0362 120.0099 119.9488 119.7146 120.5594 119.718 118.9003 120.9207 120.1789 119.1189 120.987 119.6974 121.0131 119.2848 119.7015 109.1859 109.5664 114.3221 106.464 109.0764 107.9299 109.2229 114.3203 109.5148 109.111 106.4521 107.9224 112.5004 111.2744 111.7473 106.5733 106.6123 107.8228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 6 6 2 2 3 3 4 4 1 1 1 13 13 13 1 1 1 12 12 12 27 27 28 28 1 1 8 8 1 1 7 7 6 6 15 15 6 6 16 16 11 11 14 14 10 10 14 14 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 13 12 13 12 13 7 8 7 8 7 8 18 19 20 18 19 20 21 22 23 21 22 23 7 9 7 9 10 15 10 15 11 16 11 16 5 9 5 9 9 17 9 17 5 7 5 7 8 17 8 17 24 25 26 24 25 26 177.5568 -46.1867 47.0331 -176.7104 -67.6426 68.6138 -156.0355 23.4777 -23.2893 156.2239 90.325 -90.1618 -49.4421 -165.6828 73.0394 173.7952 57.5545 -63.7233 48.7737 -73.7796 164.992 -174.4678 62.9789 -58.2495 154.0849 -31.0264 24.8882 -160.2232 -179.3466 1.4715 1.1426 -178.0393 179.2191 -1.8151 -1.2745 177.6913 174.7926 -0.1631 -6.025 179.0193 0.4247 -179.8526 -178.5499 1.1729 -175.5236 -0.6642 4.5526 179.412 0.5365 -179.1852 -179.5391 0.7393 -175.962 -56.4497 64.144 4.1151 123.6274 -115.7789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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= 6786 NPrTT= 33746 LenC2= 6305 LenP2D= 20826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.03D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00607 0.00613 0.00695 0.00744 0.00917 0.01071 0.01218 0.01391 0.01514 0.01796 0.01897 0.02054 0.02095 0.02107 0.02125 0.02158 0.02590 0.06908 0.06981 0.07153 0.07215 0.07726 0.07766 0.09651 0.10506 0.11929 0.14096 0.15837 0.15892 0.15989 0.15993 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16028 0.16113 0.16459 0.16802 0.17994 0.18306 0.19535 0.21537 0.22741 0.23521 0.24525 0.25004 0.25021 0.25384 0.26433 0.32808 0.32941 0.33177 0.33195 0.33288 0.33460 0.33497 0.33644 0.33780 0.33927 0.34324 0.34381 0.34502 0.34524 0.34823 0.40149 0.41530 0.41549 0.44489 0.45176 0.45494 0.46008 0.46763 0.49044 0.59199 0.96162 RFO step: Lambda=-3.53819970D-07. 1 2 3 0.00175236 0.00000383 0.00000000 0.00000591 0.00000501 0.00000501 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 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 3.07130 3.07607 3.59832 3.58200 2.79856 2.79885 2.63368 1.91806 1.91995 2.64576 2.65297 2.68998 2.07163 2.67436 2.06595 2.71600 2.66924 2.86526 2.07167 2.08364 2.08862 2.10501 2.08365 2.10452 2.08874 2.08271 2.09561 2.09599 2.15232 1.83086 1.88106 1.82828 1.87010 1.88796 1.92754 1.93015 2.01481 2.11488 2.10375 2.06263 2.04533 2.06986 2.16796 2.06749 2.09275 2.12212 2.03206 2.11677 2.13350 2.07800 2.09116 2.11391 2.09576 2.10267 2.08474 2.13599 2.07724 2.06992 1.89798 1.87178 1.99064 1.88575 1.91856 1.89599 1.89847 1.99069 1.87175 1.91815 1.88505 1.89656 1.93976 1.95074 1.94986 1.87343 1.87151 1.87445 -3.11909 -0.86711 0.87533 3.12732 -1.11501 1.13698 -2.67877 0.45433 -0.32892 2.80418 1.63359 -1.51650 -0.81897 -2.85415 1.32895 -3.02440 1.22360 -0.87649 0.81342 -1.33436 2.84802 3.01753 0.86975 -1.23106 3.10624 -0.03040 0.03247 -3.10416 3.14050 0.04178 0.00792 -3.09080 3.13789 -0.04716 -0.01284 3.08529 -3.13026 0.00643 -0.03229 3.10440 0.00349 3.13586 -3.09419 0.03818 3.12169 -0.01498 -0.00401 -3.14068 0.01003 -3.12237 3.13552 0.00312 -3.14018 -1.04753 1.05339 0.01764 2.11029 -2.07198 0.00008 -0.00002 -0.00001 0.00015 -0.00011 -0.00012 -0.00006 -0.00005 -0.00004 -0.00007 -0.00011 0.00004 -0.00002 0.00004 -0.00001 -0.00001 -0.00005 -0.00003 -0.00002 0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00004 0.00008 -0.00004 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00004 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00009 0.00058 0.00063 -0.00040 -0.00035 -0.00018 -0.00022 -0.00020 -0.00023 -0.00025 0.00007 -0.00006 0.00002 -0.00004 -0.00003 -0.00011 -0.00014 -0.00004 0.00002 0.00008 0.00000 0.00007 -0.00002 0.00007 -0.00006 -0.00012 -0.00006 -0.00001 0.00038 -0.00011 0.00030 0.00001 -0.00068 -0.00067 -0.00063 0.00010 -0.00006 -0.00013 -0.00018 -0.00015 -0.00022 0.00036 -0.00022 0.00020 0.00003 -0.00012 0.00000 0.00012 0.00013 0.00006 -0.00019 -0.00006 0.00010 -0.00004 -0.00010 0.00006 0.00004 0.00003 0.00060 0.00039 -0.00019 -0.00031 -0.00054 0.00002 0.00042 0.00061 -0.00031 -0.00034 -0.00043 0.00013 -0.00019 0.00012 0.00005 -0.00025 0.00015 0.00090 0.00002 0.00051 -0.00037 0.00066 -0.00022 -0.00098 -0.00126 -0.00106 -0.00134 -0.00103 -0.00131 -0.00085 -0.00097 -0.00095 0.00050 0.00038 0.00040 0.00056 0.00065 0.00050 -0.00082 -0.00073 -0.00087 -0.00538 -0.00569 0.00223 0.00193 0.00026 0.00008 0.00056 0.00039 0.00014 0.00010 -0.00017 -0.00021 -0.00087 -0.00057 -0.00069 -0.00039 -0.00021 0.00000 -0.00017 0.00004 0.00053 0.00022 0.00022 -0.00008 0.00018 -0.00003 0.00048 0.00028 0.00036 0.00037 0.00051 0.00004 0.00006 0.00020 0.00011 0.00002 0.00058 0.00040 -0.00008 -0.00013 0.00006 0.00012 0.00010 0.00004 -0.00006 0.00008 -0.00001 0.00010 0.00001 -0.00002 0.00000 0.00006 -0.00001 0.00006 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00006 0.00002 0.00005 -0.00014 -0.00019 0.00005 -0.00014 0.00020 0.00025 -0.00019 -0.00029 -0.00031 -0.00003 0.00003 -0.00007 -0.00004 -0.00007 0.00011 -0.00005 0.00012 -0.00008 -0.00007 0.00009 0.00000 0.00007 -0.00013 0.00006 0.00007 -0.00002 -0.00005 -0.00002 0.00001 0.00001 -0.00009 -0.00022 -0.00015 -0.00015 0.00025 0.00035 -0.00011 -0.00017 -0.00025 0.00023 -0.00003 0.00033 0.00001 0.00002 0.00016 -0.00005 -0.00013 -0.00004 0.00048 -0.00030 0.00084 0.00006 0.00057 -0.00021 -0.00043 -0.00091 -0.00042 -0.00090 -0.00036 -0.00084 0.00095 0.00129 0.00109 0.00175 0.00210 0.00190 -0.00055 -0.00065 -0.00078 -0.00131 -0.00141 -0.00154 -0.00151 -0.00214 -0.00019 -0.00082 -0.00037 -0.00010 0.00014 0.00041 0.00030 0.00077 -0.00022 0.00025 -0.00060 0.00002 -0.00087 -0.00025 0.00014 0.00017 -0.00034 -0.00031 0.00053 -0.00010 0.00055 -0.00008 0.00001 -0.00002 -0.00001 -0.00004 0.00075 0.00071 0.00079 0.00076 0.00073 0.00081 0.00011 -0.00007 0.00116 0.00102 -0.00048 -0.00048 -0.00012 -0.00010 -0.00010 -0.00019 -0.00031 0.00015 -0.00007 0.00012 -0.00003 -0.00005 -0.00010 -0.00008 -0.00005 0.00008 0.00009 -0.00001 0.00009 -0.00004 0.00009 0.00000 -0.00010 -0.00001 -0.00015 0.00019 -0.00005 0.00016 0.00021 -0.00043 -0.00086 -0.00091 -0.00020 -0.00013 -0.00013 -0.00029 -0.00019 -0.00028 0.00047 -0.00027 0.00032 -0.00005 -0.00020 0.00009 0.00012 0.00021 -0.00007 -0.00014 0.00001 0.00008 -0.00009 -0.00012 0.00007 0.00005 -0.00006 0.00039 0.00024 -0.00034 -0.00005 -0.00019 -0.00009 0.00025 0.00036 -0.00008 -0.00036 -0.00010 0.00014 -0.00018 0.00028 0.00000 -0.00038 0.00011 0.00138 -0.00028 0.00135 -0.00031 0.00122 -0.00043 -0.00141 -0.00217 -0.00148 -0.00224 -0.00139 -0.00215 0.00009 0.00032 0.00014 0.00225 0.00248 0.00230 0.00000 0.00000 -0.00028 -0.00213 -0.00214 -0.00241 -0.00689 -0.00783 0.00205 0.00111 -0.00011 -0.00002 0.00070 0.00080 0.00043 0.00087 -0.00039 0.00005 -0.00147 -0.00054 -0.00156 -0.00063 -0.00007 0.00017 -0.00051 -0.00027 0.00106 0.00012 0.00077 -0.00016 0.00019 -0.00005 0.00048 0.00024 0.00110 0.00108 0.00130 0.00081 0.00079 0.00100 3.07140 3.07600 3.59947 3.58302 2.79808 2.79837 2.63356 1.91796 1.91985 2.64557 2.65266 2.69013 2.07156 2.67448 2.06592 2.71595 2.66914 2.86519 2.07162 2.08373 2.08870 2.10500 2.08374 2.10448 2.08883 2.08270 2.09551 2.09598 2.15217 1.83105 1.88100 1.82844 1.87030 1.88753 1.92669 1.92924 2.01460 2.11475 2.10363 2.06235 2.04514 2.06958 2.16843 2.06722 2.09306 2.12207 2.03186 2.11686 2.13362 2.07820 2.09110 2.11378 2.09578 2.10275 2.08465 2.13587 2.07731 2.06997 1.89792 1.87217 1.99088 1.88541 1.91851 1.89581 1.89838 1.99094 1.87211 1.91807 1.88469 1.89646 1.93990 1.95056 1.95014 1.87343 1.87113 1.87456 -3.11771 -0.86738 0.87668 3.12701 -1.11379 1.13654 -2.68018 0.45216 -0.33040 2.80194 1.63220 -1.51865 -0.81888 -2.85383 1.32909 -3.02215 1.22608 -0.87419 0.81343 -1.33436 2.84774 3.01540 0.86761 -1.23347 3.09935 -0.03823 0.03452 -3.10305 3.14039 0.04176 0.00863 -3.09000 3.13832 -0.04629 -0.01323 3.08534 -3.13173 0.00589 -0.03385 3.10376 0.00342 3.13603 -3.09470 0.03790 3.12274 -0.01486 -0.00324 -3.14084 0.01022 -3.12242 3.13600 0.00336 -3.13908 -1.04645 1.05468 0.01845 2.11108 -2.07098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000032 0.007159 0.001753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.807590e-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 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 9 11 12 12 12 13 13 13 14 14 14 2 3 4 6 12 13 10 27 28 7 8 10 15 11 16 10 11 14 17 18 19 20 21 22 23 24 25 26 1.6253 1.6278 1.9041 1.8955 1.4809 1.4811 1.3937 1.015 1.016 1.4001 1.4039 1.4235 1.0963 1.4152 1.0933 1.4372 1.4125 1.5162 1.0963 1.1026 1.1052 1.1139 1.1026 1.1137 1.1053 1.1021 1.1089 1.1092 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 12 10 10 27 1 1 7 6 6 10 6 6 11 10 10 11 5 5 7 8 8 9 4 4 4 18 18 19 4 4 4 21 21 22 9 9 9 24 24 25 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 6 4 6 6 12 13 13 27 28 28 7 8 8 10 15 15 11 16 16 11 14 14 7 9 9 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 123.3187 104.9004 107.7766 104.7526 107.1486 108.1723 110.4402 110.5896 115.4399 121.1735 120.5362 118.1801 117.1888 118.5942 124.2151 118.4587 119.9056 121.5886 116.4285 121.2822 122.2404 119.0604 119.8149 121.1183 120.0784 120.4742 119.4467 122.3832 119.0169 118.5979 108.7465 107.2452 114.0553 108.0455 109.9255 108.6325 108.7743 114.0582 107.2432 109.9018 108.0056 108.6648 111.1399 111.7689 111.7186 107.3396 107.2296 107.3979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 3 3 6 6 2 2 3 3 4 4 1 1 1 13 13 13 1 1 1 12 12 12 27 27 28 28 1 1 8 8 1 1 7 7 6 6 15 15 6 6 16 16 11 11 14 14 10 10 14 14 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 12 13 12 13 12 13 7 8 7 8 7 8 18 19 20 18 19 20 21 22 23 21 22 23 7 9 7 9 10 15 10 15 11 16 11 16 5 9 5 9 9 17 9 17 5 7 5 7 8 17 8 17 24 25 26 24 25 -178.7109 -49.6815 50.1527 179.1821 -63.8854 65.144 -153.4822 26.0313 -18.8457 160.6678 93.5977 -86.8889 -46.9235 -163.5309 76.1432 -173.2856 70.1069 -50.219 46.6057 -76.4534 163.1796 172.8918 49.8327 -70.5344 177.9743 -1.7418 1.8606 -177.8554 179.9374 2.3936 0.454 -177.0897 179.7878 -2.7023 -0.7355 176.7744 -179.3506 0.3684 -1.8501 177.8689 0.2002 179.6714 -177.2838 2.1874 178.8595 -0.8584 -0.23 -179.9479 0.5747 -178.8986 179.6519 0.1786 -179.919 -60.0189 60.3546 1.0107 120.9108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 200.17349999999993 AuxInfo=1/0/N:14,12,13,11,8,7,9,6,10,5,4,2,3,1/E:(2,3)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:28SO1O1NNC3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;;s5s7s9;s8s9;s4;s4;s9;s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449016 0.000000 1.449745 2.522318 0.000000 1.727378 2.552856 2.553801 0.000000 5.149500 6.253874 5.152217 5.758436 0.000000 1.744754 2.594516 2.593145 2.754866 3.719005 0.000000 2.713799 3.838037 2.929672 3.541516 2.441817 1.394215 0.000000 2.723994 2.950428 3.842858 3.549913 4.230270 1.392008 2.420495 0.000000 4.555256 5.200552 5.193869 5.265849 2.479187 2.810549 2.447874 2.435598 0.000000 4.027256 4.992951 4.321543 4.754944 1.424996 2.426556 1.407208 2.807867 1.423662 0.000000 4.024773 4.336062 4.980543 4.751634 3.741237 2.414677 2.796479 1.400240 1.397972 2.429991 0.000000 2.712859 3.889992 2.981281 1.480692 5.315058 3.289307 3.510360 4.284889 5.390248 4.625692 5.231406 0.000000 2.712932 2.973914 3.890574 1.480609 6.387061 3.300200 4.297490 3.532271 5.411893 5.262881 4.646691 2.485165 0.000000 6.047930 6.650878 6.649238 6.693153 2.926685 4.303268 3.821659 3.799862 1.492825 2.537616 2.506204 6.717861 6.735734 0.000000 2.852602 4.163124 2.538410 3.593539 2.666035 2.160558 1.094450 3.410049 3.441442 2.171588 3.890764 3.282700 4.644584 4.706198 0.000000 2.880608 2.580032 4.187131 3.620686 5.324144 2.163935 3.413516 1.093877 3.421143 3.901460 2.162372 4.650701 3.314260 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74090 1.22758 0.97491 1.00640 1.14560 0.40832 1.79994 1.80074 1.79896 0.20814 0.20681 0.20896 0.75442 0.76467 0.73123 0.44309 0.18635 0.44099 1.13252 0.85906 0.95641 1.02172 1.21426 1.03719 1.16249 0.43404 0.32802 0.41616 1.13252 0.85907 0.95581 1.02148 1.24819 1.00601 1.16057 0.46149 0.30502 0.41603 1.15944 0.83081 0.82618 0.79927 1.17899 0.92603 0.90682 0.44201 0.09507 0.15153 1.15924 0.83110 0.83119 0.80218 0.96818 0.95264 1.18435 0.17273 0.17743 0.54934 1.17422 0.81389 0.74566 0.53802 0.86166 0.95579 0.85806 -0.05243 0.02220 0.22999 1.17427 0.81400 0.74393 0.54474 0.90314 0.94427 0.80391 -0.00129 0.22815 0.23065 1.17432 0.81404 0.74904 0.52642 0.92720 0.92942 0.78253 0.03038 0.10607 0.21471 1.17433 0.81399 0.75550 0.35647 0.90499 0.91024 0.79180 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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 0 200.17349999999993 AuxInfo=1/0/N:14,12,13,11,8,7,9,6,10,5,4,2,3,1/E:(2,3)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:28SO1O1NNC3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;;s5s7s9;s8s9;s4;s4;s9;s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625260 0.000000 1.627787 2.863140 0.000000 1.904147 2.803355 2.802506 0.000000 5.260887 6.466153 5.234631 6.117467 0.000000 1.895514 2.848782 2.839399 3.077349 3.703731 0.000000 2.824611 4.072490 3.065164 3.859807 2.440741 1.400078 0.000000 2.847999 3.141985 4.104105 3.813681 4.262853 1.403891 2.478225 0.000000 4.692695 5.426012 5.390652 5.586642 2.457591 2.797306 2.470534 2.477744 0.000000 4.159233 5.234861 4.470777 5.091293 1.393684 2.426088 1.423476 2.869253 1.437248 0.000000 4.152560 4.534675 5.213606 5.034880 3.733961 2.396313 2.823209 1.415213 1.412500 2.456220 0.000000 2.790796 4.100219 3.105847 1.480936 5.632886 3.470474 3.734327 4.419417 5.597598 4.868463 5.386624 0.000000 2.793381 3.106984 4.102145 1.481089 6.669365 3.487681 4.508258 3.677599 5.640613 5.506123 4.832853 2.504238 0.000000 6.208894 6.894751 6.853506 7.039529 2.900187 4.313531 3.858243 3.865529 1.516232 2.555707 2.551035 6.953671 7.002823 0.000000 2.907873 4.354935 2.559906 3.875713 2.710130 2.166212 1.096262 3.455484 3.476714 2.205200 3.918385 3.523852 4.832043 4.757045 0.000000 2.970463 2.711557 4.445151 3.818336 5.354893 2.181749 3.461872 1.093255 3.474354 3.961577 2.201998 4.730078 3.405662 4.751829 4.343481 0.000000 5.017725 5.142440 6.197414 5.813178 4.615724 3.394733 3.919431 2.170205 2.163189 3.444989 1.096279 6.265406 5.379273 2.741453 5.014471 2.530687 0.000000 2.824964 4.292709 2.524119 2.111516 5.442974 3.624599 3.620735 4.810647 5.804251 4.846153 5.762795 1.102616 3.429470 7.168336 3.098707 5.230314 6.736860 0.000000 3.745483 4.880117 4.017217 2.094097 6.591719 4.536803 4.814489 5.383565 6.576494 5.887450 6.337902 1.105249 2.814151 7.881127 4.576537 5.596235 7.154129 1.786716 0.000000 3.179430 4.539526 3.642240 2.186059 4.903826 3.206009 3.284108 4.042039 4.851263 4.180291 4.771855 1.113924 2.773745 6.106424 3.248232 4.516857 5.639636 1.814867 1.802528 0.000000 2.826360 2.525301 4.293437 2.112008 7.140609 3.646562 4.877088 3.604434 5.867141 5.877055 4.860508 3.429350 1.102620 7.241511 5.285817 3.032259 5.287496 4.210903 3.803621 3.759122 0.000000 3.185420 3.643913 4.547106 2.186027 6.098828 3.229790 4.168402 3.193068 4.906268 4.930817 4.121907 2.771193 1.113665 6.167556 4.671093 3.058766 4.608371 3.759373 3.180113 2.574063 1.814396 0.000000 3.746520 4.017581 4.878664 2.094251 7.558533 4.552360 5.479256 4.751799 6.619042 6.463239 5.844053 2.817701 1.105313 7.931396 5.713925 4.450642 6.339435 3.804489 2.678586 3.189894 1.786319 1.802735 0.000000 6.690870 7.165626 7.523283 7.483663 3.987779 4.822438 4.642263 4.064195 2.172317 3.476123 2.649978 7.543165 7.246061 1.102120 5.627282 4.762251 2.375886 7.871988 8.438691 6.704546 7.380749 6.362417 8.159541 0.000000 6.699037 7.546654 7.281979 7.298959 2.896001 4.837313 4.224867 4.528669 2.185380 2.883198 3.296156 7.008688 7.262989 1.108950 5.017518 5.447689 3.524865 7.242904 7.854720 6.056270 7.646085 6.359659 8.102527 1.781279 0.000000 6.694808 7.374005 7.156757 7.724330 2.896873 4.832879 4.225179 4.515860 2.184907 2.884780 3.283172 7.633292 7.825200 1.109153 5.006207 5.416670 3.502160 7.713753 8.610493 6.843809 8.023778 7.067170 8.796127 1.780184 1.787607 0.000000 6.188951 7.315394 6.232608 7.026956 1.014993 4.527814 3.367441 4.867820 2.673926 2.106425 4.073713 6.540837 7.469168 2.538826 3.722047 5.948509 4.783765 6.406894 7.469212 5.738739 7.926257 6.807887 8.351850 3.631023 2.369351 2.348111 0.000000 5.317956 6.653452 4.989896 6.143781 1.015994 4.035315 2.647674 4.856552 3.380801 2.100825 4.552780 5.517717 6.893502 3.915206 2.484323 5.930288 5.505915 5.146313 6.446094 4.887702 7.424584 6.440636 7.736367 5.003337 3.856149 3.842623 1.742537 0.000000 1.0523778 0.3652998 0.3417159 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= 174 174 174 174 174 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 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= 6786 NPrTT= 33746 LenC2= 6246 LenP2D= 20447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.58D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1007.71812559363 -1007.70644973437 0.011675859254 -1008.09774639675 -0.391296662378 -1008.16127123439 -0.063524837643 -1008.26297820199 -0.101706967596 -1008.26812974724 -0.005151545255 -1008.26867455124 -0.000544804000 -1008.26896173123 -0.000287179987 -1008.26896621688 -0.000004485653 -1008.26896779172 -0.000001574834 -1008.26895062286 0.000017168855 -1008.26895090817 -0.000000285309 -1008.26895085731 0.000000050863 -1008.26895092126 -0.000000063949 -1008.26895092300 -0.000000001740 -1008.26895092317 -0.000000000174 -1008.26895092319 -0.000000000022 -1008.26895092320 -0.000000000009 -1008.26895092 18 1.005864815986e+03 -4.535129989095e+03 1.437721535456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.37454244e+00 1.84756982e-01 1.61856696e+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 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 1 1 -0.048422263 -0.007242229 0.098927438 0.066195655 -0.149403828 -0.075902222 0.019799238 0.161544809 -0.076737656 0.017220994 0.002733684 0.051565194 0.004546424 -0.013233793 -0.011437176 -0.048422662 -0.003869842 0.007186338 0.000889977 0.010718370 0.000398366 0.008003088 -0.019820364 0.000573227 -0.002288268 0.000585871 0.000536611 -0.005904351 0.010677094 0.008074586 0.003331904 -0.001534138 -0.001349651 0.008580528 0.009069181 -0.005962167 0.011131108 -0.006251834 -0.005830978 -0.009006164 -0.000875928 0.005339491 0.001355377 0.001098697 -0.000913287 0.001759471 0.000382933 -0.001035101 -0.001964095 -0.002848793 0.000400956 -0.001273070 -0.003002286 0.000768672 0.001125755 -0.003181583 -0.001294574 -0.006602415 -0.002108376 0.002098987 -0.002409412 0.002698683 0.000750656 -0.007133990 -0.000016768 0.001936711 0.000121174 0.003345488 -0.001321699 0.001489614 -0.002660587 -0.000784236 -0.002125779 0.003250668 0.002417030 -0.004831999 0.003048480 -0.003809497 -0.011906850 -0.002672812 0.004009189 0.006741012 0.009569203 0.001394791 0.161544809 0.031734394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1008.33903491392 -1008.33908470847 -0.000049794547 -1008.33905706838 0.000027640096 -1008.33908718356 -0.000030115187 -1008.33908844557 -0.000001262007 -1008.33920798617 -0.000119540603 -1008.33920833729 -0.000000351119 -1008.33920799591 0.000000341383 -1008.33920840222 -0.000000406313 -1008.33920842710 -0.000000024882 -1008.33920842864 -0.000000001535 -1008.33920842891 -0.000000000271 -1008.33920842897 -0.000000000057 -1008.33920842899 -0.000000000025 -1008.33920843 14 1.004309557962e+03 -4.451853069930e+03 1.397517232833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 -88.285343 -18.755500 -18.755272 -14.032600 -14.026721 -9.971804 -9.950908 -9.931287 -9.926462 -9.925638 -9.923564 -9.922205 -9.919046 -9.913719 -7.876724 -5.896791 -5.894375 -5.894106 -0.963953 -0.872070 -0.862221 -0.837791 -0.788455 -0.726794 -0.684730 -0.662597 -0.655306 -0.617978 -0.575488 -0.562745 -0.540189 -0.494173 -0.487396 -0.453481 -0.445328 -0.424464 -0.419340 -0.415633 -0.403123 -0.397305 -0.395661 -0.380363 -0.364456 -0.361508 -0.360813 -0.345505 -0.339036 -0.336870 -0.327832 -0.295453 -0.250849 -0.243636 -0.232106 -0.229831 -0.228899 -0.200576 -0.192551 -0.080526 -0.066856 -0.042247 -0.007389 0.009911 0.024713 0.038306 0.074899 0.080225 0.086276 0.094725 0.102499 0.106689 0.120153 0.127475 0.136579 0.150042 0.151438 0.156775 0.160863 0.170075 0.179432 0.182449 0.198515 0.203312 0.205226 0.225815 0.229590 0.239552 0.254644 0.268056 0.272211 0.296906 0.298078 0.308720 0.316138 0.329657 0.343644 0.350096 0.350380 0.352692 0.363899 0.373239 0.384922 0.389105 0.407187 0.412574 0.418381 0.432275 0.461044 0.466702 0.492740 0.504795 0.507437 0.520685 0.545935 0.561023 0.569748 0.593935 0.606343 0.616394 0.629402 0.638324 0.661709 0.684490 0.707732 0.715546 0.762131 0.768504 0.801395 0.810987 0.824426 0.840716 0.876931 0.886572 0.909775 0.921092 0.944369 0.950575 0.969700 0.981461 0.998818 1.022051 1.044342 1.054973 1.060755 1.087927 1.092551 1.098625 1.125086 1.142013 1.189529 1.198022 1.211979 1.275975 1.320722 1.367831 1.413363 1.433322 1.460918 1.553442 5.085123 5.113911 5.156343 7.403812 22.279526 22.508717 22.534689 22.573781 22.576814 22.604630 22.658635 22.696170 22.773880 31.459050 31.478235 41.451465 41.455855 191.646303 121.098134 29.118856 29.118871 22.048891 22.046889 15.956678 15.953448 15.955687 15.957313 15.957333 15.953496 15.955073 15.954619 15.956099 18.406840 17.468259 17.475284 17.477193 2.561380 2.842218 1.827391 1.917049 1.611277 1.624611 1.689046 1.947876 1.461008 2.014987 1.479468 1.615181 1.650771 1.344187 1.640835 1.695888 1.415129 1.561398 1.473257 1.372892 1.281333 0.950043 1.279275 2.176517 1.227388 1.280078 1.321840 1.188773 1.241768 1.489076 1.437685 1.270784 1.935141 1.544007 2.279009 2.298384 2.118346 1.735632 1.494886 2.957784 2.140119 1.572204 2.614712 2.837851 2.717989 1.349941 1.148186 1.272816 1.720339 1.253445 1.255562 1.298629 1.183896 1.137945 1.352281 1.253780 1.129159 1.300288 0.994819 1.047594 1.383299 1.444671 1.509466 1.415292 1.482518 1.339330 1.260811 1.134978 1.424960 1.262755 1.198269 1.224892 1.290843 1.156176 1.607010 2.151605 1.893838 2.294292 2.042957 2.310817 1.883161 2.074290 2.269539 1.995172 1.834294 1.663053 2.277426 2.022905 1.888579 2.343793 1.850480 2.207315 2.067258 2.062021 2.030111 2.252807 2.777540 2.492351 2.744583 2.562436 2.522650 2.348355 2.311407 2.638876 2.472726 2.504479 2.387816 2.681253 2.636063 2.652703 2.802094 2.678939 3.075619 2.796263 2.807630 2.839590 3.026197 3.077560 3.036307 3.024584 2.902306 2.969062 2.532158 2.866446 2.739234 2.867560 2.833136 2.639969 2.787458 2.579143 2.800484 2.576335 2.591941 2.736045 2.862662 4.034362 3.321530 3.354230 4.747340 4.646500 13.885132 13.803193 13.884751 29.751976 57.409558 57.389549 57.411164 57.401392 57.403104 57.401534 57.389220 57.397207 57.383953 80.072394 80.071058 105.854159 105.853234 495.401735 1.004309557962D+03 PT1840.900S 2017-12-17T09:28:15.000+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 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 H H 1.151994 -0.561864 -0.566175 -0.316160 -0.628384 -0.147061 -0.385780 -0.254127 0.390199 0.228263 -0.410788 -0.620346 -0.619599 -0.845603 0.272484 0.276153 0.244989 0.271490 0.241343 0.226623 0.274037 0.224968 0.240645 0.244022 0.243900 0.229242 0.300578 0.294958 0.00000 -9.97180 -9.95091 -9.93129 -9.92646 -9.92564 -9.92356 -9.92221 -9.91905 -9.91372 -7.87672 -5.89679 -5.89437 -5.89411 -0.96395 -0.87207 -0.86222 -0.83779 -0.78845 -0.72679 -0.68473 -0.66260 -0.65531 -0.61798 -0.57549 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1.21198 1.27598 1.32072 1.36783 1.41336 1.43332 1.46092 1.55344 5.08512 5.11391 5.15634 7.40381 22.27953 22.50872 22.53469 22.57378 22.57681 22.60463 22.65863 22.69617 22.77388 31.45905 31.47824 41.45147 41.45586 191.64630 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 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 -88.28534 -18.75550 -18.75527 -14.03260 -14.02672 -9.97180 -9.95091 -9.93129 -9.92646 -9.92564 -9.92356 -9.92221 -9.91905 -9.91372 -7.87672 -5.89679 -5.89437 -5.89411 -0.96395 -0.87207 -0.86222 -0.83779 -0.78845 -0.72679 -0.68473 -0.66260 -0.65531 -0.61798 -0.57549 -0.56274 -0.54019 -0.49417 -0.48740 -0.45348 -0.44533 -0.42446 -0.41934 -0.41563 -0.40312 -0.39731 -0.39566 -0.38036 -0.36446 -0.36151 -0.36081 -0.34550 -0.33904 -0.33687 -0.32783 -0.29545 -0.25085 -0.24364 -0.23211 -0.22983 -0.22890 -0.20058 -0.19255 -0.08053 -0.06686 -0.04225 -0.00739 0.00991 0.02471 0.03831 0.07490 0.08022 0.08628 0.09473 0.10250 0.10669 0.12015 0.12748 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74105 1.22734 0.97819 1.00490 1.13712 0.60678 1.79702 1.79627 1.79729 0.20943 0.20772 0.20998 0.69867 0.70639 0.69277 0.47827 0.24651 0.49141 1.13286 0.85890 0.97954 1.01774 1.20192 0.92109 1.13945 0.47863 0.35067 0.45671 1.13286 0.85891 0.97876 1.01656 1.24826 0.86494 1.15107 0.50691 0.32070 0.46664 1.15982 0.83044 0.85975 0.83288 1.09667 0.91609 0.87018 0.42487 0.05866 0.18514 1.15902 0.83141 0.81031 0.76203 0.98102 0.96482 1.21113 0.22309 0.20202 0.55399 1.17446 0.81389 0.74860 0.59273 0.78351 0.94651 0.83654 -0.02890 -0.04135 0.23813 1.17427 0.81406 0.74243 0.55670 0.89231 0.94173 0.81336 0.02979 0.22368 0.23970 1.17433 0.81410 0.74862 0.53422 0.91758 0.92097 0.79219 0.05726 0.09977 0.22668 1.17435 0.81403 0.75222 0.37867 0.89271 0.89795 0.80092 -0.08581 -0.15805 0.20762 1.17442 0.81396 0.76390 0.36313 0.89483 0.87263 0.79231 -0.09098 -0.10327 0.17332 1.17441 0.81403 0.75351 0.55280 0.90738 0.93244 0.76734 0.08011 0.15471 0.24938 1.17427 0.81439 0.73421 0.69660 0.93355 0.84604 0.90574 0.20432 0.12175 0.18833 1.17427 0.81439 0.73421 0.69768 0.94741 0.82576 0.91233 0.21267 0.10863 0.19342 1.17419 0.81433 0.72059 0.74249 0.87750 0.93652 0.91910 0.14885 0.29174 0.21070 0.50590 0.21414 0.50838 0.21177 0.51546 0.24676 0.50616 0.21940 0.50697 0.24749 0.50862 0.28106 0.50591 0.21793 0.50882 0.27919 0.50697 0.24744 0.51041 0.24620 0.50689 0.26385 0.50672 0.26272 0.49500 0.17546 0.49387 0.18811 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 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 H H 0.972875 -0.537512 -0.545598 -0.234504 -0.698854 -0.064115 -0.428032 -0.285732 0.325391 0.345763 -0.386102 -0.619203 -0.620771 -0.836008 0.279966 0.279850 0.237780 0.274444 0.245533 0.210320 0.276159 0.211987 0.245593 0.243385 0.229252 0.230566 0.329545 0.318019 0.00000 -2.71190511e+00 3.38144521e-01 2.09750678e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8930 0.8595 5.3313 8.7564 -86.9615 -84.3695 -97.8896 -5.6100 12.9513 -0.0051 2.7787 5.3707 -8.1494 -5.6100 12.9513 -0.0051 -152.2157 3.4896 13.4078 -46.5715 10.7078 42.2523 -11.8343 -1.6219 10.9233 3.2659 -3071.2161 -746.4795 -607.3175 -112.5587 65.4960 -78.2585 4.4622 35.2294 11.2494 -619.0505 -643.7610 -266.8933 -4.7883 32.1454 -5.4557 0 -1008.3392084 8.176E-9 6.741E-5 2.0659011,3.9929946,-6.0588957,-4.1709198,9.6290078,-0.0038042 C01 [X(C9H14N2O2S1)] -2.7119051 0.3381445 2.0975068 @ 0.000100873 0.000118491 0.000027137 0.000020641 -0.000064990 -0.000035389 0.000004822 -0.000027115 -0.000002873 0.000081128 0.000016156 0.000072257 0.000048371 -0.000009229 0.000105949 -0.000323511 -0.000097339 0.000127594 0.000158210 0.000014627 -0.000041220 0.000128757 0.000087003 -0.000090220 0.000072354 -0.000004017 0.000012859 -0.000124772 0.000025722 -0.000021241 -0.000107983 -0.000007778 0.000009219 -0.000060218 -0.000185963 -0.000032809 -0.000126388 0.000147042 -0.000038475 0.000047496 0.000040315 -0.000015345 -0.000027342 -0.000009367 -0.000008131 -0.000010151 0.000003685 0.000016473 0.000005213 0.000016172 -0.000005519 0.000015861 0.000015134 -0.000010280 0.000013985 0.000043224 0.000002588 0.000022421 -0.000001962 0.000003202 0.000019284 -0.000010987 -0.000015249 0.000023941 -0.000001013 -0.000005783 0.000027527 -0.000042572 -0.000000879 -0.000026618 0.000004892 0.000002241 0.000011208 -0.000013334 -0.000011184 -0.000006474 -0.000033922 0.000004881 0.000037482 0.000012083 -0.000060560 -0.000026117 -0.000034957 0.000010756 200.17349999999993 AuxInfo=1/0/N:14,12,13,11,8,7,9,6,10,5,4,2,3,1/E:(2,3)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:28SO1O1NNC3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;;s5s7s9;s8s9;s4;s4;s9;s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000235528 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H14N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.17349999999993 0 1 AuxInfo=1/0/N:14,12,13,11,8,7,9,6,10,5,4,2,3,1/E:(2,3)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:28SO1O1NNC3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;;s5s7s9;s8s9;s4;s4;s9;s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24436.inp" -scrdir="/scratch/" chk=000235528-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 000235528 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 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 1 1 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 1.0078250 1.0078250 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 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| 0.000229 0.000066 0.039452 0.010784 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.228119e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1041.6871001451 176 404 176 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 200.17349999999993 AuxInfo=1/0/N:14,12,13,11,8,7,9,6,10,5,4,2,3,1/E:(2,3)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:28SO1O1NNC3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;;s5s7s9;s8s9;s4;s4;s9;s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625259 0.000000 1.627787 2.863140 0.000000 1.904148 2.803355 2.802506 0.000000 5.260888 6.466153 5.234631 6.117467 0.000000 1.895515 2.848782 2.839398 3.077349 3.703730 0.000000 2.824611 4.072490 3.065164 3.859807 2.440741 1.400078 0.000000 2.847999 3.141984 4.104104 3.813681 4.262853 1.403891 2.478225 0.000000 4.692695 5.426011 5.390652 5.586643 2.457591 2.797306 2.470534 2.477744 0.000000 4.159233 5.234861 4.470776 5.091293 1.393684 2.426088 1.423475 2.869254 1.437249 0.000000 4.152560 4.534675 5.213606 5.034881 3.733960 2.396313 2.823209 1.415213 1.412500 2.456221 0.000000 2.790796 4.100218 3.105846 1.480935 5.632886 3.470474 3.734327 4.419417 5.597599 4.868463 5.386624 0.000000 2.793381 3.106984 4.102145 1.481089 6.669365 3.487681 4.508258 3.677599 5.640614 5.506123 4.832854 2.504238 0.000000 6.208895 6.894751 6.853506 7.039529 2.900187 4.313531 3.858243 3.865529 1.516232 2.555708 2.551035 6.953672 7.002823 0.000000 2.907873 4.354934 2.559905 3.875713 2.710131 2.166212 1.096261 3.455484 3.476714 2.205200 3.918385 3.523852 4.832043 4.757045 0.000000 2.970463 2.711557 4.445151 3.818336 5.354893 2.181749 3.461872 1.093254 3.474354 3.961577 2.201998 4.730078 3.405662 4.751829 4.343481 0.000000 5.017725 5.142440 6.197414 5.813178 4.615723 3.394732 3.919430 2.170205 2.163189 3.444989 1.096279 6.265406 5.379272 2.741453 5.014471 2.530686 0.000000 2.824964 4.292708 2.524118 2.111515 5.442974 3.624598 3.620735 4.810646 5.804251 4.846152 5.762795 1.102616 3.429470 7.168336 3.098707 5.230314 6.736859 0.000000 3.745483 4.880115 4.017216 2.094096 6.591719 4.536802 4.814489 5.383564 6.576494 5.887449 6.337901 1.105248 2.814150 7.881127 4.576537 5.596234 7.154128 1.786716 0.000000 3.179431 4.539525 3.642240 2.186059 4.903826 3.206009 3.284108 4.042040 4.851263 4.180290 4.771856 1.113925 2.773745 6.106424 3.248232 4.516857 5.639636 1.814867 1.802527 0.000000 2.826360 2.525300 4.293436 2.112009 7.140609 3.646562 4.877088 3.604434 5.867142 5.877055 4.860508 3.429350 1.102620 7.241511 5.285816 3.032259 5.287495 4.210903 3.803621 3.759123 0.000000 3.185421 3.643913 4.547105 2.186027 6.098828 3.229789 4.168402 3.193067 4.906268 4.930816 4.121907 2.771193 1.113666 6.167556 4.671092 3.058766 4.608370 3.759372 3.180113 2.574063 1.814397 0.000000 3.746520 4.017581 4.878663 2.094251 7.558534 4.552360 5.479256 4.751799 6.619042 6.463239 5.844053 2.817700 1.105313 7.931397 5.713925 4.450642 6.339435 3.804488 2.678586 3.189894 1.786319 1.802735 0.000000 6.690870 7.165627 7.523283 7.483664 3.987779 4.822438 4.642263 4.064196 2.172317 3.476124 2.649978 7.543165 7.246062 1.102120 5.627283 4.762251 2.375887 7.871989 8.438691 6.704546 7.380749 6.362417 8.159542 0.000000 6.699036 7.546653 7.281978 7.298958 2.896001 4.837312 4.224866 4.528669 2.185380 2.883198 3.296155 7.008688 7.262989 1.108950 5.017518 5.447688 3.524864 7.242904 7.854719 6.056270 7.646084 6.359658 8.102527 1.781278 0.000000 6.694808 7.374005 7.156756 7.724330 2.896872 4.832879 4.225179 4.515860 2.184907 2.884780 3.283171 7.633292 7.825200 1.109152 5.006207 5.416670 3.502160 7.713753 8.610492 6.843809 8.023778 7.067169 8.796127 1.780184 1.787606 0.000000 6.188951 7.315393 6.232607 7.026956 1.014993 4.527814 3.367441 4.867820 2.673926 2.106425 4.073713 6.540837 7.469168 2.538827 3.722047 5.948509 4.783765 6.406893 7.469211 5.738739 7.926257 6.807886 8.351850 3.631024 2.369351 2.348112 0.000000 5.317956 6.653452 4.989896 6.143782 1.015994 4.035315 2.647674 4.856553 3.380801 2.100825 4.552780 5.517718 6.893503 3.915206 2.484324 5.930289 5.505915 5.146313 6.446094 4.887702 7.424584 6.440636 7.736368 5.003337 3.856149 3.842623 1.742537 0.000000 C9H14N2O2S 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 0 200.17349999999993 AuxInfo=1/0/N:14,12,13,11,8,7,9,6,10,5,4,2,3,1/E:(2,3)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:28SO1O1NNC3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;;s5s7s9;s8s9;s4;s4;s9;s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0523780 0.3652997 0.3417158 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= 6786 NPrTT= 33746 LenC2= 6246 LenP2D= 20447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.58D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1007.74101733328 -1007.33352146653 0.407495866757 -1007.81756929707 -0.484047830542 -1008.04148693052 -0.223917633449 -1008.28576537650 -0.244278445985 -1008.30867287012 -0.022907493617 -1008.32853198082 -0.019859110697 -1008.33843820568 -0.009906224862 -1008.33893769425 -0.000499488575 -1008.33903827223 -0.000100577980 -1008.33904252541 -0.000004253180 -1008.33922936525 -0.000186839834 -1008.33922757147 0.000001793778 -1008.33923012232 -0.000002550852 -1008.33923003479 0.000000087531 -1008.33923021138 -0.000000176590 -1008.33923021474 -0.000000003362 -1008.33923021559 -0.000000000847 -1008.33923021587 -0.000000000278 -1008.33923021590 -0.000000000030 -1008.33923021591 -0.000000000017 -1008.33923022 21 1.004309410757e+03 -4.451852907294e+03 1.397517166175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094531. 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= 15576 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= 7.80D-15 1.15D-09 XBig12= 3.75D+02 8.40D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.80D-15 1.15D-09 XBig12= 2.03D+02 3.61D+00. 84 vectors produced by pass 2 Test12= 7.80D-15 1.15D-09 XBig12= 5.35D-01 1.05D-01. 84 vectors produced by pass 3 Test12= 7.80D-15 1.15D-09 XBig12= 2.20D-04 1.36D-03. 56 vectors produced by pass 4 Test12= 7.80D-15 1.15D-09 XBig12= 2.41D-08 1.60D-05. 7 vectors produced by pass 5 Test12= 7.80D-15 1.15D-09 XBig12= 1.91D-12 1.99D-07. 3 vectors produced by pass 6 Test12= 7.80D-15 1.15D-09 XBig12= 8.62D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 402 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.828 -5.308 148.341 -0.190 0.574 106.120 327.860 -26.931 365.857 -10.284 4.049 208.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1295.800S 2017-12-17T09:33:53.000+01:00 -88.28535 -18.75550 -18.75527 -14.03261 -14.02672 -9.97180 -9.95091 -9.93129 -9.92647 -9.92564 -9.92357 -9.92220 -9.91904 -9.91372 -7.87673 -5.89679 -5.89438 -5.89411 -0.96395 -0.87207 -0.86222 -0.83780 -0.78845 -0.72679 -0.68473 -0.66260 -0.65531 -0.61798 -0.57549 -0.56274 -0.54019 -0.49417 -0.48740 -0.45349 -0.44533 -0.42447 -0.41934 -0.41563 -0.40312 -0.39730 -0.39566 -0.38036 -0.36446 -0.36151 -0.36081 -0.34551 -0.33904 -0.33687 -0.32783 -0.29545 -0.25085 -0.24363 -0.23211 -0.22983 -0.22890 -0.20058 -0.19255 -0.08053 -0.06686 -0.04224 -0.00739 0.00991 0.02470 0.03831 0.07489 0.08022 0.08627 0.09472 0.10250 0.10669 0.12015 0.12748 0.13658 0.15004 0.15143 0.15677 0.16086 0.17008 0.17943 0.18245 0.19851 0.20331 0.20523 0.22582 0.22958 0.23955 0.25463 0.26806 0.27222 0.29689 0.29808 0.30872 0.31614 0.32964 0.34364 0.35010 0.35038 0.35269 0.36390 0.37323 0.38493 0.38911 0.40717 0.41258 0.41836 0.43226 0.46104 0.46669 0.49273 0.50480 0.50744 0.52068 0.54595 0.56102 0.56974 0.59392 0.60635 0.61638 0.62939 0.63834 0.66174 0.68448 0.70772 0.71550 0.76212 0.76849 0.80140 0.81098 0.82442 0.84070 0.87693 0.88657 0.90978 0.92109 0.94437 0.95056 0.96970 0.98145 0.99883 1.02205 1.04434 1.05498 1.06077 1.08794 1.09256 1.09862 1.12509 1.14202 1.18957 1.19803 1.21198 1.27596 1.32071 1.36783 1.41338 1.43333 1.46092 1.55344 5.08512 5.11390 5.15634 7.40381 22.27953 22.50871 22.53469 22.57378 22.57681 22.60463 22.65864 22.69617 22.77388 31.45904 31.47824 41.45146 41.45586 191.64630 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 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 H H 0.972842 -0.537484 -0.545584 -0.234483 -0.698888 -0.064121 -0.428110 -0.285682 0.325380 0.345847 -0.386126 -0.619285 -0.620813 -0.836023 0.280003 0.279842 0.237789 0.274465 0.245547 0.210341 0.276167 0.211996 0.245602 0.243388 0.229252 0.230569 0.329547 0.318021 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 S O O N N C C C C C C C C C 0.972842 -0.537484 -0.545584 -0.234483 -0.051319 -0.064121 -0.148108 -0.005840 0.325380 0.345847 -0.148337 0.111068 0.112953 -0.132814 0.00000 -2.69982996e+00 2.69106593e-01 2.12283810e+00 1.90828411e+02 -5.30752107e+00 1.48341386e+02 -1.90122670e-01 5.74122733e-01 1.06120499e+02 -2.4320 -0.0016 -0.0005 0.0013 6.4063 15.7258 38.6360 54.6387 65.9378 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 38.5426 54.4612 65.8315 119.1824 125.3696 180.1329 193.0788 207.1649 215.7229 226.9268 242.6788 248.6102 271.9312 288.5205 302.5419 309.9783 360.5653 382.3804 384.1468 423.2095 429.9674 446.1458 458.7540 484.6109 532.7967 595.1539 612.8445 723.5099 739.9007 805.9702 810.3993 856.9322 862.2131 880.8086 943.2284 952.0407 985.0859 1016.0995 1019.3244 1044.0133 1077.5125 1083.1366 1112.9542 1138.9882 1172.0175 1199.7291 1207.3105 1273.1269 1295.5657 1387.9101 1403.9537 1405.9702 1417.4346 1424.6260 1453.8715 1464.8220 1469.3285 1473.0746 1478.4495 1482.3427 1495.5274 1576.0572 1617.7003 1643.2411 2915.1965 2918.9704 2954.6194 3022.4339 3038.2562 3040.0771 3090.6033 3096.2232 3097.8001 3132.7440 3137.9443 3172.9356 3569.4131 3708.5048 3.8104 3.5660 3.1751 3.6034 6.3312 1.1244 2.6182 5.0879 1.3661 2.4948 2.5305 1.7020 5.6958 2.6670 2.7977 3.7758 1.2590 4.2295 2.9510 1.2809 4.8976 3.2330 3.6500 5.4045 5.0912 5.4256 6.2534 3.0835 4.2864 6.9333 1.4149 4.3641 5.5459 1.5032 1.3551 11.2136 1.6029 1.4366 1.7191 1.5289 1.6991 1.2334 1.3738 1.2938 5.1035 3.4144 1.6764 1.3386 2.2454 2.1257 1.9257 1.1333 1.1400 3.1117 1.0474 1.0499 1.0469 1.0445 1.0582 1.2007 3.2718 7.4561 4.1264 1.2991 1.0468 1.0460 1.0397 1.0974 1.0872 1.0854 1.0954 1.0982 1.0995 1.0898 1.0913 1.0950 1.0452 1.1036 0.0033 0.0062 0.0081 0.0302 0.0586 0.0215 0.0575 0.1287 0.0375 0.0757 0.0878 0.0620 0.2482 0.1308 0.1509 0.2138 0.0964 0.3644 0.2566 0.1352 0.5335 0.3791 0.4526 0.7478 0.8515 1.1323 1.3838 0.9510 1.3826 2.6535 0.5475 1.8882 2.4291 0.6871 0.7103 5.9883 0.9164 0.8739 1.0524 0.9819 1.1623 0.8526 1.0026 0.9889 4.1304 2.8955 1.4397 1.2784 2.2206 2.4126 2.2364 1.3200 1.3494 3.7210 1.3044 1.3272 1.3317 1.3354 1.3628 1.5544 4.3115 10.9120 6.3624 2.0668 5.2413 5.2510 5.3478 5.9063 5.9129 5.9103 6.1646 6.2031 6.2163 6.3015 6.3314 6.4950 7.8457 8.9428 1.4808 1.7536 0.5064 0.2243 1.3675 2.5322 0.4647 0.6469 2.0942 4.4739 7.9688 3.3677 1.2426 1.7908 0.7137 1.9370 157.3358 4.4936 11.6006 98.5067 68.1179 13.7507 8.3657 79.7585 15.1741 30.6157 24.5129 0.5136 0.5832 102.6888 9.5234 38.1657 14.6874 22.4977 1.5826 59.4327 17.8067 0.7574 1.7557 5.8087 33.7911 0.6594 20.8922 13.4058 11.9274 5.2476 13.3068 4.2432 20.2301 9.1482 25.9565 23.6268 2.8919 32.2219 22.7486 1.7741 19.4650 14.4050 45.7053 13.6932 98.7567 5.8838 34.2176 230.1794 28.2828 88.9867 39.7659 23.1925 5.0809 46.5995 13.0308 2.2010 3.0910 14.5509 8.1690 4.6084 70.8346 25.8990 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 1 1 0.01 -0.03 -0.01 0.01 -0.07 0.06 0.03 -0.06 -0.08 -0.02 0.05 0.01 0.05 -0.01 0.24 0.00 -0.02 -0.03 0.03 -0.01 0.09 -0.02 -0.02 -0.15 0.00 -0.02 -0.05 0.03 -0.01 0.10 -0.02 -0.02 -0.17 0.04 0.15 -0.09 -0.13 0.10 0.11 0.00 -0.02 -0.06 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