Gaussian 09 GINC-KIMIK2131 CBGUSER 000005382 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 393.9953999999998 0 1 AuxInfo=1/0/N:11,12,13,14,19,20,23,24,21,22,9,10,17,18,15,16,3,4,1,2,7,8,5,6/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2/rA:32ClClClClOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s5;s6;s9;s10s11;s9;s10s13;s5s7;s6s8;s1s15;s2s16;s17;s18;s3s19;s4s20;s7s21;s8s22;s11;s12;s13;s14;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17315.inp" -scrdir="/scratch/" chk=000005382.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005382 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 35 35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R33 R34 1 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 17 18 19 19 20 20 21 22 23 24 17 18 21 22 9 15 10 16 15 23 16 24 11 13 12 14 12 25 26 14 27 28 17 18 19 20 21 29 22 30 23 24 31 32 1.7197 1.7197 1.7153 1.7153 1.361 1.3848 1.361 1.3849 1.3458 1.3519 1.3458 1.3519 1.395 1.3949 1.3949 1.3949 1.3948 1.0867 1.0866 1.3948 1.0867 1.0867 1.3785 1.3785 1.3905 1.3905 1.3905 1.0877 1.3905 1.0878 1.3855 1.3855 1.0859 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 9 10 15 16 5 5 11 6 6 12 9 9 12 10 10 11 9 9 14 10 10 13 5 5 7 6 6 8 1 1 15 2 2 16 17 17 21 18 18 22 3 3 19 4 4 20 7 7 21 8 8 22 5 6 7 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 22 22 22 23 23 23 24 24 24 15 16 23 24 11 13 13 12 14 14 12 25 25 11 26 26 14 27 27 13 28 28 7 17 17 8 18 18 15 19 19 16 20 20 21 29 29 22 30 30 19 23 23 20 24 24 21 31 31 22 32 32 117.6972 117.7 115.8238 115.8179 120.0171 119.9943 119.9886 120.0224 119.9819 119.9957 120.0095 120.4037 119.5868 119.9963 120.4068 119.5969 120.0019 120.4109 119.5871 120.008 120.4052 119.5868 115.3127 119.5968 125.0904 115.3123 119.5871 125.1005 122.6455 119.9515 117.403 122.6515 119.9552 117.3933 119.7324 120.2158 120.0518 119.7345 120.2151 120.0503 121.0651 121.0265 117.9084 121.0618 121.031 117.9072 124.0421 114.4749 121.483 124.0466 114.4749 121.4784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 16 16 10 10 23 23 15 15 24 24 16 16 5 5 13 13 5 5 11 11 6 6 14 14 6 6 12 12 9 9 25 25 9 9 27 27 5 5 7 7 6 6 8 8 1 1 15 15 2 2 16 16 17 17 29 29 18 18 30 30 3 3 19 19 4 4 20 20 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 15 15 10 10 16 16 15 15 23 23 16 16 24 24 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 11 13 7 17 12 14 8 18 5 17 21 31 6 18 22 32 12 25 12 25 14 27 14 27 11 26 11 26 13 28 13 28 10 26 10 26 10 28 10 28 1 19 1 19 2 20 2 20 21 29 21 29 22 30 22 30 3 23 3 23 4 24 4 24 7 31 7 31 8 32 8 32 89.9922 -90.0027 0.0098 179.8985 -89.9991 89.9766 0.0047 179.894 179.8974 0.0157 -0.0156 -179.9844 179.893 0.0108 -0.0089 -179.9827 -179.9854 0.0872 0.0095 -179.9179 179.9949 -0.0914 0.0 179.9137 179.9757 -0.1003 0.0 179.924 -179.9662 0.1011 0.0095 -179.9232 -0.0095 -179.9341 179.9185 -0.006 -0.0095 179.9237 -179.9239 0.0093 0.0493 -179.8847 179.9264 -0.0076 0.0577 -179.8908 179.9353 -0.0132 -179.9372 0.0352 -0.0014 179.9711 -179.9368 0.0308 0.0131 179.9807 179.9287 0.0013 -0.0438 -179.9712 179.9251 -0.0116 -0.0426 -179.9793 -179.9198 0.047 0.0077 179.9744 -179.9271 0.045 0.0097 179.9817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 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 32 32 32 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= 15576 NPrTT= 77552 LenC2= 11824 LenP2D= 36067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.09D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01892 0.01892 0.02148 0.02156 0.02156 0.02157 0.02157 0.02157 0.02188 0.02208 0.02208 0.02213 0.02214 0.02215 0.02236 0.02236 0.02247 0.02248 0.02264 0.02270 0.02295 0.02295 0.02295 0.02296 0.02307 0.02308 0.02376 0.02378 0.02385 0.15004 0.15633 0.15999 0.15999 0.16000 0.16000 0.16000 0.16025 0.16584 0.22000 0.22388 0.22988 0.23318 0.23500 0.23617 0.24600 0.24876 0.24877 0.24947 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25368 0.26422 0.27955 0.33620 0.33813 0.34107 0.35066 0.35079 0.35177 0.35197 0.35198 0.35208 0.35288 0.35393 0.40505 0.42345 0.42423 0.44252 0.44424 0.44913 0.45331 0.46469 0.46479 0.46707 0.47213 0.47535 0.47900 0.48225 0.48815 0.48897 0.50846 0.52746 0.53146 0.54389 0.54917 0.64063 RFO step: Lambda=-3.76284259D-07. 1 2 0.00048834 0.00000014 0.00000007 0.00000004 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 R33 R34 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 A51 A52 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 3.41588 3.41588 3.43067 3.43067 2.71230 2.62674 2.71230 2.62674 2.54835 2.57412 2.54835 2.57412 2.66023 2.66023 2.66024 2.66023 2.66640 2.06674 2.06674 2.66640 2.06674 2.06674 2.68808 2.68808 2.65292 2.65292 2.67174 2.06521 2.67174 2.06521 2.65879 2.65879 2.06669 2.06669 2.07814 2.07814 2.09148 2.09148 2.07438 2.07434 2.12994 2.07436 2.07437 2.12994 2.07661 2.09339 2.11316 2.07662 2.09338 2.11317 2.07662 2.09338 2.11317 2.07661 2.09339 2.11316 2.09875 2.05540 2.12904 2.09875 2.05539 2.12905 2.11178 2.09478 2.07663 2.11178 2.09478 2.07663 2.06109 2.10578 2.11631 2.06109 2.10578 2.11631 2.08981 2.09789 2.09548 2.08981 2.09789 2.09548 2.11264 2.04479 2.12575 2.11264 2.04479 2.12575 1.62037 -1.62118 0.00011 3.14143 -1.62097 1.62058 0.00009 3.14140 3.14140 0.00009 -0.00002 3.14154 3.14139 0.00009 -0.00001 3.14153 3.04575 -0.08812 0.00744 -3.12643 -3.04575 0.08811 -0.00744 3.12642 -3.04575 0.08812 -0.00744 3.12642 3.04575 -0.08812 0.00744 -3.12643 0.00000 -3.13378 3.13378 0.00000 0.00000 3.13378 -3.13377 0.00000 0.00015 -3.14142 3.14146 -0.00010 0.00015 -3.14142 3.14146 -0.00011 -3.14152 0.00005 0.00005 -3.14157 -3.14151 0.00006 0.00005 -3.14156 -3.14158 0.00002 0.00004 -3.14155 -3.14158 0.00002 0.00004 -3.14155 3.14156 0.00001 -0.00004 -3.14159 3.14155 0.00002 -0.00005 -3.14159 -0.00009 -0.00009 -0.00014 -0.00014 0.00020 0.00005 0.00020 0.00005 0.00014 0.00010 0.00014 0.00010 0.00001 0.00000 0.00000 0.00001 0.00004 0.00001 0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 0.00004 0.00004 0.00006 0.00002 0.00006 0.00001 0.00004 0.00004 0.00002 0.00002 -0.00002 -0.00002 -0.00006 -0.00006 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 -0.00031 -0.00031 -0.00034 -0.00034 0.00016 0.00003 0.00016 0.00003 0.00011 0.00011 0.00011 0.00011 -0.00004 -0.00003 -0.00003 -0.00004 0.00007 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00011 -0.00011 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00003 0.00002 0.00002 -0.00014 -0.00014 -0.00021 -0.00021 -0.00004 -0.00003 0.00006 -0.00003 -0.00004 0.00006 -0.00003 0.00007 -0.00003 -0.00003 0.00007 -0.00003 -0.00003 0.00007 -0.00003 -0.00003 0.00007 -0.00003 -0.00017 0.00005 0.00012 -0.00017 0.00005 0.00012 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00005 -0.00008 0.00003 0.00005 -0.00008 -0.00002 0.00009 -0.00007 -0.00002 0.00009 -0.00007 0.00014 -0.00024 0.00009 0.00014 -0.00024 0.00009 0.00005 -0.00007 0.00008 -0.00013 -0.00007 0.00005 0.00008 -0.00014 -0.00015 0.00007 -0.00002 -0.00004 -0.00016 0.00007 -0.00002 -0.00004 0.00028 0.00009 0.00040 0.00022 -0.00028 -0.00009 -0.00041 -0.00022 -0.00028 -0.00009 -0.00041 -0.00022 0.00028 0.00009 0.00040 0.00022 0.00000 -0.00019 0.00019 0.00000 0.00000 0.00019 -0.00019 0.00000 0.00011 0.00014 -0.00011 -0.00008 0.00011 0.00014 -0.00011 -0.00008 0.00006 0.00005 0.00003 0.00002 0.00006 0.00005 0.00004 0.00002 0.00000 0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00009 -0.00009 -0.00021 -0.00021 0.00033 0.00008 0.00033 0.00008 0.00017 0.00011 0.00017 0.00011 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00004 0.00004 0.00003 0.00003 0.00008 0.00002 0.00008 0.00002 0.00004 0.00004 0.00002 0.00002 -0.00007 -0.00007 -0.00007 -0.00007 -0.00005 -0.00009 0.00012 -0.00009 -0.00005 0.00012 -0.00005 0.00004 0.00002 -0.00007 0.00004 0.00002 -0.00007 0.00004 0.00002 -0.00005 0.00003 0.00002 0.00012 -0.00017 0.00006 0.00012 -0.00017 0.00006 -0.00001 0.00008 -0.00008 -0.00001 0.00008 -0.00008 0.00011 -0.00006 -0.00005 0.00011 -0.00006 -0.00005 0.00001 0.00005 -0.00007 0.00001 0.00005 -0.00007 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00000 -0.00011 -0.00024 0.00052 -0.00008 0.00003 -0.00025 0.00053 0.00054 -0.00025 0.00004 0.00016 0.00057 -0.00025 0.00002 0.00018 -0.00058 -0.00009 -0.00045 0.00004 0.00059 0.00008 0.00046 -0.00005 0.00059 0.00008 0.00046 -0.00005 -0.00058 -0.00009 -0.00045 0.00004 -0.00001 0.00050 -0.00051 0.00000 -0.00001 -0.00051 0.00050 0.00000 -0.00038 -0.00047 0.00038 0.00029 -0.00041 -0.00049 0.00039 0.00031 -0.00022 -0.00016 -0.00014 -0.00008 -0.00023 -0.00017 -0.00014 -0.00009 -0.00003 -0.00006 -0.00009 -0.00012 -0.00004 -0.00007 -0.00009 -0.00012 0.00008 -0.00004 0.00011 -0.00001 0.00010 -0.00006 0.00013 -0.00003 -0.00039 -0.00039 -0.00055 -0.00055 0.00049 0.00011 0.00049 0.00011 0.00028 0.00023 0.00028 0.00023 -0.00004 -0.00004 -0.00004 -0.00004 0.00009 0.00000 0.00000 0.00009 0.00000 0.00000 -0.00006 -0.00007 0.00005 0.00005 0.00010 0.00003 0.00010 0.00003 0.00001 0.00001 0.00004 0.00004 -0.00022 -0.00021 -0.00028 -0.00028 -0.00009 -0.00012 0.00019 -0.00012 -0.00009 0.00019 -0.00009 0.00010 -0.00002 -0.00010 0.00011 -0.00001 -0.00010 0.00011 -0.00001 -0.00009 0.00010 -0.00002 -0.00006 -0.00012 0.00018 -0.00006 -0.00012 0.00018 0.00002 0.00007 -0.00009 0.00002 0.00007 -0.00009 0.00014 0.00000 -0.00014 0.00014 0.00000 -0.00014 0.00000 0.00015 -0.00014 0.00000 0.00015 -0.00014 0.00019 -0.00028 0.00009 0.00019 -0.00028 0.00009 0.00005 -0.00018 -0.00016 0.00038 -0.00015 0.00009 -0.00017 0.00039 0.00039 -0.00017 0.00002 0.00012 0.00041 -0.00018 0.00001 0.00014 -0.00031 0.00000 -0.00005 0.00026 0.00032 -0.00001 0.00006 -0.00026 0.00032 -0.00001 0.00006 -0.00026 -0.00031 0.00000 -0.00004 0.00026 -0.00001 0.00031 -0.00032 0.00000 -0.00001 -0.00032 0.00031 0.00000 -0.00028 -0.00034 0.00028 0.00022 -0.00029 -0.00035 0.00028 0.00023 -0.00016 -0.00012 -0.00010 -0.00006 -0.00016 -0.00012 -0.00011 -0.00007 -0.00003 -0.00005 -0.00007 -0.00009 -0.00003 -0.00005 -0.00007 -0.00009 0.00007 -0.00004 0.00009 -0.00002 0.00009 -0.00005 0.00011 -0.00003 3.41549 3.41549 3.43012 3.43012 2.71279 2.62685 2.71279 2.62685 2.54864 2.57435 2.54864 2.57435 2.66020 2.66019 2.66019 2.66019 2.66649 2.06674 2.06674 2.66649 2.06674 2.06674 2.68802 2.68802 2.65297 2.65297 2.67184 2.06524 2.67184 2.06524 2.65880 2.65880 2.06673 2.06673 2.07792 2.07792 2.09120 2.09120 2.07429 2.07422 2.13012 2.07424 2.07428 2.13012 2.07652 2.09349 2.11314 2.07652 2.09348 2.11315 2.07652 2.09348 2.11316 2.07652 2.09349 2.11315 2.09869 2.05527 2.12922 2.09869 2.05527 2.12922 2.11180 2.09485 2.07654 2.11180 2.09485 2.07654 2.06123 2.10578 2.11617 2.06123 2.10578 2.11617 2.08980 2.09804 2.09534 2.08980 2.09804 2.09534 2.11283 2.04451 2.12584 2.11283 2.04451 2.12584 1.62042 -1.62136 -0.00005 -3.14137 -1.62112 1.62067 -0.00009 -3.14139 -3.14140 -0.00009 0.00000 -3.14152 -3.14138 -0.00009 0.00000 -3.14152 3.04544 -0.08812 0.00740 -3.12617 -3.04543 0.08811 -0.00739 3.12616 -3.04543 0.08811 -0.00739 3.12616 3.04544 -0.08812 0.00740 -3.12616 -0.00001 -3.13346 3.13346 0.00001 -0.00001 3.13346 -3.13346 0.00001 -0.00013 3.14143 -3.14145 0.00011 -0.00015 3.14142 -3.14144 0.00012 3.14151 -0.00006 -0.00005 3.14156 3.14151 -0.00007 -0.00006 3.14155 3.14158 -0.00003 -0.00003 3.14155 3.14158 -0.00003 -0.00004 3.14154 -3.14155 -0.00003 0.00005 3.14158 -3.14154 -0.00003 0.00006 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000039 0.001427 0.000488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.085813e-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 R31 R32 R33 R34 1 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 17 18 19 19 20 20 21 22 23 24 17 18 21 22 9 15 10 16 15 23 16 24 11 13 12 14 12 25 26 14 27 28 17 18 19 20 21 29 22 30 23 24 31 32 1.8076 1.8076 1.8154 1.8154 1.4353 1.39 1.4353 1.39 1.3485 1.3622 1.3485 1.3622 1.4077 1.4077 1.4077 1.4077 1.411 1.0937 1.0937 1.411 1.0937 1.0937 1.4225 1.4225 1.4039 1.4039 1.4138 1.0929 1.4138 1.0929 1.407 1.407 1.0936 1.0936 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-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 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 A51 A52 9 10 15 16 5 5 11 6 6 12 9 9 12 10 10 11 9 9 14 10 10 13 5 5 7 6 6 8 1 1 15 2 2 16 17 17 21 18 18 22 3 3 19 4 4 20 7 7 21 8 8 22 5 6 7 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 22 22 22 23 23 23 24 24 24 15 16 23 24 11 13 13 12 14 14 12 25 25 11 26 26 14 27 27 13 28 28 7 17 17 8 18 18 15 19 19 16 20 20 21 29 29 22 30 30 19 23 23 20 24 24 21 31 31 22 32 32 119.0684 119.0684 119.8331 119.8331 118.8533 118.8511 122.0364 118.8518 118.8526 122.0364 118.9809 119.9424 121.0752 118.9813 119.9417 121.0754 118.9813 119.9416 121.0755 118.9809 119.9423 121.0753 120.2493 117.7655 121.9853 120.2493 117.7654 121.9853 120.9959 120.0221 118.982 120.9959 120.0221 118.982 118.0919 120.6525 121.2556 118.0919 120.6526 121.2555 119.7372 120.2005 120.0623 119.7372 120.2005 120.0623 121.0454 117.1581 121.7965 121.0454 117.1581 121.7966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 15 15 9 9 16 16 10 10 23 23 15 15 24 24 16 16 5 5 13 13 5 5 11 11 6 6 14 14 6 6 12 12 9 9 25 25 9 9 27 27 5 5 7 7 6 6 8 8 1 1 15 15 2 2 16 16 17 17 29 29 18 18 30 30 3 3 19 19 4 4 20 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 15 15 10 10 16 16 15 15 23 23 16 16 24 24 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 11 13 7 17 12 14 8 18 5 17 21 31 6 18 22 32 12 25 12 25 14 27 14 27 11 26 11 26 13 28 13 28 10 26 10 26 10 28 10 28 1 19 1 19 2 20 2 20 21 29 21 29 22 30 22 30 3 23 3 23 4 24 4 24 7 31 7 31 8 32 8 92.8403 -92.8867 0.0063 -180.0093 -92.8747 92.8523 0.005 -180.0109 -180.0112 0.005 -0.0009 -180.0031 -180.0116 0.005 -0.0005 -180.0035 174.5085 -5.049 0.4265 -179.1311 -174.5087 5.0485 -0.4265 179.1307 -174.5086 5.0487 -0.4265 179.1308 174.5085 -5.0489 0.4265 -179.131 0.0 -179.5521 179.5524 0.0003 0.0001 179.5523 -179.552 0.0003 0.0083 180.0099 -180.0075 -0.0059 0.0084 180.01 -180.0078 -0.0062 180.0043 0.003 0.0027 180.0014 180.0045 0.0032 0.0029 180.0016 180.0009 0.0012 0.0022 180.0025 180.0009 0.0013 0.0022 180.0026 -180.0019 0.0004 -0.0022 180.0001 -180.0022 0.0009 -0.0027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 393.9953999999998 AuxInfo=1/0/N:11,12,13,14,19,20,23,24,21,22,9,10,17,18,15,16,3,4,1,2,7,8,5,6/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2/rA:32ClClClClOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s5;s6;s9;s10s11;s9;s10s13;s5s7;s6s8;s1s15;s2s16;s17;s18;s3s19;s4s20;s7s21;s8s22;s11;s12;s13;s14;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.505000 0.000000 5.398941 12.277590 0.000000 12.277499 5.398960 10.568404 0.000000 3.000059 8.509617 5.813251 9.593940 0.000000 8.509719 2.999953 9.594137 5.813211 5.511901 0.000000 3.998044 8.692736 3.983528 8.402169 2.307123 5.819563 0.000000 8.692668 3.998061 8.402228 3.983533 5.819379 2.307138 5.178502 0.000000 4.359969 7.148843 6.521629 8.486123 1.361000 4.150901 2.592882 4.601033 0.000000 7.148940 4.359859 8.486421 6.521690 4.150901 1.361001 4.601306 2.592967 2.789901 0.000000 5.200584 6.563131 7.066035 8.039082 2.387044 3.658627 3.215061 4.190396 1.395013 2.415943 0.000000 6.564589 5.198855 8.041798 7.063066 3.658745 2.387046 4.190502 3.215145 2.416165 1.394942 1.394800 0.000000 5.198441 6.563907 7.062671 8.041054 2.386676 3.658354 3.214817 4.189880 1.394905 2.416028 2.416001 2.789825 0.000000 6.562841 5.199771 8.038935 7.065416 3.658424 2.386502 4.190354 3.214523 2.415979 1.394876 2.789611 2.416001 1.394800 0.000000 2.723101 9.253805 4.429418 9.563928 1.384838 6.276269 1.345844 6.084188 2.349929 4.948774 3.204031 4.443994 3.203734 4.443768 0.000000 9.253834 2.723100 9.564025 4.429333 6.276190 1.384880 6.084269 1.345824 4.948652 2.350001 4.443967 3.204173 4.443428 3.203409 6.798602 0.000000 1.719741 10.624312 3.994647 10.813249 2.388220 7.639689 2.417532 7.437697 3.613601 6.301873 4.441823 5.749460 4.440290 5.748268 1.378469 8.176430 0.000000 10.624325 1.719658 10.813399 3.994722 7.639590 2.388135 7.437797 2.417622 6.301735 3.613578 5.748503 4.440714 5.748801 4.441090 8.176431 1.378465 9.554000 0.000000 2.697885 11.444038 2.708735 10.997929 3.639991 8.515129 2.795277 7.967814 4.715257 7.226935 5.454015 6.688952 5.451700 6.687095 2.365976 8.870624 1.390454 10.229687 0.000000 11.443987 2.697899 10.997976 2.708740 8.514968 3.639916 7.967818 2.795284 7.226713 4.715249 6.687319 5.452144 6.688183 5.453242 8.870554 2.365892 10.229600 1.390501 10.750700 0.000000 3.989004 11.015903 1.715330 9.989781 4.098899 8.204625 2.417556 7.300886 4.860757 7.014058 5.480232 6.543417 5.477990 6.541606 2.714540 8.347136 2.405094 9.661421 1.390468 10.022872 0.000000 11.015784 3.989063 9.989750 1.715330 8.204402 4.098855 7.300806 2.417530 7.013750 4.860786 6.541711 5.478352 6.542666 5.479571 8.347003 2.714453 9.661253 2.405211 10.022795 1.390525 9.164400 0.000000 4.448319 9.673313 2.704093 8.665432 3.532681 6.915954 1.351914 5.919371 3.944786 5.784096 4.476817 5.384039 4.475450 5.382977 2.285630 6.987546 2.728632 8.289696 2.378365 8.637354 1.385545 7.790564 0.000000 9.673258 4.448294 8.665511 2.704079 6.915781 3.532656 5.919371 1.351914 5.783815 3.944872 5.383043 4.475779 5.383409 4.476308 6.987484 2.285539 8.289600 2.728690 8.637365 2.378323 7.790662 1.385457 6.413300 0.000000 5.009272 7.311394 6.964307 8.631982 2.636882 4.533925 3.431667 4.955608 2.159017 3.397949 1.086688 2.150139 3.403517 3.876278 3.291446 5.254939 4.338625 6.510480 5.310900 7.396175 5.417207 7.206136 4.563573 6.052952 0.000000 7.313528 5.006264 8.636222 6.959043 4.533960 2.636923 4.955521 3.431882 3.398102 2.158901 2.150162 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.9953999999998 AuxInfo=1/0/N:11,12,13,14,19,20,23,24,21,22,9,10,17,18,15,16,3,4,1,2,7,8,5,6/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2/rA:32ClClClClOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s5;s6;s9;s10s11;s9;s10s13;s5s7;s6s8;s1s15;s2s16;s17;s18;s3s19;s4s20;s7s21;s8s22;s11;s12;s13;s14;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.535274 0.000000 5.580046 13.177328 0.000000 13.177330 5.580047 12.353854 0.000000 3.017852 8.609062 5.963837 10.256175 0.000000 8.609064 3.017851 10.256173 5.963837 5.635630 0.000000 4.082203 9.272058 4.077090 9.531400 2.374711 6.284860 0.000000 9.272060 4.082203 9.531399 4.077090 6.284861 2.374711 6.008240 0.000000 4.445074 7.195195 6.786044 8.962938 1.435289 4.207113 2.768143 4.933195 0.000000 7.195197 4.445073 8.962937 6.786044 4.207113 1.435288 4.933194 2.768144 2.775155 0.000000 5.264022 6.632043 7.389525 8.487645 2.447823 3.734117 3.444926 4.510878 1.407735 2.428472 0.000000 6.632207 5.263814 8.487421 7.389778 3.734125 2.447805 4.510556 3.445343 2.428465 1.407736 1.410998 0.000000 5.263800 6.632194 7.389952 8.487575 2.447795 3.734119 3.445505 4.510682 1.407735 2.428465 2.462899 2.838443 0.000000 6.632034 5.264005 8.487796 7.389699 3.734111 2.447813 4.511002 3.445089 2.428472 1.407734 2.838454 2.462899 1.411000 0.000000 2.817650 9.530096 4.573870 10.473088 1.390012 6.513481 1.348531 6.707393 2.435326 5.086348 3.305846 4.589874 3.306182 4.590121 0.000000 9.530097 2.817650 10.473086 4.573869 6.513481 1.390013 6.707392 1.348530 5.086348 2.435326 4.590059 3.306098 4.589936 3.305930 7.185230 0.000000 1.807606 10.898703 4.095877 11.852755 2.407859 7.888791 2.423666 8.126544 3.725416 6.455164 4.561275 5.910580 4.561387 5.910670 1.422472 8.600951 0.000000 10.898705 1.807605 11.852754 4.095877 7.888791 2.407858 8.126544 2.423667 6.455164 3.725416 5.910620 4.561323 5.910631 4.561338 8.600952 1.422472 10.014007 0.000000 2.788836 11.912679 2.800173 12.308287 3.688593 8.895948 2.818273 8.820862 4.870210 7.482577 5.635247 6.939982 5.635452 6.940151 2.435048 9.459422 1.403866 10.881894 0.000000 11.912681 2.788836 12.308286 2.800174 8.895948 3.688593 8.820862 2.818272 7.482577 4.870210 6.940064 5.635345 6.940069 5.635353 9.459422 2.435048 10.881894 1.403866 11.628189 0.000000 4.093178 11.669371 1.815433 11.453837 4.148680 8.692238 2.410774 8.246986 5.019640 7.343491 5.689809 6.854300 5.690202 6.854628 2.758855 9.055226 2.416398 10.464705 1.413821 11.062592 0.000000 11.669373 4.093179 11.453836 1.815433 8.692238 4.148680 8.246986 2.410774 7.343492 5.019640 6.854499 5.690047 6.854430 5.689965 9.055227 2.758855 10.464705 2.416398 11.062593 1.413822 10.352606 0.000000 4.587001 10.394867 2.800908 10.051492 3.620657 7.457865 1.362167 6.868534 4.130022 6.163650 4.724230 5.741233 4.724775 5.741685 2.345566 7.726654 2.779771 9.124946 2.443646 9.679100 1.406970 8.948250 0.000000 10.394869 4.587001 10.051491 2.800908 7.457866 3.620657 6.868534 1.362167 6.163651 4.130023 5.741534 4.724593 5.741385 4.724414 7.726656 2.345566 9.124946 2.779772 9.679101 2.443646 8.948251 1.406970 7.543185 0.000000 5.048017 7.401246 7.213272 9.133286 2.666007 4.628397 3.580783 5.299822 2.171349 3.429830 1.093673 2.186342 3.446129 3.931896 3.345653 5.426506 4.412522 6.701261 5.434519 7.685817 5.558612 7.562985 4.736030 6.449485 0.000000 7.401511 5.047622 9.132932 7.213722 4.628415 2.665965 5.299349 3.581480 3.429825 2.171343 2.186344 1.093673 3.931885 3.446123 5.426238 3.346081 6.701209 4.412597 7.685696 5.434688 7.562677 5.559031 6.449022 4.736660 2.540029 0.000000 5.047595 7.401493 7.214036 9.133184 2.665947 4.628407 3.581755 5.299538 2.171341 3.429826 3.446123 3.931885 1.093673 2.186347 3.346227 5.426332 4.412712 6.701288 5.434881 7.685835 5.559311 7.562887 4.736981 6.449262 4.336215 5.025381 0.000000 7.401232 5.047986 9.133536 7.213586 4.628390 2.665989 5.300010 3.581058 3.429830 2.171347 3.931896 3.446128 2.186345 1.093673 5.426599 3.345799 6.701340 4.412637 7.685956 5.434711 7.563194 5.558892 6.449723 4.736351 5.025393 4.336214 2.540033 0.000000 2.932799 12.956576 2.952036 13.389867 4.578798 9.938738 3.911134 9.912358 5.849418 8.516644 6.613527 7.951156 6.613644 7.951256 3.434532 10.535891 2.174760 11.958114 1.092862 12.718052 2.190118 12.154780 3.441469 10.770103 6.347051 8.680790 6.347253 8.680942 0.000000 12.956578 2.932800 13.389866 2.952036 9.938738 4.578798 9.912358 3.911134 8.516644 5.849418 7.951178 6.613552 7.951234 6.613620 10.535891 3.434532 11.958115 2.174760 12.718052 1.092862 12.154780 2.190118 10.770103 3.441470 8.680816 6.347084 8.680917 6.347219 13.807352 0.000000 5.679623 10.354351 2.966187 9.437784 4.474254 7.525850 2.100360 6.591825 4.716000 6.346116 5.176545 5.997088 5.177205 5.997659 3.317243 7.595567 3.872855 8.948102 3.446737 9.350841 2.190237 8.489218 1.093643 7.085940 5.245785 6.634983 5.246928 6.635886 4.365072 10.429379 0.000000 10.354353 5.679624 9.437783 2.966187 7.525851 4.474254 6.591825 2.100360 6.346117 4.716001 5.997480 5.176997 5.997269 5.176754 7.595568 3.317243 8.948102 3.872856 9.350841 3.446737 8.489218 2.190237 7.085940 1.093643 6.635599 5.246566 6.635273 5.246148 10.429379 4.365072 6.497850 0.000000 0.3001856 0.0594943 0.0505649 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= 247 247 247 247 247 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 15576 NPrTT= 77552 LenC2= 11444 LenP2D= 34669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.03D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 244 247 248 249 249 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2712.84389108412 -2712.88173638996 -0.037845305837 -2713.04723793965 -0.165501549688 -2712.46355744800 0.583680491649 -2713.09206425708 -0.628506809083 -2713.15149014941 -0.059425892333 -2713.15287639873 -0.001386249318 -2713.15307416601 -0.000197767282 -2713.15309271658 -0.000018550567 -2713.15322551155 -0.000132794969 -2713.15322566204 -0.000000150491 -2713.15322580283 -0.000000140793 -2713.15322615802 -0.000000355183 -2713.15322616908 -0.000000011065 -2713.15322616966 -0.000000000575 -2713.15322616997 -0.000000000316 -2713.15322617001 -0.000000000034 -2713.15322617 17 2.705861793309e+03 -1.114180664495e+04 3.356054331071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306654. IVT= 271478 IEndB= 271478 NGot= 4160749568 MDV= 3294511555 LenX= 3294511555 LenY= 3294428170 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80902351e-04 -7.22505180e-01 -5.20749609e-05 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 17 17 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.021141794 0.034466091 0.000003779 0.021159074 0.034492134 0.000017185 -0.018184078 -0.041019846 0.000064739 0.018178527 -0.041020252 -0.000067157 -0.048306000 0.013292258 -0.000107070 0.048320326 0.013286296 0.000044212 -0.012185609 -0.007223776 -0.000054823 0.012199498 -0.007223355 0.000046894 0.037511248 -0.000288490 -0.000039642 -0.037438746 -0.000314272 0.000010503 -0.002442605 0.002648664 -0.009186984 0.002390067 0.002658475 -0.009125844 -0.002378216 0.002667981 0.009244195 0.002323642 0.002643503 0.009258264 0.038484185 0.012123694 0.000107365 -0.038515644 0.012201795 -0.000136414 -0.006292164 -0.021632217 -0.000007338 0.006292852 -0.021741375 0.000022629 -0.018633955 -0.000291527 -0.000000823 0.018681836 -0.000291911 -0.000001391 0.009570527 0.025131462 -0.000026056 -0.009467602 0.025179724 0.000037486 0.027219723 -0.012506172 -0.000023306 -0.027294488 -0.012536880 0.000009300 -0.004362950 -0.000426476 -0.003842091 0.004390565 -0.000421900 -0.003901300 -0.004363858 -0.000429152 0.003819357 0.004364095 -0.000424899 0.003837740 -0.004604884 0.000890659 0.000003229 0.004532751 0.000895661 -0.000001935 0.001663162 -0.007394199 -0.000003183 -0.001669484 -0.007391697 -0.000001520 0.048320326 0.015955093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2713.18794960032 -2713.18797547772 -0.000025877399 -2713.18797363604 0.000001841681 -2713.18797599473 -0.000002358697 -2713.18797607232 -0.000000077587 -2713.18797608414 -0.000000011821 -2713.18797608570 -0.000000001561 -2713.18797608574 -0.000000000035 -2713.18797608573 0.000000000012 -2713.18797609 9 2.704016586485e+03 -1.097448310066e+04 3.273471559733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306654. IVT= 271478 IEndB= 271478 NGot= 4160749568 MDV= 3294511555 LenX= 3294511555 LenY= 3294428170 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74385 1.22399 0.97498 1.00965 1.09529 0.92352 1.79951 1.78521 1.80238 0.22728 0.22856 0.22769 0.88549 0.70146 0.91488 0.87457 0.61897 0.96421 0.74385 1.22399 0.97498 1.00965 1.09529 0.92352 1.79951 1.78521 1.80238 0.22728 0.22856 0.22769 0.88549 0.70146 0.91488 0.87456 0.61898 0.96421 0.74384 1.22401 0.97477 1.01010 1.09121 0.93084 1.79662 1.78798 1.80271 0.22763 0.22835 0.22775 0.84695 0.73658 0.91809 0.84109 0.67267 0.97519 0.74384 1.22401 0.97477 1.01010 1.09121 0.93084 1.79662 1.78797 1.80271 0.22763 0.22835 0.22775 0.84695 0.73658 0.91809 0.84110 0.67266 0.97519 1.13228 0.85939 0.94059 0.91192 1.00783 1.13480 1.30785 0.19557 0.33516 0.46518 1.13228 0.85939 0.94059 0.91192 1.00784 1.13479 1.30785 0.19557 0.33516 0.46518 1.15969 0.83037 0.88458 0.72642 1.15339 0.92151 0.87203 0.29429 -0.13353 0.30268 1.15969 0.83037 0.88458 0.72642 1.15339 0.92151 0.87203 0.29429 -0.13353 0.30268 1.17445 0.81398 0.77423 0.33824 0.72527 0.84104 0.96082 -0.08409 0.18817 -0.15416 1.17445 0.81398 0.77423 0.33824 0.72527 0.84104 0.96082 -0.08410 0.18817 -0.15416 1.17437 0.81408 0.75367 0.54266 0.92036 0.76970 0.93135 0.06524 0.23578 0.12632 1.17437 0.81408 0.75367 0.54268 0.92036 0.76970 0.93135 0.06524 0.23578 0.12635 1.17437 0.81408 0.75367 0.54268 0.92036 0.76970 0.93135 0.06524 0.23578 0.12635 1.17437 0.81408 0.75367 0.54266 0.92036 0.76970 0.93135 0.06524 0.23578 0.12633 1.17437 0.81410 0.78026 0.22611 0.88233 0.82586 0.83091 0.02620 0.04604 0.18612 1.17437 0.81410 0.78026 0.22611 0.88234 0.82586 0.83091 0.02620 0.04604 0.18612 1.17443 0.81396 0.74057 0.70219 0.89354 0.81359 0.85142 0.02282 -0.03452 0.25674 1.17443 0.81396 0.74057 0.70219 0.89353 0.81360 0.85142 0.02282 -0.03452 0.25674 1.17439 0.81409 0.75869 0.47818 0.96164 0.89039 0.76300 0.15722 -0.15451 0.20573 1.17439 0.81409 0.75869 0.47818 0.96164 0.89039 0.76300 0.15722 -0.15451 0.20573 1.17447 0.81400 0.74908 0.64446 0.88886 0.81726 0.84412 -0.03927 -0.09075 0.25988 1.17447 0.81400 0.74908 0.64446 0.88887 0.81726 0.84412 -0.03927 -0.09075 0.25988 1.17439 0.81415 0.76584 0.49899 0.89828 0.92222 0.77244 0.12125 0.17571 0.20385 1.17439 0.81415 0.76584 0.49899 0.89828 0.92222 0.77244 0.12125 0.17571 0.20385 0.51096 0.23520 0.51096 0.23520 0.51096 0.23520 0.51096 0.23520 0.50550 0.20501 0.50550 0.20501 0.51088 0.21628 0.51088 0.21628 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 31 32 Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C C C H H H H H H H H -0.001514 -0.001514 -0.036383 -0.036383 -0.290562 -0.290562 -0.011413 -0.011412 0.422054 0.422054 -0.333527 -0.333573 -0.333580 -0.333534 0.207694 0.207693 -0.234748 -0.234748 -0.048821 -0.048821 -0.062106 -0.062106 -0.347123 -0.347123 0.253840 0.253844 0.253846 0.253843 0.289499 0.289499 0.272842 0.272842 0.00000 -3.49139941e-06 -4.42838502e-01 -5.18425957e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -1.1256 -0.0001 1.1256 -159.9047 -173.0726 -157.2375 -0.0001 0.0003 -0.0004 3.5003 -9.6677 6.1674 -0.0001 0.0003 -0.0004 -0.0039 34.4185 0.0243 -0.0017 18.3880 0.0059 -0.0011 33.0399 0.0057 0.0081 -19280.8921 -3810.7259 -382.8430 0.0742 -0.0036 0.1041 -0.1730 0.1459 -0.1765 -4298.2086 -3465.3583 -709.5943 -0.0835 0.0589 0.0318 0 -2713.1879761 6.996E-9 7.583E-5 2.6023507,-7.1876933,4.5853425,-0.0001083,0.0002144,-0.0003122 C01 [X(C16H8Cl4N2O2)] -0.0000035 -0.4428385 -0.0000518 @ 0.000039291 -0.000077101 -0.000001672 -0.000039257 -0.000077113 0.000001645 0.000068053 0.000116959 0.000000780 -0.000068108 0.000117083 -0.000000840 -0.000182862 0.000089843 -0.000004270 0.000182975 0.000089635 0.000005669 0.000185153 -0.000051151 -0.000005148 -0.000185370 -0.000051473 0.000004982 0.000235318 -0.000040304 -0.000002934 -0.000235267 -0.000040367 0.000002592 -0.000062135 -0.000003147 -0.000007982 0.000065528 -0.000002983 -0.000008602 -0.000065893 -0.000002760 0.000008697 0.000062331 -0.000002862 0.000008129 -0.000103586 0.000018729 0.000025033 0.000103828 0.000019392 -0.000026888 -0.000040466 0.000162934 -0.000005411 0.000040224 0.000162746 0.000005782 0.000020134 0.000020922 -0.000000349 -0.000019854 0.000020906 0.000000443 -0.000109795 -0.000211771 -0.000000368 0.000109929 -0.000211872 0.000000101 -0.000081727 -0.000022777 -0.000006538 0.000081679 -0.000022706 0.000007720 0.000002150 0.000005765 -0.000009484 -0.000001889 0.000005785 -0.000009916 0.000001940 0.000005792 0.000009734 -0.000002147 0.000005803 0.000009432 -0.000015527 -0.000004113 0.000000152 0.000015348 -0.000004085 -0.000000176 0.000026929 -0.000007839 0.000001713 -0.000026926 -0.000007870 -0.000002024 393.9953999999998 AuxInfo=1/0/N:11,12,13,14,19,20,23,24,21,22,9,10,17,18,15,16,3,4,1,2,7,8,5,6/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2/rA:32ClClClClOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s5;s6;s9;s10s11;s9;s10s13;s5s7;s6s8;s1s15;s2s16;s17;s18;s3s19;s4s20;s7s21;s8s22;s11;s12;s13;s14;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000005382 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H8Cl4N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 393.9953999999998 0 1 AuxInfo=1/0/N:11,12,13,14,19,20,23,24,21,22,9,10,17,18,15,16,3,4,1,2,7,8,5,6/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2/rA:32ClClClClOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s5;s6;s9;s10s11;s9;s10s13;s5s7;s6s8;s1s15;s2s16;s17;s18;s3s19;s4s20;s7s21;s8s22;s11;s12;s13;s14;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3568.inp" -scrdir="/scratch/" chk=000005382-Freq.chk nprocshared=8 mem=31GB #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 000005382 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 35 35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000236 0.000076 0.001374 0.000557 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.487784e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2283.8070808579 288 656 288 101 101 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 32 32 32 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 0 0 393.9953999999998 AuxInfo=1/0/N:11,12,13,14,19,20,23,24,21,22,9,10,17,18,15,16,3,4,1,2,7,8,5,6/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2/rA:32ClClClClOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s5;s6;s9;s10s11;s9;s10s13;s5s7;s6s8;s1s15;s2s16;s17;s18;s3s19;s4s20;s7s21;s8s22;s11;s12;s13;s14;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.535273 0.000000 5.580046 13.177327 0.000000 13.177329 5.580047 12.353853 0.000000 3.017852 8.609062 5.963836 10.256174 0.000000 8.609063 3.017850 10.256173 5.963837 5.635630 0.000000 4.082203 9.272058 4.077089 9.531400 2.374711 6.284860 0.000000 9.272059 4.082203 9.531398 4.077090 6.284860 2.374711 6.008240 0.000000 4.445073 7.195195 6.786043 8.962938 1.435288 4.207113 2.768143 4.933195 0.000000 7.195197 4.445072 8.962936 6.786044 4.207113 1.435288 4.933195 2.768143 2.775155 0.000000 5.264021 6.632043 7.389524 8.487644 2.447823 3.734116 3.444927 4.510877 1.407735 2.428471 0.000000 6.632206 5.263814 8.487421 7.389778 3.734125 2.447805 4.510557 3.445343 2.428465 1.407736 1.410998 0.000000 5.263800 6.632194 7.389951 8.487574 2.447795 3.734119 3.445505 4.510682 1.407735 2.428465 2.462899 2.838443 0.000000 6.632034 5.264005 8.487795 7.389699 3.734111 2.447813 4.511002 3.445089 2.428472 1.407734 2.838453 2.462899 1.410999 0.000000 2.817650 9.530096 4.573869 10.473088 1.390012 6.513481 1.348531 6.707393 2.435326 5.086348 3.305846 4.589874 3.306183 4.590121 0.000000 9.530097 2.817650 10.473086 4.573869 6.513481 1.390014 6.707393 1.348530 5.086349 2.435327 4.590060 3.306098 4.589937 3.305931 7.185230 0.000000 1.807605 10.898703 4.095876 11.852754 2.407859 7.888791 2.423666 8.126544 3.725415 6.455164 4.561275 5.910580 4.561387 5.910670 1.422472 8.600952 0.000000 10.898704 1.807605 11.852753 4.095877 7.888791 2.407858 8.126544 2.423667 6.455164 3.725415 5.910619 4.561322 5.910630 4.561338 8.600951 1.422472 10.014007 0.000000 2.788836 11.912679 2.800173 12.308287 3.688593 8.895948 2.818272 8.820862 4.870210 7.482577 5.635247 6.939982 5.635452 6.940151 2.435048 9.459422 1.403866 10.881893 0.000000 11.912680 2.788837 12.308285 2.800173 8.895948 3.688593 8.820862 2.818272 7.482578 4.870209 6.940064 5.635345 6.940069 5.635353 9.459422 2.435047 10.881894 1.403866 11.628189 0.000000 4.093178 11.669372 1.815432 11.453837 4.148680 8.692238 2.410775 8.246986 5.019640 7.343492 5.689810 6.854300 5.690203 6.854629 2.758856 9.055227 2.416398 10.464705 1.413822 11.062593 0.000000 11.669372 4.093178 11.453836 1.815434 8.692238 4.148679 8.246986 2.410774 7.343492 5.019640 6.854498 5.690046 6.854429 5.689964 9.055227 2.758854 10.464705 2.416398 11.062592 1.413821 10.352606 0.000000 4.587000 10.394867 2.800907 10.051492 3.620657 7.457865 1.362167 6.868534 4.130022 6.163650 4.724230 5.741233 4.724776 5.741684 2.345566 7.726655 2.779771 9.124946 2.443646 9.679100 1.406970 8.948250 0.000000 10.394868 4.587001 10.051491 2.800908 7.457865 3.620657 6.868535 1.362166 6.163651 4.130022 5.741533 4.724592 5.741385 4.724413 7.726655 2.345565 9.124946 2.779772 9.679101 2.443646 8.948251 1.406969 7.543185 0.000000 5.048017 7.401246 7.213272 9.133286 2.666007 4.628397 3.580784 5.299822 2.171350 3.429830 1.093674 2.186342 3.446129 3.931896 3.345654 5.426506 4.412523 6.701261 5.434520 7.685817 5.558613 7.562985 4.736030 6.449485 0.000000 7.401511 5.047623 9.132931 7.213722 4.628415 2.665965 5.299349 3.581481 3.429826 2.171343 2.186344 1.093673 3.931885 3.446123 5.426238 3.346081 6.701208 4.412597 7.685696 5.434688 7.562677 5.559031 6.449022 4.736660 2.540028 0.000000 5.047594 7.401493 7.214035 9.133184 2.665946 4.628407 3.581755 5.299538 2.171340 3.429826 3.446122 3.931884 1.093673 2.186346 3.346226 5.426332 4.412712 6.701288 5.434881 7.685836 5.559312 7.562887 4.736982 6.449262 4.336215 5.025381 0.000000 7.401232 5.047986 9.133536 7.213586 4.628390 2.665989 5.300010 3.581058 3.429831 2.171347 3.931896 3.446128 2.186345 1.093674 5.426599 3.345799 6.701341 4.412636 7.685957 5.434711 7.563195 5.558891 6.449723 4.736351 5.025393 4.336215 2.540034 0.000000 2.932798 12.956576 2.952036 13.389866 4.578798 9.938738 3.911134 9.912358 5.849418 8.516644 6.613527 7.951156 6.613644 7.951255 3.434532 10.535891 2.174760 11.958114 1.092861 12.718051 2.190118 12.154780 3.441469 10.770103 6.347052 8.680790 6.347252 8.680942 0.000000 12.956577 2.932800 13.389865 2.952036 9.938738 4.578798 9.912358 3.911134 8.516644 5.849418 7.951177 6.613552 7.951233 6.613620 10.535891 3.434531 11.958114 2.174761 12.718052 1.092862 12.154780 2.190118 10.770102 3.441469 8.680815 6.347084 8.680917 6.347219 13.807351 0.000000 5.679623 10.354350 2.966187 9.437783 4.474254 7.525850 2.100360 6.591824 4.716000 6.346116 5.176545 5.997087 5.177205 5.997659 3.317244 7.595567 3.872856 8.948101 3.446737 9.350840 2.190238 8.489217 1.093643 7.085939 5.245786 6.634983 5.246928 6.635887 4.365072 10.429378 0.000000 10.354352 5.679623 9.437783 2.966187 7.525851 4.474254 6.591826 2.100360 6.346117 4.716000 5.997480 5.176996 5.997269 5.176753 7.595568 3.317242 8.948102 3.872856 9.350841 3.446736 8.489219 2.190236 7.085940 1.093643 6.635599 5.246566 6.635273 5.246148 10.429379 4.365071 6.497850 0.000000 C16H8Cl4N2O2 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 0 0 393.9953999999998 AuxInfo=1/0/N:11,12,13,14,19,20,23,24,21,22,9,10,17,18,15,16,3,4,1,2,7,8,5,6/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2/rA:32ClClClClOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s5;s6;s9;s10s11;s9;s10s13;s5s7;s6s8;s1s15;s2s16;s17;s18;s3s19;s4s20;s7s21;s8s22;s11;s12;s13;s14;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3001856 0.0594943 0.0505649 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= 15576 NPrTT= 77552 LenC2= 11444 LenP2D= 34669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.03D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 244 247 248 249 249 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2712.91100877376 -2712.89001390048 0.020994873283 -2713.03866796348 -0.148654062998 -2712.72232696200 0.316341001477 -2713.16649696485 -0.444170002846 -2713.18540916147 -0.018912196621 -2713.18734989762 -0.001940736152 -2713.18768610065 -0.000336203028 -2713.18769556190 -0.000009461249 -2713.18797529087 -0.000279728967 -2713.18797517167 0.000000119193 -2713.18797563730 -0.000000465629 -2713.18797607124 -0.000000433938 -2713.18797608136 -0.000000010117 -2713.18797608560 -0.000000004240 -2713.18797608574 -0.000000000142 -2713.18797608567 0.000000000064 -2713.18797609 17 2.704016594427e+03 -1.097448332607e+04 3.273471674697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878307118. IVT= 271942 IEndB= 271942 NGot= 4160749568 MDV= 3294511091 LenX= 3294511091 LenY= 3294427706 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= 41616 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160748956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878045192. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.91D-14 1.01D-09 XBig12= 6.04D+02 1.01D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.91D-14 1.01D-09 XBig12= 2.13D+02 2.52D+00. 96 vectors produced by pass 2 Test12= 1.91D-14 1.01D-09 XBig12= 2.02D+00 2.30D-01. 96 vectors produced by pass 3 Test12= 1.91D-14 1.01D-09 XBig12= 4.84D-03 7.88D-03. 93 vectors produced by pass 4 Test12= 1.91D-14 1.01D-09 XBig12= 1.98D-06 1.48D-04. 30 vectors produced by pass 5 Test12= 1.91D-14 1.01D-09 XBig12= 3.42D-10 2.04D-06. 3 vectors produced by pass 6 Test12= 1.91D-14 1.01D-09 XBig12= 9.01D-14 2.63D-08. 1 vectors produced by pass 7 Test12= 1.91D-14 1.01D-09 XBig12= 2.57D-16 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 511 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.311 0.000 266.738 0.015 -0.017 121.673 542.691 0.000 549.102 0.043 -0.041 227.514 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2321S 2017-04-14T04:33:58.000+02:00 -100.72508 -100.72508 -100.72465 -100.72465 -18.82633 -18.82633 -14.03557 -14.03557 -10.03059 -10.03059 -9.99837 -9.99837 -9.99281 -9.99281 -9.98442 -9.98440 -9.97239 -9.97239 -9.96132 -9.96132 -9.92990 -9.92986 -9.92957 -9.92957 -9.20394 -9.20394 -9.20340 -9.20340 -7.02997 -7.02997 -7.02962 -7.02962 -7.01578 -7.01578 -7.01553 -7.01553 -7.01542 -7.01542 -7.01461 -7.01461 -1.01767 -1.01725 -0.90464 -0.90433 -0.82053 -0.82039 -0.81369 -0.81143 -0.79883 -0.73551 -0.73550 -0.72565 -0.70479 -0.70377 -0.68019 -0.63092 -0.61107 -0.59315 -0.58351 -0.58291 -0.56189 -0.52826 -0.51984 -0.49863 -0.49839 -0.46195 -0.45821 -0.45626 -0.43113 -0.42980 -0.42070 -0.41905 -0.41415 -0.41212 -0.40458 -0.40318 -0.40019 -0.38880 -0.38121 -0.36139 -0.35911 -0.35694 -0.34708 -0.33530 -0.32782 -0.32671 -0.31835 -0.29715 -0.29568 -0.29535 -0.29411 -0.28602 -0.28483 -0.26517 -0.26505 -0.24883 -0.24806 -0.24557 -0.23046 -0.22738 -0.22654 -0.09133 -0.09076 -0.06983 -0.06830 -0.05771 -0.05624 -0.05009 -0.04673 -0.01740 -0.01682 0.04894 0.05710 0.05748 0.05766 0.07399 0.09404 0.11354 0.11588 0.11948 0.12532 0.13143 0.13319 0.13636 0.14464 0.14895 0.17079 0.17287 0.17841 0.19937 0.20687 0.21665 0.22298 0.23453 0.23803 0.23993 0.24771 0.25956 0.26277 0.27416 0.27931 0.28267 0.28269 0.28855 0.29083 0.29699 0.30454 0.30674 0.31415 0.32094 0.32308 0.32978 0.33820 0.34786 0.35278 0.35400 0.35519 0.35532 0.35929 0.36221 0.36843 0.37214 0.37737 0.38571 0.38625 0.39211 0.39334 0.40394 0.40442 0.41012 0.42995 0.44862 0.44880 0.44898 0.46523 0.47654 0.47926 0.48659 0.48891 0.50528 0.50767 0.52414 0.52533 0.54246 0.56062 0.56800 0.57880 0.60525 0.60750 0.60985 0.61718 0.62394 0.63057 0.64866 0.65009 0.65064 0.66466 0.66504 0.66626 0.68654 0.68737 0.68775 0.69221 0.69764 0.70766 0.72306 0.73543 0.73589 0.74717 0.75097 0.78975 0.81070 0.82686 0.86473 0.87014 0.88249 0.88279 0.88775 0.89286 0.93368 0.93565 0.94492 0.94504 0.95098 0.95947 0.98076 0.99608 1.00759 1.02300 1.03428 1.03929 1.07191 1.13272 1.13556 1.15804 1.17480 1.19767 1.22113 1.25698 1.27333 1.30352 1.30550 1.33863 1.42242 1.45469 1.47599 1.76682 1.81780 5.85132 5.85159 5.86165 5.86179 5.88100 5.88130 5.88484 5.88513 5.89017 5.89111 5.89491 5.89526 8.76164 8.77466 8.84974 8.85207 22.23006 22.25364 22.29593 22.44366 22.44402 22.48418 22.54976 22.55283 22.55804 22.59658 22.59947 22.60427 22.67043 22.69429 22.69758 22.75415 31.49967 31.50921 41.54587 41.56369 217.65675 217.67090 217.76358 217.76597 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 31 32 Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C C C H H H H H H H H -0.001514 -0.001513 -0.036382 -0.036383 -0.290562 -0.290562 -0.011413 -0.011412 0.422053 0.422053 -0.333527 -0.333572 -0.333579 -0.333534 0.207694 0.207694 -0.234748 -0.234748 -0.048820 -0.048821 -0.062107 -0.062105 -0.347122 -0.347123 0.253840 0.253843 0.253846 0.253842 0.289499 0.289499 0.272842 0.272843 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 22 23 24 Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C C C -0.001514 -0.001513 -0.036382 -0.036383 -0.290562 -0.290562 -0.011413 -0.011412 0.422053 0.422053 -0.079687 -0.079729 -0.079733 -0.079692 0.207694 0.207694 -0.234748 -0.234748 0.240679 0.240678 -0.062107 -0.062105 -0.074280 -0.074280 0.00000 -2.20058488e-06 4.42843362e-01 -5.18925428e-05 3.33310911e+02 -3.10795523e-05 2.66737673e+02 1.45977591e-02 -1.73517233e-02 1.21673389e+02 -34.2537 -10.4599 -3.7657 -0.0033 -0.0028 -0.0022 3.1600 5.4855 17.1144 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.2487 -10.2016 17.1144 20.5945 34.9608 52.7059 84.7798 91.4472 112.5685 139.3360 161.0118 161.1756 164.6554 199.4150 217.1101 297.4079 311.2330 327.8474 346.4437 362.5693 363.5847 378.1103 408.6164 414.0055 414.8326 422.2146 449.2298 450.1947 490.7058 494.9834 546.1553 546.4877 602.5047 623.8543 627.6802 644.1716 659.1816 692.8454 725.8597 725.9375 739.0946 762.5849 801.6225 816.5942 848.2345 866.0533 875.3393 878.0941 878.1912 893.9494 894.2393 949.5565 960.7636 1002.8621 1010.0101 1010.9521 1094.7888 1095.6927 1096.9019 1147.4382 1154.9015 1188.1825 1223.0364 1224.7186 1247.1658 1257.1830 1282.1071 1329.0632 1329.4888 1359.0174 1359.9971 1378.0194 1401.9699 1407.4045 1412.4402 1479.7326 1533.6667 1533.9783 1555.9014 1557.1186 1608.1008 1608.4395 3160.9346 3161.1501 3166.8299 3166.8737 3178.0502 3181.9869 3183.5731 3183.5743 3.9152 17.0570 13.7873 10.6744 9.0454 14.1197 8.9607 8.4712 25.4093 9.0205 6.6215 6.6509 18.6750 13.8452 10.9426 8.5038 9.8709 7.8056 10.1986 10.9822 8.9655 14.8731 11.3864 2.9332 8.5471 5.1604 4.7668 4.8274 3.6139 6.9176 4.0191 4.0214 8.8758 10.1942 7.2401 5.5233 6.1500 5.9158 7.1116 7.0940 5.5435 7.5321 6.7472 1.2458 1.9683 6.8116 6.3335 1.4222 1.4206 1.3725 1.3725 1.3873 1.3626 3.0043 5.7134 6.1234 2.3319 2.3458 1.2672 2.4791 1.2766 3.3997 1.7848 1.8707 4.5428 4.7625 1.2546 5.9016 5.9119 3.4995 3.3948 8.3585 3.6012 2.5811 2.7450 2.6092 9.3005 9.2065 7.6248 7.6346 8.2678 6.6736 1.0892 1.0888 1.0934 1.0934 1.0978 1.0985 1.0942 1.0942 0.0027 0.0010 0.0024 0.0027 0.0065 0.0231 0.0379 0.0417 0.1897 0.1032 0.1011 0.1018 0.2983 0.3244 0.3039 0.4432 0.5633 0.4943 0.7212 0.8506 0.6983 1.2528 1.1201 0.2962 0.8666 0.5420 0.5668 0.5765 0.5127 0.9986 0.7063 0.7076 1.8984 2.3376 1.6806 1.3504 1.5745 1.6732 2.2076 2.2026 1.7841 2.5807 2.5545 0.4895 0.8344 3.0102 2.8592 0.6461 0.6455 0.6462 0.6467 0.7370 0.7411 1.7802 3.4340 3.6872 1.6467 1.6593 0.8983 1.9231 1.0032 2.8278 1.5729 1.6532 4.1631 4.4349 1.2150 6.1420 6.1567 3.8081 3.6995 9.3516 4.1704 3.0122 3.2265 3.3661 12.8890 12.7640 10.8754 10.9063 12.5971 10.1723 6.4122 6.4104 6.4605 6.4608 6.5328 6.5529 6.5340 6.5340 0.0621 0.0000 0.0177 0.0812 0.0000 0.0020 0.0829 0.0000 0.5525 1.0794 0.3883 0.0000 2.1967 0.3845 0.0318 7.7883 10.0321 0.0000 0.8673 3.5016 7.2125 0.0000 2.6915 0.0000 7.8969 0.0000 0.8913 0.0000 26.4935 0.9824 0.0000 7.6237 25.0852 2.1738 0.0000 0.8853 0.0014 45.8770 0.0000 28.0397 1.6105 5.6400 101.5864 0.1595 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