Gaussian 09 GINC-KIMIK2035 CBGUSER 000184585 EM64L-G09RevD.01 13-Oct-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 329.1402999999998 0 1 AuxInfo=1/0/N:19,20,15,17,18,12,11,21,13,14,8,9,10,16,2,1,7,5,6,4,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.1/rA:30ClClSO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;;;s3s8;s5s6s8;s8;s9;s1s11;s7;s12s13;s4s5s7;s14;s14;s17;s18;s2s19s20;s11;s12;s5;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10516.inp" -scrdir="/scratch/" chk=000184585.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 000184585 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 35 35 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R29 R30 R31 R32 1 2 3 3 4 5 5 5 6 7 7 7 8 8 8 9 11 11 12 12 13 14 14 15 17 17 18 18 19 19 20 20 13 21 6 9 16 10 16 24 10 14 16 26 9 10 11 12 13 22 15 23 15 17 18 25 19 27 20 28 21 29 21 30 1.7233 1.7237 1.733 1.7461 1.2054 1.414 1.4361 1.0198 1.3206 1.4318 1.4234 1.0199 1.414 1.487 1.4005 1.3966 1.3923 1.088 1.392 1.0902 1.4087 1.4127 1.4069 1.0919 1.3942 1.0875 1.3942 1.0975 1.3973 1.0908 1.3976 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 6 10 10 16 3 14 14 16 9 9 10 3 3 8 5 5 6 8 8 13 9 9 15 1 1 11 7 7 17 12 12 13 4 4 5 14 14 19 14 14 20 17 17 21 18 18 21 2 2 19 3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 16 24 24 10 16 26 26 10 11 11 8 12 12 6 8 8 13 22 22 15 23 23 11 15 15 17 18 18 13 25 25 5 7 7 19 27 27 20 28 28 21 29 29 21 30 30 19 20 20 94.4748 123.8882 115.5631 120.5487 110.1633 124.3216 115.5114 120.167 110.0791 119.9468 129.9741 109.329 128.7366 121.9344 124.6311 119.4152 115.9537 117.442 121.7141 120.8438 118.2164 120.9874 120.7962 118.7543 118.3776 122.8681 116.7038 122.7899 120.5062 119.5923 120.6181 119.7896 124.2201 124.3981 111.3818 119.6476 120.9941 119.3582 119.5673 120.769 119.6637 119.1689 120.3697 120.4613 119.3775 120.1402 120.4823 119.0655 119.2021 121.7324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 9 6 6 16 16 24 24 10 10 24 24 3 3 16 16 26 26 14 14 26 26 10 10 11 11 9 9 11 11 9 9 10 10 3 3 8 8 8 8 22 22 9 9 23 23 1 1 11 11 7 7 18 18 7 7 17 17 14 14 27 27 14 14 28 28 17 17 29 29 18 18 30 30 3 3 3 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 9 9 10 10 10 10 16 16 16 16 10 10 14 14 14 14 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 8 12 6 8 6 8 4 7 4 7 5 8 17 18 17 18 4 5 4 5 3 12 3 12 5 6 5 6 13 22 13 22 15 23 15 23 1 15 1 15 13 25 13 25 12 25 12 25 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 2 20 2 20 2 19 2 19 0.0031 -0.0024 179.9972 -0.022 179.9834 179.977 -0.0176 -0.0452 179.9607 179.9558 -0.0383 -179.9977 -0.003 -179.9798 0.0219 0.0147 -179.9837 -0.0131 179.981 179.9927 -0.0132 0.0012 -179.9985 -179.999 0.0013 179.9962 0.0012 -0.0035 -179.9986 0.0019 179.9972 -179.9984 -0.003 179.9972 0.0009 -0.0031 -179.9995 179.9991 -0.0032 0.0037 -179.9986 0.0018 -179.9971 179.9982 -0.0007 179.9991 -0.0021 0.0014 -179.9997 -179.9979 0.0022 0.0004 -179.9994 179.998 -0.002 -0.0003 179.9997 -0.0002 179.9997 179.9997 -0.0004 -0.0001 -179.9999 179.9999 0.0001 179.9998 -0.0001 -0.0001 179.9999 -179.9997 0.0003 0.0001 -179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 12246 NPrTT= 61191 LenC2= 9358 LenP2D= 29138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.16D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01214 0.01271 0.01300 0.01329 0.01356 0.01383 0.01417 0.01475 0.01507 0.01645 0.01758 0.01845 0.01956 0.01978 0.02041 0.02049 0.02079 0.02089 0.02095 0.02115 0.02122 0.02134 0.02139 0.02144 0.02148 0.02155 0.02165 0.11420 0.15624 0.16000 0.16000 0.16000 0.16004 0.16006 0.16015 0.16069 0.16218 0.18868 0.22007 0.22448 0.22654 0.23087 0.23554 0.23999 0.24533 0.24939 0.25000 0.25000 0.25005 0.25008 0.26002 0.26527 0.30759 0.31756 0.33201 0.33739 0.34065 0.34603 0.34655 0.34770 0.34851 0.35082 0.35389 0.37661 0.39328 0.40136 0.40994 0.41560 0.41950 0.42414 0.43803 0.44130 0.44355 0.44545 0.44762 0.45425 0.46034 0.46175 0.46615 0.48631 0.51146 0.58730 0.59907 0.95309 RFO step: Lambda=-2.19867023D-06. 1 2 0.00142040 0.00000092 0.00000052 0.00000006 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 R29 R30 R31 R32 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 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.44369 3.44914 3.45224 3.41368 2.37022 2.65655 2.68639 1.92942 2.54016 2.69056 2.65991 1.93160 2.69464 2.78101 2.68224 2.66748 2.64769 2.06987 2.66302 2.06704 2.67817 2.68637 2.68545 2.06613 2.66272 2.07418 2.66695 2.06156 2.66034 2.06612 2.65837 2.06672 1.61519 2.21464 2.00421 2.06433 1.89081 2.21727 1.99808 2.06783 1.93852 2.08785 2.25681 1.91561 2.24794 2.11963 2.13694 2.08160 2.06464 2.06180 2.13756 2.08382 2.07351 2.11689 2.09279 2.07418 2.06923 2.13977 2.04419 2.15400 2.08499 2.08381 2.10508 2.09430 2.16427 2.17919 1.93973 2.10854 2.09825 2.07640 2.08906 2.08949 2.10463 2.07350 2.10384 2.10585 2.09178 2.09106 2.10035 2.07908 2.08561 2.11849 0.00005 -0.00006 3.14158 -0.00110 3.14064 3.14086 -0.00059 -0.00111 3.14075 3.14010 -0.00122 -3.14148 -0.00003 -3.14159 0.00001 0.00029 -3.14130 -0.00038 3.14094 3.14091 -0.00095 0.00005 -3.14158 -3.14153 0.00002 3.14144 -0.00001 -0.00016 3.14157 -0.00004 3.14149 3.14156 -0.00009 3.14156 -0.00003 0.00001 -3.14158 3.14159 0.00002 0.00005 -3.14151 -0.00003 3.14158 3.14157 -0.00001 -3.14155 0.00002 0.00001 3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00004 0.00002 -3.14155 -0.00001 3.14158 3.14158 -0.00001 -0.00002 3.14159 3.14154 -0.00004 -3.14159 0.00001 0.00000 -3.14158 -3.14158 0.00000 0.00000 3.14158 -0.00010 -0.00010 0.00058 -0.00025 -0.00021 0.00001 0.00010 -0.00002 0.00008 0.00004 0.00001 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0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 -0.00032 0.00249 -0.00104 -0.00022 0.00014 0.00019 0.00000 0.00022 -0.00003 -0.00017 0.00001 0.00034 -0.00007 -0.00022 0.00052 0.00013 0.00030 -0.00026 0.00007 0.00037 0.00008 0.00009 0.00013 -0.00014 0.00014 -0.00006 -0.00005 0.00032 0.00017 0.00026 0.00017 -0.00053 0.00026 0.00001 -0.00028 -0.00028 0.00045 0.00001 -0.00046 -0.00034 0.00028 0.00006 0.00096 -0.00051 -0.00045 0.00028 -0.00048 0.00020 0.00024 -0.00011 -0.00013 0.00003 0.00006 -0.00009 0.00024 0.00028 -0.00052 -0.00017 0.00017 0.00000 0.00042 -0.00019 -0.00023 0.00026 0.00051 -0.00076 -0.00003 0.00013 -0.00010 -0.00008 0.00027 -0.00019 0.00029 -0.00018 -0.00011 0.00032 -0.00013 -0.00020 0.00029 0.00022 -0.00051 0.00000 0.00000 0.00000 -0.00017 -0.00015 -0.00018 -0.00016 0.00025 -0.00073 0.00026 -0.00071 0.00001 0.00000 -0.00007 -0.00009 0.00007 0.00006 -0.00053 0.00046 -0.00068 0.00031 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00059 -0.00056 0.00357 -0.00183 -0.00042 0.00024 0.00024 -0.00005 0.00022 0.00018 -0.00005 -0.00003 0.00018 0.00007 -0.00012 0.00050 0.00018 0.00019 -0.00018 0.00006 0.00030 0.00005 0.00001 0.00009 -0.00004 0.00009 -0.00002 -0.00003 0.00025 0.00012 0.00027 0.00011 -0.00044 -0.00008 0.00000 0.00008 -0.00083 0.00022 -0.00002 -0.00020 -0.00048 0.00027 0.00021 0.00124 -0.00089 -0.00036 0.00009 -0.00060 0.00051 0.00012 -0.00006 -0.00006 0.00002 -0.00003 0.00000 0.00014 0.00022 -0.00036 -0.00021 0.00004 0.00017 0.00030 -0.00012 -0.00019 0.00017 0.00043 -0.00060 -0.00014 0.00014 0.00000 -0.00012 0.00017 -0.00005 0.00021 -0.00010 -0.00011 0.00019 -0.00002 -0.00017 0.00019 0.00013 -0.00031 0.00000 0.00000 0.00000 -0.00020 -0.00018 -0.00020 -0.00018 0.00021 -0.00073 0.00020 -0.00073 0.00002 -0.00001 -0.00008 -0.00009 0.00007 0.00006 -0.00052 0.00042 -0.00068 0.00027 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 3.44309 3.44858 3.45581 3.41185 2.36980 2.65679 2.68663 1.92937 2.54037 2.69073 2.65986 1.93158 2.69482 2.78108 2.68212 2.66799 2.64787 2.07006 2.66284 2.06710 2.67846 2.68642 2.68546 2.06622 2.66268 2.07427 2.66693 2.06153 2.66060 2.06624 2.65864 2.06684 1.61475 2.21456 2.00421 2.06441 1.88998 2.21749 1.99806 2.06763 1.93805 2.08812 2.25702 1.91686 2.24706 2.11927 2.13704 2.08100 2.06515 2.06192 2.13751 2.08376 2.07353 2.11686 2.09279 2.07432 2.06945 2.13942 2.04398 2.15404 2.08516 2.08411 2.10496 2.09412 2.16444 2.17961 1.93913 2.10841 2.09838 2.07640 2.08894 2.08967 2.10458 2.07371 2.10374 2.10574 2.09198 2.09104 2.10017 2.07927 2.08573 2.11818 0.00005 -0.00006 3.14157 -0.00131 3.14045 3.14065 -0.00077 -0.00090 3.14002 3.14031 -0.00195 -3.14146 -0.00004 3.14152 -0.00008 0.00037 -3.14124 -0.00091 3.14136 3.14024 -0.00068 0.00005 -3.14158 -3.14153 0.00002 3.14142 -0.00001 -0.00019 3.14157 -0.00005 3.14147 3.14156 -0.00011 3.14156 -0.00004 0.00002 -3.14158 3.14158 0.00003 0.00007 -3.14149 -0.00003 3.14158 3.14157 -0.00001 -3.14154 0.00003 0.00001 3.14158 3.14158 -0.00002 0.00000 3.14158 -3.14156 0.00007 0.00002 -3.14154 -0.00001 3.14158 3.14159 -0.00001 -0.00002 3.14159 3.14154 -0.00004 3.14158 0.00001 0.00000 -3.14158 -3.14157 0.00000 0.00001 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000578 0.000088 0.005662 0.001421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.220879e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 5 6 7 7 7 8 8 8 9 11 11 12 12 13 14 14 15 17 17 18 18 19 19 20 20 13 21 6 9 16 10 16 24 10 14 16 26 9 10 11 12 13 22 15 23 15 17 18 25 19 27 20 28 21 29 21 30 1.8223 1.8252 1.8268 1.8064 1.2543 1.4058 1.4216 1.021 1.3442 1.4238 1.4076 1.0222 1.4259 1.4716 1.4194 1.4116 1.4011 1.0953 1.4092 1.0938 1.4172 1.4216 1.4211 1.0933 1.4091 1.0976 1.4113 1.0909 1.4078 1.0933 1.4067 1.0937 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001 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 A50 6 10 10 16 3 14 14 16 9 9 10 3 3 8 5 5 6 8 8 13 9 9 15 1 1 11 7 7 17 12 12 13 4 4 5 14 14 19 14 14 20 17 17 21 18 18 21 2 2 19 3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 16 24 24 10 16 26 26 10 11 11 8 12 12 6 8 8 13 22 22 15 23 23 11 15 15 17 18 18 13 25 25 5 7 7 19 27 27 20 28 28 21 29 29 21 30 30 19 20 20 92.5438 126.8894 114.833 118.2777 108.3352 127.0404 114.4815 118.4781 111.0692 119.625 129.3057 109.7565 128.7977 121.4458 122.4377 119.267 118.2953 118.1324 122.4734 119.3942 118.8035 121.2887 119.9078 118.8417 118.5582 122.6 117.1233 123.4153 119.4614 119.3933 120.612 119.9947 124.0037 124.8582 111.1381 120.8106 120.2207 118.9687 119.6942 119.7192 120.5866 118.8027 120.541 120.6563 119.8503 119.8087 120.341 119.1227 119.4965 121.3808 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 9 6 6 16 16 24 24 10 10 24 24 3 3 16 16 26 26 14 14 26 26 10 10 11 11 9 9 11 11 9 9 10 10 3 3 8 8 8 8 22 22 9 9 23 23 1 1 11 11 7 7 18 18 7 7 17 17 14 14 27 27 14 14 28 28 17 17 29 29 18 18 30 3 3 3 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 9 9 10 10 10 10 16 16 16 16 10 10 14 14 14 14 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 8 12 6 8 6 8 4 7 4 7 5 8 17 18 17 18 4 5 4 5 3 12 3 12 5 6 5 6 13 22 13 22 15 23 15 23 1 15 1 15 13 25 13 25 12 25 12 25 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 2 20 2 20 2 19 2 0.0029 -0.0034 179.999 -0.0633 179.9452 179.9578 -0.0337 -0.0636 179.9518 179.9146 -0.0699 -179.9933 -0.0017 180.0004 0.0005 0.0166 -179.9832 -0.0221 179.9624 179.9611 -0.0545 0.003 -179.9992 -179.9967 0.0012 179.991 -0.0009 -0.0094 179.9988 -0.0022 179.9943 179.9982 -0.0053 179.9981 -0.002 0.0008 -179.9994 179.9997 0.0014 0.0031 -179.9952 -0.0016 179.9995 179.9985 -0.0004 -179.9978 0.0012 0.0005 179.9995 180.0002 -0.0001 0.0 179.9997 -179.9993 0.0025 0.0009 -179.9973 -0.0008 179.9992 179.9995 -0.0006 -0.001 179.9998 179.9972 -0.0021 180.0 0.0007 0.0001 -179.9993 -179.9991 0.0002 0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 329.1402999999998 AuxInfo=1/0/N:19,20,15,17,18,12,11,21,13,14,8,9,10,16,2,1,7,5,6,4,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.1/rA:30ClClSO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;;;s3s8;s5s6s8;s8;s9;s1s11;s7;s12s13;s4s5s7;s14;s14;s17;s18;s2s19s20;s11;s12;s5;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.268240 0.000000 6.198205 11.291261 0.000000 7.938818 6.782020 4.509302 0.000000 5.639427 8.198858 3.897770 2.337177 0.000000 6.356636 9.572861 1.733041 2.797706 2.421944 0.000000 7.450534 5.928087 6.037259 2.327558 2.361932 4.359502 0.000000 3.975061 10.698443 2.585081 4.385248 2.505132 2.382029 4.851543 0.000000 4.471165 11.759693 1.746067 5.151664 3.696581 2.554284 6.052538 1.414025 0.000000 5.302033 9.386080 2.515027 2.907769 1.413973 1.320642 3.711078 1.486978 2.377879 0.000000 2.686395 11.117439 3.927872 5.308940 3.085237 3.728291 5.190202 1.400498 2.436804 2.616922 0.000000 3.991662 13.087903 2.837460 6.538174 4.937062 3.940509 7.296187 2.457485 1.396626 3.709310 2.852030 0.000000 1.723344 12.501604 4.476501 6.635757 4.464072 4.746699 6.576841 2.386830 2.748015 3.824357 1.392257 2.420535 0.000000 8.853907 4.497816 7.179787 2.917722 3.732984 5.454641 1.431841 6.237795 7.380409 5.008155 6.621899 8.663272 8.008665 0.000000 2.694839 13.427398 4.075123 7.178592 5.241832 4.855402 7.516949 2.802845 2.393039 4.270908 2.460034 1.392012 1.408736 8.936338 0.000000 7.046197 6.873403 4.674405 1.205415 1.436086 2.967081 1.423352 3.854904 4.892532 2.515167 4.520974 6.214889 5.899811 2.524742 6.637347 0.000000 9.347432 3.989150 8.434705 4.311922 4.764501 6.731793 2.421562 7.218372 8.461082 6.131731 7.379848 9.674465 8.730044 1.412725 9.789773 3.764868 0.000000 9.871663 3.992174 7.299918 2.791615 4.408223 5.580780 2.492312 6.848730 7.818121 5.464601 7.464769 9.172955 8.854722 1.406942 9.633527 2.996334 2.448109 0.000000 10.736874 2.695172 9.606358 5.274302 6.069188 7.880525 3.707259 8.552022 9.755995 7.398846 8.763873 11.001656 10.119439 2.426575 11.161999 4.945428 1.394219 2.816604 0.000000 11.194400 2.697288 8.629198 4.127435 5.793364 6.925098 3.752008 8.242487 9.204805 6.856753 8.834561 10.563960 10.226252 2.420571 11.024999 4.388907 2.812056 1.394210 2.441323 0.000000 11.568719 1.723734 9.675427 5.182057 6.482251 7.946476 4.204540 8.984693 10.069258 7.692169 9.394290 11.385612 10.779215 2.774083 11.705692 5.177002 2.407346 2.410175 1.397307 1.397616 0.000000 2.838295 10.492312 4.759902 5.210851 2.875522 4.210349 4.624046 2.178764 3.434965 2.935528 1.087964 3.939821 2.162231 6.039371 3.442676 4.240164 6.637066 7.033385 8.031092 8.359916 8.780241 0.000000 4.858138 13.917488 3.080282 7.248235 5.857431 4.516201 8.217306 3.446465 2.169520 4.545379 3.942183 1.090170 3.416462 9.549922 2.163348 7.057873 10.619741 9.960384 11.922802 11.340544 12.232749 5.029990 0.000000 4.992093 8.434733 4.562599 3.231837 1.019820 3.287899 2.513446 2.611444 3.982305 2.069737 2.686408 5.044598 4.066916 3.944280 5.071687 2.142697 4.718142 4.880996 6.092238 6.217820 6.712606 2.154438 6.056816 0.000000 2.828027 14.490909 4.990248 8.269969 6.318787 5.908183 8.570831 3.894291 3.393250 5.362207 3.436304 2.162879 2.169111 9.995468 1.091860 7.721969 10.811210 10.717349 12.191081 12.107605 12.767919 4.326108 2.506265 6.100093 0.000000 6.869780 6.398512 6.385492 3.220063 2.501262 4.809822 1.019896 4.798377 6.117962 3.914677 4.855121 7.249855 6.200975 2.085248 7.279745 2.127232 2.529123 3.369934 3.920164 4.505664 4.704614 4.116785 8.239673 2.221382 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1.409209 1.417225 8.870055 0.000000 7.059651 7.044500 4.772942 1.254267 1.421576 2.980119 1.407562 3.838227 4.918193 2.529092 4.478244 6.237690 5.871108 2.534322 6.639194 0.000000 9.100934 4.105451 8.527515 4.384574 4.730209 6.751402 2.427656 7.124507 8.420955 6.111445 7.197910 9.598201 8.531452 1.421566 9.645384 3.772431 0.000000 9.845098 4.118072 7.521303 2.894091 4.444493 5.700508 2.505017 6.892996 7.934620 5.555331 7.440780 9.279825 8.841861 1.421081 9.683913 3.054903 2.455097 0.000000 10.487733 2.795413 9.757502 5.382764 6.064541 7.950871 3.732952 8.494314 9.762515 7.419994 8.604807 10.969373 9.940484 2.461344 11.048014 4.986057 1.409051 2.842354 0.000000 11.138433 2.799778 8.890239 4.251998 5.840886 7.077996 3.776783 8.299282 9.344981 6.966593 8.807209 10.691045 10.206878 2.449121 11.080794 4.462668 2.819395 1.411288 2.454244 0.000000 11.413722 1.825208 9.899518 5.309379 6.512104 8.072749 4.237564 8.994019 10.156195 7.769142 9.306415 11.445968 10.684643 2.815476 11.685005 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3.846637 4.680208 7.135079 6.020796 2.068367 7.129409 2.097165 2.517847 3.375796 3.924743 4.517482 4.719696 3.925523 8.146441 2.118058 8.132234 0.000000 8.438644 4.960659 8.644538 4.904148 4.711334 6.946676 2.642437 6.938398 8.305786 6.116901 6.797867 9.379627 8.062978 2.190050 9.269684 4.048750 1.097610 3.452866 2.165248 3.916973 3.416432 5.906138 10.407414 4.361790 10.224575 2.281984 0.000000 9.802747 4.978927 6.780349 2.177196 4.179029 4.995100 2.756546 6.502193 7.399991 5.080742 7.239353 8.785585 8.628754 2.178696 9.333577 2.762800 3.443307 1.090929 3.933273 2.179150 3.431187 6.917117 9.544034 4.803007 10.424906 3.756651 4.354979 0.000000 10.928198 2.927537 10.697206 6.420307 6.904673 8.909512 4.605525 9.273642 10.588842 8.289542 9.252373 11.742033 10.542492 3.453664 11.719011 5.930098 2.178652 3.935687 1.093342 3.444447 2.178741 8.391105 12.737786 6.731317 12.693905 4.613361 2.496315 5.026610 0.000000 12.018064 2.929716 9.267237 4.687210 6.558436 7.498025 4.671545 8.959869 9.903937 7.565268 9.587751 11.282906 10.988108 3.440523 11.778078 5.143003 3.913044 2.173103 3.442753 1.093664 2.174715 9.135570 12.053323 7.029136 12.864396 5.493165 5.010604 2.510082 4.344572 0.000000 0.5180990 0.0750231 0.0655336 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= 227 227 228 228 228 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 12246 NPrTT= 61191 LenC2= 9329 LenP2D= 28973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.76D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 227 227 227 227 228 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2094.87020121852 -2094.73558926712 0.134611951399 -2095.11501438270 -0.379425115585 -2095.09399930337 0.021015079329 -2095.25080286332 -0.156803559946 -2095.27556596141 -0.024763098092 -2095.27959222615 -0.004026264734 -2095.28022373097 -0.000631504829 -2095.28027949790 -0.000055766928 -2095.28028546641 -0.000005968510 -2095.28041183428 -0.000126367865 -2095.28041156540 0.000000268875 -2095.28041198721 -0.000000421809 -2095.28041234439 -0.000000357177 -2095.28041243574 -0.000000091351 -2095.28041243884 -0.000000003100 -2095.28041243930 -0.000000000462 -2095.28041243940 -0.000000000099 -2095.28041243938 0.000000000022 -2095.28041244 19 2.089026557721e+03 -8.535582987467e+03 2.554661739241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428539. IVT= 212146 IEndB= 212146 NGot= 939524096 MDV= 431192570 LenX= 431192570 LenY= 431128625 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52192511e+00 1.75286946e+00 7.67910267e-04 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 17 17 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.013442528 0.045030645 -0.000016953 -0.047737944 -0.003481980 -0.000007846 0.016310347 -0.041516756 0.000013657 -0.012203463 -0.066761187 -0.000038517 -0.000651165 -0.011514125 0.000008771 -0.028572102 -0.007371876 0.000003413 0.001055400 -0.009726663 -0.000010802 -0.017775886 -0.005380216 0.000000741 0.002357609 0.010005956 -0.000000260 0.007013499 0.029252027 -0.000007570 -0.002793301 -0.000646651 -0.000004548 0.006932587 -0.006630907 -0.000003579 -0.007589893 -0.021533045 0.000012946 0.019142304 0.008188134 0.000007066 0.007702680 0.001593848 -0.000001146 0.015012648 0.075468433 0.000034961 0.002632981 -0.001726973 0.000000428 0.007470616 -0.015249302 -0.000004947 -0.002452458 0.007689772 0.000003996 -0.003122785 -0.002996562 -0.000002884 0.023306662 0.000323229 0.000002784 -0.001568830 0.005176461 -0.000001304 0.002511027 -0.001224037 0.000001407 -0.001611904 0.000256365 0.000000746 0.001100219 0.000830628 0.000000772 0.001597407 0.000507652 0.000003503 0.003454646 0.005224490 0.000002800 -0.002314289 0.005830822 0.000002488 -0.001729106 0.001437902 0.000000386 -0.000920037 -0.001056084 -0.000000510 0.075468433 0.015507447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2095.30029679912 -2095.30034021930 -0.000043420174 -2095.30030314229 0.000037077010 -2095.30034754147 -0.000044399182 -2095.30036384125 -0.000016299781 -2095.30036379906 0.000000042189 -2095.30036365258 0.000000146481 -2095.30036427833 -0.000000625747 -2095.30036431255 -0.000000034226 -2095.30036431364 -0.000000001092 -2095.30036431386 -0.000000000218 -2095.30036431391 -0.000000000044 -2095.30036431 12 2.087949639724e+03 -8.485374767730e+03 2.530079421920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428539. IVT= 212146 IEndB= 212146 NGot= 939524096 MDV= 431192570 LenX= 431192570 LenY= 431128625 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.724635 -100.702734 -88.142384 -18.755638 -14.072832 -14.065164 -14.038352 -10.058260 -10.009831 -9.994678 -9.974625 -9.970349 -9.968398 -9.962057 -9.957904 -9.951612 -9.950158 -9.930845 -9.929899 -9.924940 -9.917152 -9.203618 -9.181739 -7.742351 -7.029500 -7.015536 -7.015283 -7.007500 -6.993741 -6.993469 -5.765694 -5.760422 -5.752050 -0.990688 -0.916811 -0.891010 -0.859124 -0.834693 -0.810483 -0.787927 -0.763156 -0.734481 -0.719424 -0.699054 -0.690760 -0.667968 -0.621700 -0.606310 -0.587711 -0.572729 -0.550254 -0.544016 -0.529365 -0.509487 -0.492771 -0.464037 -0.452717 -0.440819 -0.430238 -0.428883 -0.424495 -0.423614 -0.407208 -0.398540 -0.396751 -0.378895 -0.372448 -0.366906 -0.363003 -0.352128 -0.346359 -0.331151 -0.329637 -0.323667 -0.307555 -0.291564 -0.287289 -0.269462 -0.268480 -0.264165 -0.263123 -0.245569 -0.243828 -0.225043 -0.216911 -0.202001 -0.100623 -0.070712 -0.063063 -0.058200 -0.056258 -0.037286 -0.024079 -0.016219 -0.002235 0.010733 0.017731 0.052440 0.075673 0.083437 0.088419 0.098452 0.111777 0.118132 0.124905 0.134509 0.142204 0.150978 0.164281 0.170146 0.174393 0.182268 0.197825 0.211359 0.217837 0.219065 0.228186 0.242163 0.246845 0.258585 0.267218 0.268235 0.272144 0.288307 0.291425 0.294564 0.299635 0.307702 0.312302 0.318093 0.322108 0.332794 0.339380 0.339411 0.347855 0.353864 0.359444 0.361253 0.363677 0.368348 0.369256 0.371676 0.379305 0.386833 0.390515 0.400720 0.405790 0.410263 0.413957 0.419140 0.431143 0.439210 0.445382 0.455286 0.472172 0.475606 0.479025 0.482205 0.497990 0.508956 0.524841 0.525449 0.540972 0.545281 0.579040 0.585776 0.589646 0.594261 0.603660 0.607952 0.617007 0.617835 0.621424 0.647884 0.673371 0.674079 0.677813 0.688499 0.688766 0.712753 0.739568 0.748909 0.766934 0.773737 0.774578 0.776871 0.796972 0.814628 0.823349 0.870454 0.885509 0.904245 0.917296 0.935289 0.939121 0.946107 0.960569 0.974427 0.994876 1.020203 1.030937 1.052251 1.069908 1.089627 1.109132 1.129675 1.145847 1.154948 1.174461 1.185442 1.240587 1.277558 1.305223 1.354402 1.383611 1.400284 1.436449 1.489191 1.699072 5.062230 5.104756 5.159609 5.854081 5.875115 5.886776 5.889427 5.906490 5.909879 7.400866 8.796418 8.808977 22.231773 22.289641 22.391847 22.473046 22.510441 22.525361 22.555580 22.582578 22.608266 22.646180 22.658088 22.676362 22.750574 22.756628 31.431910 31.477099 31.520236 41.533639 191.654594 217.699060 217.711316 137.016878 137.016902 121.096012 29.116836 22.044886 22.044992 22.047022 15.959578 15.955253 15.956369 15.957299 15.952836 15.956587 15.952519 15.954014 15.955150 15.955245 15.954764 15.955133 15.954742 15.954486 21.398149 21.398108 18.394158 20.479000 20.497738 20.497628 20.479105 20.497585 20.497538 17.455374 17.461041 17.474296 2.326830 2.028271 2.069561 1.928135 1.930513 1.925862 2.314198 2.286743 1.814142 2.080248 1.623344 2.019469 2.228993 1.954086 1.608666 1.435547 1.601570 1.779036 1.717537 1.621014 1.437815 1.428672 1.462368 1.564668 1.769905 1.337072 1.245533 1.813463 1.517651 1.437707 1.118626 1.300604 2.117405 2.259038 1.158071 1.496974 1.312459 1.925106 1.951942 1.431176 1.542021 1.662018 2.390081 1.866495 2.373922 1.501857 1.951488 2.041379 1.180626 1.682874 2.452381 1.876671 1.785763 1.665741 1.655547 2.353676 1.745019 1.442117 2.608466 1.876795 2.569721 1.596509 2.186273 2.463504 1.467781 1.890935 1.861373 1.809763 1.452110 1.961950 1.241074 1.537198 1.597286 1.310309 1.561005 1.526012 1.427552 1.802521 1.476731 1.206935 1.562232 1.299460 1.661571 1.221143 1.746800 1.249149 1.947357 1.346248 1.286246 2.377121 1.405449 1.314598 1.446733 1.618241 1.464697 1.455258 1.358476 1.932602 1.865908 1.457464 1.671914 2.141922 1.918732 1.485360 2.028278 2.036865 2.088192 1.558916 2.042880 1.797681 1.515116 2.055391 2.069037 1.509161 2.622451 2.395313 2.117245 2.473563 1.604670 2.285926 2.259833 1.582925 1.531288 2.516093 2.349053 2.561777 3.041474 2.717501 2.026701 2.380391 2.880310 2.541769 2.250599 2.674300 2.417071 2.414612 2.840539 2.722717 2.157845 2.836452 2.861421 3.155984 2.593084 2.587864 3.208034 2.459036 2.462455 2.641688 2.490985 2.670962 2.800340 2.650852 2.889373 3.054865 2.668072 2.807245 2.876224 2.654318 2.769174 2.794699 2.942494 3.014220 2.919042 2.808247 2.960627 2.853576 2.986153 3.129892 3.032736 2.789249 3.042759 3.350629 2.864493 2.948376 3.099179 2.818540 2.973851 3.155461 2.782855 3.484414 2.967810 3.056224 3.781781 3.328238 4.051809 4.991106 13.832884 13.880660 13.857345 16.518325 16.519394 16.516167 16.579136 16.515654 16.580051 29.765758 34.863902 34.862566 57.409768 57.407887 57.394128 57.409811 57.407989 57.405378 57.407640 57.404411 57.392852 57.398864 57.393678 57.396218 57.383832 57.382650 80.071416 80.070170 80.068606 105.846347 495.258873 561.928317 561.926669 2.087949639724D+03 PT1823.300S 2017-10-13T20:30:14.000+02:00 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 29 30 Cl Cl S O N N N C C C C C C C C C C C C C C H H H H H H H H H -0.005620 -0.016043 0.470787 -0.173881 -0.500659 -0.363621 -0.528799 0.375950 -0.437010 0.227609 -0.295233 -0.228500 -0.179528 0.509308 -0.215337 0.284988 -0.449919 -0.302542 -0.182061 -0.212392 -0.171433 0.233695 0.256783 0.301814 0.262926 0.289176 0.228836 0.311477 0.253362 0.255865 0.00000 -14.06516 -14.03835 -10.05826 -10.00983 -9.99468 -9.97462 -9.97035 -9.96840 -9.96206 -9.95790 -9.95161 -9.95016 -9.93085 -9.92990 -9.92494 -9.91715 -9.20362 -9.18174 -7.74235 -7.02950 -7.01554 -7.01528 -7.00750 -6.99374 -6.99347 -5.76569 -5.76042 -5.75205 -0.99069 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151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S 0.74384 1.22401 0.97470 1.01018 1.08911 0.93011 1.80236 1.78247 1.80262 0.22726 0.22886 0.22783 0.91933 0.66545 0.91611 0.94720 0.57706 0.97995 0.74383 1.22402 0.97456 1.01042 1.08747 0.92827 1.78171 1.80330 1.80255 0.22894 0.22726 0.22792 0.65567 0.93028 0.91435 0.56534 0.97106 0.98391 0.74115 1.22717 0.97991 1.00548 1.11423 0.85410 1.78720 1.79577 1.80955 0.21247 0.21082 0.20901 0.55775 0.67146 0.84287 0.27104 0.44386 0.87680 1.13253 0.85914 0.97843 0.85443 1.29177 1.03886 1.04861 0.40462 0.21540 0.38461 1.15909 0.83119 0.81864 0.74185 0.95481 0.97606 1.20117 0.15082 0.15884 0.49503 1.16026 0.82974 0.91617 0.94122 0.87552 0.98160 0.90257 0.21913 0.17346 0.33121 1.15909 0.83118 0.81744 0.75232 0.96444 0.96896 1.19572 0.17530 0.14688 0.49820 1.17430 0.81384 0.74963 0.44311 0.88891 0.91393 0.82323 -0.10095 -0.32157 0.22227 1.17438 0.81384 0.73630 0.73504 0.94181 0.85049 0.80294 0.05067 0.02250 0.27859 1.17435 0.81404 0.77350 0.23547 0.86457 0.86984 0.83136 0.02041 -0.00743 0.19269 1.17433 0.81401 0.74755 0.53403 0.91841 0.92008 0.79078 0.08596 0.06076 0.23789 1.17437 0.81411 0.75266 0.53796 0.92533 0.92411 0.76780 0.06514 0.05449 0.22162 1.17448 0.81397 0.74737 0.65581 0.94128 0.76143 0.83390 -0.01312 -0.03660 0.24930 1.17439 0.81413 0.76645 0.29424 0.80263 0.95602 0.81210 -0.10752 -0.21793 0.19880 1.17440 0.81410 0.75624 0.52066 0.93981 0.90425 0.76575 0.13052 -0.01141 0.22612 1.17445 0.81437 0.79071 0.12433 0.83862 0.86426 0.79492 0.13019 0.04196 0.14708 1.17433 0.81412 0.74696 0.54942 0.91665 0.91215 0.80000 0.13554 0.12554 0.26705 1.17435 0.81410 0.75300 0.55116 0.91895 0.94060 0.76597 0.02115 0.14502 0.23254 1.17438 0.81411 0.75442 0.51206 0.91517 0.92998 0.77126 0.01238 0.07376 0.22741 1.17439 0.81406 0.75363 0.53684 0.92063 0.93095 0.76285 0.00916 0.06609 0.23160 1.17449 0.81402 0.74866 0.64552 0.74649 0.95196 0.83957 -0.04415 -0.01026 0.25406 0.51307 0.25814 0.51216 0.23216 0.49918 0.20022 0.50996 0.22529 0.50000 0.20903 0.51501 0.26379 0.50384 0.18376 0.51161 0.23290 0.51100 0.23261 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 29 30 Cl Cl S O N N N C C C C C C C C C C C C C C H H H H H H H H H -0.048450 -0.060870 0.389350 -0.208403 -0.487483 -0.330878 -0.509535 0.393299 -0.406557 0.231195 -0.283798 -0.237595 -0.127823 0.506686 -0.220430 0.279109 -0.441768 -0.316829 -0.184932 -0.200197 -0.120337 0.228788 0.255679 0.300596 0.264744 0.290963 0.221195 0.312398 0.255496 0.256387 0.00000 1.62799843e+00 1.77709647e+00 1.38515466e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1380 4.5169 0.0035 6.1258 -143.7498 -143.7552 -147.8080 -9.4390 -0.0043 0.0216 1.3545 1.3491 -2.7036 -9.4390 -0.0043 0.0216 306.1583 -1.1969 0.0619 -51.2850 -66.5639 0.0675 -2.6620 -9.5627 0.0448 -0.0568 -16953.2534 -2464.0302 -159.8961 -253.6138 -0.1757 -164.0106 0.8161 -0.0409 0.7106 -3084.3826 -2957.4350 -455.4588 0.5760 -0.0142 -8.9899 0 -2095.3003643 9.687E-9 1.794E-4 1.0070332,1.0030457,-2.0100789,-7.0176884,-0.0031833,0.0160353 C01 [X(C14H9Cl2N3O1S1)] 1.6279984 1.7770965 0.0013852 @ -0.000015999 -0.000099422 0.000000208 0.000098057 0.000005957 0.000000139 0.000740588 -0.000008023 -0.000000189 0.000122556 0.000189093 0.000010368 0.000111163 0.000119706 0.000007607 -0.000570763 0.000117135 0.000002161 0.000019402 0.000019698 0.000005341 -0.000040922 0.000403679 -0.000001671 -0.000456470 -0.000533575 0.000000342 0.000026376 -0.000041161 0.000000853 0.000035773 -0.000330677 0.000000964 0.000291244 0.000189410 -0.000000615 0.000036595 0.000506910 -0.000000170 0.000043827 0.000013912 0.000001260 -0.000060766 -0.000372211 0.000000300 -0.000213573 -0.000289185 -0.000029201 -0.000069182 0.000038520 0.000000220 -0.000000614 -0.000104622 -0.000000562 0.000294939 0.000004966 -0.000000338 0.000240845 0.000039573 -0.000000086 -0.000532345 -0.000020327 -0.000000324 -0.000079827 0.000079256 -0.000000621 0.000032156 -0.000016383 -0.000000009 -0.000020942 -0.000013412 -0.000000186 0.000050753 0.000015244 0.000000182 0.000032979 -0.000018202 0.000003509 0.000017661 0.000064863 0.000000365 -0.000063868 0.000019034 0.000000196 -0.000029574 0.000068518 0.000000209 -0.000040070 -0.000048274 -0.000000252 329.1402999999998 AuxInfo=1/0/N:19,20,15,17,18,12,11,21,13,14,8,9,10,16,2,1,7,5,6,4,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.1/rA:30ClClSO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;;;s3s8;s5s6s8;s8;s9;s1s11;s7;s12s13;s4s5s7;s14;s14;s17;s18;s2s19s20;s11;s12;s5;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000184585 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H9Cl2N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.1402999999998 0 1 AuxInfo=1/0/N:19,20,15,17,18,12,11,21,13,14,8,9,10,16,2,1,7,5,6,4,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.1/rA:30ClClSO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;;;s3s8;s5s6s8;s8;s9;s1s11;s7;s12s13;s4s5s7;s14;s14;s17;s18;s2s19s20;s11;s12;s5;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11020.inp" -scrdir="/scratch/" chk=000184585-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 000184585 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 35 35 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000745 0.000180 0.007911 0.003323 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.713400e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1772.0452820580 252 576 252 86 86 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 30 30 30 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 0 0 329.1402999999998 AuxInfo=1/0/N:19,20,15,17,18,12,11,21,13,14,8,9,10,16,2,1,7,5,6,4,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.1/rA:30ClClSO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;;;s3s8;s5s6s8;s8;s9;s1s11;s7;s12s13;s4s5s7;s14;s14;s17;s18;s2s19s20;s11;s12;s5;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.187145 0.000000 6.395210 11.638140 0.000000 8.038198 7.010932 4.638244 0.000000 5.692133 8.332723 3.959048 2.363976 0.000000 6.515391 9.815203 1.826846 2.830759 2.410442 0.000000 7.363678 6.062541 6.106963 2.360616 2.333510 4.351413 0.000000 4.100005 10.815388 2.652914 4.426896 2.482894 2.418257 4.788889 0.000000 4.607107 11.962211 1.806442 5.235762 3.697975 2.625554 6.030710 1.425940 0.000000 5.395976 9.573330 2.586347 2.968078 1.405783 1.344194 3.691821 1.471644 2.389107 0.000000 2.783390 11.126699 4.013198 5.336455 3.060703 3.775526 5.083456 1.419383 2.459455 2.612806 0.000000 4.108584 13.262601 2.907093 6.631010 4.938268 4.029947 7.259412 2.475072 1.411571 3.726556 2.864130 0.000000 1.822322 12.501160 4.574821 6.683886 4.450534 4.821582 6.473349 2.419318 2.784890 3.835476 1.401096 2.440250 0.000000 8.721150 4.640684 7.299610 2.984019 3.712134 5.489931 1.423781 6.188589 7.388194 5.015218 6.504299 8.650385 7.890880 0.000000 2.792607 13.510017 4.167484 7.257563 5.240203 4.948694 7.447477 2.834499 2.428007 4.291384 2.472091 1.409209 1.417224 8.870055 0.000000 7.059651 7.044501 4.772943 1.254267 1.421577 2.980120 1.407562 3.838227 4.918194 2.529092 4.478245 6.237690 5.871108 2.534322 6.639193 0.000000 9.100934 4.105451 8.527516 4.384574 4.730210 6.751402 2.427656 7.124507 8.420955 6.111445 7.197911 9.598201 8.531453 1.421566 9.645383 3.772431 0.000000 9.845099 4.118072 7.521303 2.894091 4.444494 5.700509 2.505018 6.892996 7.934621 5.555331 7.440780 9.279825 8.841862 1.421082 9.683913 3.054904 2.455098 0.000000 10.487733 2.795414 9.757502 5.382764 6.064542 7.950872 3.732952 8.494314 9.762515 7.419993 8.604807 10.969372 9.940484 2.461344 11.048013 4.986057 1.409050 2.842355 0.000000 11.138433 2.799778 8.890239 4.251998 5.840887 7.077997 3.776784 8.299282 9.344982 6.966593 8.807210 10.691045 10.206879 2.449121 11.080794 4.462668 2.819395 1.411288 2.454244 0.000000 11.413723 1.825208 9.899518 5.309378 6.512105 8.072750 4.237564 8.994019 10.156196 7.769142 9.306415 11.445968 10.684643 2.815476 11.685005 5.243743 2.424610 2.438650 1.407793 1.406749 0.000000 2.889975 10.436827 4.859620 5.228674 2.864702 4.259356 4.499949 2.209940 3.469581 2.947524 1.095327 3.958842 2.160852 5.885339 3.452135 4.187575 6.413106 6.963748 7.820590 8.275969 8.635169 0.000000 4.965031 14.151110 3.147286 7.368995 5.873507 4.624731 8.206697 3.470690 2.189241 4.577780 3.957938 1.093831 3.433468 9.573959 2.172435 7.106754 10.579508 10.113974 11.934106 11.522841 12.345417 5.052526 0.000000 5.008460 8.490156 4.619241 3.248769 1.021005 3.283137 2.448070 2.578893 3.968391 2.055302 2.638286 5.021714 4.025314 3.866627 5.041621 2.106787 4.615820 4.861357 6.012005 6.199101 6.668765 2.118563 6.045812 0.000000 2.909362 14.556243 5.078249 8.350796 6.318153 6.004622 8.496444 3.927597 3.427089 5.384212 3.452031 2.179552 2.180184 9.920202 1.093347 7.723105 10.649934 10.762595 12.056771 12.155772 12.732407 4.336130 2.511365 6.070599 0.000000 6.699274 6.512842 6.399949 3.246169 2.445245 4.763277 1.022159 4.675955 6.028403 3.846637 4.680209 7.135079 6.020797 2.068366 7.129409 2.097164 2.517847 3.375796 3.924742 4.517482 4.719696 3.925523 8.146441 2.118058 8.132235 0.000000 8.438644 4.960659 8.644537 4.904147 4.711334 6.946676 2.642437 6.938397 8.305786 6.116901 6.797867 9.379626 8.062978 2.190050 9.269683 4.048750 1.097610 3.452866 2.165247 3.916973 3.416432 5.906138 10.407414 4.361789 10.224575 2.281983 0.000000 9.802748 4.978928 6.780349 2.177196 4.179030 4.995101 2.756546 6.502193 7.399992 5.080742 7.239354 8.785585 8.628755 2.178697 9.333577 2.762801 3.443308 1.090929 3.933273 2.179150 3.431187 6.917118 9.544035 4.803008 10.424907 3.756650 4.354979 0.000000 10.928198 2.927537 10.697206 6.420307 6.904673 8.909512 4.605525 9.273642 10.588842 8.289541 9.252373 11.742033 10.542492 3.453664 11.719011 5.930098 2.178651 3.935687 1.093342 3.444446 2.178740 8.391105 12.737786 6.731316 12.693905 4.613361 2.496315 5.026610 0.000000 12.018064 2.929716 9.267236 4.687209 6.558436 7.498025 4.671545 8.959868 9.903937 7.565267 9.587751 11.282906 10.988108 3.440522 11.778077 5.143002 3.913044 2.173102 3.442754 1.093663 2.174715 9.135570 12.053322 7.029135 12.864395 5.493164 5.010604 2.510081 4.344572 0.000000 C14H9Cl2N3OS 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 0 0 329.1402999999998 AuxInfo=1/0/N:19,20,15,17,18,12,11,21,13,14,8,9,10,16,2,1,7,5,6,4,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.1/rA:30ClClSO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;;;s3s8;s5s6s8;s8;s9;s1s11;s7;s12s13;s4s5s7;s14;s14;s17;s18;s2s19s20;s11;s12;s5;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5180989 0.0750231 0.0655336 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= 12246 NPrTT= 61191 LenC2= 9329 LenP2D= 28973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.76D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 227 227 227 227 227 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2094.90623169142 -2094.48301945445 0.423212236967 -2095.04081874593 -0.557799291478 -2095.17308551794 -0.132266772014 -2095.27280158410 -0.099716066160 -2095.29714277970 -0.024341195599 -2095.29948950085 -0.002346721144 -2095.30028788284 -0.000798381997 -2095.30036489482 -0.000077011981 -2095.30038382373 -0.000018928901 -2095.30038308881 0.000000734919 -2095.30038180669 0.000001282122 -2095.30038343882 -0.000001632133 -2095.30038364264 -0.000000203820 -2095.30038381574 -0.000000173102 -2095.30038382450 -0.000000008758 -2095.30038382579 -0.000000001292 -2095.30038382589 -0.000000000098 -2095.30038382587 0.000000000013 -2095.30038383 19 2.087949600292e+03 -8.485374648697e+03 2.530079382521e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428947. IVT= 212554 IEndB= 212554 NGot= 939524096 MDV= 431192162 LenX= 431192162 LenY= 431128217 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= 31878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516225727. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.54D-14 1.08D-09 XBig12= 7.44D+02 1.42D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.54D-14 1.08D-09 XBig12= 2.43D+02 3.53D+00. 90 vectors produced by pass 2 Test12= 1.54D-14 1.08D-09 XBig12= 2.09D+00 1.97D-01. 90 vectors produced by pass 3 Test12= 1.54D-14 1.08D-09 XBig12= 3.37D-03 1.03D-02. 86 vectors produced by pass 4 Test12= 1.54D-14 1.08D-09 XBig12= 1.45D-06 9.76D-05. 29 vectors produced by pass 5 Test12= 1.54D-14 1.08D-09 XBig12= 1.43D-10 1.44D-06. 2 vectors produced by pass 6 Test12= 1.54D-14 1.08D-09 XBig12= 1.38D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 477 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.646 -0.866 241.319 0.016 0.061 76.957 603.428 3.259 570.354 0.044 0.194 113.106 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2188.200S 2017-10-13T20:39:36.000+02:00 -100.72463 -100.70273 -88.14238 -18.75564 -14.07283 -14.06517 -14.03835 -10.05826 -10.00983 -9.99468 -9.97463 -9.97035 -9.96840 -9.96206 -9.95791 -9.95161 -9.95016 -9.93085 -9.92990 -9.92494 -9.91715 -9.20362 -9.18174 -7.74235 -7.02950 -7.01553 -7.01528 -7.00750 -6.99374 -6.99347 -5.76569 -5.76042 -5.75205 -0.99069 -0.91681 -0.89101 -0.85912 -0.83469 -0.81048 -0.78793 -0.76316 -0.73448 -0.71942 -0.69905 -0.69076 -0.66797 -0.62170 -0.60631 -0.58771 -0.57273 -0.55025 -0.54402 -0.52937 -0.50949 -0.49277 -0.46404 -0.45272 -0.44082 -0.43024 -0.42888 -0.42449 -0.42361 -0.40721 -0.39854 -0.39675 -0.37890 -0.37245 -0.36691 -0.36300 -0.35213 -0.34636 -0.33115 -0.32964 -0.32367 -0.30755 -0.29157 -0.28729 -0.26946 -0.26848 -0.26417 -0.26312 -0.24557 -0.24383 -0.22504 -0.21691 -0.20200 -0.10062 -0.07071 -0.06306 -0.05820 -0.05626 -0.03729 -0.02408 -0.01622 -0.00224 0.01073 0.01773 0.05244 0.07567 0.08344 0.08842 0.09845 0.11178 0.11813 0.12490 0.13451 0.14220 0.15098 0.16427 0.17014 0.17439 0.18227 0.19782 0.21136 0.21783 0.21906 0.22818 0.24216 0.24683 0.25858 0.26722 0.26823 0.27214 0.28829 0.29142 0.29456 0.29964 0.30770 0.31230 0.31809 0.32210 0.33279 0.33938 0.33941 0.34786 0.35386 0.35944 0.36125 0.36367 0.36835 0.36925 0.37167 0.37929 0.38683 0.39052 0.40072 0.40579 0.41026 0.41396 0.41913 0.43114 0.43921 0.44539 0.45529 0.47217 0.47561 0.47903 0.48221 0.49799 0.50895 0.52484 0.52545 0.54098 0.54528 0.57904 0.58578 0.58965 0.59426 0.60366 0.60795 0.61701 0.61783 0.62143 0.64789 0.67338 0.67408 0.67782 0.68850 0.68877 0.71276 0.73957 0.74891 0.76694 0.77374 0.77458 0.77687 0.79697 0.81463 0.82334 0.87045 0.88551 0.90424 0.91729 0.93529 0.93912 0.94611 0.96056 0.97442 0.99488 1.02020 1.03094 1.05225 1.06991 1.08963 1.10913 1.12967 1.14585 1.15495 1.17446 1.18544 1.24059 1.27756 1.30523 1.35441 1.38361 1.40029 1.43645 1.48919 1.69907 5.06223 5.10476 5.15962 5.85409 5.87512 5.88678 5.88942 5.90649 5.90988 7.40087 8.79642 8.80898 22.23177 22.28964 22.39185 22.47304 22.51044 22.52536 22.55558 22.58258 22.60827 22.64618 22.65809 22.67636 22.75057 22.75663 31.43191 31.47710 31.52024 41.53364 191.65460 217.69906 217.71132 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 29 30 Cl Cl S O N N N C C C C C C C C C C C C C C H H H H H H H H H -0.048437 -0.060869 0.389356 -0.208376 -0.487494 -0.330878 -0.509531 0.393265 -0.406584 0.231223 -0.283770 -0.237582 -0.127837 0.506630 -0.220435 0.279063 -0.441783 -0.316748 -0.184911 -0.200217 -0.120335 0.228788 0.255681 0.300598 0.264748 0.290962 0.221197 0.312394 0.255491 0.256393 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 17 18 19 20 21 Cl Cl S O N N N C C C C C C C C C C C C C C -0.048437 -0.060869 0.389356 -0.208376 -0.186896 -0.330878 -0.218569 0.393265 -0.406584 0.231223 -0.054983 0.018099 -0.127837 0.506630 0.044313 0.279063 -0.220586 -0.004354 0.070579 0.056176 -0.120335 0.00000 1.65447200e+00 1.75253556e+00 2.43546689e-03 3.75646160e+02 -8.65843776e-01 2.41319414e+02 1.55422531e-02 6.07285838e-02 7.69570548e+01 -20.7642 -1.8046 -0.0022 -0.0020 0.0016 3.2072 5.9438 23.3618 38.2909 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 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|A|A|A|A|A|A -20.6078 23.3549 38.2879 54.6605 59.9553 91.7928 102.3463 133.0438 160.4158 174.6521 201.2867 242.2999 262.8296 294.1105 299.6962 311.4584 311.7043 359.9177 398.3954 409.6230 412.5381 420.4376 429.5564 502.5754 515.6385 521.8179 540.3769 562.8160 590.2759 618.9562 635.5568 643.0184 694.6951 698.7664 703.5665 711.0319 735.1061 776.3748 808.3811 812.0775 819.1321 844.1836 848.6728 906.6033 932.0357 955.4930 972.1979 978.7475 992.5058 1033.1264 1073.0975 1075.0530 1114.2182 1120.6882 1147.9004 1168.4005 1186.9030 1253.0655 1262.4039 1287.5496 1298.3869 1363.8181 1389.3682 1401.1909 1404.3286 1420.3287 1475.2644 1488.2410 1502.4719 1517.2090 1568.7301 1590.4507 1597.8704 1607.8591 1670.3982 3117.1152 3140.3444 3157.9329 3168.4952 3174.8794 3180.6408 3197.8734 3524.2797 3547.5391 4.8254 9.6510 13.0932 5.9354 5.8713 8.8660 11.7434 5.0369 3.9002 12.3961 11.4484 5.3203 8.5945 10.4329 5.5289 4.5234 22.1715 5.4508 11.6816 2.9254 2.0780 2.6675 6.6087 3.3576 3.3196 11.2998 10.0613 8.2587 1.2243 7.5840 8.8968 5.2805 7.1664 5.3923 5.2997 8.0235 4.8434 8.2951 1.4078 1.3417 6.4904 1.4110 1.6033 6.9639 1.3606 1.3397 8.4342 1.3181 4.2628 6.9988 1.9946 2.6507 2.2135 2.0335 1.3610 2.3278 1.1143 1.5815 2.2646 2.0006 1.5956 4.9108 7.0476 4.3246 3.6037 3.1240 3.1850 3.5622 2.1059 2.1453 6.1237 7.1841 5.2714 6.2489 4.6061 1.0902 1.0920 1.0893 1.0911 1.0949 1.0971 1.0954 1.0765 1.0759 0.0012 0.0031 0.0113 0.0104 0.0124 0.0440 0.0725 0.0525 0.0591 0.2228 0.2733 0.1840 0.3498 0.5317 0.2926 0.2585 1.2692 0.4160 1.0924 0.2892 0.2084 0.2778 0.7185 0.4997 0.5200 1.8128 1.7310 1.5413 0.2513 1.7119 2.1174 1.2864 2.0377 1.5513 1.5456 2.3900 1.5421 2.9459 0.5420 0.5213 2.5658 0.5924 0.6804 3.3724 0.6964 0.7206 4.6968 0.7439 2.4741 4.4013 1.3533 1.8050 1.6191 1.5048 1.0566 1.8723 0.9249 1.4631 2.1263 1.9540 1.5848 5.3816 8.0154 5.0026 4.1873 3.7131 4.0841 4.6486 2.8009 2.9096 8.8790 10.7068 7.9297 9.5180 7.5722 6.2410 6.3449 6.4002 6.4537 6.5024 6.5395 6.6002 7.8777 7.9778 3.1615 0.0868 0.0274 4.0952 3.2903 2.0514 1.5428 0.5169 0.4241 1.4645 0.6305 3.5661 1.1228 5.4001 0.8631 0.6767 1.4553 3.3712 48.2844 0.0237 3.2047 2.2311 1.9280 7.1172 55.0513 6.6536 12.0502 13.1990 144.6781 11.6051 18.4249 0.0136 2.2983 14.5268 4.9648 21.9319 9.3114 21.8756 40.4649 37.3252 9.2870 61.0072 27.6521 11.1875 1.0414 0.0138 16.9207 3.1130 32.8593 29.0124 24.2247 64.9069 34.5444 10.4568 50.5931 419.1979 0.3143 4.0741 114.5082 11.1191 18.0995 194.5122 50.2031 6.0225 22.7804 197.9726 772.5146 185.8968 702.5352 26.3264 17.7393 12.3727 26.9471 19.6890 124.8726 17.9025 6.7770 1.3351 2.3028 2.4945 2.8583 9.8438 5.1772 13.9615 17 17 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 -0.21 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 0.16 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.26 0.00 0.00 -0.15 0.00 0.00 0.22 0.00 0.00 -0.20 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.40 0.00 0.00 0.44 0.00 0.00 -0.28 0.00 0.00 0.36 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 0.00 0.26 0.00 0.00 0.14 0.00 0.00 -0.29 0.00 0.00 -0.24 0.00 0.00 -0.06 0.00 0.00 -0.24 0.00 0.00 -0.03 0.00 0.00 0.13 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 0.25 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 0.00 0.21 0.00 0.00 -0.26 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 -0.19 0.00 0.00 0.37 0.00 0.00 -0.27 0.00 0.00 0.30 0.00 0.00 -0.21 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