Gaussian 09 GINC-KIMIK2029 CBGUSER 000220630 EM64L-G09RevD.01 5-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 263.61829999999986 0 1 AuxInfo=1/0/N:14,15,10,16,8,9,11,12,19,7,13,17,18,1,6,5,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1,18.2,19.1/rA:30ClO1N2NNN1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s11s12;s10;s14;s15;s2s3s16;s3s4s5;s4s6;s8;s9;s10;s11;s12;s14;s15;s16;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7895.inp" -scrdir="/scratch/" chk=000220630.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 000220630 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 1 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 13 17 17 18 18 19 28 18 29 30 19 8 9 10 11 20 12 21 14 22 13 23 13 24 15 25 16 26 17 27 1.7256 1.2279 1.4222 1.3229 1.4383 1.3835 1.0286 1.3988 1.033 1.0086 1.158 1.4059 1.4077 1.4705 1.3968 1.0905 1.3955 1.0901 1.3433 1.095 1.3963 1.0901 1.3976 1.09 1.4619 1.0944 1.3434 1.0994 1.4755 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 18 19 18 18 29 8 8 9 7 7 11 7 7 12 7 7 14 8 8 13 9 9 13 1 1 11 10 10 15 14 14 16 15 15 17 2 2 3 3 3 4 3 4 4 4 5 5 5 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 18 19 28 28 29 30 30 9 10 10 11 20 20 12 21 21 14 22 22 13 23 23 13 24 24 11 12 12 15 25 25 16 26 26 17 27 27 3 16 16 4 5 5 123.8658 118.9368 117.7286 114.7917 116.0619 121.2973 114.7851 119.6281 121.1538 119.2157 120.425 119.9756 119.5972 120.4286 119.9776 119.592 123.6618 114.8729 121.463 118.7518 120.6318 120.6164 118.7391 120.7058 120.5551 119.0226 118.9524 122.025 122.2625 121.4398 116.2958 122.7023 116.9193 120.3783 120.758 123.4134 115.8286 121.8881 125.2065 112.9054 118.4911 127.6284 113.8507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 4 4 19 19 6 6 1 1 -1 -2 182.498 estimate D2E/DX2|estimate D2E/DX2 183.3932 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 18 18 17 17 19 19 28 28 29 29 30 30 9 9 10 10 8 8 10 10 8 8 9 9 7 7 20 20 7 7 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 14 14 26 26 15 15 27 27 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 18 18 18 18 18 18 18 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 2 16 4 5 3 5 3 5 3 4 3 4 11 20 11 20 12 21 12 21 14 22 14 22 13 23 13 23 13 24 13 24 15 25 15 25 1 12 1 12 1 11 1 11 16 26 16 26 17 27 17 27 2 3 2 3 1.4346 -178.4674 171.4595 -10.6558 -0.9042 -179.0726 145.3919 -32.7764 11.8651 -170.1676 159.3731 -22.6596 0.2506 -179.2123 179.6694 0.2064 -0.5686 179.9214 -179.9986 0.4913 39.6338 -140.9134 -140.9451 38.5077 0.1515 -179.8611 179.6165 -0.3962 0.4722 -179.5863 179.9841 -0.0744 179.9724 0.4911 0.5543 -178.9269 179.8612 -0.2497 -0.1261 179.763 179.8276 -0.0615 -0.1139 179.9969 -179.8577 0.1875 -0.3514 179.6938 -179.928 0.0466 0.0253 179.9999 -0.1133 179.7848 179.9103 -0.1916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 180 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= 9870 NPrTT= 50517 LenC2= 7487 LenP2D= 23887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.78D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00422 0.01091 0.01270 0.01369 0.01432 0.01621 0.01747 0.01923 0.02018 0.02037 0.02040 0.02054 0.02069 0.02095 0.02111 0.02122 0.02132 0.02133 0.02137 0.02240 0.02751 0.02832 0.03347 0.04967 0.06261 0.10273 0.11164 0.14627 0.15708 0.15999 0.16000 0.16001 0.16002 0.16012 0.16021 0.16049 0.16077 0.16189 0.21061 0.21595 0.21980 0.22018 0.22063 0.22166 0.22729 0.24085 0.24093 0.24657 0.25010 0.25194 0.25327 0.26598 0.29615 0.33748 0.34253 0.34313 0.34366 0.34783 0.34799 0.34802 0.34807 0.35247 0.36406 0.36843 0.39890 0.40400 0.41334 0.41686 0.42535 0.43323 0.45187 0.45678 0.45961 0.46199 0.46252 0.47445 0.49049 0.54536 0.56566 0.59636 0.84837 1.18134 1.25073 RFO step: Lambda=-9.97237883D-08. 1 2 0.00081852 0.00000037 0.00000066 0.00000063 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 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 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 3.44132 2.45384 2.66048 2.51714 2.67321 2.56601 1.93255 2.58592 1.97319 1.92551 2.26139 2.69835 2.69527 2.76968 2.65900 2.06884 2.66298 2.07202 2.60449 2.07960 2.66735 2.06696 2.66159 2.06649 2.73206 2.07664 2.60055 2.07921 2.77895 2.07012 2.08599 2.14014 2.08465 2.05839 1.96521 2.16577 2.15221 2.05687 2.15250 2.07381 2.11583 2.09773 2.06963 2.12318 2.08197 2.07803 2.22210 2.01615 2.04494 2.07702 2.10782 2.09834 2.06990 2.11041 2.10288 2.07826 2.08136 2.12357 2.14120 2.10075 2.04124 2.17177 2.06481 2.04661 2.12767 2.13149 2.02402 2.17005 2.13692 1.97622 2.04334 2.20559 2.03426 3.19691 3.14130 -0.00267 3.13815 3.14152 -0.00167 0.00007 -3.14008 -3.14024 0.00278 0.00245 -3.14073 -3.13893 0.00108 0.00021 -3.14127 -3.14107 0.00063 -0.00021 3.14157 3.14109 -0.00031 0.00072 -3.14078 -3.14057 0.00112 -0.00001 -3.14141 3.14147 0.00008 0.00001 -3.14152 3.14141 -0.00012 3.14026 -0.00037 -0.00143 3.14112 -3.14151 -0.00020 -0.00012 3.14119 3.14151 0.00020 -0.00014 -3.14145 3.14047 -0.00150 -0.00206 3.13916 3.13911 -0.00194 -0.00211 3.14003 -0.00444 3.13791 3.13664 -0.00420 -0.00002 0.00003 -0.00012 -0.00005 -0.00006 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00007 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00002 -0.00007 0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00003 -0.00003 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 0.00001 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 -0.00013 -0.00002 -0.00007 -0.00002 -0.00005 0.00002 -0.00001 0.00002 0.00007 0.00000 -0.00003 -0.00004 0.00002 -0.00005 0.00000 0.00002 0.00000 0.00000 -0.00005 0.00002 0.00003 0.00000 0.00001 0.00000 0.00005 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00006 -0.00005 0.00007 -0.00003 -0.00001 0.00004 -0.00005 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00004 -0.00003 0.00006 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00006 0.00007 0.00014 0.00012 -0.00005 0.00003 -0.00064 0.00026 0.00031 -0.00050 0.00036 -0.00045 0.00002 0.00092 -0.00054 0.00036 -0.00008 -0.00026 -0.00002 -0.00020 0.00011 0.00006 0.00006 0.00000 -0.00108 -0.00105 -0.00102 -0.00099 0.00000 -0.00005 0.00018 0.00013 -0.00006 -0.00005 0.00000 0.00000 -0.00017 -0.00019 -0.00020 -0.00022 0.00001 0.00006 0.00006 0.00010 0.00002 -0.00003 0.00001 -0.00003 -0.00001 -0.00005 0.00001 -0.00002 -0.00007 -0.00004 -0.00004 0.00000 0.00002 -0.00005 -0.00001 -0.00009 0.00003 0.00006 -0.00023 -0.00003 -0.00012 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 -0.00006 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 0.00000 -0.00003 -0.00001 0.00002 -0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00024 0.00001 0.00000 -0.00001 -0.00020 0.00010 0.00010 -0.00004 0.00010 -0.00006 0.00004 -0.00002 -0.00002 0.00002 -0.00006 0.00003 0.00015 -0.00002 -0.00013 -0.00005 0.00008 -0.00003 -0.00003 0.00000 0.00004 -0.00008 0.00002 0.00006 0.00000 0.00014 -0.00014 -0.00008 0.00000 0.00007 0.00001 -0.00003 0.00002 0.00002 -0.00015 0.00013 0.00009 -0.00017 0.00009 -0.00023 0.00010 -0.00004 -0.00006 -0.00027 -0.00003 -0.00013 -0.00035 -0.00035 -0.00058 -0.00025 -0.00001 -0.00053 -0.00028 0.00011 0.00033 0.00004 0.00026 -0.00013 -0.00010 -0.00007 -0.00003 0.00047 0.00035 0.00040 0.00028 0.00000 0.00004 -0.00021 -0.00018 0.00004 0.00000 0.00001 -0.00004 0.00019 0.00022 0.00031 0.00035 -0.00008 -0.00010 -0.00011 -0.00013 0.00006 0.00007 0.00010 0.00012 -0.00004 0.00000 -0.00008 -0.00003 0.00017 0.00011 0.00013 0.00006 0.00004 0.00006 0.00010 0.00012 -0.00010 0.00003 -0.00030 -0.00004 -0.00016 0.00002 -0.00003 -0.00002 0.00006 -0.00003 -0.00008 -0.00002 0.00004 -0.00004 -0.00003 -0.00001 -0.00003 0.00000 -0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00007 0.00000 -0.00006 -0.00002 0.00004 0.00001 0.00017 -0.00004 0.00007 -0.00004 -0.00020 0.00014 0.00006 -0.00003 0.00010 -0.00007 0.00002 -0.00002 0.00000 0.00002 -0.00005 0.00003 0.00016 -0.00006 -0.00010 -0.00001 0.00006 -0.00005 -0.00003 -0.00001 0.00004 -0.00008 0.00005 0.00003 -0.00003 0.00020 -0.00017 -0.00009 -0.00002 0.00011 0.00000 -0.00002 0.00002 -0.00001 -0.00013 0.00015 0.00008 -0.00023 0.00015 -0.00009 0.00022 -0.00009 -0.00003 -0.00092 0.00023 0.00018 -0.00086 0.00001 -0.00102 -0.00023 0.00091 -0.00107 0.00008 0.00002 0.00006 0.00002 0.00005 -0.00002 -0.00004 -0.00001 -0.00003 -0.00061 -0.00071 -0.00062 -0.00072 0.00000 -0.00001 -0.00004 -0.00005 -0.00002 -0.00005 0.00000 -0.00003 0.00002 0.00003 0.00011 0.00013 -0.00007 -0.00004 -0.00005 -0.00003 0.00007 0.00004 0.00011 0.00008 -0.00005 -0.00004 -0.00006 -0.00006 0.00010 0.00007 0.00009 0.00006 0.00006 0.00000 0.00009 0.00003 3.44122 2.45387 2.66018 2.51710 2.67305 2.56604 1.93253 2.58590 1.97325 1.92549 2.26131 2.69833 2.69531 2.76964 2.65897 2.06884 2.66295 2.07202 2.60441 2.07960 2.66734 2.06696 2.66158 2.06648 2.73213 2.07664 2.60049 2.07919 2.77899 2.07013 2.08617 2.14010 2.08473 2.05836 1.96501 2.16591 2.15227 2.05684 2.15260 2.07374 2.11585 2.09772 2.06962 2.12320 2.08192 2.07806 2.22226 2.01609 2.04484 2.07701 2.10788 2.09829 2.06987 2.11040 2.10292 2.07818 2.08140 2.12360 2.14117 2.10095 2.04107 2.17168 2.06478 2.04672 2.12767 2.13147 2.02404 2.17003 2.13678 1.97637 2.04342 2.20536 2.03441 3.19682 3.14152 -0.00276 3.13812 3.14061 -0.00143 0.00025 -3.14094 -3.14023 0.00176 0.00222 -3.13981 -3.14000 0.00115 0.00024 -3.14121 -3.14106 0.00068 -0.00023 3.14153 3.14108 -0.00034 0.00011 -3.14148 -3.14119 0.00041 -0.00001 -3.14142 3.14144 0.00003 -0.00001 -3.14157 3.14141 -0.00015 3.14027 -0.00034 -0.00132 3.14125 -3.14158 -0.00024 -0.00017 3.14117 3.14159 0.00025 -0.00003 -3.14137 3.14042 -0.00154 -0.00212 3.13910 3.13921 -0.00187 -0.00202 3.14009 -0.00437 3.13791 3.13673 -0.00417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000020 0.004326 0.000819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.445501e-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 R29 R30 1 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 13 17 17 18 18 19 28 18 29 30 19 8 9 10 11 20 12 21 14 22 13 23 13 24 15 25 16 26 17 27 1.8211 1.2985 1.4079 1.332 1.4146 1.3579 1.0227 1.3684 1.0442 1.0189 1.1967 1.4279 1.4263 1.4657 1.4071 1.0948 1.4092 1.0965 1.3782 1.1005 1.4115 1.0938 1.4085 1.0935 1.4457 1.0989 1.3762 1.1003 1.4706 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 17 18 18 19 18 18 29 8 8 9 7 7 11 7 7 12 7 7 14 8 8 13 9 9 13 1 1 11 10 10 15 14 14 16 15 15 17 2 2 3 3 3 4 3 4 4 4 5 5 5 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 18 19 28 28 29 30 30 9 10 10 11 20 20 12 21 21 14 22 22 13 23 23 13 24 24 11 12 12 15 25 25 16 26 26 17 27 27 3 16 16 4 5 5 119.5187 122.6209 119.4419 117.9371 112.5981 124.0896 123.3123 117.8501 123.3292 118.8207 121.2279 120.1913 118.5808 121.6493 119.2883 119.0624 127.3167 115.517 117.1663 119.0046 120.7691 120.2263 118.5963 120.9174 120.4862 119.0753 119.2529 121.6718 122.6816 120.3642 116.9542 124.4333 118.3047 117.262 121.9064 122.1255 115.9681 124.3345 122.4363 113.2292 117.0748 126.3709 116.5542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 4 19 6 1 -1 183.1693 -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 18 18 17 17 19 19 28 28 29 29 30 30 9 9 10 10 8 8 10 10 8 8 9 9 7 7 20 20 7 7 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 14 14 26 26 15 15 27 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 17 17 18 18 18 18 18 18 18 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 2 16 4 5 3 5 3 5 3 4 3 4 11 20 11 20 12 21 12 21 14 22 14 22 13 23 13 23 13 24 13 24 15 25 15 25 1 12 1 12 1 11 1 11 16 26 16 26 17 27 17 27 2 3 2 -0.1531 179.8028 179.996 -0.0954 0.0042 -179.9135 -179.9227 0.1595 0.1406 -179.9504 -179.8474 0.0616 0.0122 -179.9816 -179.9703 0.036 -0.0122 179.9989 179.9711 -0.0179 0.0411 -179.9534 -179.9412 0.0644 -0.0007 -179.9894 179.9932 0.0045 0.0005 -179.9958 179.9895 -0.0068 179.9235 -0.0212 -0.0821 179.9731 -179.9955 -0.0116 -0.0067 179.9771 179.9955 0.0117 -0.0081 -179.9919 179.9357 -0.0859 -0.1178 179.8606 179.8577 -0.111 -0.1209 179.9104 -0.2543 179.7888 179.7163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.61829999999986 AuxInfo=1/0/N:14,15,10,16,8,9,11,12,19,7,13,17,18,1,6,5,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1,18.2,19.1/rA:30ClO1N2NNN1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s11s12;s10;s14;s15;s2s3s16;s3s4s5;s4s6;s8;s9;s10;s11;s12;s14;s15;s16;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.114501 0.000000 11.564882 2.318471 0.000000 13.784002 4.234359 2.373653 0.000000 13.606602 2.752921 2.442672 2.377498 0.000000 13.216116 5.795890 3.500047 2.539799 4.777974 0.000000 4.506083 6.637056 7.356367 9.681814 9.211278 9.619911 0.000000 3.989173 7.319999 7.702176 9.923076 9.751510 9.528824 1.405891 0.000000 3.988096 7.554258 8.457545 10.810410 10.183490 10.850080 1.407700 2.432062 0.000000 5.976399 5.191030 6.088426 8.446058 7.811372 8.651711 1.470486 2.505570 2.482877 0.000000 2.695406 8.709802 9.035045 11.221362 11.127118 10.670042 2.432425 1.396844 2.809259 3.784936 0.000000 2.695555 8.906846 9.687517 12.014170 11.507183 11.867274 2.432846 2.809569 1.395467 3.768940 2.443843 0.000000 1.725634 9.396634 9.922468 12.179451 11.913686 11.765227 2.780450 2.403537 2.403345 4.250790 1.396251 1.397589 0.000000 6.824675 4.336158 4.875324 7.207871 6.786383 7.315877 2.481253 3.046852 3.649058 1.343313 4.410397 4.846113 5.128336 0.000000 8.262660 2.874451 3.667517 6.035040 5.379495 6.543027 3.832527 4.473017 4.877143 2.457250 5.852974 6.167002 6.553935 1.461877 0.000000 9.217589 2.402910 2.415192 4.765371 4.428266 5.215580 4.943625 5.366334 6.057313 3.684305 6.722443 7.286225 7.549097 2.462511 1.343419 0.000000 10.633640 1.227907 1.422167 3.713968 2.977978 4.831033 6.268076 6.778446 7.307672 4.908298 8.151849 8.596878 8.945435 3.818393 2.451406 1.475513 0.000000 12.870442 2.808721 1.322950 1.438292 1.398835 3.490323 8.612723 8.995615 9.683832 7.299074 10.339161 10.943561 11.217103 6.134470 4.847121 3.675868 2.422733 0.000000 13.391460 4.966905 2.739238 1.383467 3.653335 1.157984 9.538177 9.603582 10.728945 8.438422 10.826829 11.838175 11.861689 7.129132 6.163042 4.826832 4.147115 2.430680 0.000000 4.850383 6.916879 7.085513 9.217145 9.212852 8.700059 2.167386 1.090459 3.421369 2.729556 2.155201 3.900004 3.393440 2.834112 4.155832 4.862052 6.274002 8.374181 8.828127 0.000000 4.848980 7.349309 8.476133 10.843511 10.006647 11.111129 2.168766 3.420820 1.090132 2.691605 3.899391 2.153638 3.393180 3.895993 4.895471 6.134498 7.250896 9.639376 10.886749 4.323566 0.000000 6.502505 5.058031 6.350576 8.713154 7.783101 9.206934 2.171635 3.370024 2.727815 1.095041 4.544825 4.089059 4.806005 2.130529 2.712117 4.050668 5.039581 7.461843 8.870736 3.676021 2.561448 0.000000 2.846460 9.358146 9.487200 11.573453 11.666368 10.810005 3.423751 2.165949 3.899353 4.669004 1.090143 3.428903 2.165252 5.115707 6.533465 7.272299 8.714407 10.792268 11.070204 2.490899 4.989483 5.484949 0.000000 2.845024 9.681614 10.565302 12.905092 12.302015 12.829160 3.424780 3.899545 2.165394 4.646883 3.428170 1.090030 2.165716 5.771527 7.026603 8.177099 9.441314 11.800004 12.771150 4.989979 2.490422 4.810050 4.323754 0.000000 6.628594 4.909077 4.944188 7.163637 7.101242 6.897026 2.744638 2.856958 3.992582 2.129769 4.132714 4.986941 5.019937 1.094422 2.179996 2.676702 4.148384 6.258429 6.877193 2.439317 4.443210 3.109204 4.675951 5.970376 0.000000 8.657130 2.591413 4.064757 6.384262 5.315435 7.246298 4.151154 5.007505 5.009224 2.681207 6.372737 6.372906 6.931527 2.191144 1.099424 2.123053 2.673162 5.066793 6.725838 4.826077 4.828378 2.469585 7.141041 7.142365 3.134120 0.000000 9.124752 3.321204 2.526824 4.662278 4.867628 4.579595 5.134955 5.314832 6.322136 4.090641 6.596102 7.432758 7.528423 2.754147 2.149809 1.094385 2.186749 3.847889 4.412327 4.695816 6.544809 4.686333 7.020341 8.369621 2.508548 3.118857 0.000000 14.688108 4.882374 3.227341 1.028614 2.582613 3.111890 10.564823 10.857870 11.647811 9.308426 12.156744 12.867628 13.079394 8.087340 6.880363 5.634916 4.506634 2.122136 2.040946 10.182680 11.627492 9.534871 12.530777 13.729435 8.066553 7.165798 5.567979 0.000000 13.136224 2.048679 2.670868 3.304946 1.032992 5.557526 8.674216 9.317601 9.582356 7.234529 10.706219 10.936633 11.423435 6.328061 4.876364 4.136713 2.670198 2.072075 4.483112 8.851561 9.338538 7.087593 11.311002 11.695352 6.788207 4.630385 4.787709 3.605957 0.000000 14.558970 3.641432 3.314583 2.579277 1.008618 5.100511 10.156744 10.676062 11.140529 8.750204 12.055422 12.468529 12.864659 7.737434 6.325877 5.379502 3.931285 2.107108 3.950791 10.106619 10.959374 8.692812 12.572867 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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 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1.17437 0.81398 0.75719 0.54126 0.90977 0.93807 0.77868 0.06123 0.15382 0.24169 1.17454 0.81398 0.79900 0.26969 0.91912 0.84918 0.73302 0.06087 0.10033 0.17157 1.17449 0.81444 0.78454 0.21897 0.88844 0.82107 0.78745 0.01933 0.05926 0.17078 1.17442 0.81426 0.77070 0.21418 0.84537 0.90347 0.83121 0.20046 0.14482 0.18628 0.51707 0.22582 0.51750 0.23388 0.51558 0.24713 0.51358 0.22850 0.51387 0.22857 0.51616 0.23502 0.51021 0.23292 0.51003 0.22293 0.48520 0.18335 0.46599 0.14908 0.49916 0.19048 2.9403 -4.1731 -0.0982 5.1059 -83.7115 -123.8941 -119.2197 -17.7712 0.6987 -3.3070 25.2303 -14.9524 -10.2779 -17.7712 0.6987 -3.3070 644.4822 -73.5305 -29.5924 -26.6266 -193.0537 24.7664 58.7014 -5.1817 -22.1621 17.1611 -13907.9326 -1466.3637 -220.1420 -260.3977 -83.4853 -13.0286 -43.4679 -194.7951 -6.8412 -3102.7468 -2764.4168 -260.8699 -62.8023 -111.2393 100.6280 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 0 263.61829999999986 AuxInfo=1/0/N:14,15,10,16,8,9,11,12,19,7,13,17,18,1,6,5,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1,18.2,19.1/rA:30ClO1N2NNN1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s11s12;s10;s14;s15;s2s3s16;s3s4s5;s4s6;s8;s9;s10;s11;s12;s14;s15;s16;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.306133 0.000000 11.887169 2.393836 0.000000 14.157146 4.209952 2.343209 0.000000 13.722830 2.606011 2.410108 2.367358 0.000000 13.967494 5.951029 3.575338 2.553579 4.806682 0.000000 4.652868 6.658848 7.447043 9.776093 9.117046 10.026200 0.000000 4.103359 7.424589 7.796862 10.054917 9.720913 9.939517 1.427904 0.000000 4.101790 7.563522 8.632017 10.974553 10.112525 11.374768 1.426275 2.444583 0.000000 6.117627 5.203313 6.142468 8.485046 7.691479 8.969758 1.465653 2.546926 2.489550 0.000000 2.794078 8.825215 9.178313 11.414401 11.126970 11.173566 2.470237 1.407081 2.824286 3.830379 0.000000 2.794061 8.946573 9.905688 12.240835 11.476150 12.479091 2.475748 2.833460 1.409189 3.797191 2.462465 0.000000 1.821067 9.486779 10.127725 12.420182 11.916359 12.368144 2.831808 2.428631 2.422711 4.296632 1.411502 1.408454 0.000000 7.067621 4.340843 4.898809 7.227449 6.660364 7.599433 2.548885 3.087250 3.799326 1.378235 4.492090 5.015979 5.272077 0.000000 8.471881 2.895283 3.693407 6.034654 5.254515 6.775578 3.868191 4.531786 4.958887 2.478218 5.935092 6.273424 6.662418 1.445743 0.000000 9.524342 2.428396 2.403698 4.739864 4.299030 5.404944 5.043866 5.461346 6.239484 3.751916 6.860313 7.502433 7.747519 2.496786 1.376151 0.000000 10.912133 1.298516 1.407866 3.646941 2.839839 4.936267 6.348508 6.885942 7.439244 4.966169 8.290850 8.762386 9.115951 3.844951 2.489083 1.470560 0.000000 13.167862 2.797902 1.332015 1.414602 1.368410 3.545819 8.670064 9.090696 9.798169 7.316928 10.480196 11.106812 11.393602 6.133897 4.839882 3.646093 2.367340 0.000000 13.963679 5.025164 2.753201 1.357876 3.635194 1.196676 9.792586 9.877015 11.081588 8.618269 11.179817 12.267239 12.291686 7.282655 6.278325 4.908866 4.160720 2.432263 0.000000 4.950997 7.076498 7.134979 9.319943 9.206522 9.016730 2.193113 1.094786 3.444872 2.797639 2.156926 3.928108 3.414850 2.811964 4.211325 4.907518 6.372478 8.455594 9.035989 0.000000 4.959470 7.317879 8.667216 11.001255 9.914468 11.642957 2.183254 3.440732 1.096467 2.689273 3.920744 2.165451 3.414885 4.067197 4.981042 6.335290 7.383451 9.748453 11.241140 4.357618 0.000000 6.638069 4.976613 6.325880 8.650626 7.561529 9.429148 2.179176 3.493005 2.639769 1.100477 4.649384 4.047902 4.848853 2.120275 2.671944 4.046538 5.021245 7.383855 8.949489 3.876162 2.367351 0.000000 2.919574 9.506539 9.619256 11.776540 11.692168 11.299630 3.463623 2.179665 3.918012 4.722983 1.093788 3.448863 2.177876 5.176071 6.615414 7.393846 8.855081 10.942654 11.420231 2.490477 5.014451 5.624865 0.000000 2.925457 9.700073 10.814073 13.156206 12.268851 13.494274 3.468113 3.926962 2.182928 4.671874 3.450904 1.093537 2.177694 5.961803 7.141244 8.419185 9.618958 11.979783 13.241132 5.021554 2.503754 4.729187 4.347518 0.000000 6.925684 4.948031 4.991376 7.233052 7.025444 7.228239 2.830601 2.822426 4.232864 2.153679 4.188688 5.254422 5.214132 1.098910 2.176709 2.726433 4.192101 6.300238 7.082149 2.181094 4.732932 3.106325 4.668473 6.286789 0.000000 8.834442 2.542758 4.049540 6.315849 5.118872 7.415171 4.183993 5.116404 5.022190 2.718394 6.481053 6.410221 7.013836 2.193003 1.100269 2.119320 2.671096 4.996454 6.772232 4.991944 4.801520 2.442747 7.274503 7.158418 3.142398 0.000000 9.487214 3.366707 2.524477 4.681966 4.788655 4.810862 5.256605 5.384159 6.574838 4.159728 6.733548 7.728778 7.775622 2.788771 2.167291 1.095460 2.184798 3.856411 4.541755 4.643169 6.839088 4.689931 7.114856 8.715925 2.563913 3.113968 0.000000 15.138000 4.833627 3.268140 1.022664 2.550916 3.145343 10.714038 11.039041 11.879896 9.392440 12.406666 13.168546 13.389204 8.166464 6.923300 5.670184 4.473404 2.114031 2.047154 10.323277 11.856814 9.494156 12.786261 14.062808 8.220168 7.110246 5.680861 0.000000 13.063961 1.771101 2.561847 3.277180 1.044168 5.560406 8.422171 9.140995 9.332812 6.970573 10.546456 10.717441 11.246395 6.054408 4.613956 3.874499 2.424882 2.015180 4.439641 8.723401 9.062216 6.735673 11.184746 11.463317 6.556975 4.310741 4.572743 3.580262 0.000000 14.733588 3.542048 3.334993 2.606219 1.018937 5.159190 10.119414 10.738556 11.090923 8.686485 12.144837 12.462673 12.924840 7.674601 6.262521 5.316991 3.858771 2.115132 3.962665 10.224328 10.858579 8.518039 12.710533 13.237758 8.043324 6.079703 5.778180 2.368779 1.815808 0.000000 1.0913550 0.0732518 0.0686446 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= 202 202 202 202 202 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 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 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= 9870 NPrTT= 50517 LenC2= 7420 LenP2D= 23658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.64D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1254.70291467907 -1254.44201063376 0.260904045318 -1254.92189560656 -0.479884972800 -1255.01046913598 -0.088573529426 -1255.08143224550 -0.070963109522 -1255.09578101229 -0.014348766782 -1255.09753135403 -0.001750341746 -1255.09775956653 -0.000228212502 -1255.09778314073 -0.000023574196 -1255.09778550723 -0.000002366506 -1255.09785008532 -0.000064578086 -1255.09784994867 0.000000136651 -1255.09785022437 -0.000000275696 -1255.09785035768 -0.000000133317 -1255.09785037930 -0.000000021612 -1255.09785038175 -0.000000002452 -1255.09785038188 -0.000000000133 -1255.09785038188 0.000000000000 -1255.09785038190 -0.000000000023 -1255.09785038 19 1.250698196778e+03 -5.436706767598e+03 1.685517964311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15681311e+00 -1.64182271e+00 -3.86183077e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.041861177 0.017702053 0.002013234 0.003281825 -0.075460245 -0.016099153 0.008622896 0.015337605 0.000474748 -0.011923273 0.009669136 0.012689219 -0.013150636 0.006506408 -0.006581994 -0.019259982 0.082114968 0.003445543 0.012122528 -0.008271992 -0.000966912 0.003547246 0.007630206 -0.001068610 -0.002110318 -0.006211408 -0.000578256 -0.027128317 -0.007744100 -0.002316330 0.003440066 0.007020427 -0.003127618 -0.003209161 -0.006289013 0.003847379 0.019107835 -0.008692670 -0.000448560 0.033907520 0.003030123 -0.000661945 -0.033271061 -0.005788676 -0.003364581 0.028007096 0.010012193 0.003800354 0.007353119 0.061879440 0.014560280 -0.003588354 -0.012927623 -0.000021871 0.023726798 -0.095364430 -0.008533558 0.002177703 0.000984981 -0.002001171 0.001062533 -0.003398576 0.001182616 0.004491372 -0.003582829 0.002407513 -0.001342049 0.002196026 -0.001075560 -0.002501435 -0.000712044 0.001076403 -0.002303268 0.002513914 0.001059441 0.003013870 0.000036808 0.000223382 -0.000865782 0.000028458 -0.000141543 -0.000407560 -0.001957248 -0.005113781 -0.004594102 0.007376982 0.006025754 0.013654070 0.002361127 -0.000704420 0.095364430 0.019856442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1255.12417704590 -1255.12420813098 -0.000031085078 -1255.12420812830 0.000000002681 -1255.12420820082 -0.000000072520 -1255.12420827150 -0.000000070682 -1255.12420827896 -0.000000007465 -1255.12420827906 -0.000000000095 -1255.12420827907 -0.000000000012 -1255.12420827912 -0.000000000045 -1255.12420828 9 1.249950864692e+03 -5.408719618214e+03 1.671890828438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.29231 0.13536 0.05969 -0.06883 0.09142 0.04876 0.06805 0.78684 -0.09291 0.15413 0.40361 0.04918 0.05323 -0.12191 0.14747 0.44531 -0.54281 -0.05580 -0.40990 -0.13666 -0.48620 0.00000 -0.00026 -0.00150 -0.00297 -0.01249 -0.01523 -0.00681 -0.07110 -0.01218 -0.00618 0.00094 0.00334 -0.00449 -0.00114 -0.01099 0.01131 -0.00466 -0.01436 0.00472 -0.00859 -0.01648 -0.02952 -0.00055 1 Cl 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 N 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 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 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 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|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97463 1.01032 1.08878 0.92821 1.78410 1.80115 1.80225 0.22871 0.22736 0.22789 0.68647 0.90374 0.91111 0.60441 0.92503 0.97598 1.13249 0.85925 0.96439 0.87942 1.30159 1.03082 1.04710 0.47772 0.23146 0.41628 1.15964 0.83042 0.87647 0.72331 0.89544 1.12477 0.94734 -0.06912 0.32140 0.33972 1.15904 0.83131 0.82448 0.68027 0.98897 0.94172 1.22249 0.15592 0.10424 0.47381 1.15911 0.83128 0.82485 0.74481 1.01585 0.96983 1.15860 0.24441 0.18878 0.51142 1.16049 0.82958 0.95749 0.75301 0.77778 1.02954 0.88634 0.20607 0.16605 0.25028 1.17437 0.81396 0.75833 0.41310 0.91534 0.91358 0.77285 -0.13723 -0.34592 0.20806 1.17438 0.81401 0.75275 0.56175 0.92935 0.92436 0.75582 0.13239 0.09471 0.23513 1.17440 0.81403 0.75462 0.55516 0.91421 0.93802 0.75282 0.05971 0.17535 0.24647 1.17442 0.81393 0.75775 0.55400 0.92021 0.93643 0.73877 0.00970 0.16771 0.25042 1.17438 0.81406 0.75298 0.52853 0.90475 0.94364 0.76824 -0.04717 0.14751 0.23043 1.17438 0.81407 0.75222 0.53448 0.94041 0.90860 0.76981 0.10380 -0.00276 0.22746 1.17452 0.81397 0.75248 0.64412 0.77179 0.93451 0.82113 -0.03753 -0.01227 0.24941 1.17439 0.81400 0.75644 0.51969 0.92157 0.93354 0.75467 0.00915 0.07675 0.23302 1.17446 0.81398 0.76530 0.51002 0.92600 0.95267 0.70869 -0.01454 0.08187 0.21407 1.17440 0.81400 0.75751 0.54893 0.90487 0.94042 0.76194 0.05875 0.15074 0.25222 1.17460 0.81400 0.79606 0.29605 0.91553 0.83615 0.72310 0.04536 0.07425 0.19060 1.17446 0.81439 0.78822 0.16885 0.88699 0.84010 0.78971 0.00950 0.05156 0.16199 1.17443 0.81431 0.77316 0.21379 0.83757 0.90222 0.81918 0.20923 0.14336 0.18396 0.51610 0.25008 0.51460 0.24770 0.51498 0.25497 0.51122 0.23152 0.51140 0.23065 0.51603 0.25806 0.50918 0.23155 0.51037 0.22831 0.48674 0.17841 0.44794 0.14094 0.49182 0.19837 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 O N N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.047984 -0.340524 -0.149372 -0.382259 -0.648934 -0.016625 0.513553 -0.374667 -0.384798 -0.323358 -0.217335 -0.222474 -0.112137 -0.193236 -0.132507 -0.363769 0.134309 0.314225 -0.071189 0.233817 0.237702 0.230050 0.257262 0.257954 0.225907 0.259279 0.261317 0.334855 0.411123 0.309813 0.00000 1.27627355e+00 -1.67798546e+00 1.56106991e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2440 -4.2650 0.3968 5.3732 -84.1697 -122.0700 -122.8852 -21.8897 2.8883 -0.7649 25.5386 -12.3617 -13.1769 -21.8897 2.8883 -0.7649 698.7826 -65.7285 -14.6125 -43.3722 -239.3933 27.0150 65.2361 -4.1163 -3.7213 -0.1838 -14768.2113 -1405.0899 -148.4992 -621.9470 -53.2460 -141.9866 37.5693 -227.2475 45.9241 -3245.8335 -3005.7589 -251.9766 -15.4814 -57.8140 64.2213 0 -1255.1242083 6.343E-9 3.417E-5 18.9873475,-9.1906128,-9.7967347,-16.2744224,2.1474052,-0.5686723 C01 [X(C13H11Cl1N4O1)] 1.2762736 -1.6779855 0.156107 @ 0.000023890 -0.000001377 0.000003540 0.000002109 -0.000027893 -0.000004362 -0.000052020 -0.000134485 -0.000030922 -0.000027816 -0.000046396 -0.000041024 0.000004448 -0.000004895 -0.000019440 0.000005703 -0.000073696 0.000000411 0.000028472 0.000007384 0.000002529 -0.000026175 -0.000006057 0.000007256 -0.000027709 -0.000001447 -0.000004943 0.000012243 0.000023735 -0.000011243 0.000010646 0.000003036 0.000001812 0.000005699 0.000000276 0.000001363 -0.000006555 -0.000006654 0.000000304 -0.000061612 -0.000012993 -0.000008474 0.000057138 -0.000005944 0.000000363 -0.000047977 -0.000022274 -0.000000575 0.000098563 0.000128080 -0.000009579 0.000033644 0.000090377 0.000121407 -0.000008152 0.000073661 0.000004792 -0.000002448 -0.000003998 -0.000002821 0.000005692 0.000000518 -0.000001693 0.000003936 0.000000976 0.000008510 -0.000007843 -0.000002113 0.000001285 0.000004358 -0.000001949 -0.000003268 0.000022778 -0.000000925 0.000008135 -0.000008219 0.000004326 0.000001341 -0.000002837 0.000003609 0.000001724 -0.000011640 0.000011649 -0.000002744 -0.000015267 0.000008619 -0.000012378 -0.000013049 -0.000003150 -0.000011306 263.61829999999986 AuxInfo=1/0/N:14,15,10,16,8,9,11,12,19,7,13,17,18,1,6,5,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1,18.2,19.1/rA:30ClO1N2NNN1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s11s12;s10;s14;s15;s2s3s16;s3s4s5;s4s6;s8;s9;s10;s11;s12;s14;s15;s16;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000220630 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H11ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.61829999999986 0 1 AuxInfo=1/0/N:14,15,10,16,8,9,11,12,19,7,13,17,18,1,6,5,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1,18.2,19.1/rA:30ClO1N2NNN1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s11s12;s10;s14;s15;s2s3s16;s3s4s5;s4s6;s8;s9;s10;s11;s12;s14;s15;s16;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14859.inp" -scrdir="/scratch/" chk=000220630-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 000220630 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000139 0.000041 0.030683 0.008140 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.516457e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1231.7536893140 220 512 220 71 71 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 0 263.61829999999986 AuxInfo=1/0/N:14,15,10,16,8,9,11,12,19,7,13,17,18,1,6,5,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1,18.2,19.1/rA:30ClO1N2NNN1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s11s12;s10;s14;s15;s2s3s16;s3s4s5;s4s6;s8;s9;s10;s11;s12;s14;s15;s16;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.306134 0.000000 11.887169 2.393836 0.000000 14.157147 4.209951 2.343210 0.000000 13.722830 2.606010 2.410108 2.367358 0.000000 13.967494 5.951029 3.575337 2.553579 4.806682 0.000000 4.652868 6.658848 7.447044 9.776093 9.117047 10.026200 0.000000 4.103360 7.424589 7.796862 10.054917 9.720913 9.939517 1.427903 0.000000 4.101790 7.563523 8.632017 10.974553 10.112525 11.374767 1.426275 2.444583 0.000000 6.117628 5.203313 6.142467 8.485045 7.691478 8.969758 1.465653 2.546926 2.489551 0.000000 2.794079 8.825216 9.178313 11.414401 11.126971 11.173566 2.470237 1.407081 2.824285 3.830380 0.000000 2.794062 8.946574 9.905688 12.240835 11.476149 12.479091 2.475748 2.833460 1.409189 3.797191 2.462465 0.000000 1.821067 9.486779 10.127725 12.420183 11.916359 12.368145 2.831808 2.428632 2.422711 4.296633 1.411503 1.408455 0.000000 7.067622 4.340844 4.898809 7.227449 6.660365 7.599434 2.548885 3.087249 3.799326 1.378234 4.492090 5.015979 5.272077 0.000000 8.471881 2.895284 3.693407 6.034655 5.254515 6.775578 3.868190 4.531786 4.958886 2.478217 5.935091 6.273424 6.662418 1.445743 0.000000 9.524342 2.428396 2.403698 4.739864 4.299030 5.404944 5.043866 5.461346 6.239484 3.751916 6.860313 7.502433 7.747519 2.496786 1.376151 0.000000 10.912133 1.298516 1.407866 3.646941 2.839839 4.936267 6.348508 6.885941 7.439244 4.966169 8.290850 8.762386 9.115952 3.844951 2.489084 1.470559 0.000000 13.167863 2.797902 1.332016 1.414602 1.368410 3.545819 8.670065 9.090696 9.798170 7.316928 10.480197 11.106812 11.393603 6.133897 4.839883 3.646094 2.367340 0.000000 13.963679 5.025163 2.753201 1.357876 3.635195 1.196676 9.792586 9.877015 11.081588 8.618268 11.179817 12.267239 12.291686 7.282655 6.278326 4.908866 4.160720 2.432264 0.000000 4.950997 7.076498 7.134978 9.319943 9.206522 9.016730 2.193113 1.094786 3.444872 2.797639 2.156926 3.928108 3.414851 2.811964 4.211325 4.907517 6.372478 8.455594 9.035988 0.000000 4.959470 7.317880 8.667217 11.001255 9.914468 11.642957 2.183254 3.440731 1.096467 2.689273 3.920743 2.165451 3.414885 4.067197 4.981042 6.335290 7.383451 9.748454 11.241140 4.357618 0.000000 6.638069 4.976613 6.325880 8.650626 7.561529 9.429148 2.179176 3.493005 2.639769 1.100476 4.649384 4.047902 4.848853 2.120275 2.671944 4.046538 5.021245 7.383855 8.949489 3.876162 2.367352 0.000000 2.919574 9.506539 9.619255 11.776540 11.692168 11.299630 3.463622 2.179665 3.918011 4.722983 1.093788 3.448863 2.177876 5.176071 6.615414 7.393846 8.855080 10.942653 11.420231 2.490477 5.014450 5.624865 0.000000 2.925457 9.700074 10.814073 13.156206 12.268851 13.494274 3.468113 3.926962 2.182928 4.671875 3.450904 1.093537 2.177694 5.961802 7.141244 8.419185 9.618957 11.979783 13.241132 5.021554 2.503753 4.729186 4.347518 0.000000 6.925684 4.948032 4.991376 7.233052 7.025445 7.228239 2.830600 2.822425 4.232864 2.153679 4.188688 5.254421 5.214132 1.098911 2.176709 2.726433 4.192102 6.300238 7.082149 2.181093 4.732931 3.106324 4.668473 6.286789 0.000000 8.834442 2.542758 4.049540 6.315849 5.118872 7.415172 4.183993 5.116403 5.022190 2.718393 6.481052 6.410220 7.013836 2.193003 1.100269 2.119320 2.671096 4.996454 6.772232 4.991944 4.801520 2.442746 7.274502 7.158418 3.142398 0.000000 9.487214 3.366707 2.524477 4.681967 4.788656 4.810862 5.256605 5.384159 6.574837 4.159728 6.733548 7.728777 7.775622 2.788771 2.167291 1.095461 2.184798 3.856411 4.541755 4.643168 6.839088 4.689931 7.114855 8.715925 2.563913 3.113968 0.000000 15.138000 4.833626 3.268141 1.022664 2.550916 3.145343 10.714039 11.039041 11.879897 9.392440 12.406667 13.168546 13.389205 8.166465 6.923300 5.670184 4.473404 2.114031 2.047155 10.323277 11.856815 9.494156 12.786261 14.062808 8.220169 7.110247 5.680862 0.000000 13.063962 1.771101 2.561847 3.277180 1.044167 5.560406 8.422172 9.140995 9.332812 6.970572 10.546456 10.717442 11.246396 6.054408 4.613957 3.874499 2.424882 2.015179 4.439641 8.723401 9.062217 6.735673 11.184746 11.463318 6.556976 4.310742 4.572744 3.580261 0.000000 14.733588 3.542048 3.334993 2.606219 1.018937 5.159190 10.119414 10.738556 11.090923 8.686485 12.144837 12.462673 12.924840 7.674601 6.262522 5.316991 3.858771 2.115132 3.962665 10.224327 10.858579 8.518039 12.710533 13.237758 8.043324 6.079703 5.778180 2.368779 1.815807 0.000000 C13H11ClN4O 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 0 263.61829999999986 AuxInfo=1/0/N:14,15,10,16,8,9,11,12,19,7,13,17,18,1,6,5,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1,18.2,19.1/rA:30ClO1N2NNN1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s11s12;s10;s14;s15;s2s3s16;s3s4s5;s4s6;s8;s9;s10;s11;s12;s14;s15;s16;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0913549 0.0732518 0.0686446 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= 9870 NPrTT= 50517 LenC2= 7420 LenP2D= 23658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.64D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1254.74718346350 -1254.23517246861 0.512010994892 -1254.75093174307 -0.515759274459 -1254.98106797944 -0.230136236376 -1255.07736397503 -0.096295995590 -1255.12034326778 -0.042979292751 -1255.12327350836 -0.002930240577 -1255.12410497766 -0.000831469305 -1255.12416029128 -0.000055313614 -1255.12418964686 -0.000029355586 -1255.12422707964 -0.000037432776 -1255.12422639735 0.000000682288 -1255.12422719571 -0.000000798353 -1255.12422732538 -0.000000129671 -1255.12422740197 -0.000000076596 -1255.12422740587 -0.000000003894 -1255.12422740630 -0.000000000428 -1255.12422740640 -0.000000000105 -1255.12422740640 -0.000000000004 -1255.12422741 19 1.249950656074e+03 -5.408719039791e+03 1.671890466997e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 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= 24310 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906190. 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= 24310 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= 1.14D-14 1.08D-09 XBig12= 2.44D+03 4.61D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.14D-14 1.08D-09 XBig12= 4.84D+02 4.67D+00. 90 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 2.25D+00 1.98D-01. 90 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 2.13D-03 5.17D-03. 80 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 4.42D-07 6.38D-05. 19 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 4.44D-11 6.39D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 4.53D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 461 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 547.381 -1.157 188.964 0.139 0.091 69.875 1020.751 -0.028 413.820 0.552 0.207 100.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1548.500S Tue Dec 5 15:17:43 2017 -100.71083 -18.74828 -14.09587 -14.04637 -14.02334 -13.99734 -10.05248 -10.00387 -9.98736 -9.97855 -9.93834 -9.93207 -9.93152 -9.92975 -9.92966 -9.92861 -9.92392 -9.92340 -9.91109 -9.18983 -7.01555 -7.00197 -7.00145 -0.96647 -0.93765 -0.87395 -0.83108 -0.82175 -0.82062 -0.77945 -0.74928 -0.71089 -0.70202 -0.67074 -0.64465 -0.61153 -0.58309 -0.57418 -0.55290 -0.53802 -0.51822 -0.49972 -0.47815 -0.46754 -0.45253 -0.43288 -0.42562 -0.42445 -0.41033 -0.39944 -0.38820 -0.37486 -0.36674 -0.36464 -0.35821 -0.33473 -0.32994 -0.32960 -0.31892 -0.31866 -0.31393 -0.31042 -0.28819 -0.27588 -0.25301 -0.25062 -0.24949 -0.24763 -0.23320 -0.21075 -0.20010 -0.11756 -0.06961 -0.05957 -0.03717 -0.02834 -0.02100 0.00729 0.01008 0.03207 0.05349 0.05894 0.08332 0.08648 0.08859 0.09441 0.10751 0.11975 0.13150 0.13766 0.14746 0.15440 0.15778 0.16285 0.17585 0.19252 0.20686 0.21763 0.22517 0.23398 0.23991 0.24888 0.25045 0.26307 0.27140 0.27430 0.28611 0.28690 0.29291 0.29306 0.30280 0.30297 0.30978 0.31918 0.32540 0.32671 0.33382 0.34231 0.34428 0.35966 0.36238 0.36602 0.37345 0.37527 0.38333 0.38726 0.39015 0.40193 0.40872 0.41078 0.41819 0.42064 0.43745 0.44831 0.45146 0.45859 0.46392 0.46744 0.47904 0.48557 0.48566 0.50698 0.51882 0.53132 0.53711 0.55500 0.56626 0.59367 0.59677 0.60349 0.62176 0.63626 0.64145 0.66647 0.67291 0.68130 0.68660 0.70189 0.72394 0.73743 0.76152 0.76314 0.77340 0.77917 0.78853 0.83259 0.85403 0.86959 0.87888 0.88499 0.90834 0.92588 0.92690 0.93698 0.95821 0.95916 0.99073 1.01225 1.02696 1.04848 1.06802 1.07976 1.10385 1.12360 1.16735 1.19386 1.26611 1.28941 1.30054 1.30531 1.31847 1.37029 1.38817 1.41593 1.44336 1.45951 1.67278 5.86708 5.89869 5.90201 8.80107 22.25495 22.38008 22.40845 22.44350 22.46213 22.50150 22.54944 22.56995 22.62842 22.68508 22.73030 22.74755 22.76766 31.39765 31.44803 31.47378 31.53576 41.54476 217.70294 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 O N N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.047988 -0.340542 -0.149327 -0.382236 -0.648937 -0.016606 0.513525 -0.374724 -0.384790 -0.323348 -0.217339 -0.222477 -0.112114 -0.193229 -0.132495 -0.363765 0.134325 0.314168 -0.071216 0.233839 0.237718 0.230046 0.257278 0.257971 0.225897 0.259270 0.261312 0.334860 0.411109 0.309815 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 Cl O N N N N C C C C C C C C C C C C C -0.047988 -0.340542 -0.149327 -0.047376 0.071988 -0.016606 0.513525 -0.140885 -0.147071 -0.093303 0.039939 0.035493 -0.112114 0.032668 0.126775 -0.102453 0.134325 0.314168 -0.071216 0.00000 1.33294630e+00 -1.64067259e+00 1.09247167e-02 5.47380710e+02 -1.15659541e+00 1.88964363e+02 1.39369947e-01 9.10823759e-02 6.98753492e+01 -1.9634 -0.0022 -0.0017 0.0011 2.8504 8.1163 25.1214 27.6619 31.7223 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 25.0973 27.5950 31.2433 55.2904 80.4443 83.6061 104.6978 120.5210 137.1860 184.8703 187.2695 228.5848 251.8534 276.2157 288.6885 335.7593 358.2907 359.3649 372.4493 375.0862 411.4019 430.8328 486.7021 497.9185 510.0149 513.2642 542.2367 600.6969 626.5261 668.8236 672.5912 710.2357 723.3500 773.0423 821.9051 826.0644 834.3291 865.0657 876.3386 893.9646 919.2188 947.5622 964.4963 967.0848 972.5934 996.2404 1024.3848 1061.3120 1073.8563 1109.4619 1139.4637 1173.7824 1187.6577 1200.6532 1234.8547 1273.6851 1284.8402 1294.5799 1315.5136 1335.1071 1348.3850 1384.0756 1406.7418 1426.2420 1478.8930 1480.5404 1536.6707 1569.4385 1590.6370 1609.3597 1624.1782 1640.6003 2220.7102 3089.8077 3098.3550 3111.1413 3133.5337 3146.2904 3152.3284 3160.3040 3171.6297 3174.7039 3530.3223 3597.9449 5.7877 8.9220 4.8028 6.6984 9.1220 5.9544 4.3494 8.6010 3.6396 9.6711 3.7356 6.9249 3.0583 3.2584 5.4124 8.2100 1.3526 4.7241 3.5658 11.3122 2.9136 4.3199 4.5948 4.2995 2.5987 5.1016 1.4122 8.4973 7.0927 6.0976 6.5543 3.6394 4.0767 6.0203 1.3431 1.4041 4.6931 6.7544 1.7875 1.1672 1.8942 1.2916 1.3084 1.3764 4.0851 4.0361 1.1081 2.1893 2.8254 1.4379 2.7134 2.5148 1.1252 1.2938 2.2864 1.8253 1.7942 1.3588 1.4256 2.1151 3.2441 3.5407 3.3026 2.4807 2.5703 3.1181 2.2839 7.0006 5.0965 3.8274 3.6546 4.0838 12.4302 1.0913 1.0910 1.0885 1.0898 1.0884 1.0911 1.0672 1.0955 1.0966 1.0766 1.0873 0.0021 0.0040 0.0028 0.0121 0.0348 0.0245 0.0281 0.0736 0.0404 0.1947 0.0772 0.2132 0.1143 0.1465 0.2658 0.5453 0.1023 0.3594 0.2914 0.9377 0.2905 0.4724 0.6413 0.6280 0.3983 0.7918 0.2446 1.8065 1.6404 1.6071 1.7469 1.0817 1.2568 2.1197 0.5346 0.5645 1.9248 2.9781 0.8088 0.5496 0.9430 0.6833 0.7171 0.7585 2.2767 2.3602 0.6851 1.4529 1.9197 1.0428 2.0757 2.0414 0.9351 1.0989 2.0542 1.7447 1.7451 1.3417 1.4536 2.2213 3.4752 3.9963 3.8507 2.9732 3.3122 4.0270 3.1776 10.1595 7.5974 5.8406 5.6802 6.4762 36.1171 6.1383 6.1710 6.2073 6.3049 6.3480 6.3883 6.2799 6.4926 6.5117 7.9056 8.2931 2.4398 1.1507 1.7999 9.7268 5.0008 2.3309 2.4051 1.0720 1.2172 3.9982 6.3119 0.3270 0.1666 10.6778 6.3936 12.2979 0.3241 7.5350 1.8419 24.7637 0.1548 4.8369 20.3640 2.1951 15.5102 1.9351 260.2564 24.7405 0.9852 15.3131 1.6442 0.0970 1.4044 13.4356 21.3837 33.4099 3.3345 42.8621 5.5970 162.8124 4.2014 7.7633 1.3248 0.6028 48.9670 52.4445 100.6033 91.2810 91.2166 8.3212 26.2169 72.5309 5.2385 3.8380 31.1867 247.1894 20.2419 2.4338 39.9970 21.5438 493.3298 72.0285 19.0616 584.5079 139.8999 1017.6258 226.4336 11.2997 404.7477 673.2434 496.1823 88.5569 127.4731 6.2219 2.7382 25.5198 9.7432 4.8021 21.3436 252.1679 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