Gaussian 16 GINC-CIBELES2-322 PAULAPLA Optimization pyrifenox_E CONF43 gas EM64L-G16RevC.01 20-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 76 76 506 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C14H12Cl2N2O)] C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2873678/Gau-2430.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873678/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/gas/CONF43/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrifenox_E CONF43 gas 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7281 1.7241 1.3605 1.4104 1.2694 1.3234 1.3244 1.5094 1.5066 1.09 1.0896 1.4805 1.3916 1.3912 1.3892 1.3927 1.3848 1.3839 1.0814 1.3847 1.082 1.0865 1.3851 1.0805 1.385 1.0806 1.3867 1.0815 1.0845 1.0921 1.0885 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 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 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.7056 113.2618 117.7787 109.2843 109.4021 110.7692 109.6027 110.6485 107.0993 126.0188 115.4224 118.1964 122.3548 119.9501 117.6792 122.2007 120.6153 117.1646 119.7773 118.3408 121.8631 121.6801 118.6683 119.6479 119.1212 120.1813 120.6973 124.2253 116.0479 119.7266 118.7669 120.4762 120.7543 119.0015 120.5617 120.436 119.1631 119.8342 121.0023 118.5738 121.068 120.3582 123.134 116.3652 120.5002 111.8089 106.1712 111.746 109.053 108.8732 109.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 177.6122 -61.7489 179.4266 60.5759 2.6703 175.5932 -0.2705 179.5654 -0.0336 -179.7416 86.8583 -85.8884 -153.1373 34.1161 -35.2997 151.9537 -92.8622 85.4885 147.2566 -34.3927 29.3682 -152.2812 117.7482 -63.7325 -68.744 109.7753 -3.8237 177.7783 177.625 -0.773 -177.8034 1.4965 0.7842 -179.9159 178.6704 -1.4777 0.2658 -179.8823 -178.2797 1.8901 0.1517 -179.6785 -178.2909 1.1398 0.1293 179.56 -0.153 179.5157 -179.4462 0.2225 -0.5415 179.4929 179.6074 -0.3582 -179.6726 0.537 0.8983 -178.8921 179.6849 -0.5261 0.0158 179.8048 0.439 -179.8646 -179.5952 0.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 506 A 814 525 1602.5845141851 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.14D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.75D-07 NBFU= 504 Berny optimization. local minimum Step number 12 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00675 0.01074 0.01331 0.01582 0.01616 0.01810 0.01894 0.02222 0.02229 0.02254 0.02259 0.02276 0.02278 0.02287 0.02288 0.02290 0.02296 0.02300 0.02353 0.02424 0.02597 0.03187 0.04428 0.05817 0.06562 0.09532 0.10326 0.10779 0.12976 0.14184 0.15839 0.15982 0.15994 0.16000 0.16001 0.16008 0.16031 0.16046 0.16537 0.20099 0.21114 0.22037 0.22435 0.22765 0.23522 0.23608 0.24464 0.24771 0.24989 0.25040 0.25202 0.25920 0.28803 0.30573 0.31650 0.32570 0.32751 0.34090 0.34571 0.34841 0.34908 0.35035 0.35224 0.35426 0.35618 0.35815 0.35847 0.35885 0.35937 0.36423 0.36827 0.41981 0.43313 0.43424 0.45242 0.45712 0.47302 0.47548 0.48032 0.48099 0.49043 0.52327 0.54540 0.57798 0.59916 0.84237 -9.26625625e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.32504 3.31612 2.64509 2.69992 2.41692 2.52420 2.52469 2.86815 2.86420 2.06019 2.05994 2.81297 2.64497 2.64485 2.63986 2.64289 2.62873 2.62658 2.04606 2.62793 2.04804 2.05530 2.62793 2.04282 2.62829 2.04437 2.63564 2.04821 2.05278 2.06645 2.06049 2.06662 1.90478 1.96640 2.04872 1.91190 1.90453 1.90886 1.91608 1.93236 1.88979 2.18985 2.01511 2.07215 2.14670 2.08420 2.05179 2.12473 2.10837 2.04942 2.10114 2.05365 2.12783 2.12561 2.06540 2.09213 2.07676 2.08880 2.11757 2.16857 2.02511 2.08951 2.07039 2.10354 2.10921 2.07346 2.11011 2.09960 2.07677 2.08917 2.11723 2.07174 2.11281 2.09863 2.15113 2.02830 2.10376 1.93446 1.84026 1.93278 1.91886 1.91468 1.92176 3.04560 -1.08953 3.11796 1.03969 0.02881 3.05002 -0.00045 3.14077 0.00027 -3.14086 1.59415 -1.42348 -2.59095 0.67461 -0.52664 2.73892 -1.43115 1.67022 2.76101 -0.42081 0.67543 -2.50639 2.07613 -1.10047 -1.17724 1.92935 -0.07896 3.09968 3.09702 -0.00751 -3.09977 0.03233 0.00871 3.14081 3.10948 -0.02091 0.00681 -3.12358 -3.10619 0.03579 -0.00314 3.13884 -3.10710 0.02369 -0.00160 3.12919 -0.00076 3.13403 -3.13272 0.00208 -0.00706 3.13574 3.12314 -0.01725 -3.13596 0.01000 0.01647 -3.12075 3.13713 -0.00886 0.00229 3.13949 0.00354 -3.13853 -3.13925 0.00186 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00001 0.00003 -0.00007 0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00002 0.00001 0.00001 0.00004 0.00011 0.00010 0.00010 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00009 -0.00008 -0.00010 -0.00009 -0.00011 -0.00009 -0.00014 -0.00013 -0.00013 -0.00012 -0.00013 -0.00012 0.00004 0.00006 0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00005 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00004 0.00005 0.00006 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00001 0.00005 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00005 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00004 0.00015 0.00015 0.00016 -0.00002 -0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00009 -0.00010 -0.00009 -0.00010 -0.00008 -0.00010 -0.00011 -0.00013 -0.00012 -0.00014 -0.00010 -0.00013 0.00006 0.00006 0.00007 0.00008 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 3.32505 3.31612 2.64506 2.69994 2.41693 2.52419 2.52468 2.86814 2.86420 2.06020 2.05994 2.81298 2.64497 2.64486 2.63986 2.64290 2.62873 2.62659 2.04606 2.62793 2.04804 2.05530 2.62793 2.04282 2.62828 2.04437 2.63565 2.04821 2.05278 2.06644 2.06049 2.06661 1.90478 1.96641 2.04873 1.91188 1.90454 1.90887 1.91608 1.93236 1.88978 2.18985 2.01511 2.07215 2.14671 2.08419 2.05178 2.12474 2.10836 2.04942 2.10114 2.05365 2.12783 2.12562 2.06540 2.09213 2.07676 2.08880 2.11756 2.16857 2.02511 2.08950 2.07038 2.10355 2.10921 2.07345 2.11010 2.09961 2.07677 2.08917 2.11724 2.07174 2.11280 2.09864 2.15113 2.02830 2.10375 1.93445 1.84025 1.93278 1.91887 1.91469 1.92176 3.04564 -1.08939 3.11811 1.03984 0.02880 3.05002 -0.00044 3.14075 0.00027 -3.14088 1.59406 -1.42358 -2.59103 0.67451 -0.52672 2.73882 -1.43126 1.67009 2.76089 -0.42095 0.67532 -2.50652 2.07618 -1.10041 -1.17717 1.92943 -0.07898 3.09968 3.09700 -0.00753 -3.09977 0.03232 0.00872 3.14080 3.10947 -0.02092 0.00682 -3.12357 -3.10619 0.03582 -0.00315 3.13886 -3.10708 0.02371 -0.00159 3.12920 -0.00076 3.13404 -3.13270 0.00209 -0.00706 3.13574 3.12314 -0.01724 -3.13596 0.01000 0.01648 -3.12075 3.13712 -0.00887 0.00228 3.13948 0.00353 -3.13852 -3.13926 0.00187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000547 0.000152 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.046242e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7595 1.7548 1.3997 1.4287 1.279 1.3357 1.336 1.5178 1.5157 1.0902 1.0901 1.4886 1.3997 1.3996 1.397 1.3986 1.3911 1.3899 1.0827 1.3906 1.0838 1.0876 1.3906 1.081 1.3908 1.0818 1.3947 1.0839 1.0863 1.0935 1.0904 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 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 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.1361 112.6662 117.3833 109.5436 109.1213 109.3695 109.7833 110.7162 108.277 125.4693 115.4571 118.7253 122.9966 119.4158 117.5587 121.738 120.8008 117.423 120.3863 117.6657 121.9155 121.7888 118.3386 119.8704 118.9898 119.6794 121.3276 124.2499 116.03 119.7201 118.6244 120.5241 120.8486 118.8002 120.9003 120.2983 118.9901 119.7008 121.3086 118.702 121.0551 120.2428 123.2507 116.2129 120.5364 110.8364 105.439 110.7404 109.9425 109.7028 110.1087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 174.4998 -62.4257 178.6458 59.5698 1.6509 174.7532 -0.0255 179.953 0.0152 -179.9582 91.3378 -81.5591 -148.4505 38.6526 -30.1743 156.9287 -81.9988 95.6964 158.1942 -24.1105 38.699 -143.6057 118.9532 -63.0524 -67.4507 110.5437 -4.5242 177.5988 177.4464 -0.4305 -177.6035 1.8525 0.4991 179.9552 178.1602 -1.198 0.3904 -178.9678 -177.9717 2.0506 -0.1798 179.8424 -178.0237 1.3574 -0.0915 179.2895 -0.0436 179.5668 -179.4915 0.1189 -0.4046 179.6645 178.9427 -0.9882 -179.6771 0.5732 0.9439 -178.8058 179.7442 -0.5079 0.1314 179.8793 0.2029 -179.8247 -179.8656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0332988402 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.354157 0.000000 4.752397 7.978875 0.000000 3.894320 6.651659 1.360516 0.000000 6.327709 7.235380 5.463314 5.218009 0.000000 3.357367 6.811128 2.695048 2.478489 3.761634 0.000000 3.053765 5.989960 2.196906 1.269369 4.424131 1.509384 0.000000 2.704034 4.510271 3.556368 2.327407 4.623960 2.565536 1.480531 0.000000 4.673244 7.170500 3.303136 3.240013 2.400889 1.506630 2.459721 3.283903 0.000000 1.728124 3.969533 4.584958 3.409605 5.476708 3.263782 2.516722 1.391640 4.214724 0.000000 3.980928 3.976439 4.231174 2.990417 4.490597 3.556643 2.486762 1.391193 3.772605 2.381332 0.000000 5.871973 8.359650 3.281547 3.677991 2.774914 2.535844 3.334081 4.381595 1.389204 5.455149 4.719379 0.000000 5.030403 6.581685 4.538794 4.195343 1.323371 2.519291 3.250477 3.501615 1.392721 4.295011 3.671062 2.374068 0.000000 2.678803 2.686760 5.865577 4.611310 6.105729 4.535898 3.792626 2.426685 5.289008 1.384757 2.769492 6.563341 5.072353 0.000000 4.492526 2.695659 5.588187 4.304740 5.225922 4.751646 3.770333 2.423425 4.937521 2.765042 1.383942 5.956276 4.547357 2.410981 0.000000 3.965634 1.724131 6.272243 4.957920 5.978134 5.137224 4.266010 2.786170 5.576893 2.383749 2.385778 6.761571 5.164494 1.385127 1.384951 0.000000 7.053130 8.906733 4.495788 4.838239 2.384182 3.792852 4.512106 5.348160 2.391556 6.459100 5.399922 1.384689 2.699087 7.421847 6.507321 7.426277 0.000000 7.197815 8.356309 5.425074 5.464006 1.324354 4.228878 4.915604 5.402719 2.724011 6.418765 5.259187 2.382628 2.266906 7.174661 6.143744 7.036477 1.386661 0.000000 5.804753 8.782523 1.410368 2.265866 6.633734 4.102794 3.417677 4.590117 4.620801 5.615374 5.079367 4.380326 5.821269 6.817333 6.375943 7.131693 5.434549 6.452676 0.000000 2.772064 6.459438 3.681801 3.293621 3.973614 1.089999 2.135279 2.673663 2.135404 2.911682 3.782635 3.360427 2.669160 4.095505 4.760073 4.872197 4.490184 4.687987 5.071438 0.000000 3.754727 7.782496 2.436780 2.714054 4.516702 1.089647 2.152209 3.438451 2.148278 4.045712 4.501459 2.693586 3.376512 5.387138 5.739788 6.095301 4.053760 4.759353 3.786545 1.753247 0.000000 4.835466 4.832029 3.950615 2.878862 4.195374 3.699472 2.670255 2.132673 3.604411 3.360505 1.081394 4.274298 3.579923 3.850875 2.136666 3.367052 4.811650 4.740677 4.678119 4.180046 4.579244 0.000000 6.041673 8.993859 2.738336 3.514833 3.856928 2.757172 3.463064 4.745558 2.147563 5.817774 5.221027 1.082018 3.365718 7.036810 6.544115 7.333566 2.148919 3.372844 3.697644 3.704898 2.512752 4.763397 0.000000 4.458125 5.746566 5.018468 4.434930 2.048047 2.721996 3.311998 3.161694 2.149593 3.662466 3.379407 3.366437 1.086478 4.267663 4.022217 4.410485 3.785104 3.233951 6.335353 2.481599 3.704713 3.590849 4.277438 0.000000 2.815703 2.837183 6.704267 5.493775 6.943665 5.275734 4.660778 3.403022 6.126349 2.145425 3.849951 7.442344 5.893970 1.080527 3.391688 2.148669 8.331919 8.063586 7.655893 4.681393 6.049001 4.931338 7.897452 5.009695 0.000000 5.573053 2.846518 6.275043 5.038747 5.514372 5.602890 4.631648 3.401096 5.578153 3.845635 2.145642 6.470241 5.069455 3.389709 1.080594 2.145233 6.836630 6.367329 6.955574 5.687885 6.601371 2.468340 7.105514 4.626773 4.284270 0.000000 7.999822 9.894779 4.954587 5.494402 3.351264 4.683342 5.353566 6.282927 3.381981 7.442870 6.299645 2.152349 3.779790 8.434667 7.430646 8.412825 1.081493 2.146701 5.689384 5.448987 4.780145 5.613775 2.495181 4.865320 9.361510 7.700241 0.000000 8.229093 8.994651 6.408992 6.461399 2.050787 5.312204 5.957490 6.367337 3.808114 7.381574 6.083671 3.373615 3.234220 8.043794 6.854784 7.790677 2.150696 1.084503 7.352365 5.741764 5.831841 5.505365 4.283184 4.094139 8.932129 6.942844 2.483682 0.000000 5.647253 8.779693 2.079989 2.571802 7.458503 4.591254 3.745015 4.767603 5.363061 5.604071 5.354842 5.306585 6.539038 6.767843 6.558933 7.173598 6.433713 7.397069 1.092124 5.433826 4.252490 5.113851 4.648965 6.919316 7.518752 7.191907 6.746304 8.330036 0.000000 6.549201 9.794944 2.007248 3.182780 7.000760 4.573389 4.196470 5.495022 4.978319 6.507059 6.028236 4.485342 6.266706 7.762733 7.359471 8.122178 5.480438 6.651494 1.088484 5.565747 4.051099 5.581248 3.607836 6.892112 8.582496 7.933742 5.562331 7.509815 1.775854 0.000000 6.367781 8.664143 2.079253 2.561820 6.612101 4.607178 3.760430 4.736858 4.885272 5.893595 4.921902 4.572816 5.943041 6.974975 6.163702 7.077844 5.429083 6.373652 1.092150 5.609392 4.495054 4.342034 4.021509 6.491514 7.889950 6.589969 5.627296 7.186187 1.776847 1.776430 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4129039 0.1996103 0.1646707 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.404804 0.000000 4.859618 8.065604 0.000000 3.971277 6.704894 1.399719 0.000000 6.282884 7.263558 5.640928 5.397787 0.000000 3.410620 6.876667 2.699901 2.488414 3.788281 0.000000 3.113911 6.039510 2.230418 1.278981 4.530683 1.517760 0.000000 2.747080 4.552204 3.602069 2.342709 4.707385 2.586712 1.488561 0.000000 4.680662 7.155747 3.374099 3.294027 2.417224 1.515671 2.477893 3.271931 0.000000 1.759533 4.006144 4.652471 3.444877 5.464296 3.291370 2.538530 1.399657 4.184647 0.000000 4.029082 4.013021 4.265134 2.995563 4.649928 3.583036 2.494227 1.399596 3.765044 2.393858 0.000000 5.891771 8.191145 3.275209 3.608666 2.797004 2.544861 3.254559 4.247133 1.396955 5.355583 4.515429 0.000000 4.991881 6.675790 4.692938 4.369051 1.335750 2.534580 3.366763 3.615785 1.398559 4.310894 3.872171 2.388943 0.000000 2.702579 2.716376 5.935872 4.647412 6.078183 4.571352 3.817837 2.439824 5.251855 1.391064 2.783262 6.433919 5.090217 0.000000 4.538460 2.726228 5.631928 4.318970 5.345584 4.786145 3.786079 2.437281 4.917296 2.780011 1.389929 5.741963 4.716973 2.424549 0.000000 3.997762 1.754814 6.328848 4.981702 6.006147 5.171744 4.284888 2.797415 5.540543 2.392157 2.393519 6.578521 5.247803 1.390641 1.390830 0.000000 7.051077 8.694628 4.542505 4.820242 2.402821 3.808186 4.465856 5.227411 2.401749 6.346902 5.208624 1.390640 2.715177 7.265634 6.280064 7.216554 0.000000 7.169661 8.235293 5.554613 5.558960 1.336009 4.251578 4.950157 5.378184 2.737516 6.346995 5.230929 2.396266 2.282705 7.066169 6.067515 6.922813 1.394722 0.000000 5.894172 8.882512 1.428735 2.304699 6.903027 4.122783 3.458357 4.645493 4.736862 5.682734 5.137163 4.424681 6.044489 6.891243 6.441672 7.201590 5.552271 6.673953 0.000000 2.775029 6.572599 3.666026 3.289919 3.975188 1.090208 2.139203 2.715606 2.145778 2.945801 3.854280 3.404246 2.647639 4.154850 4.847569 4.950845 4.532431 4.713169 5.058779 0.000000 3.878212 7.865520 2.360948 2.676273 4.521059 1.090075 2.142265 3.458925 2.157409 4.109266 4.504787 2.740335 3.362352 5.457468 5.763012 6.143222 4.094092 4.781177 3.719498 1.766978 0.000000 4.883339 4.871427 3.960777 2.865216 4.448424 3.717575 2.667126 2.137715 3.616452 3.372259 1.082730 4.041180 3.856447 3.865961 2.145512 3.378080 4.611247 4.765077 4.723911 4.246545 4.550019 0.000000 6.076989 8.751886 2.585582 3.296973 3.880668 2.752988 3.293221 4.528154 2.150662 5.680642 4.894540 1.083778 3.377816 6.864934 6.219515 7.075232 2.162331 3.391676 3.579698 3.755887 2.583176 4.364810 0.000000 4.401712 6.025904 5.196240 4.671379 2.059667 2.737581 3.496760 3.415864 2.155712 3.769566 3.792160 3.381484 1.087619 4.407125 4.424130 4.683411 3.802426 3.251780 6.580943 2.425855 3.670973 4.067925 4.287817 0.000000 2.827660 2.860621 6.781192 5.534821 6.869738 5.312717 4.688804 3.416707 6.084470 2.152015 3.864195 7.333685 5.866623 1.081013 3.405166 2.155033 8.186351 7.936663 7.731511 4.733676 6.136322 4.946893 7.767150 5.064735 0.000000 5.620122 2.867476 6.314949 5.051674 5.680498 5.640294 4.649136 3.418035 5.566251 3.861831 2.155617 6.234106 5.279081 3.402268 1.081836 2.150111 6.583029 6.298663 7.023697 5.784477 6.616906 2.484767 6.739136 5.083183 4.296025 0.000000 8.005609 9.599462 4.961484 5.420871 3.370935 4.699643 5.271998 6.113288 3.394771 7.301954 6.021259 2.159567 3.798249 8.236193 7.107979 8.131075 1.083866 2.154714 5.760765 5.503153 4.834520 5.299336 2.513308 4.885057 9.184763 7.326259 0.000000 8.191692 8.845288 6.548623 6.564238 2.060829 5.336781 5.995509 6.342602 3.823413 7.301925 6.055393 3.388417 3.251805 7.919594 6.769464 7.660508 2.159821 1.086283 7.595898 5.768824 5.854977 5.536930 4.304719 4.114721 8.783987 6.864270 2.492554 0.000000 5.688401 8.879985 2.085311 2.593190 7.676325 4.562301 3.752487 4.801421 5.431127 5.645079 5.409538 5.322323 6.707161 6.824584 6.627602 7.239021 6.520972 7.575990 1.093517 5.356676 4.146070 5.163792 4.534126 7.107679 7.573961 7.271340 6.801716 8.534805 0.000000 6.648758 9.889547 2.014848 3.221062 7.245488 4.588623 4.235186 5.546420 5.090119 6.575835 6.075342 4.568773 6.458349 7.836563 7.414878 8.186589 5.634532 6.876642 1.090364 5.546150 3.982186 5.611952 3.573192 7.085475 8.661489 7.988494 5.695061 7.759643 1.788303 0.000000 6.433021 8.735109 2.084204 2.568983 6.961308 4.636829 3.788028 4.773329 5.024208 5.935573 4.963496 4.596409 6.235875 7.020683 6.208515 7.121644 5.547385 6.646425 1.093606 5.617507 4.433368 4.381218 3.825454 6.826046 7.934430 6.640400 5.668903 7.489126 1.788327 1.790192 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3911022 0.2011084 0.1650489 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1588.8493628179 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331124816 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1589.6627758881 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0330508866 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1589.3310849984 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331249161 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1589.8130175123 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0330779623 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1590.6242347650 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0330934941 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1590.8495543237 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0330756022 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1591.0029926592 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0330528328 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1590.9149816740 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0330318371 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1590.8910440307 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0330237863 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1590.8632946288 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0330206472 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1590.8636823805 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0330210010 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. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.19D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.09D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.61129309207 -1645.78027730410 -0.168984212031 -1646.01030231650 -0.230025012408 -1646.02909674527 -0.018794428765 -1646.04223905996 -0.013142314688 -1646.04319215411 -0.000953094150 -1646.04328866983 -0.000096515720 -1646.04330228433 -0.000013614505 -1646.04330293486 -0.000000650533 -1646.04330301698 -0.000000082112 -1646.04330302105 -0.000000004071 -1646.04330302250 -0.000000001449 -1646.04330302289 -0.000000000394 -1646.04330302264 0.000000000250 -1646.04330302278 -0.000000000135 -1646.04330302269 0.000000000090 -1646.04330302 16 1.641364041032e+03 -7.081138510966e+03 2.191179951566e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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. Fock matrices will be formed incrementally for 20 cycles. 9.70251825e-01 -6.87295233e-01 -4.05870540e-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 29 30 31 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004746370 -0.000780671 0.014232004 -0.014085529 -0.003795381 -0.001408477 0.014216616 0.012370402 0.003523581 -0.009929566 -0.012883524 -0.005214093 -0.011632796 0.004696406 -0.002299777 0.001849089 0.002065770 0.005644263 -0.008105793 0.003718341 0.003822943 0.001938605 -0.000096353 -0.001207075 0.000986171 -0.000296558 0.001588470 -0.002937066 0.000595666 -0.004296494 0.001701895 0.001073197 -0.005111004 0.005755165 -0.001378062 0.000892444 -0.004397878 -0.004916090 0.006288523 -0.002872495 -0.001236707 0.004203200 -0.000672938 0.000187770 -0.005481285 0.006020082 0.001619598 0.000747845 0.004318959 0.001148311 -0.002526107 0.003540764 0.005707075 -0.006855110 0.010357091 -0.006880713 -0.004829697 -0.000843282 -0.000508264 -0.000141951 0.001431428 -0.001471989 -0.001044824 0.000917013 0.000278779 -0.000602552 0.000800964 -0.001428804 0.000549396 -0.000700648 -0.000653263 0.000702051 -0.000270666 -0.000196040 0.000473293 -0.000870695 -0.000128906 -0.000749388 0.001304736 0.000594223 -0.000851877 -0.000125992 0.001033683 -0.001214862 -0.001451485 -0.000788978 0.001868785 0.001039291 0.001569437 0.000657119 -0.002027410 0.000781644 -0.001359344 0.014232004 0.004650124 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.04653615305 -1646.04653794628 -0.000001793225 -1646.04653793031 0.000000015965 -1646.04653797606 -0.000000045743 -1646.04653797769 -0.000000001632 -1646.04653797799 -0.000000000298 -1646.04653797812 -0.000000000133 -1646.04653797801 0.000000000113 -1646.04653797805 -0.000000000049 -1646.04653798 9 1.640829501471e+03 -7.057264288665e+03 2.179557587836e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT59538S Sat Nov 20 11:59:15 2021 9.23436655e-01 -6.80496151e-01 -5.72624305e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.046538 7.107E-9 2.66E-6 4.7206465,-7.9726174,3.2519709,2.126226,-4.0932706,-0.2073536 C01 [X(C14H12Cl2N2O1)] 1.1963645 -0.2660633 -0.376339 0.000000897 -0.000000994 0.000002443 0.000000120 0.000000263 0.000000944 -0.000005071 0.000003250 -0.000002014 0.000003586 0.000000397 0.000002396 0.000006947 -0.000003549 0.000000417 -0.000002302 -0.000007075 -0.000000738 0.000004276 0.000005721 -0.000003878 -0.000000181 -0.000000198 0.000006118 0.000003891 -0.000001779 0.000000976 -0.000001088 0.000000562 -0.000004561 -0.000000354 -0.000001164 -0.000002351 -0.000000256 0.000000484 -0.000001487 -0.000005388 0.000005077 -0.000005442 -0.000000051 -0.000000587 0.000002710 -0.000001795 0.000000315 0.000002012 -0.000000878 -0.000000333 -0.000001876 0.000002138 -0.000001335 -0.000000190 -0.000009432 0.000002360 0.000005465 0.000002976 -0.000006947 -0.000002370 0.000001047 0.000001262 0.000001290 -0.000000399 0.000000984 0.000001050 -0.000000489 0.000000767 0.000000023 0.000000483 -0.000000016 -0.000000178 0.000000675 -0.000000253 0.000001695 0.000000521 0.000000340 0.000000300 0.000000868 -0.000000037 -0.000000233 0.000000334 -0.000000534 0.000000029 0.000000340 -0.000000176 -0.000000468 -0.000000954 0.000000928 -0.000001045 -0.000000556 0.000000491 0.000000222 0.000000095 0.000001776 -0.000001260 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-322 PAULAPLA Optimization pyrifenox_E CONF43 gas EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrifenox_E CONF43 gas Redundant internal coordinates found in file. (old form). 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/gas/CONF43/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7595 1.7548 1.3997 1.4287 1.279 1.3357 1.336 1.5178 1.5157 1.0902 1.0901 1.4886 1.3997 1.3996 1.397 1.3986 1.3911 1.3899 1.0827 1.3906 1.0838 1.0876 1.3906 1.081 1.3908 1.0818 1.3947 1.0839 1.0863 1.0935 1.0904 1.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 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 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.1361 112.6662 117.3833 109.5436 109.1213 109.3695 109.7833 110.7162 108.277 125.4693 115.4571 118.7253 122.9966 119.4158 117.5587 121.738 120.8008 117.423 120.3863 117.6657 121.9155 121.7888 118.3386 119.8704 118.9898 119.6794 121.3276 124.2499 116.03 119.7201 118.6244 120.5241 120.8486 118.8002 120.9003 120.2983 118.9901 119.7008 121.3086 118.702 121.0551 120.2428 123.2507 116.2129 120.5364 110.8364 105.439 110.7404 109.9425 109.7028 110.1087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 174.4998 -62.4257 178.6458 59.5698 1.6509 174.7532 -0.0255 179.953 0.0152 -179.9582 91.3378 -81.5591 -148.4505 38.6526 -30.1743 156.9287 -81.9988 95.6964 158.1942 -24.1105 38.699 -143.6057 118.9532 -63.0524 -67.4507 110.5437 -4.5242 177.5988 177.4464 -0.4305 -177.6035 1.8525 0.4991 179.9552 178.1602 -1.198 0.3904 -178.9678 -177.9717 2.0506 -0.1798 179.8424 -178.0237 1.3574 -0.0915 179.2895 -0.0436 179.5668 -179.4915 0.1189 -0.4046 179.6645 178.9427 -0.9882 -179.6771 0.5732 0.9439 -178.8058 179.7442 -0.5079 0.1314 179.8793 0.2029 -179.8247 -179.8656 0.1068 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00068 0.00364 0.00493 0.00625 0.01476 0.01504 0.01679 0.01703 0.01742 0.01753 0.01927 0.01999 0.02173 0.02423 0.02431 0.02451 0.02708 0.02762 0.02990 0.03024 0.03344 0.03434 0.03819 0.04968 0.05492 0.06469 0.08061 0.08459 0.08492 0.10983 0.11288 0.11674 0.11974 0.12256 0.12439 0.12957 0.12988 0.13248 0.15681 0.16078 0.16646 0.17612 0.17816 0.18297 0.18472 0.18663 0.18898 0.19374 0.19810 0.20002 0.20944 0.22306 0.22715 0.24467 0.25206 0.25815 0.27710 0.28573 0.29702 0.31412 0.32804 0.32966 0.33391 0.33900 0.34117 0.34582 0.34616 0.34885 0.35104 0.35695 0.35986 0.36096 0.36252 0.36497 0.38909 0.41613 0.41860 0.43409 0.44017 0.46209 0.46272 0.47354 0.48269 0.49675 0.50620 0.54484 0.74283 Angle between quadratic step and forces= 73.11 degrees. 1 2 0.00017920 0.00000004 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.32504 3.31612 2.64509 2.69992 2.41692 2.52420 2.52469 2.86815 2.86420 2.06019 2.05994 2.81297 2.64497 2.64485 2.63986 2.64289 2.62873 2.62658 2.04606 2.62793 2.04804 2.05530 2.62793 2.04282 2.62829 2.04437 2.63564 2.04821 2.05278 2.06645 2.06049 2.06662 1.90478 1.96640 2.04872 1.91190 1.90453 1.90886 1.91608 1.93236 1.88979 2.18985 2.01511 2.07215 2.14670 2.08420 2.05179 2.12473 2.10837 2.04942 2.10114 2.05365 2.12783 2.12561 2.06540 2.09213 2.07676 2.08880 2.11757 2.16857 2.02511 2.08951 2.07039 2.10354 2.10921 2.07346 2.11011 2.09960 2.07677 2.08917 2.11723 2.07174 2.11281 2.09863 2.15113 2.02830 2.10376 1.93446 1.84026 1.93278 1.91886 1.91468 1.92176 3.04560 -1.08953 3.11796 1.03969 0.02881 3.05002 -0.00045 3.14077 0.00027 -3.14086 1.59415 -1.42348 -2.59095 0.67461 -0.52664 2.73892 -1.43115 1.67022 2.76101 -0.42081 0.67543 -2.50639 2.07613 -1.10047 -1.17724 1.92935 -0.07896 3.09968 3.09702 -0.00751 -3.09977 0.03233 0.00871 3.14081 3.10948 -0.02091 0.00681 -3.12358 -3.10619 0.03579 -0.00314 3.13884 -3.10710 0.02369 -0.00160 3.12919 -0.00076 3.13403 -3.13272 0.00208 -0.00706 3.13574 3.12314 -0.01725 -3.13596 0.01000 0.01647 -3.12075 3.13713 -0.00886 0.00229 3.13949 0.00354 -3.13853 -3.13925 0.00186 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00011 0.00050 0.00050 0.00051 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00004 0.00002 0.00003 0.00000 0.00005 0.00003 0.00009 0.00009 0.00010 0.00010 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00003 -0.00001 0.00001 0.00003 0.00003 0.00001 0.00002 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00011 0.00050 0.00050 0.00051 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00004 0.00002 0.00003 0.00000 0.00005 0.00003 0.00009 0.00009 0.00010 0.00010 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00003 -0.00001 0.00001 0.00003 0.00003 0.00001 0.00002 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 3.32505 3.31611 2.64507 2.69994 2.41693 2.52419 2.52468 2.86813 2.86421 2.06020 2.05994 2.81298 2.64497 2.64486 2.63986 2.64290 2.62873 2.62658 2.04606 2.62793 2.04804 2.05530 2.62793 2.04282 2.62829 2.04437 2.63565 2.04821 2.05278 2.06644 2.06049 2.06662 1.90478 1.96640 2.04873 1.91188 1.90455 1.90888 1.91607 1.93236 1.88977 2.18986 2.01510 2.07215 2.14672 2.08418 2.05177 2.12474 2.10836 2.04941 2.10114 2.05364 2.12783 2.12562 2.06540 2.09213 2.07676 2.08880 2.11757 2.16857 2.02512 2.08950 2.07039 2.10354 2.10921 2.07346 2.11010 2.09961 2.07677 2.08918 2.11723 2.07174 2.11280 2.09864 2.15113 2.02831 2.10375 1.93445 1.84024 1.93278 1.91887 1.91469 1.92176 3.04571 -1.08904 3.11845 1.04020 0.02882 3.05004 -0.00044 3.14076 0.00027 -3.14088 1.59412 -1.42351 -2.59097 0.67458 -0.52666 2.73889 -1.43111 1.67024 2.76104 -0.42080 0.67548 -2.50636 2.07621 -1.10038 -1.17714 1.92945 -0.07899 3.09967 3.09699 -0.00753 -3.09976 0.03232 0.00872 3.14080 3.10946 -0.02093 0.00682 -3.12358 -3.10618 0.03582 -0.00315 3.13885 -3.10707 0.02372 -0.00158 3.12921 -0.00076 3.13404 -3.13270 0.00210 -0.00706 3.13574 3.12315 -0.01724 -3.13595 0.01000 0.01648 -3.12075 3.13712 -0.00887 0.00228 3.13947 0.00354 -3.13852 -3.13925 0.00187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001067 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.165939e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7595 1.7548 1.3997 1.4287 1.279 1.3357 1.336 1.5178 1.5157 1.0902 1.0901 1.4886 1.3997 1.3996 1.397 1.3986 1.3911 1.3899 1.0827 1.3906 1.0838 1.0876 1.3906 1.081 1.3908 1.0818 1.3947 1.0839 1.0863 1.0935 1.0904 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 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 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.1361 112.6662 117.3833 109.5436 109.1213 109.3695 109.7833 110.7162 108.277 125.4693 115.4571 118.7253 122.9966 119.4158 117.5587 121.738 120.8008 117.423 120.3863 117.6657 121.9155 121.7888 118.3386 119.8704 118.9898 119.6794 121.3276 124.2499 116.03 119.7201 118.6244 120.5241 120.8486 118.8002 120.9003 120.2983 118.9901 119.7008 121.3086 118.702 121.0551 120.2428 123.2507 116.2129 120.5364 110.8364 105.439 110.7404 109.9425 109.7028 110.1087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 174.4998 -62.4257 178.6458 59.5698 1.6509 174.7532 -0.0255 179.953 0.0152 -179.9582 91.3378 -81.5591 -148.4505 38.6526 -30.1743 156.9287 -81.9988 95.6964 158.1942 -24.1105 38.699 -143.6057 118.9532 -63.0524 -67.4507 110.5437 -4.5242 177.5988 177.4464 -0.4305 -177.6035 1.8525 0.4991 179.9552 178.1602 -1.198 0.3904 -178.9678 -177.9717 2.0506 -0.1798 179.8424 -178.0237 1.3574 -0.0915 179.2895 -0.0436 179.5668 -179.4915 0.1189 -0.4046 179.6645 178.9427 -0.9882 -179.6771 0.5732 0.9439 -178.8058 179.7442 -0.5079 0.1314 179.8793 0.2029 -179.8247 -179.8656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1590.8636823805 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0330210010 0.000000 5.404804 0.000000 4.859618 8.065604 0.000000 3.971277 6.704894 1.399719 0.000000 6.282884 7.263558 5.640928 5.397787 0.000000 3.410620 6.876667 2.699901 2.488414 3.788281 0.000000 3.113911 6.039510 2.230418 1.278981 4.530683 1.517760 0.000000 2.747080 4.552204 3.602069 2.342709 4.707385 2.586712 1.488561 0.000000 4.680662 7.155747 3.374099 3.294027 2.417224 1.515671 2.477893 3.271931 0.000000 1.759533 4.006144 4.652471 3.444877 5.464296 3.291370 2.538530 1.399657 4.184647 0.000000 4.029082 4.013021 4.265134 2.995563 4.649928 3.583036 2.494227 1.399596 3.765044 2.393858 0.000000 5.891771 8.191145 3.275209 3.608666 2.797004 2.544861 3.254559 4.247133 1.396955 5.355583 4.515429 0.000000 4.991881 6.675790 4.692938 4.369051 1.335750 2.534580 3.366763 3.615785 1.398559 4.310894 3.872171 2.388943 0.000000 2.702579 2.716376 5.935872 4.647412 6.078183 4.571352 3.817837 2.439824 5.251855 1.391064 2.783262 6.433919 5.090217 0.000000 4.538460 2.726228 5.631928 4.318970 5.345584 4.786145 3.786079 2.437281 4.917296 2.780011 1.389929 5.741963 4.716973 2.424549 0.000000 3.997762 1.754814 6.328848 4.981702 6.006147 5.171744 4.284888 2.797415 5.540543 2.392157 2.393519 6.578521 5.247803 1.390641 1.390830 0.000000 7.051077 8.694628 4.542505 4.820242 2.402821 3.808186 4.465856 5.227411 2.401749 6.346902 5.208624 1.390640 2.715177 7.265634 6.280064 7.216554 0.000000 7.169661 8.235293 5.554613 5.558960 1.336009 4.251578 4.950157 5.378184 2.737516 6.346995 5.230929 2.396266 2.282705 7.066169 6.067515 6.922813 1.394722 0.000000 5.894172 8.882512 1.428735 2.304699 6.903027 4.122783 3.458357 4.645493 4.736862 5.682734 5.137163 4.424681 6.044489 6.891243 6.441672 7.201590 5.552271 6.673953 0.000000 2.775029 6.572599 3.666026 3.289919 3.975188 1.090208 2.139203 2.715606 2.145778 2.945801 3.854280 3.404246 2.647639 4.154850 4.847569 4.950845 4.532431 4.713169 5.058779 0.000000 3.878212 7.865520 2.360948 2.676273 4.521059 1.090075 2.142265 3.458925 2.157409 4.109266 4.504787 2.740335 3.362352 5.457468 5.763012 6.143222 4.094092 4.781177 3.719498 1.766978 0.000000 4.883339 4.871427 3.960777 2.865216 4.448424 3.717575 2.667126 2.137715 3.616452 3.372259 1.082730 4.041180 3.856447 3.865961 2.145512 3.378080 4.611247 4.765077 4.723911 4.246545 4.550019 0.000000 6.076989 8.751886 2.585582 3.296973 3.880668 2.752988 3.293221 4.528154 2.150662 5.680642 4.894540 1.083778 3.377816 6.864934 6.219515 7.075232 2.162331 3.391676 3.579698 3.755887 2.583176 4.364810 0.000000 4.401712 6.025904 5.196240 4.671379 2.059667 2.737581 3.496760 3.415864 2.155712 3.769566 3.792160 3.381484 1.087619 4.407125 4.424130 4.683411 3.802426 3.251780 6.580943 2.425855 3.670973 4.067925 4.287817 0.000000 2.827660 2.860621 6.781192 5.534821 6.869738 5.312717 4.688804 3.416707 6.084470 2.152015 3.864195 7.333685 5.866623 1.081013 3.405166 2.155033 8.186351 7.936663 7.731511 4.733676 6.136322 4.946893 7.767150 5.064735 0.000000 5.620122 2.867476 6.314949 5.051674 5.680498 5.640294 4.649136 3.418035 5.566251 3.861831 2.155617 6.234106 5.279081 3.402268 1.081836 2.150111 6.583029 6.298663 7.023697 5.784477 6.616906 2.484767 6.739136 5.083183 4.296025 0.000000 8.005609 9.599462 4.961484 5.420871 3.370935 4.699643 5.271998 6.113288 3.394771 7.301954 6.021259 2.159567 3.798249 8.236193 7.107979 8.131075 1.083866 2.154714 5.760765 5.503153 4.834520 5.299336 2.513308 4.885057 9.184763 7.326259 0.000000 8.191692 8.845288 6.548623 6.564238 2.060829 5.336781 5.995509 6.342602 3.823413 7.301925 6.055393 3.388417 3.251805 7.919594 6.769464 7.660508 2.159821 1.086283 7.595898 5.768824 5.854977 5.536930 4.304719 4.114721 8.783987 6.864270 2.492554 0.000000 5.688401 8.879985 2.085311 2.593190 7.676325 4.562301 3.752487 4.801421 5.431127 5.645079 5.409538 5.322323 6.707161 6.824584 6.627602 7.239021 6.520972 7.575990 1.093517 5.356676 4.146070 5.163792 4.534126 7.107679 7.573961 7.271340 6.801716 8.534805 0.000000 6.648758 9.889547 2.014848 3.221062 7.245488 4.588623 4.235186 5.546420 5.090119 6.575835 6.075342 4.568773 6.458349 7.836563 7.414878 8.186589 5.634532 6.876642 1.090364 5.546150 3.982186 5.611952 3.573192 7.085475 8.661489 7.988494 5.695061 7.759643 1.788303 0.000000 6.433021 8.735109 2.084204 2.568983 6.961308 4.636829 3.788028 4.773329 5.024208 5.935573 4.963496 4.596409 6.235875 7.020683 6.208515 7.121644 5.547385 6.646425 1.093606 5.617507 4.433368 4.381218 3.825454 6.826046 7.934430 6.640400 5.668903 7.489126 1.788327 1.790192 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3911022 0.2011084 0.1650489 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. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.19D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.09D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04653797807 -1646.04653798 1 1.640829501615e+03 -7.057264289635e+03 2.179557588663e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9561 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.08% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.39D-14 1.04D-09 XBig12= 2.56D+02 5.43D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.39D-14 1.04D-09 XBig12= 5.53D+01 1.11D+00. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 6.27D-01 6.48D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 4.01D-03 6.35D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 1.21D-05 3.80D-04. 90 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 2.23D-08 1.41D-05. 49 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 3.54D-11 5.22D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 4.86D-14 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 607 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.715 -21.147 205.727 -18.183 -12.451 170.773 354.155 -41.245 314.405 -41.774 -30.845 286.918 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT49830.300S Sat Nov 20 12:33:54 2021 9.23437514e-01 -6.80496463e-01 -5.72625375e-01 2.49715094e+02 -2.11470522e+01 2.05726564e+02 -1.81826268e+01 -1.24508141e+01 1.70772838e+02 -2.1234 -0.5809 -0.0014 0.0008 0.0012 2.8149 13.8949 24.6913 31.3473 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8251 24.6871 31.3436 57.0186 63.8798 102.7023 113.7088 144.5648 170.5397 172.5821 187.9273 201.4031 245.4213 293.1584 312.6462 334.3310 399.6641 403.1509 411.1390 435.2610 447.0430 473.3218 511.1563 527.1048 551.3242 588.8222 639.3111 676.8358 697.4149 730.6963 733.8620 756.7349 807.2405 832.7729 833.4574 859.0607 882.5463 899.0975 946.7334 956.0646 972.9264 976.7247 1008.0240 1040.0449 1046.7883 1064.2255 1067.4663 1099.9788 1117.2107 1144.8930 1169.6685 1171.6998 1190.9726 1211.9832 1215.6240 1241.7192 1279.2400 1290.5635 1298.9907 1326.8064 1342.2757 1375.2063 1408.9444 1456.8893 1461.8818 1477.5413 1493.3198 1501.9860 1504.2678 1508.8408 1586.1914 1609.2812 1623.6908 1627.9310 1680.0723 3018.2783 3074.5425 3087.3138 3123.6574 3126.7232 3134.2771 3147.7682 3176.2391 3191.6767 3191.8737 3208.8615 3214.8580 5.0361 8.7636 6.2457 3.6882 5.6768 2.6327 4.8251 4.6680 3.2239 2.8844 3.2712 8.9293 5.2886 7.4929 6.1946 4.4495 7.6954 3.0766 2.9904 3.4861 4.8966 4.3665 7.3472 5.3115 5.6589 3.6775 7.6276 6.7556 5.6898 2.1852 3.8940 3.6501 2.4462 2.2398 2.2667 2.9291 1.4154 5.5648 1.3846 2.0522 1.4143 1.4691 1.3846 4.7924 4.8474 2.6915 7.1389 3.0187 2.7362 1.5239 1.4165 1.2688 1.3884 1.6140 2.0995 1.5622 1.6039 3.2893 10.7583 1.4210 2.6587 1.2186 3.0065 2.2523 1.1399 1.0476 1.1253 2.5770 1.0762 2.0262 7.5850 5.2154 6.4704 5.5752 10.1338 1.0302 1.0583 1.1075 1.1053 1.1036 1.0902 1.0896 1.0905 1.0895 1.0959 1.0952 1.0929 0.0006 0.0031 0.0036 0.0071 0.0136 0.0164 0.0368 0.0575 0.0552 0.0506 0.0681 0.2134 0.1877 0.3794 0.3568 0.2930 0.7242 0.2946 0.2978 0.3891 0.5766 0.5764 1.1310 0.8695 1.0134 0.7512 1.8368 1.8234 1.6305 0.6874 1.2356 1.2315 0.9392 0.9152 0.9277 1.2736 0.6496 2.6504 0.7312 1.1052 0.7888 0.8257 0.8289 3.0542 3.1295 1.7960 4.7928 2.1520 2.0122 1.1769 1.1418 1.0263 1.1603 1.3968 1.8279 1.4191 1.5464 3.2278 10.6956 1.4738 2.8223 1.3578 3.5164 2.8167 1.4353 1.3475 1.4785 3.4253 1.4348 2.7179 11.2439 7.9580 10.0506 8.7053 16.8531 5.5298 5.8940 6.2197 6.3544 6.3570 6.3102 6.3607 6.4818 6.5391 6.5782 6.6445 6.6554 0.7611 1.0243 0.2181 0.6693 0.4671 3.4836 0.1676 1.1719 0.4532 0.4226 3.5212 0.1079 0.0512 0.1505 0.6161 3.7047 3.7720 1.7450 2.6629 10.6470 3.3821 1.4203 26.1076 3.5662 0.1966 12.2726 3.0433 1.0874 1.4898 29.6324 14.5964 12.4189 44.4635 17.5418 24.9052 7.7712 14.4867 116.7110 1.1407 4.6001 0.7447 1.3185 0.5119 32.2326 10.0129 5.9862 244.0281 15.4691 48.7789 12.6367 4.0837 1.1039 7.6770 4.2418 6.1154 2.0615 3.2029 0.8188 1.3297 4.1265 28.0633 6.8430 21.9882 33.2394 2.4461 8.1125 8.2423 52.5496 30.0713 15.0518 17.5468 11.8393 67.1237 1.4929 7.2709 84.5337 6.5299 29.2567 2.3922 15.2803 26.6809 11.4311 11.0453 3.2201 7.4020 0.2996 0.8451 0.01 0.01 0.01 0.08 0.06 -0.02 0.01 -0.09 0.01 0.01 -0.07 0.01 -0.05 0.00 0.20 0.04 -0.03 -0.02 0.03 -0.05 -0.00 0.04 -0.03 -0.01 -0.03 0.01 -0.01 0.03 0.01 -0.00 0.05 -0.03 -0.01 -0.15 0.07 -0.19 0.01 -0.03 0.18 0.05 0.03 -0.01 0.07 -0.01 -0.02 0.06 0.03 -0.02 -0.22 0.10 -0.17 -0.16 0.07 0.03 -0.02 -0.14 0.04 0.06 -0.08 0.00 0.08 -0.00 -0.05 0.06 -0.06 -0.02 -0.20 0.10 -0.34 0.10 -0.08 0.32 0.04 0.06 -0.00 0.08 -0.01 -0.03 -0.31 0.16 -0.31 -0.21 0.09 0.05 -0.03 -0.12 0.09 -0.02 -0.14 0.03 -0.04 -0.18 0.02 -0.02 -0.16 -0.09 0.12 0.17 0.10 0.05 -0.04 0.08 0.05 -0.06 0.04 -0.27 -0.01 -0.27 -0.01 -0.01 0.03 0.02 -0.05 0.02 0.03 -0.04 0.00 -0.06 0.00 -0.01 0.01 -0.07 -0.03 0.07 0.04 0.05 0.01 0.02 0.11 -0.20 -0.01 -0.19 0.03 -0.01 -0.00 0.10 0.10 0.08 0.08 0.08 0.05 -0.06 0.03 0.03 -0.20 0.01 -0.16 0.09 -0.04 0.09 -0.02 -0.02 0.02 0.02 0.02 0.05 0.09 0.07 0.08 0.12 0.04 0.24 -0.26 -0.03 -0.28 0.02 -0.03 -0.02 0.13 0.17 0.12 -0.01 0.05 0.12 -0.26 0.02 -0.22 0.10 -0.05 0.08 0.09 -0.02 0.12 0.11 -0.05 0.09 0.02 0.16 0.14 0.06 0.05 -0.02 0.02 0.01 -0.11 0.01 -0.02 -0.07 -0.18 -0.08 -0.02 0.03 -0.11 -0.02 0.01 -0.07 -0.02 0.01 -0.07 -0.01 -0.02 -0.08 0.02 0.03 0.06 0.05 -0.01 -0.16 -0.07 0.03 -0.01 0.10 -0.13 -0.11 -0.04 0.05 0.09 0.05 0.01 -0.13 -0.08 0.03 -0.00 -0.02 -0.02 0.02 0.13 -0.13 -0.02 0.06 0.05 0.11 -0.20 0.05 -0.16 0.01 0.05 -0.10 -0.07 -0.03 -0.26 -0.12 0.11 0.02 0.15 -0.17 -0.16 -0.11 0.07 0.19 0.10 0.00 -0.21 -0.14 0.02 0.07 0.20 -0.17 -0.00 0.08 0.07 0.08 -0.28 0.05 0.12 -0.22 0.03 0.20 -0.16 -0.07 -0.03 0.02 0.02 0.02 -0.03 0.03 0.05 0.06 0.02 0.03 0.05 0.05 -0.03 -0.01 -0.03 -0.01 0.08 -0.01 -0.02 0.07 -0.01 -0.02 0.05 -0.01 -0.03 0.03 -0.03 -0.02 0.02 0.02 -0.01 0.05 -0.07 -0.08 -0.07 0.05 -0.01 0.06 -0.02 -0.01 -0.00 0.03 0.00 0.03 0.01 0.00 -0.00 -0.07 -0.10 -0.15 -0.01 -0.07 -0.12 0.14 0.26 -0.10 -0.04 0.03 0.06 -0.04 -0.01 0.11 0.04 -0.01 0.07 -0.12 -0.09 -0.08 0.10 0.03 0.14 -0.04 -0.01 -0.02 0.06 0.01 0.03 -0.12 -0.13 -0.23 -0.02 -0.09 -0.18 0.13 0.23 -0.36 0.12 0.23 -0.04 0.25 0.47 -0.03 -0.00 -0.01 -0.03 0.00 0.13 0.13 0.08 0.07 0.06 0.05 -0.04 -0.02 0.09 0.04 0.06 -0.11 0.05 -0.05 -0.04 -0.03 -0.07 -0.06 -0.11 -0.11 -0.06 0.03 -0.05 -0.03 -0.05 -0.05 -0.11 -0.19 -0.16 -0.05 -0.00 -0.05 0.01 0.05 -0.00 -0.01 0.01 0.01 -0.11 -0.16 -0.11 -0.05 -0.03 -0.01 0.02 -0.02 0.01 0.10 0.00 0.07 0.20 0.03 0.15 -0.16 0.10 -0.10 -0.13 0.06 0.04 -0.15 -0.26 -0.22 -0.11 -0.02 -0.08 0.01 0.08 -0.01 0.03 0.08 0.07 -0.14 -0.20 -0.14 0.03 -0.05 0.02 0.17 -0.01 0.13 0.28 -0.02 0.19 0.22 0.14 0.21 0.21 -0.06 0.11 -0.02 0.01 0.01 -0.01 -0.00 -0.01 0.07 0.20 -0.11 0.04 0.10 -0.07 -0.02 -0.05 -0.01 -0.00 -0.04 0.03 0.00 0.02 -0.00 -0.00 0.01 0.01 0.02 -0.05 0.04 -0.00 0.01 0.01 0.00 0.02 0.02 -0.00 -0.05 0.01 0.01 -0.05 0.04 -0.00 0.01 0.00 0.00 0.02 0.01 -0.00 0.01 0.00 -0.04 -0.06 -0.04 -0.04 -0.06 -0.05 0.01 -0.05 0.11 -0.01 -0.05 0.02 -0.02 -0.07 0.01 0.01 0.02 0.02 -0.00 -0.05 0.02 0.03 -0.05 0.07 -0.01 0.00 -0.00 0.01 0.02 0.01 -0.06 -0.06 -0.07 -0.08 -0.06 -0.10 0.26 -0.15 0.58 0.12 0.25 -0.12 -0.37 -0.41 0.01 0.13 0.09 -0.07 -0.07 -0.05 0.06 -0.00 -0.06 0.12 0.05 0.06 -0.06 -0.06 -0.09 0.00 -0.05 -0.06 0.03 0.00 0.05 -0.07 0.03 0.10 -0.09 -0.01 -0.08 0.07 0.06 0.09 -0.05 -0.02 0.11 -0.08 -0.03 -0.09 0.05 -0.02 -0.08 0.07 0.05 0.07 -0.00 -0.05 0.08 -0.03 -0.02 0.05 0.00 -0.07 -0.10 -0.02 -0.09 -0.09 -0.04 0.09 -0.00 0.10 -0.09 -0.07 -0.00 -0.10 -0.10 0.04 -0.05 0.13 -0.10 -0.03 -0.09 0.06 -0.00 -0.08 0.09 0.08 0.05 0.03 -0.09 0.07 -0.02 -0.09 -0.10 -0.05 -0.12 -0.10 -0.11 -0.13 0.11 -0.20 -0.01 -0.25 0.40 0.50 0.15 0.11 -0.05 0.07 0.06 -0.05 -0.05 -0.02 0.03 -0.01 0.02 -0.01 -0.13 -0.04 -0.01 -0.04 0.03 0.00 -0.04 -0.13 -0.03 -0.10 -0.07 -0.02 -0.05 -0.02 -0.03 -0.04 -0.16 -0.03 -0.02 -0.01 0.02 0.11 0.09 -0.01 0.01 -0.13 -0.05 -0.06 -0.11 -0.02 0.00 -0.00 0.05 0.19 0.13 0.00 0.07 0.05 0.03 0.03 0.02 0.05 0.01 0.11 0.22 0.01 0.07 0.03 -0.03 -0.11 0.02 -0.02 -0.12 0.04 0.17 0.12 -0.01 0.02 -0.18 -0.08 -0.10 -0.16 -0.03 -0.03 -0.03 0.09 0.30 0.20 0.06 0.07 0.07 0.10 0.03 0.26 0.38 -0.10 0.08 0.26 0.21 0.11 0.18 -0.06 0.04 0.04 -0.07 -0.07 -0.01 -0.05 -0.05 -0.03 -0.04 0.04 -0.04 -0.06 0.05 0.01 0.01 0.00 -0.03 0.01 0.01 -0.02 -0.02 0.02 0.00 0.03 0.01 -0.05 0.01 -0.01 0.04 0.12 0.08 -0.01 -0.03 -0.03 -0.04 -0.01 -0.01 -0.03 0.02 -0.02 0.08 0.22 0.15 -0.01 -0.02 -0.01 0.04 0.10 0.07 -0.01 -0.02 0.01 0.02 -0.01 0.02 0.02 0.05 -0.03 -0.04 0.02 0.00 -0.03 0.03 0.03 -0.04 -0.12 -0.08 -0.06 -0.02 -0.01 -0.04 0.04 -0.03 0.10 0.29 0.20 -0.05 -0.12 -0.08 -0.00 -0.04 0.02 0.06 -0.02 0.05 0.36 -0.16 0.17 0.14 0.41 -0.32 -0.41 -0.02 0.00 0.13 0.06 0.01 0.03 0.03 0.01 -0.03 -0.05 0.03 -0.02 -0.04 0.04 0.01 0.02 -0.00 -0.08 0.03 0.03 -0.02 -0.01 0.01 -0.01 -0.01 -0.04 -0.08 0.02 0.02 -0.01 -0.07 -0.06 0.02 0.04 0.00 -0.08 -0.03 0.03 -0.05 0.04 0.00 -0.04 -0.14 -0.09 0.02 0.05 0.02 -0.01 -0.05 -0.04 -0.03 -0.06 0.02 0.02 -0.03 0.01 -0.03 0.04 -0.06 -0.11 0.04 0.01 -0.08 0.05 0.08 0.04 0.10 0.04 -0.12 -0.06 0.04 -0.05 0.09 -0.01 -0.05 -0.19 -0.12 0.04 0.13 0.08 -0.02 -0.10 0.02 0.07 -0.05 0.01 0.30 -0.16 0.16 0.10 0.39 -0.40 -0.50 -0.03 -0.02 -0.08 0.04 -0.04 -0.06 0.00 0.07 -0.02 -0.10 0.08 -0.01 -0.07 0.06 -0.02 -0.03 0.01 0.10 -0.03 -0.01 0.03 0.02 0.01 0.02 0.04 -0.02 0.14 -0.03 0.03 -0.01 0.02 -0.05 -0.02 0.02 -0.04 0.14 0.04 0.03 0.09 -0.06 0.06 -0.02 -0.02 -0.07 -0.04 -0.02 -0.06 -0.04 -0.01 -0.06 0.03 0.08 -0.02 -0.07 0.03 -0.06 0.05 0.03 -0.02 0.13 -0.03 0.02 0.07 -0.07 -0.06 -0.02 0.03 -0.04 0.20 0.07 0.04 0.12 -0.11 0.11 -0.01 -0.03 -0.07 -0.04 -0.03 -0.07 0.01 0.13 -0.04 -0.18 0.06 -0.14 0.40 -0.18 0.12 0.18 0.40 -0.31 -0.36 0.01 0.03 0.23 -0.07 -0.01 -0.02 0.16 -0.18 -0.11 0.09 0.08 -0.13 0.00 0.04 -0.05 -0.10 0.03 0.10 -0.06 -0.05 -0.09 0.02 0.05 -0.09 0.03 0.09 0.14 -0.10 -0.09 -0.09 -0.02 0.07 -0.10 -0.01 0.07 0.14 0.02 -0.09 0.06 -0.16 -0.03 -0.14 -0.08 0.06 -0.12 -0.08 0.05 -0.13 -0.06 0.04 0.04 0.09 -0.02 -0.05 0.02 0.03 0.03 0.10 0.14 0.22 -0.01 0.03 0.06 -0.14 -0.16 -0.11 -0.00 0.07 0.22 0.08 -0.13 0.07 -0.27 -0.02 -0.13 -0.10 0.06 -0.13 -0.09 0.04 0.03 0.20 -0.01 -0.14 0.06 0.08 0.06 0.08 0.07 0.02 0.14 0.27 0.14 0.08 0.11 0.03 -0.01 0.04 -0.06 0.04 -0.10 0.05 -0.07 -0.10 0.02 -0.13 -0.05 0.05 0.08 -0.01 -0.06 0.03 -0.06 0.01 -0.06 -0.11 -0.05 -0.12 -0.06 0.01 0.07 0.13 -0.03 -0.06 -0.00 -0.07 -0.03 0.01 0.06 0.04 0.20 0.10 0.10 0.17 -0.03 0.02 0.08 -0.04 0.08 0.12 -0.05 0.07 0.10 0.01 0.01 0.02 -0.06 0.03 -0.17 0.11 -0.10 -0.07 -0.14 -0.03 -0.11 -0.07 0.03 -0.01 -0.10 -0.03 -0.02 0.08 0.02 0.28 0.18 0.16 0.29 -0.00 0.02 0.11 -0.02 0.15 0.16 -0.00 -0.04 -0.00 -0.18 0.01 -0.42 0.10 -0.09 -0.09 0.09 -0.10 0.02 0.19 -0.12 -0.09 -0.01 -0.01 0.00 -0.17 0.12 -0.08 0.25 -0.16 0.05 0.30 0.11 0.01 -0.02 -0.01 -0.02 0.10 -0.02 0.11 0.17 0.02 0.04 0.08 0.02 0.03 -0.02 0.00 0.00 0.02 0.02 0.00 -0.06 0.02 0.06 -0.07 -0.02 -0.08 -0.08 -0.00 -0.09 -0.04 -0.01 0.03 -0.12 -0.05 0.07 -0.16 -0.01 0.04 -0.03 -0.03 -0.03 0.06 -0.02 0.10 0.00 -0.11 -0.12 0.11 -0.06 0.12 0.17 0.04 0.08 -0.12 0.10 0.02 -0.12 -0.03 -0.13 -0.14 -0.00 -0.19 0.03 -0.07 0.09 -0.11 -0.08 0.05 -0.03 -0.04 -0.04 0.17 -0.02 0.25 -0.02 -0.09 -0.06 0.03 -0.18 -0.39 -0.23 -0.01 -0.05 0.06 0.07 -0.10 -0.10 -0.02 0.03 0.16 0.17 -0.05 0.04 -0.16 0.23 -0.02 -0.04 0.01 -0.01 0.04 0.08 -0.03 -0.13 0.16 -0.05 -0.17 -0.04 0.05 -0.04 -0.03 -0.09 -0.04 -0.08 0.02 -0.13 -0.03 0.05 -0.00 -0.04 0.03 -0.06 -0.02 -0.04 0.07 -0.05 0.09 0.10 0.03 0.02 0.15 -0.01 0.01 0.03 -0.01 -0.02 0.01 0.02 -0.13 0.04 -0.03 -0.00 0.18 0.07 -0.06 0.02 0.18 0.03 -0.20 -0.05 0.08 0.02 -0.06 0.03 -0.10 -0.01 -0.05 0.09 -0.06 0.19 0.17 0.06 0.01 0.08 -0.01 -0.04 0.02 0.05 -0.43 0.24 0.01 -0.20 -0.30 -0.07 -0.05 0.06 -0.04 -0.02 -0.02 0.06 0.06 -0.03 -0.03 0.02 -0.05 0.17 0.12 0.16 -0.07 -0.03 -0.05 0.02 -0.14 0.06 -0.01 -0.02 0.08 -0.08 -0.05 -0.09 -0.12 0.07 -0.05 -0.06 0.00 -0.09 -0.04 -0.07 -0.06 -0.10 0.09 0.00 -0.05 0.06 -0.08 -0.01 0.03 -0.01 0.04 -0.01 0.09 0.06 0.05 0.07 0.10 0.02 0.06 -0.00 -0.04 0.02 0.00 -0.14 0.05 0.01 -0.25 0.29 -0.14 -0.30 -0.03 0.22 -0.09 -0.09 -0.13 0.14 0.04 -0.08 0.07 -0.14 0.01 0.04 -0.00 0.05 -0.04 0.17 0.12 0.02 0.12 0.01 -0.10 0.04 0.00 -0.12 0.04 0.04 -0.10 0.04 -0.25 -0.37 0.16 0.09 -0.08 0.16 -0.18 0.18 -0.03 -0.03 0.09 0.03 -0.05 0.01 -0.11 0.08 -0.03 -0.02 -0.01 -0.08 0.07 0.01 0.00 -0.01 -0.00 0.01 0.06 -0.02 0.02 -0.01 -0.03 0.02 0.06 -0.03 -0.05 0.12 0.06 0.01 -0.02 -0.04 0.03 -0.03 0.02 -0.05 -0.09 0.20 -0.15 -0.14 0.17 -0.09 -0.21 0.19 0.02 0.00 0.04 -0.03 -0.01 0.00 0.01 -0.03 -0.04 -0.19 0.22 -0.10 -0.17 0.04 0.20 -0.12 0.29 0.03 -0.00 -0.01 -0.08 0.06 -0.06 0.07 0.06 -0.14 0.31 -0.32 -0.14 0.21 0.04 0.03 0.07 -0.05 -0.01 -0.02 -0.07 0.03 -0.02 -0.01 -0.11 -0.05 0.03 -0.03 -0.05 -0.02 0.05 -0.06 0.04 -0.03 -0.01 -0.05 -0.00 0.04 -0.01 0.06 -0.02 0.06 0.03 0.05 0.15 -0.09 -0.01 0.00 0.02 0.01 -0.01 -0.04 -0.02 -0.01 0.02 0.07 -0.02 -0.02 -0.03 -0.06 -0.13 -0.07 0.01 0.02 0.10 -0.08 0.04 -0.07 -0.04 -0.06 0.02 0.00 0.05 0.10 0.02 0.06 0.12 -0.07 -0.02 -0.11 0.05 0.00 0.01 -0.02 0.03 0.04 0.32 -0.35 0.16 0.29 -0.05 -0.34 -0.12 -0.23 -0.17 0.04 0.01 0.20 -0.17 0.08 -0.22 -0.04 -0.16 -0.02 -0.01 0.09 0.14 -0.14 -0.07 -0.23 0.11 -0.00 0.08 0.01 0.01 0.02 -0.01 0.07 0.03 -0.03 0.04 0.04 -0.00 0.02 -0.02 0.00 -0.01 -0.00 -0.01 -0.00 0.04 0.01 0.05 -0.02 -0.07 0.01 -0.15 0.09 -0.06 -0.03 0.00 -0.00 0.01 -0.00 -0.02 0.00 -0.05 0.02 -0.01 -0.01 -0.00 -0.01 -0.02 -0.07 -0.03 -0.13 0.00 -0.14 0.07 0.03 0.15 -0.02 -0.02 -0.01 0.01 0.02 0.04 0.01 0.04 0.04 0.11 -0.01 0.18 0.00 -0.01 -0.03 -0.02 0.02 0.02 0.22 -0.22 0.09 0.20 -0.02 -0.24 -0.04 -0.13 -0.07 -0.27 -0.01 -0.31 0.21 0.07 0.37 -0.03 -0.07 -0.03 0.02 0.04 0.05 0.24 -0.04 0.38 -0.04 -0.02 -0.12 -0.01 0.02 0.02 -0.02 0.03 -0.01 -0.05 0.04 0.04 0.01 0.03 -0.06 -0.01 -0.01 0.01 -0.10 -0.10 -0.09 -0.03 0.13 -0.08 -0.03 0.00 -0.05 -0.08 0.04 0.17 0.00 -0.02 0.08 -0.00 -0.01 0.08 0.07 -0.03 0.05 -0.04 0.04 0.04 0.01 -0.13 0.01 0.01 0.02 -0.06 0.04 -0.02 -0.02 -0.07 -0.03 -0.03 0.07 0.01 0.06 0.02 0.05 0.02 0.00 0.05 -0.01 0.02 0.05 0.04 0.12 -0.09 -0.04 -0.21 0.28 0.03 -0.21 -0.00 0.44 -0.01 -0.27 -0.05 -0.00 0.04 -0.17 0.01 -0.03 -0.07 -0.11 -0.12 -0.11 0.12 0.02 0.05 -0.01 0.07 -0.03 0.04 0.06 0.10 0.27 -0.20 -0.08 0.14 0.10 0.14 0.23 -0.16 -0.08 0.03 0.06 -0.07 -0.00 -0.01 0.03 -0.01 -0.06 0.08 0.08 0.16 -0.14 0.07 0.02 0.05 -0.01 -0.08 -0.02 -0.06 -0.12 0.03 -0.08 -0.16 0.04 -0.08 -0.02 -0.09 -0.16 -0.11 -0.05 0.10 0.05 0.19 0.02 0.04 0.05 0.02 0.02 -0.01 -0.06 0.14 0.07 0.06 -0.12 -0.02 -0.01 -0.06 -0.08 0.01 0.04 0.00 -0.01 0.05 -0.07 -0.03 0.00 0.02 0.09 -0.11 0.05 0.07 -0.02 -0.10 0.23 0.25 0.40 0.12 0.06 0.16 0.06 0.06 0.07 -0.02 0.42 0.20 0.15 -0.14 -0.05 0.05 0.01 0.05 -0.06 0.05 -0.14 0.00 -0.02 0.01 -0.01 0.03 -0.06 -0.11 0.05 0.05 0.00 0.00 0.03 0.02 -0.01 -0.01 -0.06 0.01 -0.04 -0.05 -0.02 0.03 -0.07 0.01 -0.14 0.05 -0.03 0.09 0.01 0.05 0.01 -0.04 -0.09 -0.12 0.14 -0.01 0.23 -0.05 -0.22 -0.17 -0.01 0.12 0.00 -0.04 0.02 -0.05 0.01 0.01 0.00 0.06 0.10 0.07 -0.06 -0.03 -0.06 0.00 0.02 0.02 -0.02 0.02 -0.04 0.09 0.03 0.10 0.02 -0.00 0.00 0.04 -0.10 0.10 -0.00 -0.12 0.01 0.04 0.33 0.12 -0.19 0.02 -0.30 -0.09 0.02 -0.17 0.16 0.35 0.25 -0.12 -0.05 -0.06 -0.11 -0.00 -0.18 0.17 0.04 0.24 0.05 -0.02 -0.01 0.02 0.05 0.09 0.08 -0.04 -0.02 0.05 -0.05 0.03 0.17 -0.08 0.04 0.19 -0.06 0.01 0.09 0.00 0.05 -0.01 0.00 -0.05 0.00 -0.05 -0.01 -0.09 0.02 -0.01 -0.23 0.08 0.05 0.04 -0.02 0.08 -0.24 0.14 0.14 -0.18 0.06 -0.01 -0.01 0.02 0.00 0.01 0.00 0.00 -0.23 0.08 -0.05 -0.10 0.15 -0.14 -0.03 0.04 -0.13 -0.01 0.02 -0.02 0.04 0.03 0.02 0.07 -0.10 -0.09 0.13 -0.17 0.10 0.02 -0.11 -0.23 -0.12 -0.06 0.03 -0.05 0.03 -0.09 -0.03 0.02 -0.06 -0.40 0.15 -0.22 -0.09 0.18 -0.12 -0.04 -0.00 -0.08 0.05 0.03 0.06 0.01 -0.05 -0.06 0.06 -0.17 -0.18 0.01 -0.05 -0.06 0.01 0.01 0.01 0.03 -0.03 -0.00 -0.03 -0.05 -0.08 -0.02 0.08 0.10 -0.03 -0.02 0.13 0.12 0.21 -0.00 0.06 0.16 0.09 -0.03 0.03 0.02 -0.04 0.10 -0.19 -0.11 -0.19 -0.12 -0.04 0.01 0.00 0.05 -0.10 -0.02 -0.06 -0.01 0.01 -0.03 0.04 0.00 -0.04 -0.02 -0.06 0.04 0.16 0.08 0.02 -0.11 0.03 -0.11 -0.15 -0.02 0.09 -0.08 -0.05 0.23 0.21 0.08 0.20 0.27 -0.10 -0.03 0.00 0.01 0.08 -0.16 0.19 0.03 -0.12 0.15 -0.04 0.12 0.02 -0.09 -0.16 -0.15 0.10 0.01 0.17 -0.11 -0.17 -0.09 0.18 -0.14 -0.07 0.09 0.04 0.08 0.18 -0.13 -0.09 -0.01 -0.03 0.05 0.03 -0.00 -0.02 -0.01 0.00 -0.05 -0.00 0.05 0.04 0.13 -0.01 0.04 -0.03 -0.18 0.22 -0.08 -0.18 0.21 0.03 0.09 -0.09 -0.15 -0.11 -0.14 0.07 -0.04 -0.10 -0.07 0.12 -0.14 -0.04 0.08 0.01 0.03 -0.02 -0.06 0.07 -0.03 -0.00 -0.13 0.05 -0.06 -0.00 0.04 0.07 0.03 0.10 0.04 0.01 0.13 -0.12 0.03 -0.03 -0.02 0.10 -0.10 0.30 0.07 -0.09 0.16 -0.13 0.14 -0.21 0.18 0.15 0.16 0.14 0.08 0.10 0.10 -0.08 0.02 -0.29 -0.00 -0.06 0.15 0.01 0.21 -0.07 0.15 -0.14 0.05 -0.04 -0.02 0.03 0.00 0.06 0.10 -0.07 -0.05 0.01 0.02 -0.00 -0.01 -0.01 -0.00 0.06 0.01 0.03 0.01 -0.07 -0.04 0.02 -0.01 -0.03 -0.07 -0.07 -0.06 0.00 -0.01 -0.08 0.04 0.13 0.12 -0.01 -0.04 0.04 -0.06 -0.09 -0.04 0.04 0.05 0.08 -0.03 0.03 0.02 0.01 -0.01 -0.00 -0.05 -0.08 -0.05 -0.01 -0.14 -0.06 0.09 0.26 0.16 -0.01 0.03 -0.00 0.03 0.05 -0.01 -0.02 0.02 0.01 -0.19 -0.04 -0.15 -0.13 -0.09 0.05 -0.00 -0.15 -0.02 -0.03 0.05 -0.04 -0.01 0.04 -0.04 -0.14 -0.29 -0.22 -0.13 -0.56 -0.35 -0.03 -0.02 -0.05 0.01 0.06 0.00 -0.08 0.06 0.02 -0.02 -0.06 -0.08 -0.08 0.05 0.03 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.01 0.02 0.01 -0.01 -0.05 -0.12 0.40 0.05 0.03 -0.07 0.01 -0.04 -0.12 0.02 0.01 0.01 -0.01 0.13 -0.07 -0.07 0.01 0.02 -0.00 -0.00 0.04 -0.01 0.10 -0.32 -0.05 0.23 0.14 -0.14 -0.00 -0.02 -0.01 -0.03 -0.01 -0.02 0.00 0.03 0.02 -0.26 -0.12 0.16 -0.09 0.07 0.07 -0.02 0.02 0.01 0.09 -0.06 0.05 0.04 -0.07 -0.02 -0.02 0.02 -0.04 0.20 -0.24 -0.14 0.23 -0.08 -0.14 -0.01 -0.07 -0.04 -0.07 -0.07 -0.06 -0.28 0.08 0.15 0.23 -0.10 -0.11 -0.04 0.03 0.02 -0.02 -0.01 -0.02 -0.04 0.03 0.02 -0.00 -0.03 0.05 -0.07 0.02 0.01 0.06 -0.01 -0.00 -0.01 0.04 0.07 -0.00 0.00 -0.01 -0.05 -0.00 -0.04 -0.10 0.08 0.02 -0.06 0.14 -0.13 0.01 -0.02 0.01 -0.14 0.07 -0.07 0.34 0.06 -0.29 0.01 -0.01 0.01 0.02 -0.01 -0.01 -0.24 -0.04 0.20 0.20 -0.10 0.06 0.09 -0.10 0.09 -0.01 0.00 0.00 0.01 0.01 0.01 0.04 -0.05 -0.05 0.11 -0.11 0.09 -0.03 -0.07 -0.30 0.36 0.04 -0.28 0.00 0.00 -0.03 0.01 -0.01 -0.02 -0.24 -0.01 0.21 -0.05 -0.05 0.16 -0.03 0.00 -0.02 0.01 0.01 0.00 0.04 -0.05 -0.04 0.04 -0.05 -0.04 0.05 -0.05 -0.05 -0.00 0.02 -0.02 -0.01 0.00 -0.00 0.03 0.00 -0.02 -0.04 -0.02 0.14 0.12 -0.00 0.06 -0.07 -0.10 0.00 0.10 0.33 -0.12 0.01 0.07 0.11 -0.04 -0.15 0.01 -0.03 -0.14 -0.02 -0.04 -0.13 0.04 -0.12 -0.03 -0.01 0.07 -0.06 -0.15 0.05 0.05 0.02 0.06 0.05 0.05 -0.01 -0.08 -0.07 -0.10 0.04 0.15 -0.02 0.15 -0.11 0.03 -0.03 -0.03 -0.12 -0.18 -0.02 -0.15 -0.24 -0.15 -0.02 -0.19 0.06 0.03 0.07 -0.08 0.05 0.00 -0.18 0.10 0.28 0.15 0.19 0.17 0.11 -0.03 -0.10 0.25 -0.06 0.14 -0.22 0.04 -0.04 -0.03 0.03 -0.02 -0.00 0.05 -0.05 -0.04 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.02 -0.06 -0.01 -0.13 -0.02 -0.01 -0.02 -0.01 0.03 -0.00 0.01 0.05 0.04 -0.07 -0.02 -0.10 -0.00 -0.05 -0.02 -0.02 -0.03 0.00 0.02 0.00 0.07 0.07 -0.01 0.08 0.03 0.01 0.01 0.01 0.02 0.01 -0.00 -0.03 -0.02 -0.11 0.00 -0.12 0.06 0.03 0.09 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.05 -0.03 -0.10 -0.03 0.28 0.02 0.41 0.30 0.01 0.42 0.05 0.08 0.05 0.02 0.03 0.01 0.07 -0.02 0.16 0.31 0.04 0.47 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.03 0.03 -0.01 0.01 0.00 0.01 0.02 -0.01 -0.08 -0.12 -0.01 0.02 0.03 0.07 -0.02 0.03 0.09 -0.13 -0.03 0.12 0.21 0.11 0.01 0.03 0.01 -0.12 -0.08 -0.16 -0.00 -0.05 -0.07 0.01 0.01 -0.02 -0.04 0.03 0.01 -0.10 0.10 0.03 0.02 0.08 0.09 -0.10 -0.07 -0.08 0.04 -0.01 -0.00 -0.01 -0.04 -0.01 -0.04 0.06 0.05 -0.19 0.15 -0.19 0.03 0.08 0.43 -0.16 -0.34 -0.33 -0.05 -0.02 -0.02 -0.07 0.02 -0.03 -0.01 0.34 0.21 -0.01 0.02 0.05 0.02 0.02 -0.03 -0.03 -0.04 -0.05 -0.08 0.08 0.05 -0.04 -0.01 -0.03 -0.08 0.07 0.06 0.01 -0.03 0.03 0.03 -0.02 0.01 -0.07 0.01 -0.03 0.02 -0.08 -0.02 0.03 -0.02 0.00 0.10 -0.01 0.10 0.18 0.08 -0.09 0.04 -0.13 -0.11 -0.03 -0.04 -0.02 -0.05 0.17 -0.03 0.04 0.01 0.00 -0.06 -0.00 -0.01 0.01 -0.02 -0.04 -0.16 0.04 -0.04 -0.02 -0.10 0.03 -0.07 0.10 0.02 -0.07 0.00 0.00 -0.01 0.04 -0.04 -0.04 0.06 0.05 -0.13 0.07 -0.08 0.05 0.02 0.32 0.06 0.37 0.12 0.18 0.03 0.27 0.14 0.01 0.17 -0.19 -0.10 -0.11 0.06 0.03 0.11 0.17 -0.05 0.37 0.15 0.04 0.20 -0.02 0.04 0.04 -0.04 0.09 0.08 -0.01 0.03 0.03 -0.01 0.02 -0.02 -0.02 0.01 -0.01 0.03 0.00 0.01 -0.03 -0.04 -0.04 -0.01 0.06 0.07 0.01 -0.07 0.09 -0.01 0.02 -0.05 -0.06 0.01 0.01 0.06 0.03 0.08 -0.00 -0.06 0.08 -0.01 0.02 -0.01 0.00 0.00 -0.12 -0.08 0.04 -0.02 0.02 -0.05 0.06 0.01 0.05 -0.07 0.09 -0.04 0.01 0.06 -0.00 -0.09 -0.06 -0.06 -0.07 0.00 0.00 0.00 -0.06 -0.06 0.03 -0.06 -0.13 0.12 0.06 -0.07 0.03 0.21 -0.02 0.28 0.00 0.04 0.11 -0.04 -0.00 0.01 -0.05 0.03 -0.07 0.47 0.11 0.55 0.19 -0.05 0.31 -0.03 0.02 0.01 0.00 -0.05 -0.05 -0.03 0.02 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.02 0.01 0.01 -0.03 0.01 0.03 -0.04 0.07 0.02 -0.09 -0.10 -0.01 -0.02 0.03 0.01 0.05 0.07 0.03 -0.01 0.01 -0.01 0.01 0.02 -0.07 -0.02 -0.10 -0.02 0.07 -0.00 -0.03 -0.04 0.04 0.03 0.01 0.04 -0.05 -0.03 -0.12 0.02 -0.05 0.07 0.01 0.09 0.00 -0.06 -0.01 -0.05 0.02 0.01 -0.02 -0.02 -0.07 -0.16 0.02 -0.11 -0.16 -0.10 0.10 0.47 0.28 0.02 -0.03 -0.03 -0.04 0.03 0.04 0.05 -0.01 -0.02 0.26 0.48 0.40 0.07 0.11 -0.09 -0.01 -0.05 -0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.01 -0.01 -0.01 -0.01 0.02 -0.02 -0.02 0.01 -0.01 0.02 -0.00 0.01 -0.03 -0.04 -0.06 0.01 -0.03 -0.03 0.10 0.03 0.03 0.04 -0.03 -0.02 -0.03 0.05 0.05 -0.03 -0.01 -0.04 -0.02 -0.06 0.09 -0.03 -0.04 -0.08 -0.02 0.00 0.05 0.02 -0.02 0.00 -0.01 -0.05 0.08 -0.03 -0.00 -0.15 0.11 -0.01 0.04 -0.04 -0.00 0.05 0.03 0.03 0.02 -0.01 0.02 0.02 -0.03 0.19 -0.09 0.09 0.12 0.28 0.18 0.36 0.27 -0.08 0.01 -0.06 0.03 -0.01 0.01 -0.09 0.00 0.02 0.07 0.56 0.25 -0.19 -0.08 -0.19 -0.07 0.02 -0.12 -0.04 0.03 0.02 -0.01 -0.03 -0.04 -0.04 0.03 0.03 0.00 -0.01 0.01 0.01 -0.00 -0.00 0.02 -0.00 0.02 -0.01 0.04 -0.03 0.06 -0.08 0.01 0.01 0.15 -0.13 -0.10 -0.12 0.07 0.03 0.06 0.03 0.10 0.01 0.13 0.02 0.00 -0.05 -0.01 -0.04 -0.02 -0.09 0.00 -0.02 0.04 -0.05 -0.04 0.03 0.02 -0.04 -0.02 -0.06 0.02 -0.04 0.03 0.01 -0.12 -0.01 0.02 -0.04 0.04 -0.08 0.01 -0.02 -0.01 0.12 0.12 -0.04 0.02 0.15 -0.18 0.03 0.19 0.08 0.04 0.02 0.14 -0.05 -0.05 -0.18 0.08 -0.01 -0.00 0.12 0.25 0.22 0.24 -0.10 0.58 0.17 0.06 0.27 -0.00 -0.01 -0.01 0.01 -0.03 -0.04 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.04 0.03 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.14 -0.09 -0.00 -0.01 -0.01 0.02 0.05 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.05 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.26 0.78 0.53 0.01 0.04 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.23 -0.01 -0.12 0.37 0.00 0.18 -0.01 0.03 0.01 -0.08 -0.07 -0.19 0.08 -0.08 0.06 0.05 0.04 0.05 0.02 -0.01 0.04 -0.03 -0.03 0.04 -0.03 0.01 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.03 -0.06 -0.03 0.08 -0.03 0.05 -0.11 0.07 -0.02 0.01 0.01 -0.00 -0.03 -0.01 -0.01 -0.01 -0.07 0.06 0.04 -0.15 -0.07 -0.24 -0.12 -0.07 -0.04 0.02 -0.01 0.02 0.05 0.01 0.03 -0.14 0.01 -0.19 -0.11 0.05 0.05 -0.05 0.24 0.03 0.12 0.02 0.14 0.05 -0.02 0.03 0.12 -0.07 0.01 -0.07 0.37 0.42 0.14 -0.05 -0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.00 0.01 0.01 -0.00 0.02 -0.00 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.01 0.00 0.03 0.00 0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.00 0.03 -0.08 -0.00 -0.12 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.03 0.00 0.05 -0.03 -0.00 -0.05 -0.00 0.00 -0.00 -0.01 0.01 -0.03 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 -0.17 -0.01 -0.24 0.43 0.03 0.68 0.00 -0.00 -0.00 0.01 0.03 0.02 -0.16 -0.01 -0.25 0.20 0.01 0.32 0.01 -0.01 -0.00 -0.00 0.02 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.03 0.07 -0.08 -0.06 0.01 -0.03 -0.01 -0.11 0.12 0.15 -0.01 -0.02 -0.08 0.01 0.04 0.02 -0.01 0.02 0.02 -0.01 -0.01 -0.00 0.00 0.02 0.03 0.03 -0.03 -0.04 0.03 -0.02 -0.04 -0.01 0.01 0.01 -0.01 -0.04 -0.02 0.01 0.00 -0.00 0.01 0.01 0.00 -0.01 0.01 0.03 -0.03 0.04 0.04 0.22 -0.37 0.47 0.20 0.24 -0.45 -0.06 -0.19 -0.10 0.13 -0.01 0.05 0.08 -0.05 0.04 -0.02 -0.01 -0.01 0.11 0.22 0.15 -0.02 0.09 -0.05 -0.13 0.03 -0.07 -0.02 0.03 0.03 -0.03 0.05 0.05 -0.02 0.04 0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.02 -0.02 0.00 -0.01 -0.00 -0.04 0.03 0.03 0.00 -0.01 -0.01 0.02 0.03 0.02 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.04 -0.10 -0.07 0.02 -0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.02 -0.00 0.03 0.09 0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.10 0.11 0.06 0.08 -0.12 0.18 0.60 0.38 -0.02 -0.01 -0.07 0.00 -0.01 -0.01 0.01 0.08 0.05 -0.17 -0.48 -0.32 0.00 0.03 -0.00 0.03 0.01 0.08 -0.01 0.01 0.01 -0.01 0.02 0.02 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.01 -0.02 -0.00 0.03 0.02 0.02 -0.01 0.01 -0.01 -0.00 -0.04 -0.00 -0.05 -0.00 -0.00 0.00 0.00 0.02 0.01 0.06 -0.01 0.08 0.05 -0.00 0.07 -0.01 0.00 0.01 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 -0.07 0.00 -0.10 -0.00 0.01 0.01 0.02 -0.05 0.06 0.06 0.05 -0.02 -0.03 -0.09 -0.06 -0.33 -0.03 -0.49 -0.21 -0.02 -0.34 -0.02 -0.01 -0.00 0.03 0.08 0.04 0.05 0.02 0.07 0.33 0.03 0.55 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.06 -0.01 0.08 -0.03 -0.00 -0.04 -0.01 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.06 0.00 -0.10 0.04 0.01 0.07 -0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.02 -0.01 -0.00 -0.01 -0.00 -0.33 -0.03 -0.48 0.12 0.01 0.19 -0.01 -0.00 0.01 -0.00 0.01 -0.01 0.33 0.03 0.51 -0.25 0.01 -0.37 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.05 0.02 -0.01 0.12 -0.05 0.01 -0.09 0.11 0.06 0.09 0.01 0.07 -0.11 0.01 -0.10 -0.12 0.08 -0.00 -0.00 -0.05 -0.03 -0.02 -0.07 0.11 0.04 0.02 -0.06 -0.14 0.21 0.12 0.17 -0.06 -0.10 0.10 0.04 -0.11 0.01 -0.09 0.13 -0.03 0.02 -0.01 0.06 -0.03 -0.06 -0.02 -0.16 0.02 -0.01 -0.01 -0.02 0.17 0.27 0.09 0.02 -0.02 0.16 0.01 0.09 -0.07 -0.29 0.19 -0.01 0.17 -0.31 -0.13 0.01 0.14 -0.19 -0.04 -0.09 0.15 0.13 -0.29 0.03 0.04 -0.21 -0.06 0.01 -0.02 0.00 -0.01 0.06 0.08 0.02 -0.02 -0.03 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.04 -0.01 0.01 -0.12 0.04 -0.02 -0.08 0.09 0.05 -0.10 0.03 -0.05 0.11 -0.01 0.09 0.14 -0.08 0.00 -0.00 -0.03 0.03 0.02 0.10 -0.14 -0.06 -0.03 0.09 -0.12 0.17 0.06 0.18 -0.08 -0.13 -0.11 -0.05 0.13 -0.01 0.11 -0.16 0.04 -0.02 0.01 0.09 -0.03 -0.05 -0.04 -0.12 0.03 0.02 0.00 0.01 -0.07 -0.21 0.00 0.02 0.09 -0.24 -0.00 -0.11 0.12 -0.15 0.13 0.17 0.24 -0.35 -0.07 0.02 -0.19 0.25 0.10 0.09 -0.20 0.09 -0.24 -0.07 -0.01 -0.14 0.01 -0.02 0.02 -0.00 0.02 -0.08 -0.10 -0.03 0.03 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.04 -0.03 -0.02 0.01 -0.00 -0.10 0.06 0.06 0.01 0.04 -0.02 0.01 -0.00 0.02 -0.01 -0.00 0.00 -0.01 -0.04 0.02 -0.00 -0.02 0.03 0.01 0.01 -0.02 -0.03 -0.11 0.01 -0.04 -0.08 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.00 0.14 -0.05 -0.09 0.05 0.24 -0.04 -0.02 0.04 0.04 0.02 0.03 -0.02 0.02 0.05 -0.01 -0.00 0.02 -0.04 -0.22 -0.29 0.21 -0.03 -0.29 0.04 -0.02 0.03 -0.04 -0.04 -0.00 0.03 0.19 -0.59 -0.13 -0.17 0.37 0.09 0.01 0.01 0.02 -0.02 0.04 0.04 0.01 0.01 0.02 -0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.23 0.29 0.24 0.13 -0.06 -0.00 -0.03 0.01 0.02 0.06 0.03 0.07 -0.08 -0.02 -0.12 0.04 0.03 -0.01 -0.01 -0.01 -0.01 0.01 0.07 -0.12 -0.07 -0.04 0.08 0.01 -0.07 0.00 -0.03 -0.02 0.03 -0.04 -0.03 0.06 0.03 0.02 -0.05 0.06 -0.02 0.00 0.04 -0.02 -0.03 0.02 0.11 -0.02 0.14 -0.27 -0.26 0.09 0.04 0.09 0.12 0.11 0.12 -0.01 -0.06 0.15 -0.11 -0.13 -0.00 -0.06 -0.07 -0.00 0.07 -0.12 0.15 0.20 -0.01 -0.11 0.07 -0.19 -0.02 -0.07 0.16 0.03 -0.11 -0.05 -0.10 0.12 -0.29 -0.28 -0.11 -0.06 -0.12 0.00 0.01 -0.02 0.01 -0.00 0.00 -0.05 0.08 0.08 -0.05 0.02 -0.01 0.01 -0.01 -0.01 -0.08 -0.00 -0.05 0.14 -0.02 0.07 0.08 -0.08 0.04 -0.02 0.02 0.04 -0.00 -0.12 0.18 0.10 0.05 -0.11 0.00 -0.01 -0.01 0.05 -0.01 -0.04 -0.02 0.04 -0.05 -0.07 0.01 0.02 -0.07 0.03 -0.01 0.02 0.01 -0.01 -0.03 -0.01 0.02 0.05 -0.07 -0.06 -0.21 -0.36 -0.09 0.16 0.24 -0.08 -0.02 0.12 -0.25 -0.01 -0.04 0.06 0.08 -0.03 -0.00 -0.26 0.25 -0.24 -0.39 0.07 0.13 0.01 0.15 -0.02 -0.07 0.01 0.05 -0.06 0.01 -0.04 0.05 -0.16 -0.18 -0.07 0.02 0.00 0.00 -0.01 0.01 -0.03 0.01 -0.00 0.01 -0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.03 -0.01 0.03 0.02 0.01 -0.03 -0.00 0.01 0.01 -0.03 0.06 -0.06 -0.13 0.01 0.06 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.05 -0.07 0.01 -0.07 0.10 0.29 -0.11 0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.06 -0.03 0.02 0.03 -0.01 -0.41 0.24 -0.19 -0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.39 0.41 -0.42 -0.20 -0.05 0.19 0.00 0.01 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 0.01 0.01 0.02 -0.05 -0.01 0.03 -0.03 -0.01 -0.02 0.00 -0.01 -0.04 0.02 -0.01 -0.02 0.03 0.01 -0.01 0.02 -0.02 -0.01 -0.00 0.01 -0.05 -0.08 0.03 0.10 0.04 -0.06 0.02 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.05 0.05 -0.03 -0.05 0.00 0.03 -0.01 0.01 -0.00 -0.08 -0.04 -0.09 0.05 0.04 0.13 0.03 -0.04 0.05 -0.44 -0.40 0.33 0.10 0.11 -0.07 0.08 -0.06 0.05 0.05 -0.01 -0.01 0.01 0.55 -0.03 -0.25 0.11 0.15 0.02 -0.00 0.03 -0.01 0.03 0.05 0.03 -0.04 -0.03 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.04 0.01 -0.04 0.01 -0.00 -0.00 0.05 -0.07 0.07 -0.06 0.03 -0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.06 -0.02 0.06 0.07 -0.02 -0.00 -0.04 0.03 -0.02 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.06 0.08 0.03 -0.05 -0.06 -0.03 -0.39 0.31 -0.30 -0.05 -0.04 0.04 0.00 0.02 0.00 -0.17 0.07 -0.02 0.72 -0.11 -0.21 -0.00 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 -0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.05 0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 0.10 -0.08 -0.02 -0.03 -0.01 0.03 0.04 0.02 -0.01 0.01 -0.01 0.03 0.02 -0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.03 -0.00 -0.01 0.00 -0.03 0.00 0.01 -0.00 -0.01 -0.13 0.29 0.58 -0.07 -0.20 0.17 0.05 -0.57 -0.36 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 0.01 0.02 -0.01 0.02 0.02 0.02 0.02 -0.02 0.01 -0.02 -0.01 0.00 -0.01 -0.00 -0.08 0.03 -0.02 -0.05 0.03 0.04 -0.01 0.01 -0.01 -0.03 0.01 -0.00 0.05 0.02 -0.03 0.02 -0.04 -0.01 0.03 -0.01 -0.00 0.03 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.04 -0.00 -0.04 0.01 0.03 -0.05 -0.01 -0.02 -0.33 -0.36 -0.20 0.34 0.42 0.24 -0.03 0.01 -0.00 0.22 0.14 -0.14 0.03 -0.05 -0.01 0.12 -0.09 0.07 0.22 -0.05 -0.05 0.02 -0.15 -0.00 -0.06 0.03 0.04 0.13 -0.15 -0.09 -0.03 0.18 0.16 0.13 -0.03 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.07 0.03 0.07 -0.03 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.02 0.01 -0.02 -0.01 -0.03 0.07 -0.03 0.01 0.01 -0.03 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.03 0.01 0.01 -0.02 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.03 -0.01 -0.02 -0.13 -0.02 -0.08 0.11 0.10 0.08 -0.07 -0.08 -0.07 0.00 0.01 -0.01 -0.05 -0.03 0.04 -0.02 -0.00 0.01 -0.13 0.09 -0.07 -0.15 0.04 0.03 -0.01 0.11 -0.00 0.08 -0.03 -0.05 0.30 -0.31 -0.08 -0.11 0.45 0.48 0.35 -0.17 -0.20 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.00 0.03 -0.08 -0.02 -0.02 -0.08 0.04 -0.01 0.00 -0.01 0.02 -0.00 0.00 0.08 0.20 -0.07 0.01 -0.01 0.01 0.01 -0.00 0.00 0.03 0.04 -0.01 0.05 0.07 -0.03 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.07 0.03 -0.08 0.02 0.05 -0.02 -0.00 -0.01 -0.02 -0.06 0.04 -0.22 -0.32 -0.04 0.01 -0.00 0.00 -0.09 -0.03 0.05 0.06 0.02 -0.04 -0.04 0.03 -0.02 -0.04 0.01 0.01 0.00 -0.67 0.02 -0.40 0.18 0.25 0.04 -0.04 -0.01 -0.02 0.06 0.07 0.04 -0.03 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.03 0.04 -0.02 -0.02 0.00 -0.01 0.03 -0.01 0.00 -0.07 -0.13 0.05 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.02 -0.00 0.03 0.06 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.06 -0.02 -0.04 -0.08 -0.02 0.05 0.00 0.00 0.00 0.15 0.26 0.02 0.01 0.01 -0.04 0.01 -0.01 0.00 0.28 0.18 -0.20 0.02 0.61 -0.04 -0.06 0.04 -0.03 -0.05 0.01 0.01 0.07 -0.17 -0.04 -0.43 0.16 0.27 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.01 -0.02 -0.04 -0.03 0.03 -0.02 0.01 0.00 0.06 -0.00 0.02 -0.04 -0.03 0.07 0.04 -0.03 -0.02 -0.12 0.03 0.02 0.01 0.01 -0.02 -0.03 -0.02 0.02 0.00 0.06 -0.00 0.05 -0.00 -0.02 0.02 -0.01 0.00 0.05 0.01 -0.04 0.00 0.04 -0.00 0.04 -0.02 -0.02 -0.01 -0.01 -0.01 0.01 -0.03 0.03 -0.04 -0.05 -0.09 -0.36 0.34 -0.35 0.05 0.04 -0.03 -0.00 0.09 -0.00 0.49 -0.40 0.35 -0.09 0.01 0.04 0.01 -0.09 -0.00 -0.04 0.01 0.03 0.02 -0.03 -0.00 -0.01 0.04 0.04 0.03 -0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.15 -0.12 0.10 -0.04 -0.02 -0.00 0.03 -0.01 0.01 -0.04 0.04 -0.05 0.13 -0.05 -0.07 0.05 -0.01 -0.01 -0.03 0.01 0.00 -0.09 -0.08 0.06 0.02 0.21 -0.02 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.03 -0.02 0.04 -0.01 0.14 0.00 0.14 -0.07 -0.09 0.00 -0.00 0.00 -0.13 -0.24 -0.03 0.28 0.35 0.09 0.27 -0.25 0.26 0.20 0.13 -0.12 0.01 0.05 -0.00 -0.23 0.20 -0.19 0.18 -0.03 -0.05 0.02 -0.27 -0.01 -0.07 0.02 0.04 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.03 -0.02 -0.02 0.00 0.00 -0.00 0.02 0.03 0.02 0.00 0.02 -0.03 -0.18 -0.21 0.44 -0.01 -0.01 -0.01 0.29 0.02 -0.17 -0.16 0.20 -0.23 0.00 0.00 0.00 0.00 -0.00 0.00 -0.15 0.20 -0.21 0.29 -0.02 -0.13 -0.12 -0.19 0.36 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.08 -0.09 -0.03 -0.14 -0.18 -0.08 -0.03 0.11 -0.11 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.05 -0.01 -0.06 0.01 0.03 -0.04 0.00 0.01 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.00 0.02 0.02 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.09 -0.13 -0.04 -0.03 0.04 -0.03 0.03 -0.03 0.03 0.04 0.03 0.01 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.03 0.01 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.39 0.47 0.22 0.42 0.51 0.24 -0.08 0.07 -0.07 -0.06 -0.05 0.07 0.00 -0.00 0.03 0.04 -0.05 0.05 -0.13 0.02 0.03 -0.01 -0.05 0.01 0.03 -0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.04 0.04 -0.02 -0.04 -0.07 0.02 0.03 -0.02 -0.09 -0.02 -0.04 0.24 -0.03 0.10 -0.14 0.07 -0.05 0.02 -0.02 0.00 -0.06 0.02 0.00 -0.04 0.04 -0.04 0.02 0.03 -0.01 -0.02 -0.04 0.01 0.07 -0.00 -0.03 -0.01 -0.02 0.04 -0.00 -0.03 0.05 -0.00 -0.02 0.00 -0.04 0.01 0.02 -0.02 -0.02 -0.03 0.33 0.35 0.21 -0.08 -0.07 -0.21 0.27 -0.24 0.24 -0.15 -0.10 0.11 -0.01 0.26 0.02 0.04 0.03 -0.07 0.41 -0.09 -0.10 -0.00 -0.04 0.00 0.06 -0.03 -0.03 0.05 -0.05 0.01 -0.02 0.07 0.08 0.06 -0.02 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.03 -0.02 0.02 0.00 0.02 0.02 -0.03 -0.00 -0.01 0.01 -0.00 0.00 0.05 -0.04 -0.03 0.01 -0.00 -0.00 0.00 -0.01 0.01 0.04 0.04 -0.03 0.00 -0.04 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.03 0.01 -0.04 0.02 0.02 0.00 0.00 0.00 -0.14 -0.20 -0.06 0.07 0.08 0.01 -0.02 0.02 -0.02 -0.30 -0.22 0.20 -0.01 0.66 -0.02 -0.01 0.00 0.00 -0.05 0.01 0.01 0.01 -0.30 -0.00 0.35 -0.19 -0.22 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.06 0.03 -0.04 0.04 -0.08 0.11 -0.00 0.00 0.00 -0.16 0.10 -0.06 0.14 -0.03 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 0.17 -0.06 -0.00 -0.17 0.09 -0.04 -0.03 -0.08 0.14 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.06 0.06 0.05 -0.07 0.17 -0.25 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.21 0.32 -0.35 0.59 -0.00 -0.30 0.00 -0.01 -0.00 0.02 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.10 -0.12 0.07 0.02 -0.04 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.12 0.14 0.07 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.06 0.01 0.10 0.02 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.06 -0.04 -0.04 -0.03 0.10 0.02 -0.00 0.00 -0.00 0.06 0.26 -0.02 -0.08 -0.16 -0.07 0.01 -0.01 0.01 0.34 0.20 -0.23 0.11 0.15 -0.07 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.07 0.08 -0.05 0.58 -0.22 -0.37 0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.06 -0.07 -0.04 0.03 -0.03 0.03 0.01 -0.04 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.31 0.23 0.26 0.02 0.34 0.56 -0.39 0.38 0.19 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.05 0.03 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.45 0.28 0.08 0.19 0.57 -0.40 0.42 -0.09 -0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.04 -0.08 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.03 -0.00 -0.02 -0.00 0.01 0.01 -0.00 -0.00 0.43 -0.43 0.34 -0.31 -0.06 0.62 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.05 -0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.02 -0.09 -0.01 0.07 -0.05 -0.04 -0.04 0.02 -0.02 0.01 0.04 0.04 -0.05 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.02 0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.06 0.00 -0.03 0.17 -0.04 -0.02 -0.01 -0.01 0.01 -0.08 -0.04 0.10 -0.06 0.07 -0.08 0.01 -0.01 -0.01 -0.00 0.02 0.00 -0.09 0.11 -0.12 -0.10 -0.01 0.06 0.11 -0.07 0.04 -0.00 0.04 -0.00 -0.02 -0.01 0.01 0.01 0.00 0.01 -0.02 -0.00 -0.02 0.02 0.02 0.02 0.35 -0.29 0.26 -0.03 -0.04 0.02 -0.00 -0.11 0.00 0.36 -0.30 0.25 0.44 -0.09 -0.10 0.01 -0.11 -0.00 0.04 -0.04 -0.02 -0.07 0.04 -0.15 0.01 0.05 0.04 -0.11 -0.11 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.01 0.00 0.00 0.02 -0.00 -0.01 -0.01 0.01 -0.04 -0.02 -0.04 0.01 -0.00 0.00 -0.01 -0.00 0.02 0.03 -0.02 0.02 -0.01 -0.02 0.01 0.00 -0.07 0.00 0.03 -0.02 0.02 0.04 -0.01 -0.01 0.01 -0.07 -0.00 0.03 -0.03 -0.02 0.24 -0.09 0.63 -0.03 -0.17 -0.17 0.41 0.51 0.14 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.07 -0.01 -0.05 0.02 0.00 0.01 0.02 -0.00 0.01 -0.03 0.01 0.00 -0.08 -0.06 0.06 0.01 0.01 -0.02 0.01 -0.01 0.01 0.05 -0.06 -0.03 -0.00 0.10 -0.00 0.02 -0.02 0.02 0.02 -0.00 -0.01 -0.02 0.01 -0.01 0.01 0.18 -0.01 -0.10 -0.04 0.06 0.01 0.01 0.01 -0.07 0.23 -0.09 0.06 -0.02 -0.20 -0.06 0.04 -0.04 -0.09 -0.19 0.07 -0.01 -0.55 0.02 -0.06 0.05 -0.04 -0.07 0.01 0.02 0.07 -0.52 -0.03 0.21 -0.22 -0.13 -0.03 0.01 -0.13 0.00 0.02 0.02 -0.07 -0.12 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.03 0.03 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 0.11 0.16 -0.30 -0.00 -0.00 0.00 -0.19 -0.04 0.16 0.02 -0.15 0.21 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.12 -0.19 0.24 0.06 -0.22 -0.17 -0.17 0.35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.35 0.18 -0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 0.23 -0.05 -0.05 -0.39 0.16 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.12 0.05 0.07 0.02 -0.01 -0.02 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.23 0.14 0.15 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.19 -0.01 -0.12 0.08 -0.17 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.13 0.18 0.08 0.25 -0.17 -0.15 -0.00 0.00 0.00 0.08 0.18 -0.00 -0.09 -0.12 0.01 -0.00 0.00 -0.00 -0.13 -0.28 0.10 0.09 0.26 -0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.11 -0.30 0.08 -0.41 0.15 0.26 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.06 0.02 -0.01 0.23 -0.10 0.04 -0.01 -0.01 0.01 -0.28 0.08 0.02 -0.28 0.19 -0.14 0.02 0.02 -0.01 0.00 0.02 -0.00 0.23 -0.16 0.12 0.29 -0.10 -0.01 -0.13 0.07 -0.04 -0.01 -0.02 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.02 0.03 0.24 -0.29 0.32 -0.03 -0.02 0.02 0.00 -0.02 -0.00 -0.17 0.22 -0.23 -0.30 -0.02 0.20 -0.01 0.02 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.02 -0.10 -0.14 0.07 0.01 0.03 -0.01 0.03 -0.03 -0.02 -0.02 0.01 0.00 -0.11 -0.20 0.08 0.01 -0.00 -0.00 0.01 -0.01 0.01 0.22 0.25 -0.15 0.04 0.29 -0.03 -0.01 0.01 -0.00 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.06 -0.27 0.05 0.06 0.09 -0.04 0.00 0.00 0.00 0.04 0.04 0.02 0.01 0.02 -0.02 -0.01 0.02 -0.02 -0.42 -0.22 0.28 0.02 -0.44 -0.01 0.00 -0.01 0.01 0.02 0.00 -0.01 -0.12 0.25 0.07 -0.00 0.12 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 0.18 -0.32 -0.37 -0.00 -0.01 0.00 0.01 -0.02 -0.06 -0.23 0.42 0.50 0.05 -0.02 -0.06 -0.00 -0.05 0.00 0.02 -0.02 0.02 0.01 -0.01 0.03 0.02 0.03 -0.01 -0.00 0.04 0.00 -0.02 0.02 -0.02 0.00 0.01 -0.01 -0.00 -0.02 0.02 -0.00 -0.03 0.00 -0.00 0.01 0.00 -0.03 0.01 -0.00 -0.25 -0.17 -0.21 0.10 0.14 0.13 -0.05 -0.02 -0.03 -0.05 -0.02 0.03 -0.00 -0.05 0.00 0.03 -0.02 0.02 -0.02 0.01 -0.01 -0.01 0.03 0.00 0.01 0.01 -0.01 0.05 -0.05 -0.07 -0.04 0.04 0.04 0.03 -0.08 -0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.36 0.53 -0.08 -0.39 0.08 -0.07 0.08 -0.26 0.59 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.03 -0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.43 0.10 0.57 0.49 -0.46 0.15 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 0.07 -0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.41 -0.58 0.07 0.00 0.01 -0.01 0.10 -0.27 0.64 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.05 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.40 0.09 0.54 -0.50 0.48 -0.17 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.10 0.00 -0.07 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.00 -0.05 0.01 -0.01 -0.00 0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.09 0.01 -0.03 -0.02 0.01 0.03 -0.03 0.03 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.14 0.23 -0.04 0.88 -0.19 0.15 0.02 -0.12 0.25 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 0.00 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.06 -0.01 -0.08 0.05 -0.04 0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.82 -0.01 -0.53 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.12 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 -0.01 -0.03 -0.08 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.05 -0.02 -0.10 0.00 0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.24 -0.03 0.15 0.32 0.86 -0.23 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.04 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 -0.00 0.04 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.27 0.50 0.17 -0.02 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.63 0.05 -0.41 0.08 0.24 -0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.01 0.05 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.03 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.63 0.16 -0.56 0.09 -0.17 -0.06 -0.00 0.00 0.00 0.02 0.00 -0.01 0.08 -0.27 0.36 0.12 0.01 -0.08 0.01 0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.03 -0.06 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.04 0.01 -0.03 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.16 0.04 -0.14 -0.35 0.65 0.22 0.02 -0.00 -0.01 0.00 0.00 -0.00 0.02 -0.07 0.09 -0.48 -0.05 0.31 -0.04 -0.11 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.05 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.34 -0.08 0.30 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 -0.01 0.05 0.16 -0.52 0.69 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.02 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.01 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.73 0.19 -0.65 0.01 -0.03 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 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 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 294.03267 0.99994 -0.00483 -0.01001 0.00515 0.99947 0.03205 0.00985 -0.0321 0.99944 asymmetric 1 0.01877 0.00965 0.00792 0.39110 0.20111 0.16505 608656.9 19.89 35.52 45.10 82.04 91.91 147.77 163.60 208.00 245.37 248.31 270.39 289.77 353.11 421.79 449.83 481.03 575.03 580.04 591.54 626.24 643.20 681.00 735.44 758.39 793.23 847.18 919.83 973.82 1003.42 1051.31 1055.86 1088.77 1161.44 1198.17 1199.16 1236.00 1269.79 1293.60 1362.14 1375.56 1399.82 1405.29 1450.32 1496.39 1506.09 1531.18 1535.85 1582.62 1607.42 1647.25 1682.89 1685.81 1713.54 1743.77 1749.01 1786.56 1840.54 1856.83 1868.96 1908.98 1931.24 1978.62 2027.16 2096.14 2103.32 2125.85 2148.55 2161.02 2164.31 2170.89 2282.18 2315.40 2336.13 2342.23 2417.25 4342.63 4423.58 4441.96 4494.25 4498.66 4509.53 4528.94 4569.90 4592.11 4592.39 4616.84 4625.46 0.231825 0.249261 0.250205 0.182829 -1645.814713 -1645.797277 -1645.796333 -1645.863709 156.414 64.304 141.804 0.000 0.000 0.000 0.889 2.981 42.933 0.889 2.981 34.470 154.636 58.342 64.401 1 0.593 1.986 7.368 2 0.593 1.985 6.216 3 0.594 1.983 5.743 4 0.596 1.975 4.558 5 0.597 1.972 4.334 6 0.605 1.947 3.402 7 0.607 1.938 3.205 8 0.616 1.909 2.743 9 0.626 1.879 2.430 10 0.626 1.876 2.407 11 0.633 1.856 2.248 12 0.638 1.838 2.120 13 0.660 1.770 1.763 14 0.688 1.686 1.456 15 0.701 1.650 1.348 16 0.716 1.607 1.239 17 0.766 1.471 0.964 18 0.769 1.463 0.951 19 0.775 1.446 0.923 20 0.796 1.393 0.842 21 0.806 1.367 0.805 22 0.830 1.309 0.728 23 0.866 1.225 0.631 24 0.882 1.190 0.594 25 0.907 1.137 0.541 26 0.946 1.056 0.469 0.802349e-84 -84.095636 -193.637359 0.343916e+23 22.536452 51.892099 0.531514e-99 -99.274485 -228.587950 1 0.149863e+02 1.175694 2.707135 2 0.838907e+01 0.923714 2.126930 3 0.660509e+01 0.819879 1.887840 4 0.362289e+01 0.559056 1.287273 5 0.323117e+01 0.509360 1.172844 6 0.199722e+01 0.300425 0.691755 7 0.179975e+01 0.255212 0.587648 8 0.140478e+01 0.147608 0.339879 9 0.118149e+01 0.072429 0.166773 10 0.116672e+01 0.066966 0.154195 11 0.106579e+01 0.027670 0.063712 12 0.989497e+00 -0.004585 -0.010558 13 0.796963e+00 -0.098562 -0.226948 14 0.651192e+00 -0.186291 -0.428951 15 0.603882e+00 -0.219048 -0.504377 16 0.557370e+00 -0.253856 -0.584526 17 0.446074e+00 -0.350593 -0.807270 18 0.441086e+00 -0.355477 -0.818516 19 0.429954e+00 -0.366578 -0.844076 20 0.398660e+00 -0.399398 -0.919647 21 0.384522e+00 -0.415079 -0.955754 22 0.355363e+00 -0.449327 -1.034614 23 0.318334e+00 -0.497117 -1.144654 24 0.304227e+00 -0.516802 -1.189981 25 0.284284e+00 -0.546247 -1.257781 26 0.256501e+00 -0.590911 -1.360623 0.227826e+08 7.357604 16.941508 1 0.154946e+02 1.190181 2.740493 2 0.890396e+01 0.949583 2.186496 3 0.712399e+01 0.852723 1.963467 4 0.415724e+01 0.618805 1.424850 5 0.376963e+01 0.576298 1.326976 6 0.255885e+01 0.408045 0.939559 7 0.236791e+01 0.374366 0.862009 8 0.199111e+01 0.299095 0.688691 9 0.178293e+01 0.251134 0.578258 10 0.176934e+01 0.247812 0.570609 11 0.167724e+01 0.224596 0.517151 12 0.160865e+01 0.206462 0.475395 13 0.144082e+01 0.158611 0.365215 14 0.132101e+01 0.120905 0.278393 15 0.128401e+01 0.108569 0.249989 16 0.124877e+01 0.096484 0.222162 17 0.117006e+01 0.068209 0.157056 18 0.116675e+01 0.066978 0.154223 19 0.115944e+01 0.064248 0.147937 20 0.113948e+01 0.056705 0.130569 21 0.113076e+01 0.053370 0.122889 22 0.111342e+01 0.046659 0.107436 23 0.109274e+01 0.038515 0.088685 24 0.108528e+01 0.035542 0.081839 25 0.107517e+01 0.031476 0.072476 26 0.106195e+01 0.026106 0.060111 0.100000e+01 0.000000 0.000000 0.198174e+09 8.297047 19.104657 0.761731e+07 6.881801 15.845933 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.046538 8.421E-9 2.657E-6 0.2318252 0.249261 -1645.7972769 -1645.7963327 -1645.8637085 4.7206514,-7.9726247,3.2519734,2.1262328,-4.093275,-0.2073572 C01 [X(C14H12Cl2N2O1)] 1.1963655 -0.2660636 -0.37634 -0.1841923 -0.0295602 -0.219471 -0.01852 -0.0708353 0.0198812 -0.2285389 0.0137659 -0.678121 -0.8841869 -0.2438332 -0.1012375 -0.2118137 -0.1161115 -0.0261043 -0.1054401 -0.0278882 -0.0953759 -1.7447898 0.4913907 0.2945121 -0.2686757 -0.39999 0.0144392 0.0833532 -0.0303983 -0.2904273 0.796949 -0.2532433 -0.1693891 0.5234604 -0.48783 -0.0788758 0.0164181 -0.2267186 -0.1053211 -0.4068881 0.0889367 0.0149259 0.0490677 -0.4113048 0.0511895 0.0161429 0.0890363 -0.3287993 -0.0590753 -0.0500997 0.0218205 0.0275044 -0.1428835 0.0134242 -0.0299777 0.0318588 0.1359968 0.4072131 0.2373515 -0.0442261 0.1246947 0.524855 0.0384869 0.0802956 0.2571906 -0.0527727 0.0251486 0.0357682 -0.1046838 -0.012322 -0.1230516 -0.0058635 -0.0409903 -0.0250531 -0.2636468 -0.1996968 -0.1431572 0.1392217 0.0540184 0.2257021 -0.1750769 0.0552098 -0.2736757 -0.0228026 0.2712353 0.0685489 0.3843406 0.0219172 -0.0022594 -0.0185444 0.233208 -0.0661228 0.9951301 0.0300356 0.0478866 0.0470784 0.0299674 -0.0616283 0.0033668 0.1016447 0.015692 0.0445661 0.0882322 -0.0474989 -0.0330028 -0.0560081 -0.0328447 -0.0726507 -0.0654657 -0.0614283 0.0377163 0.2616856 0.0477423 -0.1856817 -0.0868635 0.0437529 -0.0006901 -0.0396419 -0.0909106 0.1166811 -0.4057592 -0.0757473 -0.2000295 -0.0620753 -0.0920042 -0.0387948 -0.2006072 -0.0461807 -0.227491 -0.3544686 -0.0834388 0.0537804 -0.1021611 -0.1134169 0.0096521 0.0329762 0.0185825 -0.0106974 1.288018 0.3683449 0.1353259 0.3292425 0.0742654 0.0182591 0.1834805 0.0385335 0.1659384 -0.0099827 0.1550476 -0.1831759 0.0193093 -0.1939131 0.05619 -0.089784 0.0216884 -0.0635886 0.1648316 -0.189467 0.0804357 -0.0394895 0.1914001 -0.2033457 -0.0485692 -0.1081502 0.1645698 0.7875991 -0.3239479 -0.1163229 -0.5344916 0.5821405 0.1172678 -0.2738478 0.1481092 0.3780635 0.0188359 0.0238224 0.0860851 0.0851655 0.059028 -0.0087414 0.0597471 -0.0031708 0.0019958 -0.0341653 -0.0407407 -0.0658394 -0.0593538 0.0119106 0.0307915 -0.0201974 0.0298123 0.0392813 0.0228122 -0.0231092 0.0440067 -0.0201177 0.1105304 0.0202006 0.043129 0.03461 0.0072032 0.0082236 0.0566887 -0.0035296 0.0818417 0.1123873 0.0027634 -0.0057766 -0.0011826 0.0834537 -0.0060885 -0.0512172 0.0815968 -0.0203853 0.0813368 0.0518665 0.0808051 0.0693198 -0.0233853 0.0621147 -0.0213055 0.0261065 -0.0174899 0.1296318 0.0171439 0.0263189 0.0149631 0.0493675 0.0503432 -0.0214895 -0.0396322 -0.0128337 0.1312924 0.0033574 -0.0434247 -0.004576 0.0084982 -0.0023305 -0.0237326 0.0926522 -0.0132836 0.080378 0.0524367 0.0916709 0.0749808 0.0162387 0.0719037 0.025539 -0.0094959 0.0094379 -0.0141072 0.1123508 0.0117719 0.1140768 -0.0120009 0.0362538 -0.0081099 0.0336977 0.1506127 -0.1225795 0.0428728 0.0058912 0.1040433 -0.0173899 -0.1280667 -0.0167664 0.0150983 -0.0699299 0.0173688 -0.0192938 0.0069872 -0.0270533 0.0769304 0.0282553 -0.0006031 -0.074967 0.0995747 0.00878 -0.0279591 0.063211 -0.0837541 -0.1298113 256.6469227|12.2972813|177.4398594|-6.2696917|-23.0585902|192.1277136 0.000000892 -0.000000994 0.000002431 0.000000130 0.000000265 0.000000947 -0.000005061 0.000003263 -0.000002004 0.000003551 0.000000391 0.000002389 0.000006925 -0.000003522 0.000000390 -0.000002312 -0.000007090 -0.000000746 0.000004312 0.000005722 -0.000003866 -0.000000181 -0.000000197 0.000006085 0.000003959 -0.000001766 0.000000937 -0.000001072 0.000000560 -0.000004508 -0.000000341 -0.000001156 -0.000002355 -0.000000303 0.000000489 -0.000001497 -0.000005358 0.000005061 -0.000005428 -0.000000064 -0.000000589 0.000002737 -0.000001771 0.000000320 0.000001988 -0.000000935 -0.000000346 -0.000001894 0.000002159 -0.000001351 -0.000000162 -0.000009394 0.000002363 0.000005443 0.000002993 -0.000006961 -0.000002383 0.000001040 0.000001264 0.000001301 -0.000000391 0.000000984 0.000001054 -0.000000490 0.000000766 0.000000024 0.000000461 -0.000000006 -0.000000176 0.000000649 -0.000000255 0.000001710 0.000000516 0.000000338 0.000000307 0.000000867 -0.000000038 -0.000000235 0.000000312 -0.000000539 0.000000046 0.000000331 -0.000000179 -0.000000462 -0.000000956 0.000000931 -0.000001043 -0.000000559 0.000000492 0.000000223 0.000000093 0.000001779 -0.000001255 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 20-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read output=wfx 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/gas/CONF43/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrifenox_E CONF43 gas Redundant internal coordinates found in file. (old form). 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1590.8636823805 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0330210010 0.000000 5.404804 0.000000 4.859618 8.065604 0.000000 3.971277 6.704894 1.399719 0.000000 6.282884 7.263558 5.640928 5.397787 0.000000 3.410620 6.876667 2.699901 2.488414 3.788281 0.000000 3.113911 6.039510 2.230418 1.278981 4.530683 1.517760 0.000000 2.747080 4.552204 3.602069 2.342709 4.707385 2.586712 1.488561 0.000000 4.680662 7.155747 3.374099 3.294027 2.417224 1.515671 2.477893 3.271931 0.000000 1.759533 4.006144 4.652471 3.444877 5.464296 3.291370 2.538530 1.399657 4.184647 0.000000 4.029082 4.013021 4.265134 2.995563 4.649928 3.583036 2.494227 1.399596 3.765044 2.393858 0.000000 5.891771 8.191145 3.275209 3.608666 2.797004 2.544861 3.254559 4.247133 1.396955 5.355583 4.515429 0.000000 4.991881 6.675790 4.692938 4.369051 1.335750 2.534580 3.366763 3.615785 1.398559 4.310894 3.872171 2.388943 0.000000 2.702579 2.716376 5.935872 4.647412 6.078183 4.571352 3.817837 2.439824 5.251855 1.391064 2.783262 6.433919 5.090217 0.000000 4.538460 2.726228 5.631928 4.318970 5.345584 4.786145 3.786079 2.437281 4.917296 2.780011 1.389929 5.741963 4.716973 2.424549 0.000000 3.997762 1.754814 6.328848 4.981702 6.006147 5.171744 4.284888 2.797415 5.540543 2.392157 2.393519 6.578521 5.247803 1.390641 1.390830 0.000000 7.051077 8.694628 4.542505 4.820242 2.402821 3.808186 4.465856 5.227411 2.401749 6.346902 5.208624 1.390640 2.715177 7.265634 6.280064 7.216554 0.000000 7.169661 8.235293 5.554613 5.558960 1.336009 4.251578 4.950157 5.378184 2.737516 6.346995 5.230929 2.396266 2.282705 7.066169 6.067515 6.922813 1.394722 0.000000 5.894172 8.882512 1.428735 2.304699 6.903027 4.122783 3.458357 4.645493 4.736862 5.682734 5.137163 4.424681 6.044489 6.891243 6.441672 7.201590 5.552271 6.673953 0.000000 2.775029 6.572599 3.666026 3.289919 3.975188 1.090208 2.139203 2.715606 2.145778 2.945801 3.854280 3.404246 2.647639 4.154850 4.847569 4.950845 4.532431 4.713169 5.058779 0.000000 3.878212 7.865520 2.360948 2.676273 4.521059 1.090075 2.142265 3.458925 2.157409 4.109266 4.504787 2.740335 3.362352 5.457468 5.763012 6.143222 4.094092 4.781177 3.719498 1.766978 0.000000 4.883339 4.871427 3.960777 2.865216 4.448424 3.717575 2.667126 2.137715 3.616452 3.372259 1.082730 4.041180 3.856447 3.865961 2.145512 3.378080 4.611247 4.765077 4.723911 4.246545 4.550019 0.000000 6.076989 8.751886 2.585582 3.296973 3.880668 2.752988 3.293221 4.528154 2.150662 5.680642 4.894540 1.083778 3.377816 6.864934 6.219515 7.075232 2.162331 3.391676 3.579698 3.755887 2.583176 4.364810 0.000000 4.401712 6.025904 5.196240 4.671379 2.059667 2.737581 3.496760 3.415864 2.155712 3.769566 3.792160 3.381484 1.087619 4.407125 4.424130 4.683411 3.802426 3.251780 6.580943 2.425855 3.670973 4.067925 4.287817 0.000000 2.827660 2.860621 6.781192 5.534821 6.869738 5.312717 4.688804 3.416707 6.084470 2.152015 3.864195 7.333685 5.866623 1.081013 3.405166 2.155033 8.186351 7.936663 7.731511 4.733676 6.136322 4.946893 7.767150 5.064735 0.000000 5.620122 2.867476 6.314949 5.051674 5.680498 5.640294 4.649136 3.418035 5.566251 3.861831 2.155617 6.234106 5.279081 3.402268 1.081836 2.150111 6.583029 6.298663 7.023697 5.784477 6.616906 2.484767 6.739136 5.083183 4.296025 0.000000 8.005609 9.599462 4.961484 5.420871 3.370935 4.699643 5.271998 6.113288 3.394771 7.301954 6.021259 2.159567 3.798249 8.236193 7.107979 8.131075 1.083866 2.154714 5.760765 5.503153 4.834520 5.299336 2.513308 4.885057 9.184763 7.326259 0.000000 8.191692 8.845288 6.548623 6.564238 2.060829 5.336781 5.995509 6.342602 3.823413 7.301925 6.055393 3.388417 3.251805 7.919594 6.769464 7.660508 2.159821 1.086283 7.595898 5.768824 5.854977 5.536930 4.304719 4.114721 8.783987 6.864270 2.492554 0.000000 5.688401 8.879985 2.085311 2.593190 7.676325 4.562301 3.752487 4.801421 5.431127 5.645079 5.409538 5.322323 6.707161 6.824584 6.627602 7.239021 6.520972 7.575990 1.093517 5.356676 4.146070 5.163792 4.534126 7.107679 7.573961 7.271340 6.801716 8.534805 0.000000 6.648758 9.889547 2.014848 3.221062 7.245488 4.588623 4.235186 5.546420 5.090119 6.575835 6.075342 4.568773 6.458349 7.836563 7.414878 8.186589 5.634532 6.876642 1.090364 5.546150 3.982186 5.611952 3.573192 7.085475 8.661489 7.988494 5.695061 7.759643 1.788303 0.000000 6.433021 8.735109 2.084204 2.568983 6.961308 4.636829 3.788028 4.773329 5.024208 5.935573 4.963496 4.596409 6.235875 7.020683 6.208515 7.121644 5.547385 6.646425 1.093606 5.617507 4.433368 4.381218 3.825454 6.826046 7.934430 6.640400 5.668903 7.489126 1.788327 1.790192 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3911022 0.2011084 0.1650489 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. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.19D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.09D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04653797799 -1646.04653797817 -0.000000000176 -1646.04653797802 0.000000000145 -1646.04653798 3 1.640829501443e+03 -7.057264289805e+03 2.179557589004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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. Fock matrices will be formed incrementally for 20 cycles. PT965.900S Sat Nov 20 12:34:35 2021 GINC-CIBELES2-322 PAULAPLA 20-Nov-2021 0 Wavefunction pyrifenox_E CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.046538 RMSD=1.144e-09 Dipole=1.1963648,-0.2660633,-0.3763394 Quadrupole=4.7206483,-7.9726201,3.2519718,2.1262281,-4.0932722,-0.2073551 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.3109716037 -1.1218038254 2.8736664674 0 -4.5189053381 -1.9429510348 -0.4173697927 0 3.4380365971 -0.6447406866 -0.1813681611 0 2.1378748445 -1.1582916552 -0.2524907521 0 -0.0168926828 3.7126322817 -1.1283806628 0 1.5694721636 0.9561932953 0.9299111785 0 1.2739900178 -0.3903655882 0.2950362929 0 -0.1447694838 -0.8164120848 0.148678442 0 1.4103268609 2.0510458652 -0.1060572694 0 -0.9663050551 -1.118979567 1.2407279824 0 -0.7137366068 -0.8847838538 -1.1282207994 0 2.4271091552 2.3572944199 -1.0137177054 0 0.2117468448 2.7631094358 -0.2171413269 0 -2.3034202108 -1.4676880487 1.0807781863 0 -2.04692644 -1.2288407941 -1.3183049399 0 -2.8309909073 -1.5125235111 -0.2051225902 0 2.2055539812 3.346853204 -1.9653301459 0 0.9698214188 3.9932714831 -1.9842764181 0 4.3531080643 -1.6135590064 -0.6964603478 0 0.874367774 1.1231684737 1.7530164427 0 2.5821473967 0.9512820103 1.33330735 0 -0.0897532196 -0.6525070579 -1.9820331867 0 3.3651343441 1.8160966785 -0.9714319387 0 -0.6057895205 2.5530324388 0.4687285908 0 -2.9146051145 -1.70819939 1.9393792811 0 -2.4737733427 -1.270542111 -2.3114980971 0 2.9729996612 3.615083994 -2.6821601396 0 0.7637490528 4.7687107522 -2.7165601244 0 4.3360296765 -2.5246728096 -0.0920108548 0 5.3360113539 -1.145450087 -0.6358931599 0 4.1156632347 -1.8562596778 -1.7360231228 Gaussian 16 20-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/gas/CONF43/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrifenox_E CONF43 gas Redundant internal coordinates found in file. (old form). 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1590.8636823805 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0330210010 0.000000 5.404804 0.000000 4.859618 8.065604 0.000000 3.971277 6.704894 1.399719 0.000000 6.282884 7.263558 5.640928 5.397787 0.000000 3.410620 6.876667 2.699901 2.488414 3.788281 0.000000 3.113911 6.039510 2.230418 1.278981 4.530683 1.517760 0.000000 2.747080 4.552204 3.602069 2.342709 4.707385 2.586712 1.488561 0.000000 4.680662 7.155747 3.374099 3.294027 2.417224 1.515671 2.477893 3.271931 0.000000 1.759533 4.006144 4.652471 3.444877 5.464296 3.291370 2.538530 1.399657 4.184647 0.000000 4.029082 4.013021 4.265134 2.995563 4.649928 3.583036 2.494227 1.399596 3.765044 2.393858 0.000000 5.891771 8.191145 3.275209 3.608666 2.797004 2.544861 3.254559 4.247133 1.396955 5.355583 4.515429 0.000000 4.991881 6.675790 4.692938 4.369051 1.335750 2.534580 3.366763 3.615785 1.398559 4.310894 3.872171 2.388943 0.000000 2.702579 2.716376 5.935872 4.647412 6.078183 4.571352 3.817837 2.439824 5.251855 1.391064 2.783262 6.433919 5.090217 0.000000 4.538460 2.726228 5.631928 4.318970 5.345584 4.786145 3.786079 2.437281 4.917296 2.780011 1.389929 5.741963 4.716973 2.424549 0.000000 3.997762 1.754814 6.328848 4.981702 6.006147 5.171744 4.284888 2.797415 5.540543 2.392157 2.393519 6.578521 5.247803 1.390641 1.390830 0.000000 7.051077 8.694628 4.542505 4.820242 2.402821 3.808186 4.465856 5.227411 2.401749 6.346902 5.208624 1.390640 2.715177 7.265634 6.280064 7.216554 0.000000 7.169661 8.235293 5.554613 5.558960 1.336009 4.251578 4.950157 5.378184 2.737516 6.346995 5.230929 2.396266 2.282705 7.066169 6.067515 6.922813 1.394722 0.000000 5.894172 8.882512 1.428735 2.304699 6.903027 4.122783 3.458357 4.645493 4.736862 5.682734 5.137163 4.424681 6.044489 6.891243 6.441672 7.201590 5.552271 6.673953 0.000000 2.775029 6.572599 3.666026 3.289919 3.975188 1.090208 2.139203 2.715606 2.145778 2.945801 3.854280 3.404246 2.647639 4.154850 4.847569 4.950845 4.532431 4.713169 5.058779 0.000000 3.878212 7.865520 2.360948 2.676273 4.521059 1.090075 2.142265 3.458925 2.157409 4.109266 4.504787 2.740335 3.362352 5.457468 5.763012 6.143222 4.094092 4.781177 3.719498 1.766978 0.000000 4.883339 4.871427 3.960777 2.865216 4.448424 3.717575 2.667126 2.137715 3.616452 3.372259 1.082730 4.041180 3.856447 3.865961 2.145512 3.378080 4.611247 4.765077 4.723911 4.246545 4.550019 0.000000 6.076989 8.751886 2.585582 3.296973 3.880668 2.752988 3.293221 4.528154 2.150662 5.680642 4.894540 1.083778 3.377816 6.864934 6.219515 7.075232 2.162331 3.391676 3.579698 3.755887 2.583176 4.364810 0.000000 4.401712 6.025904 5.196240 4.671379 2.059667 2.737581 3.496760 3.415864 2.155712 3.769566 3.792160 3.381484 1.087619 4.407125 4.424130 4.683411 3.802426 3.251780 6.580943 2.425855 3.670973 4.067925 4.287817 0.000000 2.827660 2.860621 6.781192 5.534821 6.869738 5.312717 4.688804 3.416707 6.084470 2.152015 3.864195 7.333685 5.866623 1.081013 3.405166 2.155033 8.186351 7.936663 7.731511 4.733676 6.136322 4.946893 7.767150 5.064735 0.000000 5.620122 2.867476 6.314949 5.051674 5.680498 5.640294 4.649136 3.418035 5.566251 3.861831 2.155617 6.234106 5.279081 3.402268 1.081836 2.150111 6.583029 6.298663 7.023697 5.784477 6.616906 2.484767 6.739136 5.083183 4.296025 0.000000 8.005609 9.599462 4.961484 5.420871 3.370935 4.699643 5.271998 6.113288 3.394771 7.301954 6.021259 2.159567 3.798249 8.236193 7.107979 8.131075 1.083866 2.154714 5.760765 5.503153 4.834520 5.299336 2.513308 4.885057 9.184763 7.326259 0.000000 8.191692 8.845288 6.548623 6.564238 2.060829 5.336781 5.995509 6.342602 3.823413 7.301925 6.055393 3.388417 3.251805 7.919594 6.769464 7.660508 2.159821 1.086283 7.595898 5.768824 5.854977 5.536930 4.304719 4.114721 8.783987 6.864270 2.492554 0.000000 5.688401 8.879985 2.085311 2.593190 7.676325 4.562301 3.752487 4.801421 5.431127 5.645079 5.409538 5.322323 6.707161 6.824584 6.627602 7.239021 6.520972 7.575990 1.093517 5.356676 4.146070 5.163792 4.534126 7.107679 7.573961 7.271340 6.801716 8.534805 0.000000 6.648758 9.889547 2.014848 3.221062 7.245488 4.588623 4.235186 5.546420 5.090119 6.575835 6.075342 4.568773 6.458349 7.836563 7.414878 8.186589 5.634532 6.876642 1.090364 5.546150 3.982186 5.611952 3.573192 7.085475 8.661489 7.988494 5.695061 7.759643 1.788303 0.000000 6.433021 8.735109 2.084204 2.568983 6.961308 4.636829 3.788028 4.773329 5.024208 5.935573 4.963496 4.596409 6.235875 7.020683 6.208515 7.121644 5.547385 6.646425 1.093606 5.617507 4.433368 4.381218 3.825454 6.826046 7.934430 6.640400 5.668903 7.489126 1.788327 1.790192 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3911022 0.2011084 0.1650489 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. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.19D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.09D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04653797799 -1646.04653797811 -0.000000000122 -1646.04653797813 -0.000000000021 -1646.04653798 3 1.640829501443e+03 -7.057264289805e+03 2.179557589004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7112 263.17 0.0099 0.000 74 79 -0.11733 75 77 -0.30114 75 78 -0.19097 75 79 0.45392 76 77 0.24709 76 78 0.12269 76 79 -0.21143 -1645.87340521 2 Singlet-A 4.8368 256.33 0.0429 0.000 72 77 -0.13293 73 77 0.17493 74 77 0.27225 75 77 0.19817 76 77 0.41248 76 78 -0.34459 3 Singlet-A 4.8623 254.99 0.0356 0.000 72 77 0.13456 73 77 -0.25547 73 78 0.10854 74 78 -0.12040 75 78 0.12464 75 79 -0.13261 76 77 0.41535 76 78 0.35534 76 79 0.17368 4 Singlet-A 4.9689 249.52 0.0011 0.000 74 80 -0.13255 75 77 0.24010 75 80 0.54118 76 80 -0.26669 5 Singlet-A 5.0759 244.26 0.1447 0.000 72 77 0.11312 74 77 0.50461 75 77 0.24179 76 77 -0.25641 76 78 0.19189 6 Singlet-A 5.1435 241.05 0.0055 0.000 73 77 -0.12757 74 77 0.27755 74 78 -0.10452 75 77 -0.33037 76 78 -0.21831 76 79 0.42488 76 80 -0.16078 7 Singlet-A 5.2202 237.51 0.0454 0.000 71 77 -0.11511 71 80 -0.14317 74 77 -0.15995 74 79 0.12171 75 77 0.24832 75 78 -0.18416 75 79 0.31309 76 79 0.31505 76 80 0.27839 8 Singlet-A 5.2914 234.31 0.0226 0.000 72 78 -0.11760 73 77 0.27071 73 78 -0.19086 74 78 0.32075 74 79 0.16838 75 77 -0.16129 75 79 -0.12232 75 80 0.17626 76 78 0.30759 76 79 0.20024 76 80 0.11556 9 Singlet-A 5.3169 233.19 0.0066 0.000 71 77 0.12234 72 77 -0.19461 73 77 -0.11204 74 78 0.34130 74 79 -0.14308 75 77 0.20123 75 78 -0.14230 75 79 0.11096 75 80 -0.20827 76 79 0.22962 76 80 -0.29063 10 Singlet-A 5.3984 229.67 0.0142 0.000 71 80 0.11716 72 77 0.22000 73 77 0.17258 73 78 0.14031 74 78 0.18947 74 79 -0.30611 74 80 -0.13949 75 78 0.38662 76 79 0.10176 76 80 0.16980 PT23171.400S Sat Nov 20 12:50:42 2021 GINC-CIBELES2-322 PAULAPLA 20-Nov-2021 0 Electronic spectrum pyrifenox_E CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.046538 RMSD=1.167e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.3109716037 -1.1218038254 2.8736664674 0 -4.5189053381 -1.9429510348 -0.4173697927 0 3.4380365971 -0.6447406866 -0.1813681611 0 2.1378748445 -1.1582916552 -0.2524907521 0 -0.0168926828 3.7126322817 -1.1283806628 0 1.5694721636 0.9561932953 0.9299111785 0 1.2739900178 -0.3903655882 0.2950362929 0 -0.1447694838 -0.8164120848 0.148678442 0 1.4103268609 2.0510458652 -0.1060572694 0 -0.9663050551 -1.118979567 1.2407279824 0 -0.7137366068 -0.8847838538 -1.1282207994 0 2.4271091552 2.3572944199 -1.0137177054 0 0.2117468448 2.7631094358 -0.2171413269 0 -2.3034202108 -1.4676880487 1.0807781863 0 -2.04692644 -1.2288407941 -1.3183049399 0 -2.8309909073 -1.5125235111 -0.2051225902 0 2.2055539812 3.346853204 -1.9653301459 0 0.9698214188 3.9932714831 -1.9842764181 0 4.3531080643 -1.6135590064 -0.6964603478 0 0.874367774 1.1231684737 1.7530164427 0 2.5821473967 0.9512820103 1.33330735 0 -0.0897532196 -0.6525070579 -1.9820331867 0 3.3651343441 1.8160966785 -0.9714319387 0 -0.6057895205 2.5530324388 0.4687285908 0 -2.9146051145 -1.70819939 1.9393792811 0 -2.4737733427 -1.270542111 -2.3114980971 0 2.9729996612 3.615083994 -2.6821601396 0 0.7637490528 4.7687107522 -2.7165601244 0 4.3360296765 -2.5246728096 -0.0920108548 0 5.3360113539 -1.145450087 -0.6358931599 0 4.1156632347 -1.8562596778 -1.7360231228 Gaussian 16 20-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/gas/CONF43/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrifenox_E CONF43 gas Redundant internal coordinates found in file. (old form). 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 979 A 865 A 865 1268 979 76 76 1590.8636823805 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0330210010 0.000000 5.404804 0.000000 4.859618 8.065604 0.000000 3.971277 6.704894 1.399719 0.000000 6.282884 7.263558 5.640928 5.397787 0.000000 3.410620 6.876667 2.699901 2.488414 3.788281 0.000000 3.113911 6.039510 2.230418 1.278981 4.530683 1.517760 0.000000 2.747080 4.552204 3.602069 2.342709 4.707385 2.586712 1.488561 0.000000 4.680662 7.155747 3.374099 3.294027 2.417224 1.515671 2.477893 3.271931 0.000000 1.759533 4.006144 4.652471 3.444877 5.464296 3.291370 2.538530 1.399657 4.184647 0.000000 4.029082 4.013021 4.265134 2.995563 4.649928 3.583036 2.494227 1.399596 3.765044 2.393858 0.000000 5.891771 8.191145 3.275209 3.608666 2.797004 2.544861 3.254559 4.247133 1.396955 5.355583 4.515429 0.000000 4.991881 6.675790 4.692938 4.369051 1.335750 2.534580 3.366763 3.615785 1.398559 4.310894 3.872171 2.388943 0.000000 2.702579 2.716376 5.935872 4.647412 6.078183 4.571352 3.817837 2.439824 5.251855 1.391064 2.783262 6.433919 5.090217 0.000000 4.538460 2.726228 5.631928 4.318970 5.345584 4.786145 3.786079 2.437281 4.917296 2.780011 1.389929 5.741963 4.716973 2.424549 0.000000 3.997762 1.754814 6.328848 4.981702 6.006147 5.171744 4.284888 2.797415 5.540543 2.392157 2.393519 6.578521 5.247803 1.390641 1.390830 0.000000 7.051077 8.694628 4.542505 4.820242 2.402821 3.808186 4.465856 5.227411 2.401749 6.346902 5.208624 1.390640 2.715177 7.265634 6.280064 7.216554 0.000000 7.169661 8.235293 5.554613 5.558960 1.336009 4.251578 4.950157 5.378184 2.737516 6.346995 5.230929 2.396266 2.282705 7.066169 6.067515 6.922813 1.394722 0.000000 5.894172 8.882512 1.428735 2.304699 6.903027 4.122783 3.458357 4.645493 4.736862 5.682734 5.137163 4.424681 6.044489 6.891243 6.441672 7.201590 5.552271 6.673953 0.000000 2.775029 6.572599 3.666026 3.289919 3.975188 1.090208 2.139203 2.715606 2.145778 2.945801 3.854280 3.404246 2.647639 4.154850 4.847569 4.950845 4.532431 4.713169 5.058779 0.000000 3.878212 7.865520 2.360948 2.676273 4.521059 1.090075 2.142265 3.458925 2.157409 4.109266 4.504787 2.740335 3.362352 5.457468 5.763012 6.143222 4.094092 4.781177 3.719498 1.766978 0.000000 4.883339 4.871427 3.960777 2.865216 4.448424 3.717575 2.667126 2.137715 3.616452 3.372259 1.082730 4.041180 3.856447 3.865961 2.145512 3.378080 4.611247 4.765077 4.723911 4.246545 4.550019 0.000000 6.076989 8.751886 2.585582 3.296973 3.880668 2.752988 3.293221 4.528154 2.150662 5.680642 4.894540 1.083778 3.377816 6.864934 6.219515 7.075232 2.162331 3.391676 3.579698 3.755887 2.583176 4.364810 0.000000 4.401712 6.025904 5.196240 4.671379 2.059667 2.737581 3.496760 3.415864 2.155712 3.769566 3.792160 3.381484 1.087619 4.407125 4.424130 4.683411 3.802426 3.251780 6.580943 2.425855 3.670973 4.067925 4.287817 0.000000 2.827660 2.860621 6.781192 5.534821 6.869738 5.312717 4.688804 3.416707 6.084470 2.152015 3.864195 7.333685 5.866623 1.081013 3.405166 2.155033 8.186351 7.936663 7.731511 4.733676 6.136322 4.946893 7.767150 5.064735 0.000000 5.620122 2.867476 6.314949 5.051674 5.680498 5.640294 4.649136 3.418035 5.566251 3.861831 2.155617 6.234106 5.279081 3.402268 1.081836 2.150111 6.583029 6.298663 7.023697 5.784477 6.616906 2.484767 6.739136 5.083183 4.296025 0.000000 8.005609 9.599462 4.961484 5.420871 3.370935 4.699643 5.271998 6.113288 3.394771 7.301954 6.021259 2.159567 3.798249 8.236193 7.107979 8.131075 1.083866 2.154714 5.760765 5.503153 4.834520 5.299336 2.513308 4.885057 9.184763 7.326259 0.000000 8.191692 8.845288 6.548623 6.564238 2.060829 5.336781 5.995509 6.342602 3.823413 7.301925 6.055393 3.388417 3.251805 7.919594 6.769464 7.660508 2.159821 1.086283 7.595898 5.768824 5.854977 5.536930 4.304719 4.114721 8.783987 6.864270 2.492554 0.000000 5.688401 8.879985 2.085311 2.593190 7.676325 4.562301 3.752487 4.801421 5.431127 5.645079 5.409538 5.322323 6.707161 6.824584 6.627602 7.239021 6.520972 7.575990 1.093517 5.356676 4.146070 5.163792 4.534126 7.107679 7.573961 7.271340 6.801716 8.534805 0.000000 6.648758 9.889547 2.014848 3.221062 7.245488 4.588623 4.235186 5.546420 5.090119 6.575835 6.075342 4.568773 6.458349 7.836563 7.414878 8.186589 5.634532 6.876642 1.090364 5.546150 3.982186 5.611952 3.573192 7.085475 8.661489 7.988494 5.695061 7.759643 1.788303 0.000000 6.433021 8.735109 2.084204 2.568983 6.961308 4.636829 3.788028 4.773329 5.024208 5.935573 4.963496 4.596409 6.235875 7.020683 6.208515 7.121644 5.547385 6.646425 1.093606 5.617507 4.433368 4.381218 3.825454 6.826046 7.934430 6.640400 5.668903 7.489126 1.788327 1.790192 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3911022 0.2011084 0.1650489 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. One-electron integral symmetry used in STVInt NBasis= 865 RedAO= T EigKep= 1.16D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 6.82D-07 NBFU= 862 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 973 973 973 973 973 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04997399426 -1646.10727466339 -0.057300669127 -1646.10711422496 0.000160438432 -1646.10765908128 -0.000544856319 -1646.10768455822 -0.000025476941 -1646.10769043771 -0.000005879491 -1646.10769153818 -0.000001100469 -1646.10769160846 -0.000000070284 -1646.10769162453 -0.000000016069 -1646.10769162519 -0.000000000655 -1646.10769162529 -0.000000000104 -1646.10769162541 -0.000000000118 -1646.10769163 12 1.640556252749e+03 -7.057372699992e+03 2.179878094238e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244783598 LenY= 4243824178 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. Fock matrices will be formed incrementally for 20 cycles. PT22573.500S Sat Nov 20 13:06:24 2021 GINC-CIBELES2-322 PAULAPLA 20-Nov-2021 0 Single Point pyrifenox_E CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1076916 RMSD=8.287e-09 Dipole=1.1604664,-0.2440301,-0.3496345 Quadrupole=4.489068,-7.6337152,3.1446472,2.1725884,-3.8813732,-0.2044721 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.3109716037 -1.1218038254 2.8736664674 0 -4.5189053381 -1.9429510348 -0.4173697927 0 3.4380365971 -0.6447406866 -0.1813681611 0 2.1378748445 -1.1582916552 -0.2524907521 0 -0.0168926828 3.7126322817 -1.1283806628 0 1.5694721636 0.9561932953 0.9299111785 0 1.2739900178 -0.3903655882 0.2950362929 0 -0.1447694838 -0.8164120848 0.148678442 0 1.4103268609 2.0510458652 -0.1060572694 0 -0.9663050551 -1.118979567 1.2407279824 0 -0.7137366068 -0.8847838538 -1.1282207994 0 2.4271091552 2.3572944199 -1.0137177054 0 0.2117468448 2.7631094358 -0.2171413269 0 -2.3034202108 -1.4676880487 1.0807781863 0 -2.04692644 -1.2288407941 -1.3183049399 0 -2.8309909073 -1.5125235111 -0.2051225902 0 2.2055539812 3.346853204 -1.9653301459 0 0.9698214188 3.9932714831 -1.9842764181 0 4.3531080643 -1.6135590064 -0.6964603478 0 0.874367774 1.1231684737 1.7530164427 0 2.5821473967 0.9512820103 1.33330735 0 -0.0897532196 -0.6525070579 -1.9820331867 0 3.3651343441 1.8160966785 -0.9714319387 0 -0.6057895205 2.5530324388 0.4687285908 0 -2.9146051145 -1.70819939 1.9393792811 0 -2.4737733427 -1.270542111 -2.3114980971 0 2.9729996612 3.615083994 -2.6821601396 0 0.7637490528 4.7687107522 -2.7165601244 0 4.3360296765 -2.5246728096 -0.0920108548 0 5.3360113539 -1.145450087 -0.6358931599 0 4.1156632347 -1.8562596778 -1.7360231228