Gaussian 09 GINC-KIMIK2070 CBGUSER 000259418 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 273.11679999999984 0 1 AuxInfo=1/0/N:14,13,12,9,15,16,10,11,6,17,7,8,5,2,1,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:28ClClSNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s3;s1s5;s5;s7;s7;s8;s9;s12s13;s10;s11;s2s15s16;s6;s6;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14430.inp" -scrdir="/scratch/" chk=000259418.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 32 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 34.9688527 31.9720718 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 3 0 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 (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 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 8 17 6 7 5 6 20 8 9 18 19 10 11 12 13 21 15 22 16 23 14 24 14 25 26 17 27 17 28 1.7252 1.7259 1.8481 1.7601 1.4165 1.4564 1.0267 1.4145 1.4143 1.1111 1.1161 1.3975 1.3976 1.3955 1.3922 1.0891 1.3984 1.0917 1.3987 1.093 1.3955 1.0914 1.4008 1.0908 1.0874 1.3978 1.0896 1.3973 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 6 4 4 8 3 3 3 4 4 18 3 3 10 1 1 5 5 5 13 7 7 15 7 7 16 8 8 14 9 9 14 12 12 13 10 10 17 11 11 17 2 2 15 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 6 20 20 8 9 9 4 18 19 18 19 19 10 11 11 5 12 12 13 21 21 15 22 22 16 23 23 14 24 24 14 25 25 13 26 26 17 27 27 17 28 28 15 16 16 103.7155 119.9651 115.9612 113.1439 120.7424 121.3654 117.7104 111.961 110.1909 104.8253 112.3331 109.2128 107.9636 118.9046 119.3876 121.6337 120.3187 118.0374 121.6439 120.4849 119.7543 119.7595 119.3772 120.7744 119.8476 119.3477 120.8504 119.8015 119.6552 119.8712 120.4732 120.8528 119.5086 119.6386 119.6468 120.1305 120.2227 118.6209 120.7206 120.6584 118.6449 120.6198 120.7352 118.7809 118.8449 122.3743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 6 20 20 5 5 5 20 20 20 4 4 9 9 4 4 8 8 3 3 11 11 3 3 10 10 1 1 5 5 5 5 21 21 7 7 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 27 27 11 11 28 28 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 13 13 13 13 15 15 15 15 16 16 16 16 6 6 6 7 7 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 4 18 19 10 11 8 9 8 9 3 18 19 3 18 19 1 12 1 12 13 21 13 21 15 22 15 22 16 23 16 23 14 24 14 24 14 25 14 25 17 27 17 27 17 28 17 28 13 26 13 26 12 26 12 26 2 16 2 16 2 15 2 15 80.6743 -45.117 -161.0462 95.3827 -87.6969 154.6979 -30.3154 12.9478 -172.0655 -86.3491 38.2605 158.0127 56.3977 -178.9926 -59.2404 -5.7617 174.2221 179.0731 -0.9431 -174.609 4.9616 0.5243 -179.9051 177.138 -2.5331 0.2896 -179.3815 -177.2357 2.9967 -0.4022 179.8302 -179.1717 0.6037 0.8442 -179.3804 -0.0185 179.9647 -179.5891 0.3941 0.0306 -179.8538 179.7048 -0.1796 0.1901 -179.695 179.9602 0.0751 -0.3062 179.7571 179.9198 -0.0169 -0.0996 179.837 179.9172 -0.1461 179.7492 -0.2402 -0.3663 179.6442 -179.8606 0.1288 0.0243 -179.9863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 45537 LenC2= 8281 LenP2D= 26403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.28D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00580 0.00802 0.00899 0.01583 0.01910 0.01941 0.01997 0.02054 0.02086 0.02097 0.02107 0.02109 0.02114 0.02118 0.02121 0.02125 0.02137 0.02145 0.02152 0.02173 0.02206 0.02260 0.06566 0.07022 0.10943 0.13420 0.14964 0.15844 0.15977 0.15993 0.16002 0.16006 0.16015 0.16028 0.16177 0.16744 0.20073 0.21532 0.22032 0.22071 0.22565 0.23041 0.23836 0.24388 0.24985 0.25014 0.25285 0.27558 0.29393 0.30343 0.32155 0.32563 0.32873 0.33555 0.34511 0.34649 0.34676 0.34731 0.34816 0.34908 0.35137 0.35369 0.39891 0.40951 0.41706 0.41894 0.42223 0.43473 0.43668 0.45191 0.45855 0.46038 0.46079 0.46173 0.46602 0.47174 0.51410 RFO step: Lambda=-4.19368131D-08. 1 2 3 0.00150088 0.00000108 0.00000000 0.00000060 0.00000008 0.00000008 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 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 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 3.47692 3.44763 3.74318 3.47118 2.64879 2.68995 1.93249 2.69157 2.69175 2.08164 2.07731 2.67949 2.67910 2.64884 2.66377 2.06609 2.67237 2.07006 2.66987 2.06796 2.67439 2.06730 2.67097 2.06968 2.06753 2.66133 2.06689 2.66338 2.06692 1.77679 2.18806 2.01850 2.06046 2.09877 2.14627 2.03801 2.01868 1.82202 1.80102 1.97022 1.91937 1.92312 2.11582 2.08053 2.08608 2.06499 2.07169 2.14651 2.10890 2.08856 2.08550 2.10321 2.09599 2.08364 2.10271 2.08818 2.09220 2.08000 2.09090 2.11228 2.11159 2.07714 2.09440 2.08124 2.09170 2.11022 2.07306 2.10532 2.10459 2.07435 2.10444 2.10432 2.07826 2.07831 2.12661 1.87768 -0.29808 -2.30902 1.03949 -2.14395 3.11350 -0.04649 0.16882 -2.99117 -1.38837 0.70852 2.86400 1.55203 -2.63427 -0.47879 -0.02929 3.11259 3.12959 -0.01172 -3.10662 0.05825 0.01717 -3.10114 3.12282 0.00982 0.02320 -3.08979 -3.10302 0.05323 -0.00255 -3.12949 3.14144 0.00192 -0.00043 -3.13996 -0.01090 3.14143 3.10746 -0.02339 -0.02406 3.13961 3.08914 -0.03038 -0.01660 3.13839 3.11031 -0.01789 0.00739 -3.14067 -3.13629 -0.00117 -0.00183 -3.13689 3.12892 -0.00614 -3.13299 0.00445 -0.01346 3.12398 -3.12999 0.01576 -0.00178 -3.13922 0.00002 0.00003 0.00004 0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00007 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00012 0.00003 0.00002 -0.00004 0.00000 0.00000 -0.00005 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00008 0.00004 -0.00002 0.00005 -0.00007 0.00003 0.00047 -0.00005 -0.00018 -0.00021 -0.00005 0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00005 -0.00004 0.00003 -0.00005 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00004 -0.00001 0.00005 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00089 -0.00089 -0.00081 -0.00031 -0.00043 0.00040 0.00049 0.00070 0.00079 -0.00034 -0.00021 -0.00038 -0.00064 -0.00051 -0.00067 0.00000 0.00010 -0.00008 0.00002 -0.00002 -0.00007 0.00007 0.00002 0.00005 -0.00020 0.00017 -0.00008 0.00005 0.00008 -0.00006 -0.00003 -0.00003 0.00007 -0.00013 -0.00003 -0.00003 -0.00001 0.00001 0.00003 -0.00019 -0.00016 0.00005 0.00008 -0.00002 0.00007 -0.00005 0.00004 0.00016 0.00004 0.00006 -0.00006 -0.00008 0.00004 -0.00010 0.00003 0.00005 0.00012 0.00002 0.00009 0.00005 -0.00001 -0.00003 -0.00010 0.00007 0.00008 0.00020 0.00005 0.00010 0.00007 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00008 -0.00005 -0.00001 0.00002 -0.00002 0.00003 -0.00019 -0.00004 0.00008 0.00006 0.00004 0.00006 -0.00008 0.00002 -0.00004 0.00001 0.00003 0.00000 0.00005 -0.00005 -0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00004 -0.00004 0.00000 0.00005 0.00004 0.00006 0.00011 -0.00064 -0.00079 -0.00021 -0.00041 0.00056 0.00036 0.00048 0.00031 0.00047 -0.00032 -0.00048 -0.00032 -0.00016 -0.00018 0.00002 0.00000 0.00013 0.00012 -0.00007 -0.00008 -0.00035 -0.00002 -0.00021 0.00013 0.00017 0.00011 0.00003 -0.00003 0.00011 0.00001 0.00013 0.00003 -0.00001 0.00003 0.00001 0.00004 0.00025 0.00020 -0.00008 -0.00013 0.00010 -0.00005 0.00016 0.00001 -0.00020 -0.00008 -0.00010 0.00002 0.00014 0.00002 0.00011 -0.00001 -0.00005 -0.00011 -0.00001 -0.00006 -0.00012 -0.00006 0.00003 0.00009 0.00007 0.00012 0.00031 0.00008 0.00012 0.00003 0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00002 0.00004 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00007 -0.00004 -0.00007 0.00004 -0.00005 0.00001 0.00050 -0.00024 -0.00022 -0.00012 0.00001 0.00005 0.00008 -0.00010 0.00001 -0.00005 0.00006 -0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00005 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00005 -0.00001 0.00006 0.00003 -0.00006 0.00003 0.00002 0.00002 -0.00004 -0.00005 -0.00001 0.00005 -0.00006 0.00003 0.00003 -0.00084 -0.00083 -0.00071 -0.00096 -0.00121 0.00020 0.00008 0.00127 0.00115 0.00014 0.00010 0.00009 -0.00095 -0.00099 -0.00100 -0.00016 -0.00008 -0.00006 0.00002 0.00011 0.00005 0.00000 -0.00006 -0.00030 -0.00022 -0.00004 0.00004 0.00022 0.00019 -0.00003 -0.00006 0.00008 0.00008 0.00000 -0.00001 -0.00004 0.00001 0.00002 0.00007 0.00005 0.00004 -0.00003 -0.00005 0.00009 0.00002 0.00012 0.00005 -0.00003 -0.00004 -0.00003 -0.00004 0.00006 0.00006 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00007 -0.00007 0.00000 0.00000 3.47699 3.44774 3.74349 3.47126 2.64891 2.68998 1.93250 2.69155 2.69171 2.08163 2.07731 2.67947 2.67914 2.64883 2.66380 2.06607 2.67241 2.07006 2.66989 2.06795 2.67442 2.06731 2.67095 2.06967 2.06753 2.66130 2.06688 2.66338 2.06692 1.77682 2.18799 2.01846 2.06039 2.09881 2.14622 2.03802 2.01917 1.82178 1.80079 1.97010 1.91939 1.92317 2.11591 2.08043 2.08609 2.06494 2.07175 2.14650 2.10893 2.08856 2.08546 2.10317 2.09603 2.08363 2.10274 2.08818 2.09218 2.07999 2.09090 2.11229 2.11154 2.07713 2.09446 2.08127 2.09165 2.11025 2.07308 2.10534 2.10455 2.07430 2.10444 2.10437 2.07821 2.07833 2.12664 1.87684 -0.29890 -2.30972 1.03854 -2.14516 3.11370 -0.04640 0.17009 -2.99001 -1.38823 0.70862 2.86410 1.55108 -2.63526 -0.47978 -0.02945 3.11250 3.12953 -0.01170 -3.10651 0.05830 0.01717 -3.10120 3.12252 0.00960 0.02316 -3.08975 -3.10280 0.05342 -0.00258 -3.12955 3.14152 0.00199 -0.00043 -3.13996 -0.01094 3.14145 3.10748 -0.02332 -0.02400 3.13964 3.08911 -0.03042 -0.01651 3.13840 3.11043 -0.01784 0.00736 -3.14071 -3.13633 -0.00121 -0.00177 -3.13682 3.12892 -0.00613 -3.13299 0.00445 -0.01344 3.12400 -3.13005 0.01569 -0.00178 -3.13922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000011 0.006168 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.735315e-08 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 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 8 17 6 7 5 6 20 8 9 18 19 10 11 12 13 21 15 22 16 23 14 24 14 25 26 17 27 17 28 1.8399 1.8244 1.9808 1.8369 1.4017 1.4235 1.0226 1.4243 1.4244 1.1016 1.0993 1.4179 1.4177 1.4017 1.4096 1.0933 1.4142 1.0954 1.4128 1.0943 1.4152 1.094 1.4134 1.0952 1.0941 1.4083 1.0937 1.4094 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 5 5 6 4 4 8 3 3 3 4 4 18 3 3 10 1 1 5 5 5 13 7 7 15 7 7 16 8 8 14 9 9 14 12 12 13 10 10 17 11 11 17 2 2 15 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 6 20 20 8 9 9 4 18 19 18 19 19 10 11 11 5 12 12 13 21 21 15 22 22 16 23 23 14 24 24 14 25 25 13 26 26 17 27 27 17 28 28 15 16 16 101.8024 125.3664 115.6516 118.0557 120.2507 122.9721 116.7693 115.6618 104.3942 103.1906 112.8852 109.9721 110.1868 121.2277 119.2054 119.5238 118.3152 118.6991 122.9857 120.8309 119.6656 119.4902 120.5049 120.0912 119.3839 120.4764 119.6441 119.8742 119.1752 119.7998 121.0249 120.9855 119.0115 120.0002 119.2464 119.8457 120.9068 118.7775 120.6262 120.5841 118.8514 120.5756 120.5684 119.0758 119.0783 121.8455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 6 6 6 6 20 20 5 5 5 20 20 20 4 4 9 9 4 4 8 8 3 3 11 11 3 3 10 10 1 1 5 5 5 5 21 21 7 7 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 27 27 11 11 28 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 13 13 13 13 15 15 15 15 16 16 16 6 6 6 7 7 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 4 18 19 10 11 8 9 8 9 3 18 19 3 18 19 1 12 1 12 13 21 13 21 15 22 15 22 16 23 16 23 14 24 14 24 14 25 14 25 17 27 17 27 17 28 17 28 13 26 13 26 12 26 12 26 2 16 2 16 2 15 2 107.5831 -17.0785 -132.2969 59.5585 -122.839 178.3905 -2.6635 9.6727 -171.3813 -79.5475 40.5955 164.0954 88.9247 -150.9323 -27.4324 -1.678 178.3382 179.3125 -0.6714 -177.9963 3.3374 0.9839 -177.6824 178.9244 0.5628 1.3295 -177.0321 -177.7898 3.0496 -0.1459 -179.3065 179.9915 0.1099 -0.0246 -179.9063 -0.6245 179.9909 178.0442 -1.3404 -1.3784 179.8864 176.9947 -1.7405 -0.9509 179.8163 178.2078 -1.025 0.4235 -179.9469 -179.6964 -0.0668 -0.1049 -179.7304 179.2737 -0.3518 -179.507 0.2549 -0.7712 178.9906 -179.335 0.9032 -0.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.11679999999984 AuxInfo=1/0/N:14,13,12,9,15,16,10,11,6,17,7,8,5,2,1,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:28ClClSNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s3;s1s5;s5;s7;s7;s8;s9;s12s13;s10;s11;s2s15s16;s6;s6;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.971682 0.000000 4.899090 6.238524 0.000000 3.024686 7.198129 2.747726 0.000000 2.727722 6.431782 3.511039 1.416495 0.000000 4.384670 6.962767 1.848137 1.456417 2.487657 0.000000 5.197455 4.479519 1.760138 3.449160 3.510238 2.838356 0.000000 1.725157 6.784030 4.496975 2.460791 1.414452 3.750048 4.391955 0.000000 4.021899 5.756151 3.993226 2.468263 1.414337 2.952041 3.541240 2.421056 0.000000 6.510803 3.988899 2.725630 4.527617 4.531320 3.659418 1.397516 5.526424 4.174272 0.000000 4.536611 3.989625 2.732327 3.643424 3.285111 3.584565 1.397589 3.743466 3.431744 2.440310 0.000000 2.680826 6.563711 5.613802 3.743300 2.453411 4.922222 5.147606 1.395500 2.805059 6.125954 4.285608 0.000000 4.503570 5.482414 5.206430 3.736172 2.436451 4.334048 4.429191 2.778845 1.392174 4.927666 3.999300 2.417303 0.000000 3.984185 5.918499 5.913773 4.241494 2.828095 5.158541 5.162709 2.412843 2.429095 5.862973 4.398190 1.395472 1.400776 0.000000 7.173041 2.693649 4.027434 5.531030 5.219115 4.860920 2.413741 6.044659 4.635460 1.398447 2.816703 6.353178 5.018212 5.885800 0.000000 5.436525 2.694157 4.032103 4.830309 4.177366 4.803865 2.413692 4.465166 3.975305 2.816266 1.398737 4.595277 4.104286 4.420198 2.449087 0.000000 6.687912 1.725945 4.512694 5.629916 5.044041 5.307099 2.753581 5.566577 4.524447 2.404608 2.404774 5.653366 4.616315 5.203430 1.397786 1.397341 0.000000 5.074152 6.599011 2.463253 2.141372 2.696215 1.111088 2.917491 4.097474 2.588031 3.365928 3.767399 5.058325 3.925917 4.990815 4.458829 4.769141 5.031293 0.000000 4.944936 7.999850 2.391003 2.106346 3.379682 1.116108 3.753100 4.563198 3.916406 4.472812 4.602240 5.809493 5.307729 6.120433 5.762139 5.862964 6.326738 1.801427 0.000000 2.534341 7.741505 2.923395 1.026673 2.081770 2.085812 3.866821 2.616382 3.359986 5.090516 3.937278 4.007024 4.516413 4.782247 6.131055 5.209085 6.152912 3.015933 2.438205 0.000000 4.897066 5.788784 3.775342 2.706620 2.171515 2.647539 3.382362 3.414046 1.089126 3.731443 3.678100 3.894109 2.151642 3.412117 4.293991 4.245610 4.503315 1.911784 3.539139 3.711119 0.000000 7.183826 4.853696 2.871359 4.864003 5.099004 3.727434 2.169323 6.238496 4.727185 1.091662 3.429131 6.940544 5.610081 6.665485 2.160317 3.907904 3.397727 3.343451 4.322752 5.448067 4.078155 0.000000 3.587720 4.855088 2.884595 3.288048 2.945652 3.594026 2.171305 3.089861 3.504195 3.430903 1.092999 3.756993 4.087751 4.206544 3.909698 2.161191 3.398703 4.029734 4.556113 3.344591 3.986056 4.332174 0.000000 2.809736 7.160212 6.463719 4.615371 3.437026 5.871294 6.013858 2.157679 3.896400 7.042858 5.017664 1.091368 3.411209 2.164055 7.209993 5.239725 6.380957 6.095833 6.715981 4.701521 4.985464 7.903482 4.366231 0.000000 5.594331 5.288748 5.833447 4.614495 3.421621 4.986997 4.894486 3.869687 2.150381 5.102230 4.579751 3.404278 1.090849 2.159499 4.992414 4.452485 4.658766 4.371145 5.941154 5.472554 2.470087 5.723966 4.870786 4.311534 0.000000 4.837926 6.070251 6.923894 5.328562 3.915523 6.221793 6.035162 3.400403 3.412354 6.628964 5.186832 2.157162 2.162916 1.087442 6.460275 4.960955 5.653439 5.993830 7.191376 5.853694 4.305720 7.466736 5.044108 2.494808 2.487623 0.000000 8.227092 2.843236 4.892958 6.452669 6.157444 5.671021 3.408098 7.038256 5.436088 2.167920 3.906276 7.288856 5.745725 6.694135 1.089649 3.432563 2.166669 5.142412 6.499726 7.104865 4.966365 2.498432 4.999274 8.160243 5.543023 7.190254 0.000000 5.382199 2.845794 4.899330 5.364480 4.537001 5.582206 3.407920 4.491389 4.412317 3.906343 2.167520 4.368435 4.270753 4.252150 3.433617 1.090133 2.167480 5.610127 6.655052 5.655044 4.888323 4.997990 2.497222 4.817799 4.654909 4.625729 4.327432 0.000000 0.4814909 0.2466345 0.1940625 -9.96811 -9.96085 -9.95689 -9.93827 -9.92389 -9.92327 -9.92199 -9.92146 -9.91429 -9.90896 -9.90839 -9.90337 -9.19738 -9.19196 -7.68484 -7.02238 -7.01721 -7.00917 -7.00906 -7.00393 -7.00325 -5.70805 -5.70264 -5.69352 -0.88025 -0.83759 -0.82599 -0.79057 -0.77077 -0.73020 -0.70223 -0.68892 -0.67360 -0.64920 -0.60210 -0.57592 -0.55896 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0.89440 0.89834 0.92893 0.93481 0.94870 0.96866 0.98952 1.00198 1.00464 1.03489 1.07222 1.09164 1.10218 1.10840 1.14403 1.16489 1.18760 1.20652 1.23471 1.24693 1.33048 1.33863 1.46027 1.47127 1.53562 5.15342 5.18722 5.24644 5.86712 5.86785 5.89796 5.90156 5.90176 5.91672 7.47748 8.84611 8.88252 22.26435 22.29739 22.49615 22.52848 22.54945 22.56201 22.58920 22.63392 22.65588 22.67304 22.68139 22.78414 22.78634 31.52381 191.73849 217.75890 217.80204 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71612 -100.71076 -88.08029 -14.02683 -9.96930 -9.96811 -9.96085 -9.95689 -9.93827 -9.92389 -9.92327 -9.92199 -9.92146 -9.91429 -9.90896 -9.90839 -9.90337 -9.19738 -9.19196 -7.68484 -7.02238 -7.01721 -7.00917 -7.00906 -7.00393 -7.00325 -5.70805 -5.70264 -5.69352 -0.88025 -0.83759 -0.82599 -0.79057 -0.77077 -0.73020 -0.70223 -0.68892 -0.67360 -0.64920 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1.409402 0.000000 5.078110 6.469870 2.494363 2.111690 2.768952 1.101557 2.760864 4.147409 2.795237 2.814371 3.914599 5.169971 4.148930 5.172571 3.971432 4.826600 4.823590 0.000000 4.780094 7.977963 2.475017 2.074501 3.385058 1.099266 3.710361 4.513230 4.046065 4.003444 4.930046 5.806705 5.445242 6.201337 5.353915 6.085367 6.236636 1.804864 0.000000 2.481451 8.889580 3.401714 1.022628 2.061917 2.107439 4.691299 2.586674 3.364268 5.422456 5.445681 3.985116 4.524769 4.784085 6.648255 6.676196 7.174707 2.981170 2.329101 0.000000 4.992451 5.463090 3.274419 2.738405 2.183092 2.694322 2.730190 3.425004 1.093326 3.135947 3.074493 3.923515 2.167878 3.440508 3.751185 3.717134 3.990235 2.216517 3.757590 3.736271 0.000000 7.515105 4.966507 2.985199 4.498939 5.049884 3.202165 2.183573 6.474147 4.598743 1.095429 3.444108 7.338217 5.736697 7.023103 2.172550 3.927733 3.420945 2.544799 3.516004 5.305383 3.587669 0.000000 6.664496 4.970827 2.929560 4.648983 4.482536 4.301464 2.177653 5.453282 3.916521 3.440500 1.094316 5.911934 4.519341 5.502219 3.928731 2.175738 3.424177 4.398228 5.180055 5.309122 3.440491 4.347962 0.000000 2.905932 9.889925 6.882675 4.614664 3.464062 5.934140 7.271180 2.164642 3.924441 8.068037 7.216581 1.093969 3.440756 2.189876 8.726306 7.960453 8.662612 6.184169 6.673924 4.666794 5.017294 8.408825 6.840335 0.000000 5.724162 5.758410 5.541427 4.643592 3.448123 5.060714 4.760281 3.884274 2.164251 5.142306 4.432215 3.435438 1.095228 2.178368 5.198742 4.517715 4.891625 4.626100 6.120332 5.485193 2.479098 5.788438 4.571598 4.352899 0.000000 4.975054 8.196082 7.026232 5.362166 3.961419 6.319231 6.754137 3.421527 3.450536 7.372125 6.412211 2.177394 2.187091 1.094089 7.633788 6.728935 7.321646 6.195415 7.286724 5.858938 4.345311 7.922883 6.206014 2.523584 2.523029 0.000000 9.266706 2.925257 5.027857 6.423311 6.526307 5.364841 3.452530 7.880181 5.577233 2.184502 3.928286 8.389057 6.255118 7.665658 1.093750 3.451095 2.178785 4.508580 5.894290 7.364202 4.496702 2.509034 5.022459 9.480514 5.851797 8.324786 0.000000 8.643675 2.926051 4.997555 6.569761 6.153325 6.112587 3.450734 7.126566 5.094234 3.926807 2.182785 7.245919 5.239774 6.380640 3.450884 1.093767 2.179613 5.793943 7.035296 7.403992 4.437912 5.021357 2.514350 8.193226 4.735790 6.794645 4.350335 0.000000 0.6244659 0.1613940 0.1364835 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= 208 208 210 211 211 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 45537 LenC2= 7978 LenP2D= 25053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.07D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 205 205 205 205 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1873.58321953701 -1873.63421224224 -0.050992705229 -1873.85032731040 -0.216115068153 -1873.84512955149 0.005197758901 -1873.88143710433 -0.036307552830 -1873.88687813132 -0.005441026998 -1873.88699235755 -0.000114226227 -1873.88703512620 -0.000042768650 -1873.88703648425 -0.000001358053 -1873.88727466468 -0.000238180431 -1873.88727531461 -0.000000649929 -1873.88727513015 0.000000184463 -1873.88727548212 -0.000000351969 -1873.88727549145 -0.000000009336 -1873.88727549259 -0.000000001135 -1873.88727549268 -0.000000000087 -1873.88727549269 -0.000000000010 -1873.88727549267 0.000000000021 -1873.88727549 18 1.868338794235e+03 -7.425411990042e+03 2.182490470050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.48607917e-01 -3.46928524e-01 4.90818000e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 16 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 -0.006715065 -0.007193531 -0.048741537 0.014573733 0.036120823 0.024142841 0.017578270 -0.031193885 -0.029499148 0.003686209 0.003796406 0.008298713 -0.003185493 -0.013870335 -0.005293957 -0.022818894 -0.013388899 0.004903483 -0.000168104 0.005319253 0.003782295 0.003817602 0.003511349 0.033858915 0.000680742 -0.004689496 0.000830419 0.005449028 -0.002812400 0.007528285 -0.002094669 0.009745733 -0.004215026 -0.002418783 0.006214079 -0.003176416 0.002329327 0.001780732 0.010790551 -0.002766702 0.009172554 0.007024259 0.003703250 -0.003230155 0.005436123 -0.003870704 0.004822354 -0.005004477 -0.006934272 -0.017225354 -0.011088965 -0.000836867 0.000056317 -0.009265166 0.002765263 0.007378834 0.002235839 -0.003607912 0.001364068 0.001430965 0.000297267 -0.000800546 0.002470920 0.000021070 -0.002022118 -0.001092006 0.000769653 -0.001089118 -0.000700075 -0.000747471 0.001200764 -0.001910053 0.000767923 -0.000023863 0.003040494 -0.001660366 0.004174283 0.001796239 0.001847839 0.000391181 0.002449775 -0.000461872 0.002490967 -0.000033291 0.048741537 0.011112015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1873.91020711410 -1873.91028699597 -0.000079881873 -1873.91028646040 0.000000535569 -1873.91049646858 -0.000210008182 -1873.91049610798 0.000000360603 -1873.91049672138 -0.000000613402 -1873.91049695930 -0.000000237915 -1873.91049696274 -0.000000003447 -1873.91049696350 -0.000000000761 -1873.91049696356 -0.000000000059 -1873.91049696359 -0.000000000029 -1873.91049696 11 1.867352759654e+03 -7.243012791775e+03 2.091804473411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714562 -100.708569 -88.083563 -14.039770 -9.977409 -9.976501 -9.970825 -9.969307 -9.951061 -9.932339 -9.931098 -9.930809 -9.928322 -9.923344 -9.916287 -9.915479 -9.912872 -9.193511 -9.187582 -7.684479 -7.018916 -7.013340 -7.005803 -7.005347 -6.999633 -6.999263 -5.707769 -5.703078 -5.693629 -0.887045 -0.819226 -0.806432 -0.774616 -0.764626 -0.717522 -0.700894 -0.692553 -0.676675 -0.649924 -0.607199 -0.574001 -0.562186 -0.552927 -0.536949 -0.500723 -0.473607 -0.465466 -0.441466 -0.432972 -0.424205 -0.414691 -0.408436 -0.398736 -0.398041 -0.390530 -0.379667 -0.367358 -0.360839 -0.344027 -0.337337 -0.332152 -0.320953 -0.305842 -0.299292 -0.293814 -0.283293 -0.274515 -0.269535 -0.249778 -0.237200 -0.228742 -0.203612 -0.187275 -0.065787 -0.061403 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-0.08872 -0.15704 -0.10017 0.57297 0.16938 -0.57659 0.56805 0.79759 -0.29821 0.95680 -1.67275 -0.90944 -1.57243 1.60912 1.40562 -0.11952 0.03027 0.00067 -0.02656 0.21117 -0.79620 0.29398 0.41266 0.36758 0.44337 0.85679 -0.35295 0.02564 -0.05257 0.02678 -0.00351 0.10529 0.05203 -1.53776 -0.27833 0.52381 -0.29204 -1.17715 1.09462 0.77303 0.96455 -0.08968 0.21417 -1.23312 -1.01960 -0.76560 -2.10195 -0.84949 -0.45945 2.03856 1.45959 2.43721 0.90623 -0.07045 0.05954 0.01931 0.12028 0.00252 0.00415 0.09540 -0.00045 0.04377 -0.00016 -0.05688 -0.25665 0.00227 -0.02353 -0.07605 -0.07394 -0.06600 -0.00447 -0.13961 -0.01020 -0.02191 -0.00417 -0.01216 -0.00247 0.07511 -0.00284 0.00313 -0.01226 -0.05257 0.00230 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22402 0.97464 1.01025 1.08542 0.93547 1.79712 1.79672 1.79370 0.22791 0.22790 0.22837 0.84943 0.84488 0.80420 0.87041 0.85601 0.80833 0.74383 1.22402 0.97457 1.01046 1.08793 0.92795 1.79794 1.79667 1.79292 0.22813 0.22778 0.22815 0.85733 0.84594 0.79738 0.88945 0.84559 0.77867 0.74107 1.22731 0.97832 1.00771 1.07343 0.87769 1.79551 1.80322 1.79595 0.21173 0.21028 0.21191 0.65715 0.75936 0.66018 0.54140 0.69708 0.56971 1.15907 0.83123 0.81566 0.71317 1.00642 1.02642 1.09844 0.15134 0.21168 0.31437 1.17437 0.81406 0.76695 0.27747 0.88942 0.83309 0.85607 -0.20413 -0.01098 0.03657 1.17439 0.81426 0.72267 0.81193 0.76853 0.91259 0.91936 0.10378 0.24037 0.21084 1.17445 0.81404 0.74243 0.61902 0.81134 0.89541 0.85685 0.21560 0.05296 0.05730 1.17444 0.81394 0.73883 0.71094 0.86185 0.87414 0.80975 0.04886 0.13780 0.13903 1.17433 0.81412 0.75141 0.51391 0.91714 0.88078 0.83450 0.14880 0.09670 0.16307 1.17441 0.81409 0.75527 0.51699 0.79011 0.93724 0.87829 0.16235 0.20352 -0.04558 1.17442 0.81406 0.75758 0.52659 0.79707 0.89821 0.90634 0.16838 -0.01340 0.19282 1.17439 0.81411 0.75564 0.51594 0.91501 0.86364 0.83595 0.16920 0.03458 0.14205 1.17441 0.81413 0.75548 0.53382 0.89005 0.87988 0.83440 0.05902 0.10576 0.19769 1.17438 0.81421 0.75256 0.52319 0.88495 0.89572 0.83279 0.05192 0.17366 0.14827 1.17439 0.81410 0.75467 0.51643 0.80555 0.89341 0.91539 0.19767 -0.04650 0.17988 1.17439 0.81411 0.75526 0.51386 0.80033 0.94305 0.87036 0.17246 0.17961 -0.02396 1.17451 0.81401 0.75181 0.64137 0.81080 0.88588 0.83388 0.18770 -0.01574 0.01820 0.50977 0.21673 0.51172 0.21383 0.48926 0.19826 0.51399 0.23154 0.51342 0.23574 0.51197 0.22437 0.51156 0.23532 0.51510 0.25184 0.51467 0.25048 0.51103 0.23079 0.51080 0.22987 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl S 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 -0.078609 -0.054706 0.180986 -0.327796 0.567107 -0.678718 -0.239399 -0.309576 -0.294750 -0.186688 -0.222086 -0.220499 -0.244643 -0.251661 -0.204990 -0.199474 -0.102422 0.273492 0.274454 0.312473 0.254468 0.250838 0.263660 0.253115 0.233063 0.234846 0.258186 0.259328 0.00000 -3.62772313e-01 -3.50731740e-01 2.74737131e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9221 -0.8915 0.6983 1.4603 -130.4111 -108.8520 -125.2451 -4.5926 -1.2966 -3.3548 -8.9084 12.6507 -3.7424 -4.5926 -1.2966 -3.3548 15.3539 50.7425 3.5893 0.8434 44.1976 -4.6269 14.0676 12.0315 -2.7844 -29.6201 -6539.9528 -1495.1807 -1776.3802 -536.3191 -1100.1646 -317.2340 -467.3580 -1043.9354 -523.2855 -1284.6854 -1418.1611 -542.7138 -229.0877 -328.3651 -130.0664 0 -1873.910497 5.576E-9 1.68E-5 -6.623166,9.4055175,-2.7823515,-3.4144545,-0.9639716,-2.4942314 C01 [X(C13H11Cl2N1S1)] -0.3627723 -0.3507317 0.2747371 @ -0.000005659 -0.000008226 -0.000011300 0.000015227 0.000008127 0.000019082 0.000041310 -0.000004432 -0.000025161 -0.000042029 -0.000051824 0.000034603 -0.000018049 0.000033064 0.000005366 -0.000018196 -0.000004712 -0.000009421 0.000006412 -0.000007513 0.000045789 0.000006564 0.000020287 0.000025632 0.000004384 -0.000014250 -0.000023637 -0.000020050 -0.000015894 -0.000028776 0.000000296 -0.000002527 -0.000015182 -0.000007668 -0.000001879 -0.000011321 -0.000007073 0.000023388 0.000010068 0.000026422 -0.000001962 0.000011380 0.000016477 0.000022249 0.000017624 0.000010872 0.000020070 0.000009271 -0.000018331 -0.000039568 -0.000030155 0.000006264 0.000011999 -0.000003914 -0.000006171 0.000001254 0.000000398 0.000009864 0.000009091 -0.000015101 -0.000004314 0.000002420 0.000001285 -0.000003908 0.000001924 0.000002509 0.000002155 -0.000006187 0.000002013 0.000000634 0.000004361 0.000001266 0.000004033 -0.000002157 -0.000002957 -0.000000660 0.000005167 -0.000004503 -0.000000164 0.000002277 -0.000001189 0.000001357 -0.000004547 -0.000003666 273.11679999999984 AuxInfo=1/0/N:14,13,12,9,15,16,10,11,6,17,7,8,5,2,1,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:28ClClSNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s3;s1s5;s5;s7;s7;s8;s9;s12s13;s10;s11;s2s15s16;s6;s6;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000259418 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H11Cl2NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.11679999999984 0 1 AuxInfo=1/0/N:14,13,12,9,15,16,10,11,6,17,7,8,5,2,1,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:28ClClSNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s3;s1s5;s5;s7;s7;s8;s9;s12s13;s10;s11;s2s15s16;s6;s6;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15386.inp" -scrdir="/scratch/" chk=000259418-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 32 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 34.9688527 31.9720718 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 3 0 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 (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| 0.000269 0.000051 0.086945 0.032378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.185063e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1409.9450346046 216 488 216 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.11679999999984 AuxInfo=1/0/N:14,13,12,9,15,16,10,11,6,17,7,8,5,2,1,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:28ClClSNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s3;s1s5;s5;s7;s7;s8;s9;s12s13;s10;s11;s2s15s16;s6;s6;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.367367 0.000000 5.571852 6.472719 0.000000 3.031164 7.921886 2.896881 0.000000 2.810689 7.600023 3.649343 1.401679 0.000000 4.429520 7.184438 1.980802 1.423462 2.510109 0.000000 6.630543 4.636476 1.836867 3.887344 4.147217 2.964130 0.000000 1.839909 8.743146 4.877445 2.450497 1.424318 3.791902 5.474287 0.000000 4.122601 6.363483 3.803109 2.483313 1.424411 3.001487 3.623202 2.425938 0.000000 7.465241 4.109281 2.843447 4.548884 4.856570 3.422076 1.417926 6.257031 4.195498 0.000000 7.021568 4.109367 2.815205 4.656712 4.562075 4.062045 1.417720 5.712945 3.819425 2.449829 0.000000 2.797672 8.867954 5.933010 3.750652 2.483411 4.990530 6.224019 1.401704 2.830663 6.984842 6.208535 0.000000 4.628997 6.510875 5.078589 3.762849 2.464551 4.409875 4.664037 2.789107 1.409604 5.201719 4.510034 2.440320 0.000000 4.119646 7.836230 6.022028 4.268191 2.867333 5.244280 5.883590 2.429340 2.456854 6.534247 5.688059 1.415225 1.413414 0.000000 8.513272 2.794464 4.161117 5.712216 5.774914 4.711395 2.458874 7.120446 4.831474 1.414159 2.834585 7.636696 5.543648 6.944788 0.000000 8.138193 2.795393 4.139984 5.809162 5.543243 5.203654 2.457197 6.661085 4.525584 2.833069 1.412835 6.949023 4.919022 6.172525 2.462587 0.000000 8.797166 1.824406 4.648387 6.236601 6.057515 5.444412 2.812075 7.283977 4.961732 2.429142 2.429863 7.605766 5.401009 6.765560 1.408316 1.409402 0.000000 5.078110 6.469870 2.494362 2.111689 2.768952 1.101556 2.760865 4.147410 2.795237 2.814371 3.914600 5.169971 4.148930 5.172571 3.971433 4.826601 4.823591 0.000000 4.780094 7.977963 2.475016 2.074501 3.385058 1.099265 3.710361 4.513230 4.046065 4.003443 4.930046 5.806705 5.445241 6.201337 5.353915 6.085367 6.236636 1.804863 0.000000 2.481451 8.889581 3.401713 1.022628 2.061917 2.107439 4.691299 2.586675 3.364268 5.422456 5.445682 3.985116 4.524769 4.784085 6.648255 6.676196 7.174707 2.981170 2.329101 0.000000 4.992451 5.463090 3.274418 2.738404 2.183091 2.694322 2.730190 3.425004 1.093327 3.135947 3.074493 3.923515 2.167878 3.440508 3.751185 3.717134 3.990235 2.216517 3.757590 3.736271 0.000000 7.515105 4.966507 2.985199 4.498939 5.049883 3.202165 2.183574 6.474147 4.598743 1.095428 3.444107 7.338217 5.736696 7.023103 2.172550 3.927733 3.420945 2.544799 3.516004 5.305383 3.587669 0.000000 6.664496 4.970827 2.929561 4.648984 4.482537 4.301464 2.177653 5.453282 3.916522 3.440501 1.094317 5.911934 4.519342 5.502219 3.928731 2.175738 3.424177 4.398229 5.180055 5.309123 3.440492 4.347963 0.000000 2.905932 9.889925 6.882675 4.614664 3.464062 5.934140 7.271180 2.164641 3.924440 8.068036 7.216581 1.093969 3.440755 2.189876 8.726306 7.960453 8.662611 6.184168 6.673924 4.666794 5.017294 8.408824 6.840335 0.000000 5.724163 5.758410 5.541427 4.643592 3.448123 5.060714 4.760280 3.884275 2.164251 5.142306 4.432215 3.435439 1.095229 2.178368 5.198742 4.517715 4.891625 4.626100 6.120331 5.485193 2.479098 5.788437 4.571598 4.352899 0.000000 4.975055 8.196082 7.026232 5.362166 3.961419 6.319231 6.754137 3.421526 3.450536 7.372125 6.412212 2.177394 2.187091 1.094089 7.633788 6.728935 7.321645 6.195415 7.286723 5.858938 4.345311 7.922883 6.206015 2.523584 2.523029 0.000000 9.266706 2.925257 5.027857 6.423311 6.526306 5.364841 3.452531 7.880181 5.577234 2.184503 3.928285 8.389057 6.255118 7.665657 1.093750 3.451095 2.178785 4.508580 5.894289 7.364202 4.496703 2.509034 5.022460 9.480514 5.851797 8.324786 0.000000 8.643675 2.926052 4.997554 6.569761 6.153324 6.112586 3.450733 7.126566 5.094234 3.926807 2.182784 7.245919 5.239774 6.380639 3.450883 1.093766 2.179612 5.793943 7.035295 7.403991 4.437911 5.021356 2.514349 8.193225 4.735790 6.794645 4.350335 0.000000 C13H11Cl2NS 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 0 273.11679999999984 AuxInfo=1/0/N:14,13,12,9,15,16,10,11,6,17,7,8,5,2,1,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:28ClClSNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s3;s1s5;s5;s7;s7;s8;s9;s12s13;s10;s11;s2s15s16;s6;s6;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6244659 0.1613940 0.1364835 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= 9316 NPrTT= 45537 LenC2= 7978 LenP2D= 25053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.07D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 205 205 205 205 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1873.63368891053 -1873.66289402873 -0.029205118201 -1873.86695178891 -0.204057760179 -1873.86548641860 0.001465370312 -1873.89871441291 -0.033227994306 -1873.91022059558 -0.011506182672 -1873.91032091687 -0.000100321286 -1873.91035769188 -0.000036775016 -1873.91036040148 -0.000002709598 -1873.91049015181 -0.000129750333 -1873.91049026263 -0.000000110819 -1873.91049027708 -0.000000014452 -1873.91049064741 -0.000000370330 -1873.91049067269 -0.000000025274 -1873.91049067368 -0.000000000987 -1873.91049067379 -0.000000000118 -1873.91049067379 0.000000000005 -1873.91049067381 -0.000000000023 -1873.91049067 18 1.867352821685e+03 -7.243012653264e+03 2.091804306301e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 402653184 MDV= 127856901 LenX= 127856901 LenY= 127809804 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752312. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.20D-14 1.15D-09 XBig12= 5.03D+02 1.23D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.20D-14 1.15D-09 XBig12= 7.45D+01 2.02D+00. 84 vectors produced by pass 2 Test12= 1.20D-14 1.15D-09 XBig12= 6.17D-01 1.01D-01. 84 vectors produced by pass 3 Test12= 1.20D-14 1.15D-09 XBig12= 5.17D-04 3.27D-03. 74 vectors produced by pass 4 Test12= 1.20D-14 1.15D-09 XBig12= 1.42D-07 3.50D-05. 14 vectors produced by pass 5 Test12= 1.20D-14 1.15D-09 XBig12= 1.50D-11 3.10D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.15D-09 XBig12= 3.06D-15 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 427 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.637 -26.791 191.018 12.829 10.930 115.894 441.510 -84.849 389.082 36.204 31.325 229.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1718.800S 2018-02-21T03:34:46.000+01:00 -100.71456 -100.70858 -88.08359 -14.03977 -9.97742 -9.97650 -9.97082 -9.96930 -9.95106 -9.93233 -9.93109 -9.93080 -9.92831 -9.92334 -9.91628 -9.91548 -9.91287 -9.19351 -9.18759 -7.68450 -7.01891 -7.01334 -7.00580 -7.00534 -6.99964 -6.99927 -5.70779 -5.70310 -5.69365 -0.88704 -0.81922 -0.80643 -0.77461 -0.76462 -0.71752 -0.70089 -0.69255 -0.67668 -0.64993 -0.60720 -0.57400 -0.56218 -0.55293 -0.53695 -0.50072 -0.47360 -0.46546 -0.44146 -0.43297 -0.42420 -0.41469 -0.40844 -0.39874 -0.39805 -0.39053 -0.37967 -0.36736 -0.36083 -0.34403 -0.33734 -0.33215 -0.32095 -0.30585 -0.29929 -0.29381 -0.28329 -0.27452 -0.26954 -0.24978 -0.23721 -0.22874 -0.20362 -0.18728 -0.06579 -0.06140 -0.04824 -0.03830 -0.02769 -0.02111 0.00182 0.01271 0.06316 0.07447 0.08693 0.09758 0.10581 0.10846 0.11832 0.12852 0.13665 0.13683 0.14143 0.14796 0.16892 0.17237 0.19025 0.19590 0.20081 0.20945 0.21936 0.23823 0.24193 0.25576 0.26724 0.27652 0.28594 0.28841 0.29696 0.30327 0.31056 0.31854 0.32429 0.33663 0.34230 0.34656 0.35453 0.35716 0.36440 0.36949 0.37471 0.37972 0.38691 0.38988 0.39847 0.39924 0.40741 0.40951 0.41438 0.41995 0.42550 0.42911 0.44771 0.45910 0.47652 0.48294 0.48834 0.50627 0.52518 0.53418 0.55955 0.56862 0.58473 0.59706 0.59922 0.60939 0.61283 0.61802 0.62817 0.63954 0.67891 0.68132 0.69531 0.71037 0.71425 0.72219 0.73506 0.73910 0.75531 0.78739 0.81169 0.83161 0.87405 0.88298 0.89447 0.91632 0.92773 0.94307 0.95083 0.96918 0.99791 1.00545 1.02458 1.03653 1.07188 1.11777 1.12559 1.14115 1.14803 1.16478 1.19110 1.20708 1.25354 1.31142 1.33448 1.43722 1.45886 1.51113 5.15022 5.16691 5.23775 5.86720 5.86930 5.90011 5.90195 5.90453 5.91682 7.44751 8.79465 8.82233 22.25543 22.26282 22.49069 22.51253 22.53532 22.54990 22.56837 22.61404 22.63955 22.65559 22.66102 22.75347 22.76777 31.50950 191.69785 217.69404 217.72397 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl S 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 -0.078632 -0.054681 0.181129 -0.327623 0.566905 -0.678824 -0.239447 -0.309702 -0.294611 -0.186730 -0.222065 -0.220496 -0.244560 -0.251662 -0.205025 -0.199429 -0.102484 0.273514 0.274474 0.312481 0.254458 0.250832 0.263682 0.253101 0.233037 0.234833 0.258201 0.259324 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 Cl Cl S N C C C C C C C C C C C C C -0.078632 -0.054681 0.181129 -0.015142 0.566905 -0.130836 -0.239447 -0.309702 -0.040153 0.064103 0.041617 0.032605 -0.011523 -0.016829 0.053176 0.059895 -0.102484 0.00000 2.87361200e-01 -1.72894903e-02 -4.97294311e-01 2.57637287e+02 -2.67911242e+01 1.91017867e+02 1.28291588e+01 1.09299681e+01 1.15894372e+02 -10.5791 -5.7942 -4.0486 0.0008 0.0013 0.0020 8.1664 29.2879 35.0396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.0734 29.2672 35.0250 54.8405 72.8891 117.8929 140.9802 189.2909 212.7636 231.6072 284.6413 295.6831 316.3281 344.0003 346.2009 382.4895 409.1710 436.8448 481.6787 494.0880 502.7495 524.1135 536.8501 579.1463 600.4794 619.5863 661.5116 696.6849 710.1999 714.5651 749.2186 784.5407 818.8851 826.9522 840.9983 926.9721 928.7367 943.1935 962.4251 972.7053 990.5678 1005.3122 1040.2992 1064.8307 1069.7592 1098.7292 1114.3529 1144.9968 1173.7922 1177.9921 1230.9499 1242.5924 1274.4212 1281.6909 1331.4258 1350.8290 1377.6596 1379.8796 1432.5028 1451.2788 1455.3419 1463.6076 1517.4133 1570.5511 1573.4695 1578.6019 1618.6336 3041.1085 3132.7081 3139.5886 3142.0557 3153.6976 3155.9387 3168.3243 3171.2302 3175.6413 3178.8804 3525.2122 9.3177 10.4558 4.0860 6.7803 6.8602 9.2971 4.7973 9.2001 8.2681 4.4058 7.7825 4.8990 5.2453 4.9287 6.4734 7.6524 2.9256 3.2627 3.6989 4.2292 6.7177 2.4694 3.4486 2.5402 2.5137 7.1582 5.8205 4.0265 3.5053 6.7180 1.2960 4.1154 1.3703 1.3218 1.4120 1.3639 1.7028 1.3303 1.3631 1.3152 5.3849 7.1277 2.0924 6.7654 1.9921 1.3669 2.4642 1.7804 1.0794 1.1187 1.1742 1.2954 1.3840 1.2469 1.8357 4.6193 4.6501 4.2336 2.2775 1.8476 1.3657 1.9090 2.1789 7.3547 6.6567 4.6454 6.3991 1.0596 1.1083 1.0862 1.0893 1.0888 1.0899 1.0941 1.0959 1.0976 1.1004 1.0765 0.0001 0.0053 0.0030 0.0120 0.0215 0.0761 0.0562 0.1942 0.2205 0.1392 0.3715 0.2524 0.3092 0.3436 0.4571 0.6596 0.2886 0.3668 0.5056 0.6083 1.0004 0.3997 0.5856 0.5020 0.5340 1.6191 1.5007 1.1515 1.0417 2.0210 0.4286 1.4924 0.5414 0.5326 0.5884 0.6905 0.8653 0.6973 0.7439 0.7331 3.1131 4.2442 1.3342 4.5197 1.3432 0.9723 1.8029 1.3753 0.8762 0.9147 1.0482 1.1784 1.3244 1.2069 1.9173 4.9663 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