Gaussian 16 GINC-GANDULLAS APULGAR Optimization procymidone CONF1 water EM64L-G16RevC.01 12-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 73 73 478 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C13H11Cl2NO2)] C1[X(C13H11Cl2NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 273.0505999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;3;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2928,-2.4409,-1.134;3.2742,2.4194,1.1446;-1.3943,-1.9066,1.2372;-1.3716,1.751,-1.4529;-1.0557,-.0127,-.018;-3.2583,-.5373,.5217;-3.2514,.6733,-.373;-3.5201,.8279,1.0982;-1.8356,-.9444,.6595;-1.8234,.918,-.7068;-4.306,-1.6085,.5105;-4.2841,.9771,-1.4154;.3566,-.014,-.0129;1.0318,1.0799,.5085;1.0398,-1.1057,-.5275;2.4242,-1.0883,-.5021;2.4159,1.0651,.5022;3.1333,-.0118,.0058;-4.5502,1.0283,1.3663;-2.7874,1.3003,1.7413;-4.3085,-2.1582,1.4518;-5.2957,-1.1732,.3831;-4.1417,-2.3189,-.2997;-4.1022,.4129,-2.3295;-5.2795,.7249,-1.0544;-4.2847,2.0381,-1.6629;.4871,1.9192,.9195;.5042,-1.9448,-.9495;4.2145,-.0115,.0141; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4711073/Gau-34186.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4711073/" chk=/home/apulgar/almacen/pesticidas/E2-E3/procymidone/gaussian/water/CONF1/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 procymidone CONF1 water 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 11 11 11 12 12 12 13 13 14 14 15 15 16 17 18 16 17 9 10 9 10 13 7 8 9 11 8 10 12 19 20 21 22 23 24 25 26 14 15 17 27 16 28 18 18 29 1.7273 1.7272 1.206 1.2061 1.3912 1.3892 1.4124 1.5053 1.5049 1.4862 1.4984 1.5035 1.4868 1.4984 1.0831 1.0833 1.09 1.0886 1.0901 1.0895 1.0885 1.0894 1.3872 1.3869 1.3842 1.0817 1.3848 1.0812 1.3855 1.3859 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 9 10 7 7 8 8 9 6 6 8 8 10 6 6 7 7 19 3 3 5 4 4 5 6 6 6 21 21 22 7 7 7 24 24 25 5 5 14 13 13 17 13 13 16 1 1 15 2 2 14 16 16 17 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 13 13 9 11 9 11 11 10 12 10 12 12 19 20 19 20 20 5 6 6 5 7 7 21 22 23 22 23 23 24 25 26 25 26 26 14 15 15 17 27 27 16 28 28 15 18 18 14 18 18 17 29 29 112.3534 123.9335 123.7125 105.7238 125.0081 112.3007 121.9888 118.308 105.6779 124.9862 111.9895 122.4593 118.1843 115.344 120.3535 115.5406 120.3222 114.5641 124.2286 127.8278 107.9415 124.2211 127.7599 108.0102 110.8313 110.5291 111.4717 107.4981 108.2744 108.0968 111.3199 110.642 110.8522 108.1146 108.2904 107.4853 119.1693 119.4689 121.3617 118.462 120.633 120.9018 118.4094 120.7775 120.8089 119.0886 119.0286 121.8806 119.1304 119.0289 121.838 118.0423 120.9794 120.9783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 10 10 13 13 9 9 13 13 9 9 10 10 9 9 11 11 9 9 11 11 7 7 8 8 11 11 7 7 7 8 8 8 9 9 9 10 10 12 12 6 6 8 8 12 12 6 6 6 8 8 8 10 10 10 5 5 15 15 5 5 14 14 13 13 27 27 13 13 28 28 1 1 15 15 2 2 14 14 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 9 10 10 10 10 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 3 6 3 6 4 7 4 7 14 15 14 15 10 12 10 12 19 20 19 20 3 5 3 5 3 5 21 22 23 21 22 23 21 22 23 19 20 19 20 4 5 4 5 4 5 24 25 26 24 25 26 24 25 26 17 27 17 27 16 28 16 28 2 18 2 18 1 18 1 18 17 29 17 29 16 29 16 29 173.8859 -5.6251 -5.8485 174.6405 -173.5788 5.412 6.1563 -174.853 -118.5125 61.4762 61.7828 -118.2285 -0.3265 142.3468 -143.3291 -0.6558 -158.0822 -13.9458 -8.7111 135.4254 -176.0312 3.4569 120.5296 -59.9823 -30.0768 149.4114 -159.0167 -39.9388 80.3074 -85.5028 33.5751 153.8213 62.1264 -178.7956 -58.5495 158.2645 13.8518 8.8884 -135.5243 176.0261 -2.9183 -120.4827 60.5729 30.332 -148.6125 -80.5317 39.7121 158.8603 -154.4134 -34.1695 84.9786 57.9903 178.2341 -62.6177 -179.7924 0.849 0.2192 -179.1394 -179.5094 1.2314 0.479 -178.7802 179.8916 -0.7058 -0.7516 178.651 179.8146 -0.7305 -0.9264 178.5285 179.7235 -0.2465 0.2683 -179.7018 179.8707 -0.1592 0.4675 -179.5624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 496 A 478 A 770 496 1520.8084277948 29 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= 478 RedAO= T EigKep= 1.19D-06 NBF= 478 NBsUse= 477 1.00D-06 EigRej= 5.30D-07 NBFU= 477 Berny optimization. local minimum Step number 10 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00436 0.00635 0.00793 0.01373 0.01463 0.01745 0.02046 0.02256 0.02263 0.02277 0.02278 0.02279 0.02284 0.02288 0.02298 0.02309 0.02504 0.03021 0.03098 0.03763 0.04087 0.05830 0.05859 0.05876 0.05909 0.05946 0.09713 0.09953 0.11674 0.14956 0.15955 0.15994 0.16000 0.16000 0.16005 0.16018 0.16093 0.16294 0.19608 0.19808 0.19886 0.21740 0.22314 0.23198 0.23515 0.24902 0.24949 0.24999 0.25021 0.25039 0.25086 0.25154 0.28226 0.31783 0.32005 0.32632 0.32800 0.32838 0.33813 0.34815 0.34822 0.34880 0.34916 0.34983 0.35030 0.35605 0.35621 0.35798 0.35847 0.35962 0.42162 0.43616 0.43723 0.43779 0.46005 0.47888 0.48008 0.48132 0.50876 1.00001 1.01840 -3.53131020e-08 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.32584 3.32597 2.29800 2.29885 2.65486 2.65475 2.69319 2.87140 2.86975 2.82098 2.84563 2.87081 2.81808 2.84540 2.04800 2.04781 2.06460 2.06123 2.06528 2.06522 2.06119 2.06461 2.63356 2.63240 2.62397 2.04348 2.62558 2.04244 2.62776 2.62897 2.04325 1.95313 2.16765 2.16234 1.84545 2.18235 1.95525 2.13466 2.06315 1.84494 2.18241 1.95802 2.13342 2.06273 2.01165 2.08753 2.01077 2.08743 2.01971 2.16807 2.22774 1.88738 2.16457 2.22955 1.88889 1.92519 1.92523 1.93425 1.88890 1.89332 1.89590 1.93459 1.92501 1.92496 1.89628 1.89320 1.88875 2.07785 2.08355 2.12178 2.06221 2.10420 2.11677 2.06127 2.10486 2.11705 2.07627 2.07240 2.13449 2.07700 2.07242 2.13372 2.05275 2.11521 2.11522 3.04705 -0.09386 -0.10725 3.03503 -3.02663 0.09620 0.12762 -3.03274 -2.15120 0.98894 0.97619 -2.16685 0.00340 2.49573 -2.49038 0.00194 -2.76214 -0.22985 -0.15773 2.37456 -3.08851 0.05237 2.08649 -1.05582 -0.54211 2.59877 -2.78199 -0.69621 1.40412 -1.49394 0.59184 2.69217 1.07924 -3.11816 -1.01784 2.76300 0.23235 0.15648 -2.37417 3.06386 -0.05806 -2.11168 1.04958 0.51859 -2.60334 -1.40165 0.69923 2.78454 -2.68822 -0.58733 1.49798 1.01869 3.11957 -1.07831 -3.13762 0.00660 0.00545 -3.13351 -3.13110 0.01309 0.00900 -3.13000 3.13662 -0.01427 -0.00762 3.12468 3.13490 -0.01566 -0.00931 3.12332 3.14003 -0.00130 0.00738 -3.13394 3.14035 -0.00151 0.00803 -3.13383 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00020 0.00019 0.00005 0.00004 -0.00031 -0.00045 0.00012 -0.00001 0.00010 -0.00022 0.00005 -0.00013 0.00001 -0.00005 -0.00004 -0.00004 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00004 -0.00012 -0.00008 -0.00007 0.00000 -0.00010 0.00002 -0.00003 -0.00006 -0.00003 0.00028 -0.00013 -0.00015 0.00007 -0.00046 -0.00001 -0.00020 0.00039 -0.00012 -0.00018 0.00003 -0.00012 0.00021 -0.00012 -0.00026 0.00003 -0.00021 0.00033 -0.00011 0.00021 -0.00011 0.00002 0.00005 -0.00006 0.00001 -0.00004 0.00004 -0.00004 0.00002 0.00001 -0.00001 -0.00021 0.00016 0.00000 0.00008 -0.00002 -0.00004 -0.00015 0.00020 -0.00017 -0.00005 0.00023 -0.00016 -0.00003 0.00019 -0.00006 -0.00007 0.00013 -0.00008 -0.00007 0.00015 -0.00014 0.00007 0.00007 -0.00011 0.00056 0.00019 0.00086 -0.00062 -0.00045 -0.00091 -0.00075 0.00311 0.00326 0.00345 0.00360 0.00016 0.00011 -0.00002 -0.00008 0.00015 0.00020 0.00061 0.00067 0.00026 -0.00044 0.00031 -0.00038 0.00006 -0.00063 -0.00054 -0.00061 -0.00059 -0.00094 -0.00101 -0.00100 -0.00058 -0.00065 -0.00064 0.00029 -0.00009 -0.00000 -0.00039 0.00034 0.00017 0.00038 0.00021 0.00055 0.00038 -0.00156 -0.00171 -0.00176 -0.00150 -0.00164 -0.00169 -0.00175 -0.00190 -0.00195 0.00027 0.00000 0.00011 -0.00015 -0.00016 -0.00043 -0.00001 -0.00027 -0.00014 -0.00013 0.00013 0.00014 -0.00009 -0.00010 0.00018 0.00017 0.00008 0.00007 0.00009 0.00008 0.00004 0.00005 0.00003 0.00004 -0.00018 -0.00018 -0.00005 -0.00005 0.00027 0.00042 -0.00013 -0.00001 -0.00012 0.00021 -0.00001 0.00009 -0.00000 0.00005 0.00004 0.00003 0.00001 0.00003 0.00001 0.00001 0.00002 0.00003 0.00011 0.00007 0.00005 -0.00001 0.00009 -0.00002 0.00002 0.00006 0.00003 -0.00027 0.00013 0.00013 -0.00003 0.00040 -0.00002 0.00021 -0.00037 0.00008 0.00019 0.00000 0.00012 -0.00021 0.00009 0.00023 -0.00003 0.00022 -0.00031 0.00009 -0.00018 0.00009 -0.00004 -0.00004 0.00008 -0.00001 0.00007 -0.00006 0.00004 -0.00001 -0.00003 -0.00002 0.00017 -0.00012 0.00001 -0.00006 0.00002 0.00003 0.00015 -0.00018 0.00016 0.00004 -0.00020 0.00015 0.00002 -0.00017 0.00005 0.00007 -0.00011 0.00007 0.00006 -0.00013 0.00012 -0.00006 -0.00006 -0.00000 -0.00048 -0.00031 -0.00078 0.00044 0.00045 0.00074 0.00075 -0.00318 -0.00333 -0.00352 -0.00366 -0.00005 -0.00006 0.00011 0.00011 -0.00009 -0.00019 -0.00053 -0.00063 -0.00017 0.00033 -0.00023 0.00027 0.00000 0.00050 0.00082 0.00092 0.00088 0.00121 0.00130 0.00127 0.00085 0.00094 0.00091 -0.00020 0.00012 0.00004 0.00035 -0.00022 -0.00023 -0.00027 -0.00028 -0.00039 -0.00040 0.00204 0.00215 0.00221 0.00197 0.00208 0.00214 0.00215 0.00226 0.00232 -0.00027 -0.00001 -0.00012 0.00014 0.00016 0.00038 0.00001 0.00023 0.00012 0.00013 -0.00014 -0.00013 0.00003 0.00010 -0.00020 -0.00013 -0.00002 -0.00002 -0.00009 -0.00009 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00005 -0.00002 0.00001 0.00002 -0.00004 0.00000 0.00003 -0.00000 0.00000 -0.00003 -0.00003 -0.00000 0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00004 0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00011 0.00008 -0.00011 0.00007 -0.00018 -0.00001 -0.00017 -0.00000 -0.00007 -0.00006 -0.00007 -0.00007 0.00011 0.00005 0.00009 0.00003 0.00006 0.00002 0.00008 0.00004 0.00008 -0.00011 0.00008 -0.00011 0.00007 -0.00013 0.00029 0.00031 0.00029 0.00026 0.00028 0.00027 0.00027 0.00029 0.00028 0.00010 0.00003 0.00003 -0.00003 0.00012 -0.00006 0.00011 -0.00007 0.00017 -0.00001 0.00047 0.00044 0.00045 0.00047 0.00044 0.00045 0.00039 0.00036 0.00037 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00000 -0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00006 0.00000 -0.00002 0.00004 0.00006 0.00005 -0.00000 -0.00001 0.00002 0.00004 -0.00001 0.00001 3.32586 3.32598 2.29800 2.29884 2.65483 2.65472 2.69318 2.87139 2.86972 2.82097 2.84567 2.87077 2.81809 2.84540 2.04800 2.04779 2.06459 2.06122 2.06527 2.06522 2.06119 2.06460 2.63355 2.63239 2.62396 2.04348 2.62557 2.04244 2.62775 2.62896 2.04324 1.95313 2.16765 2.16232 1.84548 2.18230 1.95523 2.13467 2.06317 1.84490 2.18241 1.95805 2.13342 2.06274 2.01163 2.08751 2.01077 2.08745 2.01974 2.16805 2.22777 1.88736 2.16455 2.22955 1.88891 1.92519 1.92527 1.93423 1.88890 1.89332 1.89588 1.93455 1.92497 1.92500 1.89630 1.89322 1.88876 2.07784 2.08354 2.12180 2.06219 2.10419 2.11680 2.06126 2.10485 2.11707 2.07626 2.07239 2.13450 2.07699 2.07241 2.13374 2.05273 2.11522 2.11524 3.04694 -0.09378 -0.10736 3.03510 -3.02681 0.09619 0.12744 -3.03274 -2.15126 0.98888 0.97612 -2.16692 0.00351 2.49577 -2.49029 0.00198 -2.76208 -0.22983 -0.15765 2.37460 -3.08843 0.05226 2.08657 -1.05593 -0.54204 2.59864 -2.78170 -0.69590 1.40442 -1.49368 0.59213 2.69244 1.07951 -3.11787 -1.01756 2.76309 0.23238 0.15651 -2.37420 3.06398 -0.05813 -2.11157 1.04951 0.51876 -2.60335 -1.40118 0.69967 2.78499 -2.68774 -0.58689 1.49842 1.01908 3.11993 -1.07794 -3.13762 0.00659 0.00545 -3.13352 -3.13111 0.01304 0.00900 -3.13003 3.13660 -0.01426 -0.00764 3.12469 3.13484 -0.01566 -0.00933 3.12336 3.14009 -0.00125 0.00738 -3.13396 3.14037 -0.00147 0.00803 -3.13382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.000945 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.765659e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 11 11 11 12 12 12 13 13 14 14 15 15 16 17 18 16 17 9 10 9 10 13 7 8 9 11 8 10 12 19 20 21 22 23 24 25 26 14 15 17 27 16 28 18 18 29 1.76 1.76 1.2161 1.2165 1.4049 1.4048 1.4252 1.5195 1.5186 1.4928 1.5058 1.5192 1.4913 1.5057 1.0838 1.0837 1.0925 1.0908 1.0929 1.0929 1.0907 1.0925 1.3936 1.393 1.3885 1.0814 1.3894 1.0808 1.3906 1.3912 1.0812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 9 9 10 7 7 8 8 9 6 6 8 8 10 6 6 7 7 19 3 3 5 4 4 5 6 6 6 21 21 22 7 7 7 24 24 25 5 5 14 13 13 17 13 13 16 1 1 15 2 2 14 16 16 17 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 13 13 9 11 9 11 11 10 12 10 12 12 19 20 19 20 20 5 6 6 5 7 7 21 22 23 22 23 23 24 25 26 25 26 26 14 15 15 17 27 27 16 28 28 15 18 18 14 18 18 17 29 29 111.9059 124.1971 123.8927 105.7365 125.0394 112.0276 122.3072 118.2095 105.7075 125.0426 112.1863 122.2359 118.186 115.2592 119.6069 115.2086 119.6009 115.7211 124.2212 127.6401 108.1387 124.0209 127.7438 108.2252 110.3053 110.3077 110.8244 108.226 108.4792 108.6268 110.8436 110.2948 110.292 108.649 108.4724 108.2176 119.0522 119.3786 121.5691 118.156 120.5616 121.2822 118.1023 120.5995 121.298 118.9614 118.7396 122.297 119.0035 118.7411 122.2533 117.6139 121.1927 121.1934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 10 10 13 13 9 9 13 13 9 9 10 10 9 9 11 11 9 9 11 11 7 7 8 8 11 11 7 7 7 8 8 8 9 9 9 10 10 12 12 6 6 8 8 12 12 6 6 6 8 8 8 10 10 10 5 5 15 15 5 5 14 14 13 13 27 27 13 13 28 28 1 1 15 15 2 2 14 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 9 10 10 10 10 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 3 6 3 6 4 7 4 7 14 15 14 15 10 12 10 12 19 20 19 20 3 5 3 5 3 5 21 22 23 21 22 23 21 22 23 19 20 19 20 4 5 4 5 4 5 24 25 26 24 25 26 24 25 26 17 27 17 27 16 28 16 28 2 18 2 18 1 18 1 18 17 29 17 29 16 29 16 174.5831 -5.3777 -6.1448 173.8944 -173.4133 5.5118 7.312 -173.763 -123.2546 56.6622 55.9318 -124.1514 0.1949 142.9946 -142.6882 0.1114 -158.2592 -13.1696 -9.0372 136.0524 -176.9585 3.0006 119.547 -60.4939 -31.0604 148.8987 -159.3963 -39.8898 80.4502 -85.5964 33.9101 154.2501 61.8358 -178.6577 -58.3177 158.308 13.3126 8.9657 -136.0297 175.5465 -3.3268 -120.9901 60.1366 29.7129 -149.1604 -80.3087 40.063 159.5425 -154.0234 -33.6516 85.8278 58.3664 178.7381 -61.7825 -179.7726 0.3781 0.3125 -179.5368 -179.3988 0.7498 0.5158 -179.3355 179.7153 -0.8174 -0.4366 179.0307 179.6163 -0.8974 -0.5335 178.9529 179.9104 -0.0743 0.423 -179.5617 179.9288 -0.0865 0.4601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0320723784 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 273.0505999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;3;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2928,-2.4409,-1.134;3.2742,2.4194,1.1446;-1.3943,-1.9066,1.2372;-1.3716,1.751,-1.4529;-1.0557,-.0127,-.018;-3.2583,-.5373,.5217;-3.2514,.6733,-.3729;-3.5201,.8279,1.0983;-1.8356,-.9444,.6595;-1.8234,.9179,-.7068;-4.3061,-1.6085,.5105;-4.2841,.9771,-1.4154;.3566,-.014,-.0129;1.0318,1.0799,.5085;1.0398,-1.1057,-.5275;2.4243,-1.0883,-.5021;2.4159,1.0651,.5022;3.1333,-.0117,.0058;-4.5502,1.0283,1.3663;-2.7874,1.3003,1.7413;-4.3085,-2.1581,1.4518;-5.2957,-1.1732,.3831;-4.1417,-2.3189,-.2997;-4.1022,.4129,-2.3295;-5.2795,.7249,-1.0544;-4.2847,2.0381,-1.6629;.4871,1.9192,.9195;.5042,-1.9448,-.9495;4.2145,-.0115,.0141; 0.000000 5.367997 0.000000 5.279879 6.365315 0.000000 6.279424 5.364430 4.540458 0.000000 5.104065 5.100447 2.297240 2.295504 0.000000 7.020172 7.197467 2.421109 3.563032 2.327679 0.000000 7.287282 6.923530 3.563348 2.421072 2.327583 1.505281 0.000000 7.879363 6.978315 3.466447 3.460706 2.833014 1.504918 1.503506 0.000000 5.635358 6.136786 1.205997 3.455852 1.391188 1.486219 2.384800 2.484168 0.000000 6.135185 5.627389 3.455677 1.206149 1.389204 2.384527 1.486788 2.478930 2.309834 0.000000 7.819231 8.607300 3.015864 4.873652 3.659338 1.498438 2.664431 2.626654 2.562481 3.745448 0.000000 8.316945 8.109294 4.868595 3.013765 3.654396 2.664173 1.498446 2.631380 3.740630 2.561322 3.224132 0.000000 3.970939 3.971519 2.865433 2.859303 1.412353 3.691569 3.690524 4.119768 2.474636 2.470344 4.955527 4.948266 0.000000 4.495148 2.688303 3.916158 3.173961 2.414285 4.584857 4.391865 4.596873 3.513223 3.107350 5.976654 5.654253 1.387174 0.000000 2.688273 4.496047 3.111365 3.851244 2.417723 4.460712 4.647921 5.212938 3.114986 3.510741 5.468882 5.785337 1.386874 2.418709 0.000000 1.727278 3.967067 4.275053 4.834685 3.674408 5.800299 5.944146 6.447339 4.417748 4.702073 6.825913 7.078243 2.380858 2.767871 1.384782 0.000000 3.967210 1.727217 4.887642 4.317232 3.672135 5.896210 5.747896 5.970582 4.705149 4.410839 7.234174 6.969572 2.381265 1.384198 2.768829 2.376087 0.000000 2.688049 2.688344 5.060249 5.052671 4.189091 6.433939 6.432537 6.794592 5.097793 5.093264 7.625527 7.616771 2.776745 2.420892 2.421539 1.385496 1.385912 0.000000 8.933102 7.950172 4.311652 4.309734 3.900208 2.198491 2.199523 1.083114 3.429292 3.427160 2.782905 2.794835 5.202466 5.647796 6.276045 7.524218 7.019620 7.872063 0.000000 7.696308 6.192784 3.532585 3.522887 2.796065 2.255233 2.253607 1.083325 2.667351 2.658735 3.504618 3.508471 3.832667 4.019281 5.058030 6.156227 5.353961 6.307781 1.822715 0.000000 8.034068 8.862543 2.932908 5.687190 4.164607 2.143605 3.530422 3.108564 2.866355 4.505276 1.089990 4.248658 5.339124 6.316136 5.799107 7.091692 7.517229 7.878988 3.196724 3.789248 0.000000 8.813142 9.323600 4.060613 5.226929 4.414226 2.138812 2.856615 2.769274 3.478651 4.197354 1.088625 2.980259 5.783575 6.717882 6.400984 7.771008 8.030795 8.517036 2.523710 3.775568 1.756912 0.000000 7.482201 8.918137 3.175006 5.056479 3.862849 2.151584 3.122690 3.499065 2.850900 4.002211 1.090057 3.482664 5.062652 6.242663 5.326557 6.683379 7.422780 7.638238 3.761159 4.370236 1.766758 1.763672 0.000000 8.016180 8.396772 5.043216 3.164650 3.847692 3.121533 2.149308 3.501468 3.989164 2.842676 3.491858 1.089518 5.042779 5.903973 5.656237 6.941678 7.136496 7.614851 3.773344 4.368945 4.577176 3.361288 3.403554 0.000000 9.138583 8.992903 5.222206 4.059986 4.411187 2.856972 2.140132 2.782072 4.193373 3.478889 2.973431 1.088502 5.778993 6.511647 6.600187 7.933509 7.858661 8.511303 2.546284 3.789181 3.941531 2.381072 3.336013 1.763335 0.000000 8.818181 8.072448 5.685590 2.934747 4.163855 3.529638 2.143445 3.110133 4.504079 2.868234 4.245186 1.089426 5.336243 5.822260 6.286724 7.492113 7.108667 7.874867 3.204074 3.791459 5.225887 3.939616 4.567504 1.766043 1.756213 0.000000 5.576776 2.840560 4.275215 3.018511 2.644137 4.496747 4.147190 4.156943 3.696310 2.997645 5.965404 5.394721 2.150259 1.081744 3.398457 3.849508 2.150385 3.400921 5.134931 3.432244 6.317077 6.579623 6.393291 5.821181 6.210965 5.427060 0.000000 2.838416 5.577103 2.896072 4.175082 2.652153 4.278085 4.614247 5.298691 3.010708 3.697571 5.038176 5.628703 2.151074 3.398957 1.081232 2.149516 3.849905 3.400219 6.304689 5.348406 5.382700 6.000828 4.706031 5.355527 6.370999 6.269451 4.292338 0.000000 2.840715 2.841068 6.045284 6.038469 5.270281 7.508459 7.507221 7.855173 6.155516 6.151409 8.683098 8.674456 3.857935 3.400733 3.401319 2.151904 2.152268 1.081191 8.929139 7.330079 8.905941 9.587977 8.674597 8.650957 9.582266 8.902226 4.294333 4.293268 0.000000 C13H11Cl2NO2 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 0 273.0505999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;3;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4206,2.6148,.6197;3.4023,-2.6099,-.612;-1.2584,1.6089,-1.6101;-1.2521,-1.4181,1.7741;-.9278,.013,.0088;-3.1274,.4174,-.6361;-3.1259,-.5835,.4882;-3.3893,-1.0369,-.921;-1.7035,.7863,-.8489;-1.6996,-.7557,.871;-4.1734,1.469,-.8495;-4.163,-.6658,1.5666;.4846,.0119,.0092;1.1599,-1.1663,-.2736;1.1677,1.1854,.2913;2.5522,1.162,.2756;2.544,-1.1518,-.265;3.2613,.0034,.0026;-4.4188,-1.2871,-1.1463;-2.655,-1.6319,-1.4503;-4.1713,1.8136,-1.8836;-5.1642,1.0701,-.6393;-4.0109,2.3306,-.2018;-3.9836,.074,2.346;-5.1567,-.4923,1.1575;-4.1664,-1.6533,2.0268;.6153,-2.0717,-.5057;.6319,2.0938,.5297;4.3425,.0006,-.0011; 0.5483813 0.2077892 0.1728226 -101.56703 -101.56697 -19.13258 -19.13223 -14.38298 -10.30666 -10.30627 -10.25399 -10.25392 -10.24348 -10.20853 -10.20826 -10.20226 -10.19978 -10.19962 -10.19327 -10.16555 -10.16544 -9.48229 -9.48223 -7.24678 -7.24672 -7.23716 -7.23710 -7.23669 -7.23662 -1.09922 -1.07808 -0.99292 -0.93005 -0.90753 -0.89408 -0.84143 -0.77559 -0.75402 -0.75289 -0.71814 -0.69407 -0.67607 -0.62388 -0.61658 -0.59200 -0.56560 -0.54020 -0.52317 -0.51449 -0.49325 -0.48082 -0.47453 -0.46718 -0.45499 -0.44407 -0.44283 -0.43085 -0.42515 -0.42349 -0.40860 -0.39806 -0.39740 -0.39590 -0.38889 -0.38267 -0.38043 -0.34462 -0.33670 -0.32768 -0.32516 -0.31710 -0.30851 -0.29056 -0.28328 -0.26835 -0.26185 -0.04800 -0.04484 -0.03775 -0.00357 0.00080 0.01316 0.01415 0.01925 0.02589 0.03269 0.03430 0.04202 0.04335 0.04531 0.05400 0.05730 0.06245 0.06310 0.06721 0.07611 0.07772 0.08373 0.09090 0.09394 0.09671 0.09846 0.10168 0.10440 0.10708 0.11118 0.11565 0.11989 0.12372 0.12909 0.13054 0.13488 0.13618 0.13941 0.14287 0.14901 0.15163 0.15900 0.16304 0.16533 0.16898 0.17030 0.17562 0.17980 0.18002 0.18469 0.19040 0.19141 0.19974 0.20062 0.20286 0.20613 0.20919 0.21060 0.21689 0.22116 0.22598 0.22832 0.23508 0.23664 0.24484 0.24855 0.25059 0.25572 0.25810 0.26432 0.26791 0.27033 0.27239 0.27394 0.27870 0.28148 0.28316 0.28890 0.29413 0.29585 0.30103 0.30452 0.31296 0.31455 0.32209 0.32499 0.32812 0.33263 0.33789 0.34264 0.34493 0.34814 0.35202 0.35905 0.36945 0.37635 0.38066 0.38590 0.39725 0.40535 0.40984 0.42159 0.43096 0.44047 0.44642 0.45354 0.46076 0.46573 0.47159 0.48029 0.48453 0.49097 0.49909 0.50323 0.50908 0.51769 0.53746 0.54843 0.55516 0.56326 0.58017 0.58775 0.59012 0.59921 0.60712 0.61519 0.61848 0.62996 0.63495 0.64282 0.64987 0.65582 0.65775 0.65904 0.66625 0.66768 0.67623 0.67648 0.68573 0.68767 0.68915 0.69806 0.70078 0.70859 0.71345 0.71446 0.72875 0.73458 0.73930 0.75196 0.76553 0.77968 0.78795 0.79886 0.80932 0.83503 0.84061 0.84598 0.84987 0.85407 0.85917 0.85985 0.86391 0.86777 0.87747 0.88525 0.89533 0.89808 0.92384 0.93067 0.94224 0.95329 0.95659 0.96501 0.96997 0.98023 0.98609 0.99389 1.01864 1.02787 1.03228 1.04939 1.06923 1.08076 1.09327 1.10004 1.10975 1.12752 1.14461 1.16772 1.17551 1.18358 1.19304 1.20550 1.21052 1.22061 1.23154 1.24269 1.25259 1.25798 1.28030 1.29740 1.30711 1.31468 1.32214 1.33497 1.36380 1.39763 1.39883 1.41907 1.43235 1.47313 1.48144 1.49056 1.49646 1.50688 1.52705 1.53112 1.53398 1.55354 1.56677 1.57334 1.58643 1.58973 1.59959 1.60803 1.60946 1.61947 1.63425 1.63806 1.64838 1.65869 1.67960 1.69311 1.70268 1.70484 1.70979 1.72932 1.74095 1.75338 1.76432 1.77138 1.79370 1.79650 1.83112 1.83650 1.84090 1.84676 1.87903 1.89268 1.90646 1.91975 1.92976 1.96228 1.96807 1.97020 1.98886 1.99620 2.01863 2.02819 2.03785 2.04680 2.06463 2.06946 2.07336 2.09004 2.09568 2.11010 2.13454 2.16549 2.17927 2.19065 2.20323 2.23855 2.25186 2.25970 2.26236 2.28816 2.29559 2.30723 2.34996 2.36402 2.37196 2.42234 2.45326 2.45803 2.46408 2.48850 2.51207 2.53037 2.54607 2.54887 2.55653 2.56504 2.56931 2.57539 2.58141 2.60353 2.61921 2.64111 2.64989 2.66053 2.67294 2.67870 2.69067 2.69111 2.71783 2.74112 2.74785 2.75439 2.76344 2.76948 2.77443 2.78590 2.81058 2.83048 2.84267 2.84479 2.85952 2.87927 2.89388 2.90611 2.91799 2.92581 2.93718 2.95464 2.96192 2.98117 2.98731 3.04037 3.07297 3.08162 3.08982 3.17130 3.18201 3.19189 3.23702 3.24460 3.27396 3.35089 3.35794 3.36354 3.38439 3.44050 3.46745 3.52466 3.53954 3.56119 3.56777 3.61963 3.63295 3.71795 3.73363 3.77347 3.80560 3.81359 3.82913 3.83195 3.85369 3.88784 3.95089 3.99632 4.03568 4.11076 4.13559 4.19805 4.30030 4.47556 4.55472 4.84120 5.01606 5.03085 5.07974 5.10965 5.25243 5.28597 5.74359 5.81883 9.77247 9.80091 23.53077 23.85417 23.85642 23.87734 23.88227 23.91825 23.95897 23.98921 23.99725 24.05534 24.07113 24.07543 24.16763 25.82240 25.83116 26.09866 26.19644 26.62755 26.63339 35.58433 50.01331 50.06888 215.76232 215.79623 1-A. -5.6296 -0.7358 -0.6810 5.7182 -92.9403 -126.2719 -129.9389 1.3887 1.2000 12.3598 23.4434 -9.8882 -13.5552 1.3887 1.2000 12.3598 -104.8753 -2.9487 -3.0409 -10.5082 -4.5043 -3.9863 1.8980 -0.1556 0.2797 -15.8157 -5190.6121 -1790.5511 -717.7645 21.6132 19.5091 1.8986 47.7640 0.8829 40.3519 -1288.6277 -1082.1733 -444.4953 8.2080 2.2437 2.1216 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 0 273.0505999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;3;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3456,-2.5323,-.9715;3.2968,2.5234,.9979;-1.4049,-1.9625,1.1908;-1.3817,1.7943,-1.4288;-1.0542,-.0249,-.0327;-3.2744,-.5626,.5054;-3.2663,.6894,-.3555;-3.5283,.7948,1.1372;-1.8461,-.9789,.6279;-1.8354,.9367,-.695;-4.3277,-1.6378,.4577;-4.3115,1.0402,-1.3811;.3709,-.0202,-.0211;1.0402,1.1139,.4349;1.0616,-1.1464,-.4629;2.4503,-1.1178,-.4282;2.4287,1.1001,.4337;3.1598,-.0056,.0114;-4.5579,.9915,1.4124;-2.7768,1.2337,1.7828;-4.3183,-2.219,1.3828;-5.3173,-1.1935,.344;-4.1517,-2.3173,-.38;-4.1384,.4978,-2.3139;-5.3055,.7875,-1.01;-4.2886,2.1116,-1.5942;.4876,1.9764,.7812;.5267,-2.0136,-.8234;4.2409,-.0003,.0243; 0.000000 5.425929 0.000000 5.250446 6.501216 0.000000 6.424586 5.320557 4.579967 0.000000 5.150393 5.146571 2.318212 2.316410 0.000000 7.062956 7.276433 2.434022 3.588697 2.346910 0.000000 7.380807 6.947608 3.590050 2.434069 2.346878 1.519481 0.000000 7.922484 7.041901 3.480521 3.491613 2.856834 1.518605 1.519165 0.000000 5.650197 6.233147 1.216052 3.483787 1.404893 1.492800 2.401593 2.497014 0.000000 6.241261 5.632300 3.485211 1.216499 1.404832 2.399914 1.491262 2.498539 2.328078 0.000000 7.856310 8.702812 3.030714 4.900741 3.682026 1.505845 2.683985 2.649171 2.573168 3.764052 0.000000 8.459402 8.108298 4.907027 3.025665 3.682693 2.683915 1.505722 2.648646 3.767140 2.571429 3.248612 0.000000 4.007800 4.008630 2.897335 2.888847 1.425174 3.722870 3.720852 4.148417 2.501100 2.497520 4.992220 4.989845 0.000000 4.537316 2.719494 4.001733 3.130825 2.429459 4.629443 4.399008 4.633141 3.570426 3.094743 6.032106 5.651894 1.393620 0.000000 2.719558 4.538399 3.079646 3.943366 2.432993 4.481012 4.702415 5.234046 3.110094 3.575743 5.489372 5.873196 1.393007 2.432141 0.000000 1.759960 4.001090 4.265796 4.915813 3.692203 5.826839 5.995907 6.469270 4.426469 4.760193 6.855343 7.161452 2.386265 2.777359 1.389397 0.000000 4.001155 1.760029 4.964763 4.297639 3.689702 5.940981 5.764087 6.006116 4.757507 4.413990 7.290048 6.980458 2.386731 1.388544 2.778374 2.379576 0.000000 2.717457 2.718065 5.104574 5.092997 4.214292 6.477145 6.473997 6.829211 5.136771 5.132164 7.676270 7.671541 2.789126 2.434183 2.434882 1.390551 1.391189 0.000000 8.975784 8.013331 4.326245 4.336506 3.923907 2.210260 2.210167 1.083754 3.442633 3.443216 2.806716 2.804744 5.231757 5.684093 6.298074 7.546600 7.055608 7.906914 0.000000 7.697571 6.258355 3.528236 3.546179 2.801383 2.259758 2.260201 1.083652 2.663813 2.667207 3.522341 3.521809 3.838563 4.049767 5.043949 6.143341 5.379118 6.317977 1.835264 0.000000 8.023492 8.979256 2.930970 5.712744 4.179938 2.145470 3.547840 3.125229 2.866934 4.521087 1.092537 4.273371 5.366019 6.381222 5.787966 7.092687 7.578837 7.918437 3.219523 3.802287 0.000000 8.863891 9.404519 4.076185 5.249662 4.436364 2.144160 2.870746 2.789828 3.489405 4.211968 1.090755 2.996182 5.819404 6.763900 6.429908 7.806236 8.078924 8.566376 2.548061 3.796869 1.768848 0.000000 7.523612 8.989393 3.183969 5.067322 3.869033 2.152237 3.134415 3.517839 2.850009 4.006549 1.092897 3.507231 5.085126 6.276323 5.343764 6.710171 7.459297 7.678147 3.784922 4.379235 1.773410 1.773607 0.000000 8.184990 8.387648 5.080165 3.172336 3.871584 3.133616 2.152345 3.517187 4.011250 2.849075 3.504140 1.092866 5.085167 5.895231 5.759332 7.041081 7.144139 7.676200 3.782214 4.379391 4.591244 3.363759 3.415443 0.000000 9.266299 9.002428 5.255520 4.072538 4.437162 2.871321 2.143872 2.787270 4.215525 3.487537 2.998767 1.090733 5.818223 6.516319 6.676787 8.007555 7.873985 8.563497 2.543302 3.793855 3.967246 2.399532 3.371659 1.773809 0.000000 8.957358 8.026612 5.715734 2.928889 4.178985 3.547966 2.145201 3.126096 4.522715 2.864784 4.274307 1.092545 5.360034 5.788710 6.365449 7.563131 7.089260 7.908162 3.219718 3.802708 5.255186 3.967128 4.594304 1.773315 1.768742 0.000000 5.618615 2.870130 4.389125 2.900238 2.654262 4.547041 4.127984 4.201191 3.768796 2.942187 6.029414 5.346276 2.155006 1.081364 3.410182 3.858672 2.157949 3.414961 5.179278 3.494402 6.407792 6.628449 6.427022 5.758952 6.179114 5.335971 0.000000 2.870059 5.619135 2.791163 4.302106 2.660683 4.280120 4.681035 5.307871 2.967668 3.781568 5.034605 5.748445 2.154394 3.410010 1.080815 2.158425 3.859124 3.414976 6.315231 5.315126 5.327640 6.015607 4.709102 5.503805 6.472675 6.387330 4.300776 0.000000 2.864302 2.865018 6.089865 6.078290 5.295531 7.551714 7.548440 7.888674 6.194693 6.190113 8.734427 8.729346 3.870366 3.413883 3.414535 2.158729 2.159313 1.081240 8.962670 7.339182 8.945885 9.637738 8.715923 8.713702 9.634570 8.934909 4.309077 4.309024 0.000000 C13H11Cl2NO2 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 0 273.0505999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;3;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4678,2.6326,.623;3.416,-2.648,-.6234;-1.2743,1.7753,-1.4613;-1.2715,-1.5801,1.656;-.9336,.0264,.0218;-3.1501,.4877,-.5965;-3.1488,-.6323,.4304;-3.4043,-.9441,-1.0343;-1.7203,.8804,-.7691;-1.72,-.8323,.8077;-4.201,1.5608,-.7041;-4.1993,-.8351,1.4898;.4915,.0177,.0177;1.1602,-1.17,-.2729;1.1829,1.1933,.3016;2.5716,1.1578,.2778;2.5487,-1.1585,-.267;3.2805,-.006,.0007;-4.4331,-1.1755,-1.2844;-2.651,-1.4699,-1.609;-4.1862,2.0074,-1.701;-5.1922,1.1383,-.5342;-4.0272,2.35,.0317;-4.0291,-.1684,2.3389;-5.1911,-.6349,1.0824;-4.1799,-1.8664,1.8501;.6071,-2.0714,-.4982;.6484,2.1031,.5353;4.3617,-.0149,-.0062; 0.5385818 0.2066775 0.1686950 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= 491 491 491 491 491 MxSgAt= 29 MxSgA2= 29. 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= 478 RedAO= T EigKep= 1.25D-06 NBF= 478 NBsUse= 477 1.00D-06 EigRej= 6.16D-07 NBFU= 477 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= 491 491 491 491 491 MxSgAt= 29 MxSgA2= 29. 1 -2.21484453e+00 -2.89486216e-01 -2.67942748e-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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.007641572 -0.011577816 -0.005346653 0.007565644 0.011627251 0.005456831 0.005934827 -0.013914913 0.008888595 0.006568799 0.012609142 -0.011128067 0.003297696 -0.000507139 0.000168883 -0.001233874 -0.007473242 0.001782136 -0.000806643 0.003922713 -0.006778684 -0.003763108 0.007124889 0.010112610 -0.007459851 0.004644217 -0.003604865 -0.008463232 -0.004111957 0.003958814 -0.003788606 -0.002615703 0.000142130 -0.003753940 0.001012818 -0.001978099 0.005274857 0.000012415 0.000032771 -0.002830056 0.004183302 0.002553087 -0.002749492 -0.004175728 -0.002662476 -0.004001231 0.006078414 0.002861929 -0.004019790 -0.006078081 -0.002815758 0.005297085 -0.000003146 -0.000005275 -0.000921501 -0.000141619 -0.000349461 0.001410562 -0.000269882 -0.000391397 0.000982776 -0.000728176 0.001719030 -0.001265393 0.001218757 -0.000317667 0.001247968 -0.001013120 -0.001546522 0.001181229 -0.001323231 -0.001730532 -0.001273785 -0.000780905 0.001195325 0.001018029 0.002234725 -0.000284348 -0.000598375 -0.000010223 -0.000433279 -0.000757469 0.000041183 0.000528856 0.000265300 0.000015056 -0.000027916 0.013914913 0.004658447 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1627.90192404857 -1627.90198520531 -0.000061156730 -1627.90198513386 0.000000071447 -1627.90198588966 -0.000000755802 -1627.90198592271 -0.000000033054 -1627.90198593330 -0.000000010589 -1627.90198593348 -0.000000000171 -1627.90198593373 -0.000000000255 -1627.90198593362 0.000000000109 -1627.90198593365 -0.000000000032 -1627.90198593 10 1.622744146235e+03 -6.854244956608e+03 2.093768020597e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324119448 LenY= 11323872936 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) PT17373.700S 2023-01-12T21:32:03.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.358379 0.368097 -0.389014 -0.390430 0.500340 0.507323 0.406477 -0.746687 -0.086533 -0.055525 -0.427201 -0.429438 -2.002159 -0.296067 -0.174723 0.838211 0.855445 -0.881494 0.206079 0.198567 0.175608 0.168323 0.174591 0.178448 0.168590 0.175498 0.194382 0.195056 0.209857 -0.00000 -101.56709 -101.56702 -19.13420 -19.13404 -14.38618 -10.31040 -10.31019 -10.25810 -10.25804 -10.24793 -10.21230 -10.21201 -10.20570 -10.20311 -10.20289 -10.19609 -10.16766 -10.16759 -9.48165 -9.48159 -7.24626 -7.24619 -7.23652 -7.23646 -7.23611 -7.23604 -1.09294 -1.07313 -0.98694 -0.92456 -0.90117 -0.88591 -0.83820 -0.77473 -0.75490 -0.75210 -0.71663 -0.69162 -0.67345 -0.62371 -0.61594 -0.58835 -0.56363 -0.53860 -0.51925 -0.51471 -0.49223 -0.47929 -0.47275 -0.46439 -0.45309 -0.44269 -0.44136 -0.42909 -0.42289 -0.42156 -0.40960 -0.39793 -0.39725 -0.39555 -0.39017 -0.38333 -0.37617 -0.34529 -0.33611 -0.32768 -0.32488 -0.31626 -0.30951 -0.29071 -0.28391 -0.26759 -0.26383 -0.05176 -0.04751 -0.03949 -0.01271 0.00053 0.00939 0.01384 0.01764 0.02497 0.03151 0.03302 0.04041 0.04359 0.04498 0.05385 0.05753 0.06119 0.06165 0.06646 0.07527 0.07748 0.08318 0.09007 0.09304 0.09633 0.09828 0.09919 0.10206 0.10682 0.11062 0.11564 0.11818 0.12230 0.12629 0.12898 0.13254 0.13445 0.13787 0.14282 0.14805 0.15002 0.15840 0.16070 0.16389 0.16775 0.16866 0.17387 0.17791 0.17875 0.18314 0.19024 0.19125 0.19739 0.19904 0.20058 0.20470 0.20831 0.21070 0.21714 0.22110 0.22523 0.22706 0.23386 0.23483 0.24537 0.24801 0.24913 0.25415 0.25692 0.26199 0.26451 0.26560 0.27047 0.27210 0.27502 0.27791 0.28386 0.28460 0.29300 0.29544 0.29747 0.30317 0.31111 0.31248 0.31884 0.32223 0.32412 0.33114 0.33584 0.33804 0.34187 0.34651 0.34749 0.35724 0.36675 0.37243 0.37504 0.38283 0.39598 0.40180 0.40925 0.41926 0.43094 0.43782 0.44272 0.45262 0.46025 0.46340 0.46606 0.47286 0.47786 0.48533 0.49823 0.49870 0.50635 0.51698 0.53125 0.54414 0.55215 0.56050 0.57663 0.58427 0.58847 0.59582 0.60234 0.60948 0.61398 0.62774 0.63197 0.63944 0.64482 0.65118 0.65698 0.65954 0.66429 0.66602 0.67362 0.67534 0.68354 0.68589 0.68703 0.69269 0.70099 0.70566 0.71092 0.71412 0.72596 0.73108 0.73761 0.75191 0.76332 0.77426 0.78498 0.79783 0.80890 0.83476 0.84023 0.84663 0.85060 0.85559 0.85754 0.86105 0.86267 0.86797 0.87619 0.87996 0.89155 0.89393 0.91832 0.93062 0.93969 0.94797 0.95278 0.96076 0.96649 0.97202 0.97442 0.98926 1.01422 1.02317 1.02657 1.04526 1.06412 1.07309 1.08501 1.09507 1.10570 1.12309 1.13955 1.16045 1.17540 1.18384 1.19156 1.20207 1.20722 1.21413 1.22990 1.24252 1.24514 1.24752 1.27534 1.29306 1.29832 1.31014 1.31752 1.32769 1.35830 1.39218 1.39823 1.41476 1.42428 1.47170 1.47735 1.48572 1.49132 1.50176 1.51963 1.52551 1.52768 1.54709 1.55737 1.56530 1.57428 1.57840 1.59179 1.60088 1.60279 1.61257 1.62546 1.63198 1.64044 1.65403 1.67126 1.68623 1.69578 1.69844 1.70695 1.72308 1.73509 1.74677 1.75530 1.76047 1.78250 1.78691 1.82223 1.83069 1.83412 1.84526 1.87543 1.88457 1.90188 1.91464 1.92061 1.95595 1.95885 1.96258 1.98239 1.98971 2.00982 2.01903 2.02814 2.03750 2.05461 2.06089 2.06513 2.08195 2.08851 2.10093 2.12307 2.16048 2.16922 2.18047 2.19316 2.22771 2.24281 2.24597 2.26063 2.27874 2.29016 2.30073 2.34378 2.35343 2.35743 2.41453 2.44560 2.45189 2.45709 2.48484 2.50331 2.52102 2.52755 2.54061 2.54731 2.55833 2.56117 2.56584 2.56616 2.59865 2.61228 2.62748 2.64125 2.64785 2.66330 2.66894 2.67811 2.68298 2.71219 2.73113 2.73738 2.74405 2.75346 2.75585 2.76870 2.78064 2.80928 2.82854 2.83607 2.84213 2.85603 2.86600 2.88445 2.89951 2.90829 2.91748 2.93237 2.93852 2.95127 2.96882 2.97146 3.02026 3.05649 3.07521 3.07656 3.15294 3.16152 3.17714 3.21841 3.22433 3.25169 3.33527 3.34265 3.35027 3.37005 3.42628 3.44264 3.50536 3.51254 3.53899 3.54212 3.60528 3.61100 3.69741 3.71872 3.76217 3.79278 3.80159 3.82050 3.82220 3.84348 3.88061 3.92986 3.98459 4.02370 4.10703 4.12814 4.18831 4.28264 4.45355 4.52809 4.82604 4.98301 5.01205 5.07295 5.10532 5.24465 5.27173 5.73005 5.80550 9.75915 9.78888 23.52459 23.82195 23.82655 23.85025 23.86353 23.88523 23.94044 23.97615 23.98220 24.03875 24.05013 24.05808 24.14389 25.81896 25.82672 26.08752 26.18145 26.60326 26.60343 35.55976 50.00222 50.05431 215.74810 215.78353 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.366970 0.378271 -0.391917 -0.393525 0.475179 0.498670 0.395256 -0.730286 -0.115661 -0.084913 -0.427141 -0.424483 -1.833320 -0.445237 -0.291228 0.932783 0.944405 -0.919615 0.208269 0.200652 0.176768 0.169858 0.175546 0.180192 0.170128 0.176647 0.197485 0.197186 0.213059 -0.00000 -2.34301904e+00 -2.73537706e-01 -3.07450074e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9554 -0.6953 -0.7815 6.0465 -93.0415 -129.3184 -128.2094 1.3177 1.4422 12.4018 23.8149 -12.4619 -11.3530 1.3177 1.4422 12.4018 -112.2551 -3.0261 -3.3346 -10.2462 -4.7201 -4.9810 -0.9379 0.1679 0.2712 -16.7002 -5266.9677 -1902.0767 -654.9980 20.3467 23.6939 1.9417 53.4918 1.8689 35.4440 -1329.3522 -1088.7395 -453.2810 7.4884 1.7297 2.3780 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1627.9019859 6.16E-9 1.031E-5 17.7118592,-11.7880498,-5.9238094,-0.9287265,-1.0723863,8.7478405 C01 [X(C13H11Cl2N1O2)] -2.3439849 0.2335278 0.3320934 -0.000000418 -0.000011670 0.000001353 0.000005261 0.000004147 -0.000011144 0.000003023 0.000002929 -0.000007042 -0.000001251 -0.000004120 0.000008297 -0.000023061 -0.000004112 -0.000002488 0.000042058 0.000008543 -0.000006090 -0.000015675 0.000007474 0.000015861 -0.000000009 0.000003980 -0.000007317 0.000007510 0.000030273 0.000026720 0.000016107 -0.000026924 -0.000010602 -0.000017083 0.000006449 0.000002595 -0.000000018 0.000007155 -0.000001479 0.000001453 -0.000001125 -0.000002989 0.000007098 0.000006948 -0.000003295 0.000003290 -0.000008386 -0.000003224 -0.000015465 0.000014828 0.000002141 -0.000014648 -0.000019505 -0.000011509 0.000013682 -0.000003862 -0.000005328 0.000000949 0.000000416 -0.000001343 0.000003705 -0.000000645 -0.000007248 -0.000003709 0.000007865 0.000009829 0.000000391 -0.000002851 0.000003639 -0.000002327 0.000002398 0.000012615 -0.000002464 -0.000009261 0.000005582 0.000000810 0.000004788 0.000007525 -0.000002291 -0.000006993 -0.000005798 0.000000229 -0.000001585 -0.000008197 -0.000004352 -0.000003066 0.000005102 -0.000002796 -0.000004087 -0.000006167 273.0505999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;3;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3456,-2.5323,-.9715;3.2968,2.5234,.9979;-1.4049,-1.9625,1.1908;-1.3817,1.7943,-1.4288;-1.0542,-.0249,-.0327;-3.2744,-.5626,.5054;-3.2663,.6894,-.3555;-3.5283,.7948,1.1372;-1.8461,-.9789,.6279;-1.8354,.9367,-.695;-4.3277,-1.6378,.4577;-4.3115,1.0402,-1.3811;.3709,-.0202,-.0211;1.0402,1.1139,.4349;1.0616,-1.1464,-.4629;2.4503,-1.1178,-.4282;2.4287,1.1001,.4337;3.1598,-.0056,.0114;-4.5579,.9915,1.4124;-2.7768,1.2337,1.7828;-4.3183,-2.219,1.3828;-5.3173,-1.1935,.344;-4.1517,-2.3173,-.38;-4.1384,.4978,-2.3139;-5.3055,.7875,-1.01;-4.2886,2.1116,-1.5942;.4876,1.9764,.7812;.5267,-2.0136,-.8234;4.2409,-.0003,.0243; Gaussian 16 GINC-GANDULLAS APULGAR Optimization procymidone CONF1 water EM64L-G16RevC.01 81 C1[X(C13H11Cl2NO2)] 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 0 273.0505999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;3;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3456,-2.5323,-.9715;3.2968,2.5234,.9979;-1.4049,-1.9625,1.1908;-1.3817,1.7943,-1.4288;-1.0542,-.0249,-.0327;-3.2744,-.5626,.5054;-3.2663,.6894,-.3555;-3.5283,.7948,1.1372;-1.8461,-.9789,.6279;-1.8354,.9367,-.695;-4.3277,-1.6378,.4577;-4.3115,1.0402,-1.3811;.3709,-.0202,-.0211;1.0402,1.1139,.4349;1.0616,-1.1464,-.4629;2.4503,-1.1178,-.4282;2.4287,1.1001,.4337;3.1598,-.0056,.0114;-4.5579,.9915,1.4124;-2.7768,1.2337,1.7828;-4.3183,-2.219,1.3828;-5.3173,-1.1935,.344;-4.1517,-2.3173,-.38;-4.1384,.4978,-2.3139;-5.3055,.7875,-1.01;-4.2886,2.1116,-1.5942;.4876,1.9764,.7812;.5267,-2.0136,-.8234;4.2409,-.0003,.0243; Optimization procymidone CONF1 water 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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/apulgar/almacen/pesticidas/E2-E3/procymidone/gaussian/water/CONF1/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 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 11 11 11 12 12 12 13 13 14 14 15 15 16 17 18 16 17 9 10 9 10 13 7 8 9 11 8 10 12 19 20 21 22 23 24 25 26 14 15 17 27 16 28 18 18 29 1.76 1.76 1.2161 1.2165 1.4049 1.4048 1.4252 1.5195 1.5186 1.4928 1.5058 1.5192 1.4913 1.5057 1.0838 1.0837 1.0925 1.0908 1.0929 1.0929 1.0907 1.0925 1.3936 1.393 1.3885 1.0814 1.3894 1.0808 1.3906 1.3912 1.0812 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 A52 A53 A54 9 9 10 7 7 8 8 9 6 6 8 8 10 6 6 7 7 19 3 3 5 4 4 5 6 6 6 21 21 22 7 7 7 24 24 25 5 5 14 13 13 17 13 13 16 1 1 15 2 2 14 16 16 17 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 13 13 9 11 9 11 11 10 12 10 12 12 19 20 19 20 20 5 6 6 5 7 7 21 22 23 22 23 23 24 25 26 25 26 26 14 15 15 17 27 27 16 28 28 15 18 18 14 18 18 17 29 29 111.9059 124.1971 123.8927 105.7365 125.0394 112.0276 122.3072 118.2095 105.7075 125.0426 112.1863 122.2359 118.186 115.2592 119.6069 115.2086 119.6009 115.7211 124.2212 127.6401 108.1387 124.0209 127.7438 108.2252 110.3053 110.3077 110.8244 108.226 108.4792 108.6268 110.8436 110.2948 110.292 108.649 108.4724 108.2176 119.0522 119.3786 121.5691 118.156 120.5616 121.2822 118.1023 120.5995 121.298 118.9614 118.7396 122.297 119.0035 118.7411 122.2533 117.6139 121.1927 121.1934 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 10 10 13 13 9 9 13 13 9 9 10 10 9 9 11 11 9 9 11 11 7 7 8 8 11 11 7 7 7 8 8 8 9 9 9 10 10 12 12 6 6 8 8 12 12 6 6 6 8 8 8 10 10 10 5 5 15 15 5 5 14 14 13 13 27 27 13 13 28 28 1 1 15 15 2 2 14 14 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 9 10 10 10 10 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 3 6 3 6 4 7 4 7 14 15 14 15 10 12 10 12 19 20 19 20 3 5 3 5 3 5 21 22 23 21 22 23 21 22 23 19 20 19 20 4 5 4 5 4 5 24 25 26 24 25 26 24 25 26 17 27 17 27 16 28 16 28 2 18 2 18 1 18 1 18 17 29 17 29 16 29 16 29 174.5831 -5.3777 -6.1448 173.8944 -173.4133 5.5118 7.312 -173.763 -123.2546 56.6622 55.9318 -124.1514 0.1949 142.9946 -142.6882 0.1114 -158.2592 -13.1696 -9.0372 136.0524 -176.9585 3.0006 119.547 -60.4939 -31.0604 148.8987 -159.3963 -39.8898 80.4502 -85.5964 33.9101 154.2501 61.8358 -178.6577 -58.3177 158.308 13.3126 8.9657 -136.0297 175.5465 -3.3268 -120.9901 60.1366 29.7129 -149.1604 -80.3087 40.063 159.5425 -154.0234 -33.6516 85.8278 58.3664 178.7381 -61.7825 -179.7726 0.3781 0.3125 -179.5368 -179.3988 0.7498 0.5158 -179.3355 179.7153 -0.8174 -0.4366 179.0307 179.6163 -0.8974 -0.5335 178.9529 179.9104 -0.0743 0.423 -179.5617 179.9288 -0.0865 0.4601 -179.5552 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|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. 0.00136 0.00156 0.00457 0.00613 0.00944 0.00977 0.01589 0.01643 0.01680 0.01694 0.01815 0.02159 0.02321 0.02422 0.02455 0.02546 0.02995 0.03082 0.03223 0.03367 0.03758 0.03849 0.04357 0.04431 0.04436 0.04450 0.05729 0.06348 0.07578 0.11383 0.12050 0.12171 0.12267 0.12383 0.13533 0.13791 0.14843 0.15285 0.15336 0.15500 0.15527 0.16066 0.16193 0.17458 0.18230 0.18290 0.18725 0.20145 0.20591 0.22068 0.22754 0.23115 0.24778 0.25197 0.25264 0.25563 0.30213 0.31022 0.31631 0.32397 0.32902 0.33340 0.33395 0.33412 0.33748 0.33897 0.34563 0.34655 0.35497 0.35716 0.36445 0.36585 0.36668 0.38035 0.42507 0.43948 0.46643 0.46951 0.51038 0.77563 0.80078 Angle between quadratic step and forces= 77.11 degrees. 1 2 0.00065213 0.00000058 0.00000056 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.32584 3.32597 2.29800 2.29885 2.65486 2.65475 2.69319 2.87140 2.86975 2.82098 2.84563 2.87081 2.81808 2.84540 2.04800 2.04781 2.06460 2.06123 2.06528 2.06522 2.06119 2.06461 2.63356 2.63240 2.62397 2.04348 2.62558 2.04244 2.62776 2.62897 2.04325 1.95313 2.16765 2.16234 1.84545 2.18235 1.95525 2.13466 2.06315 1.84494 2.18241 1.95802 2.13342 2.06273 2.01165 2.08753 2.01077 2.08743 2.01971 2.16807 2.22774 1.88738 2.16457 2.22955 1.88889 1.92519 1.92523 1.93425 1.88890 1.89332 1.89590 1.93459 1.92501 1.92496 1.89628 1.89320 1.88875 2.07785 2.08355 2.12178 2.06221 2.10420 2.11677 2.06127 2.10486 2.11705 2.07627 2.07240 2.13449 2.07700 2.07242 2.13372 2.05275 2.11521 2.11522 3.04705 -0.09386 -0.10725 3.03503 -3.02663 0.09620 0.12762 -3.03274 -2.15120 0.98894 0.97619 -2.16685 0.00340 2.49573 -2.49038 0.00194 -2.76214 -0.22985 -0.15773 2.37456 -3.08851 0.05237 2.08649 -1.05582 -0.54211 2.59877 -2.78199 -0.69621 1.40412 -1.49394 0.59184 2.69217 1.07924 -3.11816 -1.01784 2.76300 0.23235 0.15648 -2.37417 3.06386 -0.05806 -2.11168 1.04958 0.51859 -2.60334 -1.40165 0.69923 2.78454 -2.68822 -0.58733 1.49798 1.01869 3.11957 -1.07831 -3.13762 0.00660 0.00545 -3.13351 -3.13110 0.01309 0.00900 -3.13000 3.13662 -0.01427 -0.00762 3.12468 3.13490 -0.01566 -0.00931 3.12332 3.14003 -0.00130 0.00738 -3.13394 3.14035 -0.00151 0.00803 -3.13383 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00000 -0.00001 -0.00005 -0.00008 0.00000 -0.00002 -0.00000 -0.00006 0.00005 -0.00006 0.00004 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00004 -0.00001 -0.00003 0.00005 -0.00011 0.00001 -0.00008 0.00009 -0.00006 -0.00007 0.00003 0.00004 0.00002 -0.00004 -0.00008 0.00001 0.00000 0.00006 -0.00002 0.00004 -0.00002 -0.00000 -0.00000 0.00001 0.00007 0.00001 -0.00003 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00005 0.00002 0.00002 -0.00008 0.00013 -0.00010 0.00011 -0.00024 -0.00008 -0.00022 -0.00006 0.00014 0.00014 0.00011 0.00011 0.00008 -0.00006 -0.00000 -0.00015 0.00008 0.00001 0.00015 0.00008 0.00009 -0.00013 0.00010 -0.00013 0.00008 -0.00014 0.00136 0.00140 0.00133 0.00124 0.00128 0.00121 0.00129 0.00133 0.00126 0.00013 -0.00001 -0.00004 -0.00018 0.00017 -0.00001 0.00017 -0.00001 0.00033 0.00016 0.00219 0.00220 0.00216 0.00218 0.00219 0.00215 0.00200 0.00200 0.00197 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00001 -0.00005 -0.00002 0.00001 -0.00003 0.00001 -0.00006 0.00000 -0.00001 0.00005 0.00006 0.00005 0.00000 -0.00001 0.00002 0.00004 -0.00001 0.00000 0.00004 0.00004 0.00000 -0.00001 -0.00005 -0.00008 0.00000 -0.00002 -0.00000 -0.00006 0.00005 -0.00006 0.00004 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00004 -0.00001 -0.00003 0.00005 -0.00011 0.00001 -0.00008 0.00009 -0.00006 -0.00007 0.00003 0.00004 0.00002 -0.00004 -0.00008 0.00001 0.00000 0.00006 -0.00002 0.00004 -0.00002 -0.00000 -0.00000 0.00001 0.00007 0.00001 -0.00003 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00005 0.00002 0.00002 -0.00008 0.00013 -0.00010 0.00011 -0.00024 -0.00008 -0.00022 -0.00006 0.00014 0.00014 0.00011 0.00011 0.00008 -0.00006 -0.00000 -0.00015 0.00008 0.00001 0.00015 0.00008 0.00009 -0.00013 0.00010 -0.00013 0.00008 -0.00014 0.00136 0.00140 0.00133 0.00124 0.00128 0.00121 0.00129 0.00133 0.00126 0.00013 -0.00001 -0.00004 -0.00018 0.00017 -0.00001 0.00017 -0.00001 0.00033 0.00016 0.00219 0.00220 0.00216 0.00218 0.00219 0.00215 0.00200 0.00200 0.00197 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00001 -0.00005 -0.00002 0.00001 -0.00003 0.00001 -0.00006 0.00000 -0.00001 0.00005 0.00006 0.00005 0.00000 -0.00001 0.00002 0.00004 -0.00001 0.00000 3.32588 3.32601 2.29801 2.29884 2.65481 2.65467 2.69319 2.87138 2.86974 2.82092 2.84569 2.87075 2.81812 2.84540 2.04799 2.04779 2.06459 2.06122 2.06527 2.06522 2.06118 2.06460 2.63355 2.63239 2.62395 2.04348 2.62556 2.04244 2.62775 2.62896 2.04324 1.95316 2.16764 2.16231 1.84550 2.18224 1.95526 2.13458 2.06324 1.84489 2.18234 1.95805 2.13345 2.06276 2.01162 2.08746 2.01078 2.08743 2.01978 2.16805 2.22778 1.88736 2.16457 2.22955 1.88889 1.92526 1.92524 1.93422 1.88889 1.89332 1.89585 1.93457 1.92499 1.92496 1.89630 1.89323 1.88873 2.07785 2.08354 2.12179 2.06219 2.10418 2.11681 2.06125 2.10485 2.11708 2.07625 2.07238 2.13452 2.07698 2.07241 2.13376 2.05270 2.11524 2.11525 3.04697 -0.09372 -0.10735 3.03514 -3.02688 0.09612 0.12740 -3.03279 -2.15106 0.98908 0.97631 -2.16674 0.00349 2.49567 -2.49038 0.00180 -2.76207 -0.22984 -0.15758 2.37464 -3.08842 0.05224 2.08659 -1.05595 -0.54202 2.59863 -2.78063 -0.69481 1.40545 -1.49269 0.59312 2.69339 1.08053 -3.11684 -1.01657 2.76313 0.23233 0.15644 -2.37435 3.06403 -0.05807 -2.11151 1.04958 0.51892 -2.60318 -1.39946 0.70143 2.78670 -2.68604 -0.58514 1.50013 1.02068 3.12157 -1.07634 -3.13762 0.00660 0.00546 -3.13351 -3.13111 0.01304 0.00900 -3.13005 3.13660 -0.01426 -0.00765 3.12468 3.13484 -0.01566 -0.00932 3.12336 3.14009 -0.00125 0.00739 -3.13395 3.14037 -0.00147 0.00802 -3.13382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.003313 0.000652 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.173835e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 496 A 478 A 478 770 496 73 73 1509.8515779927 29 29 29 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 -0.0320468057 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.425929 0.000000 5.250446 6.501216 0.000000 6.424586 5.320557 4.579967 0.000000 5.150393 5.146571 2.318212 2.316410 0.000000 7.062956 7.276433 2.434022 3.588697 2.346910 0.000000 7.380807 6.947608 3.590050 2.434069 2.346878 1.519481 0.000000 7.922484 7.041901 3.480521 3.491613 2.856834 1.518605 1.519165 0.000000 5.650197 6.233147 1.216052 3.483787 1.404893 1.492800 2.401593 2.497014 0.000000 6.241261 5.632300 3.485211 1.216499 1.404832 2.399914 1.491262 2.498539 2.328078 0.000000 7.856310 8.702812 3.030714 4.900741 3.682026 1.505845 2.683985 2.649171 2.573168 3.764052 0.000000 8.459402 8.108298 4.907027 3.025665 3.682693 2.683915 1.505722 2.648646 3.767140 2.571429 3.248612 0.000000 4.007800 4.008630 2.897335 2.888847 1.425174 3.722870 3.720852 4.148417 2.501100 2.497520 4.992220 4.989845 0.000000 4.537316 2.719494 4.001733 3.130825 2.429459 4.629443 4.399008 4.633141 3.570426 3.094743 6.032106 5.651894 1.393620 0.000000 2.719558 4.538399 3.079646 3.943366 2.432993 4.481012 4.702415 5.234046 3.110094 3.575743 5.489372 5.873196 1.393007 2.432141 0.000000 1.759960 4.001090 4.265796 4.915813 3.692203 5.826839 5.995907 6.469270 4.426469 4.760193 6.855343 7.161452 2.386265 2.777359 1.389397 0.000000 4.001155 1.760029 4.964763 4.297639 3.689702 5.940981 5.764087 6.006116 4.757507 4.413990 7.290048 6.980458 2.386731 1.388544 2.778374 2.379576 0.000000 2.717457 2.718065 5.104574 5.092997 4.214292 6.477145 6.473997 6.829211 5.136771 5.132164 7.676270 7.671541 2.789126 2.434183 2.434882 1.390551 1.391189 0.000000 8.975784 8.013331 4.326245 4.336506 3.923907 2.210260 2.210167 1.083754 3.442633 3.443216 2.806716 2.804744 5.231757 5.684093 6.298074 7.546600 7.055608 7.906914 0.000000 7.697571 6.258355 3.528236 3.546179 2.801383 2.259758 2.260201 1.083652 2.663813 2.667207 3.522341 3.521809 3.838563 4.049767 5.043949 6.143341 5.379118 6.317977 1.835264 0.000000 8.023492 8.979256 2.930970 5.712744 4.179938 2.145470 3.547840 3.125229 2.866934 4.521087 1.092537 4.273371 5.366019 6.381222 5.787966 7.092687 7.578837 7.918437 3.219523 3.802287 0.000000 8.863891 9.404519 4.076185 5.249662 4.436364 2.144160 2.870746 2.789828 3.489405 4.211968 1.090755 2.996182 5.819404 6.763900 6.429908 7.806236 8.078924 8.566376 2.548061 3.796869 1.768848 0.000000 7.523612 8.989393 3.183969 5.067322 3.869033 2.152237 3.134415 3.517839 2.850009 4.006549 1.092897 3.507231 5.085126 6.276323 5.343764 6.710171 7.459297 7.678147 3.784922 4.379235 1.773410 1.773607 0.000000 8.184990 8.387648 5.080165 3.172336 3.871584 3.133616 2.152345 3.517187 4.011250 2.849075 3.504140 1.092866 5.085167 5.895231 5.759332 7.041081 7.144139 7.676200 3.782214 4.379391 4.591244 3.363759 3.415443 0.000000 9.266299 9.002428 5.255520 4.072538 4.437162 2.871321 2.143872 2.787270 4.215525 3.487537 2.998767 1.090733 5.818223 6.516319 6.676787 8.007555 7.873985 8.563497 2.543302 3.793855 3.967246 2.399532 3.371659 1.773809 0.000000 8.957358 8.026612 5.715734 2.928889 4.178985 3.547966 2.145201 3.126096 4.522715 2.864784 4.274307 1.092545 5.360034 5.788710 6.365449 7.563131 7.089260 7.908162 3.219718 3.802708 5.255186 3.967128 4.594304 1.773315 1.768742 0.000000 5.618615 2.870130 4.389125 2.900238 2.654262 4.547041 4.127984 4.201191 3.768796 2.942187 6.029414 5.346276 2.155006 1.081364 3.410182 3.858672 2.157949 3.414961 5.179278 3.494402 6.407792 6.628449 6.427022 5.758952 6.179114 5.335971 0.000000 2.870059 5.619135 2.791163 4.302106 2.660683 4.280120 4.681035 5.307871 2.967668 3.781568 5.034605 5.748445 2.154394 3.410010 1.080815 2.158425 3.859124 3.414976 6.315231 5.315126 5.327640 6.015607 4.709102 5.503805 6.472675 6.387330 4.300776 0.000000 2.864302 2.865018 6.089865 6.078290 5.295531 7.551714 7.548440 7.888674 6.194693 6.190113 8.734427 8.729346 3.870366 3.413883 3.414535 2.158729 2.159313 1.081240 8.962670 7.339182 8.945885 9.637738 8.715923 8.713702 9.634570 8.934909 4.309077 4.309024 0.000000 C13H11Cl2NO2 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 0 273.0505999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;3;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4678,2.6326,.623;3.416,-2.648,-.6234;-1.2743,1.7753,-1.4613;-1.2715,-1.5801,1.656;-.9336,.0264,.0218;-3.1501,.4877,-.5965;-3.1488,-.6323,.4304;-3.4043,-.9441,-1.0343;-1.7203,.8804,-.7691;-1.72,-.8323,.8077;-4.201,1.5608,-.7041;-4.1993,-.8351,1.4898;.4915,.0177,.0177;1.1602,-1.17,-.2729;1.1829,1.1933,.3016;2.5716,1.1578,.2778;2.5487,-1.1585,-.267;3.2805,-.006,.0007;-4.4331,-1.1755,-1.2844;-2.651,-1.4699,-1.609;-4.1862,2.0074,-1.701;-5.1922,1.1383,-.5342;-4.0272,2.35,.0317;-4.0291,-.1684,2.3389;-5.1911,-.6349,1.0824;-4.1799,-1.8664,1.8501;.6071,-2.0714,-.4982;.6484,2.1031,.5353;4.3617,-.0149,-.0062; 0.5385818 0.2066775 0.1686950 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= 478 RedAO= T EigKep= 1.25D-06 NBF= 478 NBsUse= 477 1.00D-06 EigRej= 6.16D-07 NBFU= 477 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= 491 491 491 491 491 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1627.90198593366 -1627.90198593 1 1.622744145861e+03 -6.854244958265e+03 2.093768022629e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324119448 LenY= 11323872936 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 8937 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6614404671. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 114481 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.28D-14 1.11D-09 XBig12= 2.15D+02 6.65D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.28D-14 1.11D-09 XBig12= 3.82D+01 1.42D+00. 87 vectors produced by pass 2 Test12= 3.28D-14 1.11D-09 XBig12= 3.83D-01 7.68D-02. 87 vectors produced by pass 3 Test12= 3.28D-14 1.11D-09 XBig12= 1.45D-03 3.91D-03. 87 vectors produced by pass 4 Test12= 3.28D-14 1.11D-09 XBig12= 5.58D-06 3.73D-04. 79 vectors produced by pass 5 Test12= 3.28D-14 1.11D-09 XBig12= 1.29D-08 1.07D-05. 44 vectors produced by pass 6 Test12= 3.28D-14 1.11D-09 XBig12= 2.28D-11 4.25D-07. 3 vectors produced by pass 7 Test12= 3.28D-14 1.11D-09 XBig12= 3.05D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 561 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.728 3.911 292.508 4.223 -5.925 201.353 298.398 4.638 317.920 4.951 -5.284 215.840 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14835.300S 2023-01-12T22:03:07.000 -101.56709 -101.56702 -19.13420 -19.13404 -14.38618 -10.31040 -10.31019 -10.25810 -10.25804 -10.24793 -10.21230 -10.21201 -10.20570 -10.20311 -10.20289 -10.19609 -10.16766 -10.16759 -9.48165 -9.48159 -7.24626 -7.24619 -7.23652 -7.23646 -7.23611 -7.23604 -1.09294 -1.07313 -0.98694 -0.92456 -0.90117 -0.88591 -0.83820 -0.77473 -0.75490 -0.75210 -0.71663 -0.69162 -0.67345 -0.62371 -0.61594 -0.58835 -0.56363 -0.53860 -0.51925 -0.51471 -0.49223 -0.47929 -0.47275 -0.46439 -0.45309 -0.44269 -0.44136 -0.42909 -0.42289 -0.42156 -0.40960 -0.39793 -0.39725 -0.39555 -0.39017 -0.38333 -0.37617 -0.34529 -0.33611 -0.32768 -0.32488 -0.31626 -0.30951 -0.29071 -0.28391 -0.26759 -0.26383 -0.05176 -0.04751 -0.03949 -0.01271 0.00053 0.00939 0.01384 0.01764 0.02497 0.03151 0.03302 0.04041 0.04359 0.04498 0.05385 0.05753 0.06119 0.06165 0.06646 0.07527 0.07748 0.08318 0.09007 0.09304 0.09633 0.09828 0.09919 0.10206 0.10682 0.11062 0.11564 0.11818 0.12230 0.12629 0.12898 0.13254 0.13445 0.13787 0.14282 0.14805 0.15002 0.15840 0.16070 0.16389 0.16775 0.16866 0.17387 0.17791 0.17875 0.18314 0.19024 0.19125 0.19739 0.19904 0.20058 0.20470 0.20831 0.21070 0.21714 0.22110 0.22523 0.22706 0.23386 0.23483 0.24537 0.24801 0.24913 0.25415 0.25692 0.26199 0.26451 0.26560 0.27047 0.27210 0.27502 0.27791 0.28386 0.28460 0.29300 0.29544 0.29747 0.30317 0.31111 0.31248 0.31884 0.32223 0.32412 0.33114 0.33584 0.33804 0.34187 0.34651 0.34749 0.35724 0.36675 0.37243 0.37504 0.38283 0.39598 0.40180 0.40925 0.41926 0.43094 0.43782 0.44272 0.45262 0.46025 0.46340 0.46606 0.47286 0.47786 0.48533 0.49823 0.49870 0.50635 0.51698 0.53125 0.54414 0.55215 0.56050 0.57663 0.58427 0.58847 0.59582 0.60234 0.60948 0.61398 0.62774 0.63197 0.63944 0.64482 0.65118 0.65698 0.65954 0.66429 0.66602 0.67362 0.67534 0.68354 0.68589 0.68703 0.69269 0.70099 0.70566 0.71092 0.71412 0.72596 0.73108 0.73761 0.75191 0.76332 0.77426 0.78498 0.79783 0.80890 0.83476 0.84023 0.84663 0.85060 0.85559 0.85754 0.86105 0.86267 0.86797 0.87619 0.87996 0.89155 0.89393 0.91832 0.93062 0.93969 0.94797 0.95278 0.96076 0.96649 0.97202 0.97442 0.98926 1.01422 1.02317 1.02657 1.04526 1.06412 1.07309 1.08501 1.09507 1.10570 1.12309 1.13955 1.16045 1.17540 1.18384 1.19156 1.20207 1.20722 1.21413 1.22990 1.24252 1.24514 1.24752 1.27534 1.29306 1.29832 1.31014 1.31752 1.32769 1.35830 1.39218 1.39823 1.41476 1.42428 1.47170 1.47735 1.48572 1.49132 1.50176 1.51963 1.52551 1.52768 1.54709 1.55737 1.56530 1.57428 1.57840 1.59179 1.60088 1.60279 1.61257 1.62546 1.63198 1.64044 1.65403 1.67126 1.68623 1.69578 1.69844 1.70695 1.72308 1.73509 1.74677 1.75530 1.76047 1.78250 1.78691 1.82223 1.83069 1.83412 1.84526 1.87543 1.88457 1.90188 1.91464 1.92061 1.95595 1.95885 1.96258 1.98239 1.98971 2.00982 2.01903 2.02814 2.03750 2.05461 2.06089 2.06513 2.08195 2.08851 2.10093 2.12307 2.16048 2.16922 2.18047 2.19316 2.22771 2.24281 2.24597 2.26063 2.27874 2.29016 2.30073 2.34378 2.35343 2.35743 2.41453 2.44560 2.45189 2.45709 2.48484 2.50331 2.52102 2.52755 2.54061 2.54731 2.55833 2.56117 2.56584 2.56616 2.59865 2.61228 2.62748 2.64125 2.64785 2.66330 2.66894 2.67811 2.68298 2.71219 2.73113 2.73738 2.74405 2.75346 2.75585 2.76870 2.78064 2.80928 2.82854 2.83607 2.84213 2.85603 2.86600 2.88445 2.89951 2.90829 2.91748 2.93237 2.93852 2.95127 2.96882 2.97146 3.02026 3.05649 3.07521 3.07656 3.15294 3.16152 3.17714 3.21841 3.22433 3.25169 3.33527 3.34265 3.35027 3.37005 3.42628 3.44264 3.50536 3.51254 3.53899 3.54212 3.60528 3.61100 3.69741 3.71872 3.76217 3.79278 3.80159 3.82050 3.82220 3.84348 3.88061 3.92986 3.98459 4.02370 4.10703 4.12814 4.18831 4.28264 4.45355 4.52809 4.82604 4.98301 5.01205 5.07295 5.10532 5.24465 5.27173 5.73005 5.80550 9.75915 9.78888 23.52459 23.82195 23.82655 23.85025 23.86353 23.88523 23.94044 23.97615 23.98220 24.03875 24.05013 24.05808 24.14389 25.81896 25.82672 26.08752 26.18145 26.60326 26.60343 35.55976 50.00222 50.05431 215.74810 215.78353 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.366970 0.378271 -0.391917 -0.393526 0.475179 0.498670 0.395256 -0.730286 -0.115661 -0.084913 -0.427141 -0.424483 -1.833320 -0.445237 -0.291228 0.932783 0.944405 -0.919615 0.208269 0.200652 0.176768 0.169858 0.175546 0.180192 0.170128 0.176647 0.197485 0.197186 0.213059 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O N C C C C C C C C C C C C C 0.366970 0.378271 -0.391917 -0.393526 0.475179 0.498670 0.395256 -0.321364 -0.115661 -0.084913 0.095032 0.102485 -1.833320 -0.247752 -0.094043 0.932783 0.944405 -0.706556 0.00000 -2.34301940e+00 -2.73537475e-01 -3.07450372e-01 2.96727785e+02 3.91058007e+00 2.92508371e+02 4.22298019e+00 -5.92505359e+00 2.01353494e+02 -9.9531 0.0016 0.0021 0.0036 4.7517 9.9050 27.9347 43.4486 63.1178 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3812 43.3765 63.0555 116.7738 120.1899 163.9883 166.0772 167.2550 177.5126 205.6140 218.2814 245.6704 255.0666 265.5493 280.1908 319.6525 371.4589 374.6634 402.3965 433.3668 479.5328 508.0265 509.8661 539.9047 580.0679 620.5428 622.9584 686.5032 692.7163 739.4499 780.6833 793.7358 820.6826 825.6413 880.9405 897.0583 901.0936 909.0903 927.3259 966.5898 998.7791 1009.9673 1017.2938 1062.2719 1090.8044 1106.9801 1122.5016 1138.1113 1143.7267 1174.4055 1177.2972 1271.0631 1285.2453 1336.7168 1361.2011 1379.6579 1388.7709 1412.3850 1418.2737 1456.1267 1468.7310 1470.3123 1473.0060 1477.2590 1483.2600 1492.9125 1604.3812 1623.5327 1678.1030 1768.9438 3037.1572 3039.8996 3101.8136 3102.1710 3117.4201 3123.8680 3127.2062 3219.8093 3220.3790 3222.6759 3226.0364 7.8827 5.4310 7.8262 4.4864 10.5490 8.2815 11.2958 1.1932 1.0744 4.7529 4.0463 3.8055 2.2257 6.7986 4.5164 5.6836 4.9420 3.4850 12.1190 9.1958 3.5026 5.3793 4.4548 5.1539 5.2677 4.5623 10.0273 2.4018 6.5192 3.9459 7.5899 9.4329 4.0966 2.9496 1.6150 1.4895 1.4572 4.4054 1.9612 1.5350 2.3725 1.6494 3.5607 1.3299 1.6698 2.0621 2.4072 2.0225 1.7140 3.1101 3.0682 3.9943 1.8863 2.4519 3.0765 3.5209 3.8775 1.4272 1.3670 2.7547 1.0505 3.0584 1.1100 1.0638 1.0681 1.3152 6.9121 6.2251 12.5642 12.4938 1.0355 1.0360 1.1032 1.1033 1.1027 1.0959 1.0589 1.0939 1.0941 1.1203 1.0940 0.0035 0.0060 0.0183 0.0360 0.0898 0.1312 0.1836 0.0197 0.0199 0.1184 0.1136 0.1353 0.0853 0.2825 0.2089 0.3422 0.4018 0.2882 1.1562 1.0175 0.4745 0.8180 0.6823 0.8852 1.0443 1.0351 2.2927 0.6669 1.8431 1.2712 2.7254 3.5015 1.6256 1.1847 0.7385 0.7062 0.6971 2.1451 0.9937 0.8450 1.3944 0.9913 2.1711 0.8842 1.1706 1.4888 1.7870 1.5435 1.3210 2.5273 2.5056 3.8022 1.8358 2.5813 3.3585 3.9486 4.4062 1.6774 1.6201 3.4414 1.3351 3.8955 1.4190 1.3679 1.3846 1.7271 10.4828 9.6676 20.8459 23.0341 5.6275 5.6408 6.2537 6.2558 6.3139 6.3010 6.1012 6.6815 6.6854 6.8551 6.7084 0.2492 3.3013 1.6213 2.0032 12.4526 0.6904 0.2316 0.0970 0.0856 0.2441 6.6307 0.5557 1.4473 5.0250 2.8346 14.7417 9.2917 2.9527 15.6956 18.0001 9.4633 1.3941 30.9683 0.2160 1.3918 1.8252 27.9084 35.4733 46.4564 74.6104 22.3092 177.6251 60.9190 10.1673 63.1427 5.6405 2.4362 2.2282 82.8255 0.0733 4.0792 2.6193 6.1434 7.6210 5.4167 230.7359 159.4883 27.3387 22.0483 141.2326 114.4811 36.3073 6.9951 0.8873 85.7570 224.5433 243.7465 2.6736 9.2651 72.5417 5.2507 155.3936 23.8296 1.7164 59.1658 3.5043 160.8718 142.0745 1996.4766 132.5360 33.4495 36.8779 12.8104 44.6177 18.6999 10.7704 16.9948 5.4315 5.8092 1.9003 5.3580 -0.00 -0.04 0.19 0.00 0.05 -0.18 0.01 -0.18 -0.22 0.01 0.19 0.18 -0.00 -0.00 -0.01 0.00 -0.07 -0.06 0.00 0.05 0.08 -0.01 -0.12 0.12 0.00 -0.10 -0.11 0.00 0.09 0.10 0.00 -0.08 -0.18 0.00 0.19 0.11 -0.00 -0.00 -0.00 -0.00 0.02 -0.07 -0.00 -0.02 0.07 -0.00 -0.02 0.08 -0.00 0.02 -0.08 -0.00 0.00 0.00 -0.01 -0.15 0.15 -0.01 -0.19 0.18 -0.00 -0.20 -0.24 0.00 -0.06 -0.12 0.01 0.01 -0.28 0.00 0.31 0.02 0.00 0.14 0.08 0.00 0.24 0.24 -0.01 0.03 -0.13 -0.01 -0.03 0.12 -0.00 0.00 0.00 -0.10 0.01 0.07 0.11 0.00 0.08 -0.01 -0.07 -0.12 0.04 -0.08 -0.13 0.00 -0.09 -0.15 -0.02 0.05 0.04 -0.01 0.05 0.03 -0.18 0.07 0.06 -0.01 -0.04 -0.08 0.01 -0.05 -0.09 0.05 0.14 0.15 0.09 0.13 0.14 0.00 -0.06 -0.13 0.05 -0.05 -0.09 -0.04 -0.04 -0.09 -0.04 -0.01 -0.00 0.05 -0.01 -0.00 0.00 0.00 0.04 -0.22 0.16 0.16 -0.28 0.02 -0.02 -0.02 0.14 0.16 0.03 0.21 0.25 0.18 0.12 0.14 0.24 0.11 0.13 0.06 0.22 0.25 0.04 0.13 0.13 0.08 -0.06 -0.11 -0.07 -0.06 -0.11 0.00 0.03 0.11 -0.11 0.06 -0.12 0.11 0.06 -0.12 0.20 -0.11 0.07 -0.19 -0.12 0.06 0.00 -0.11 0.12 0.06 0.04 -0.00 -0.07 0.04 -0.01 -0.03 0.06 -0.02 0.10 -0.07 0.06 -0.10 -0.07 0.06 0.16 0.14 -0.05 -0.14 0.14 -0.06 -0.00 -0.12 0.16 0.04 -0.09 0.13 -0.04 -0.09 0.13 -0.04 -0.01 0.02 0.04 -0.01 0.02 -0.00 0.03 -0.04 -0.03 0.14 -0.07 -0.04 0.01 0.01 0.26 0.14 -0.05 0.12 0.22 -0.11 0.19 0.12 -0.04 -0.13 0.13 -0.05 -0.10 0.23 -0.11 -0.25 0.14 -0.05 0.07 -0.11 0.14 -0.07 -0.11 0.14 -0.00 0.09 -0.15 -0.03 -0.01 0.01 0.04 -0.01 0.01 -0.03 0.20 0.25 0.01 -0.09 -0.08 0.00 -0.03 -0.03 0.00 -0.03 -0.04 -0.01 0.04 0.04 0.01 -0.08 0.07 -0.02 0.05 0.05 0.01 -0.02 -0.02 -0.05 -0.10 -0.22 0.02 0.21 0.10 0.00 -0.03 -0.04 0.01 -0.03 -0.04 -0.01 -0.03 -0.03 -0.01 -0.02 -0.02 0.01 -0.02 -0.02 0.00 -0.01 -0.02 0.02 -0.07 0.05 0.02 -0.12 0.12 -0.08 -0.28 -0.30 -0.03 -0.13 -0.15 -0.10 0.04 -0.36 0.03 0.38 -0.04 0.01 0.10 0.08 0.06 0.28 0.30 0.02 -0.03 -0.05 -0.01 -0.04 -0.02 0.00 -0.00 -0.00 -0.14 -0.04 0.03 0.17 -0.04 0.02 -0.02 0.18 0.18 -0.03 0.41 0.34 0.00 -0.11 -0.15 -0.00 0.04 0.01 0.00 -0.01 -0.03 0.05 0.06 -0.06 -0.00 0.05 0.02 -0.01 0.10 0.06 -0.01 0.04 0.08 -0.07 -0.13 -0.12 0.00 -0.12 -0.14 0.04 -0.11 -0.12 -0.03 -0.11 -0.13 -0.04 -0.07 -0.08 0.05 -0.07 -0.07 0.01 -0.05 -0.06 0.06 0.03 -0.08 0.08 0.11 -0.07 0.02 0.14 0.13 -0.01 0.01 0.00 -0.04 -0.04 0.17 -0.14 -0.22 -0.03 -0.04 -0.10 -0.16 -0.08 -0.17 -0.23 0.07 -0.13 -0.11 -0.06 -0.13 -0.13 0.01 -0.02 -0.01 0.09 -0.03 -0.16 0.10 0.08 -0.14 -0.11 0.08 -0.01 -0.01 0.09 -0.01 -0.02 -0.02 -0.12 -0.06 -0.01 -0.04 -0.03 -0.01 -0.04 -0.09 -0.00 -0.03 -0.06 0.02 -0.06 -0.02 0.02 -0.07 -0.09 -0.02 0.04 0.03 0.01 0.02 -0.01 -0.01 0.02 0.01 -0.03 0.09 -0.00 -0.02 0.08 0.00 -0.07 0.25 0.01 -0.07 0.25 -0.00 -0.11 0.44 -0.10 0.01 0.02 -0.12 -0.01 -0.06 -0.21 -0.05 0.03 -0.06 -0.04 0.17 -0.03 -0.00 0.00 0.01 0.11 -0.05 -0.01 -0.12 0.04 0.14 0.04 0.12 0.01 0.00 -0.06 -0.00 0.02 -0.08 -0.00 -0.13 0.53 0.29 -0.17 0.04 0.25 0.15 0.09 -0.12 -0.05 -0.02 -0.18 -0.06 0.01 -0.08 0.01 0.06 -0.11 -0.01 0.01 -0.13 -0.00 0.00 -0.12 -0.01 0.00 -0.10 -0.02 0.02 -0.12 -0.02 0.02 -0.12 -0.01 0.04 -0.19 0.04 -0.04 -0.04 0.02 0.00 -0.02 0.01 -0.00 -0.01 0.04 -0.05 0.01 0.04 -0.12 -0.00 0.05 -0.10 -0.02 0.06 -0.21 -0.12 -0.00 -0.01 -0.12 -0.01 0.01 -0.02 0.12 0.10 -0.13 -0.06 -0.13 -0.22 -0.11 0.17 -0.33 0.18 -0.12 -0.18 -0.12 -0.15 -0.11 0.10 0.11 -0.00 -0.02 0.09 0.01 0.04 0.01 -0.02 0.07 -0.26 -0.02 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.03 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.02 0.08 -0.01 0.06 -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 0.03 -0.03 -0.04 0.04 0.00 -0.02 0.07 0.17 0.17 -0.01 -0.06 -0.07 -0.07 -0.14 0.24 -0.28 0.44 -0.27 -0.04 -0.41 -0.17 0.30 0.21 0.38 0.00 -0.00 -0.00 -0.00 -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 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.01 0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.03 -0.01 -0.00 -0.05 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.03 0.00 -0.01 0.03 -0.02 -0.33 -0.33 -0.18 0.05 0.12 0.49 0.29 0.28 -0.35 -0.17 0.09 -0.09 -0.03 -0.31 -0.07 0.20 -0.00 0.13 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.01 -0.00 0.09 -0.02 0.01 -0.09 -0.01 0.01 0.01 -0.02 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -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 0.01 0.01 0.00 0.01 0.00 0.00 0.02 -0.08 0.34 0.01 0.08 -0.33 0.01 0.04 -0.16 0.01 -0.03 0.16 0.02 0.00 -0.01 -0.01 0.00 -0.00 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.02 0.03 0.00 -0.00 0.03 0.01 -0.00 0.01 0.02 0.01 -0.00 0.01 0.01 0.02 -0.14 0.58 0.02 0.14 -0.56 0.02 0.01 -0.01 0.07 0.02 0.01 -0.08 0.01 0.01 -0.01 0.04 0.12 -0.05 0.07 0.09 0.00 -0.10 -0.07 0.01 -0.12 -0.12 -0.01 -0.13 -0.11 -0.13 -0.10 -0.09 0.00 -0.09 -0.05 -0.01 -0.08 -0.06 0.11 -0.01 0.11 0.05 0.10 -0.01 0.01 0.02 0.03 0.02 0.04 0.02 -0.01 0.03 0.06 0.00 0.05 0.01 0.01 0.05 -0.02 0.01 0.06 -0.06 -0.17 -0.02 -0.02 -0.21 -0.16 -0.15 -0.10 -0.03 0.09 0.10 0.14 0.39 0.42 -0.01 0.04 0.30 0.09 -0.04 0.05 0.31 0.10 -0.14 0.11 0.02 0.03 0.04 0.01 -0.01 0.02 0.09 0.01 0.08 -0.11 0.05 0.02 -0.00 -0.05 0.01 -0.00 -0.02 -0.04 0.07 0.02 -0.07 0.04 0.00 -0.06 0.00 0.01 -0.04 0.05 -0.02 -0.02 0.07 0.00 -0.04 0.07 -0.01 -0.07 0.05 0.00 -0.05 0.07 0.14 0.08 -0.04 -0.16 -0.01 -0.06 0.00 0.03 -0.13 0.02 0.06 -0.18 -0.00 0.06 -0.18 0.00 0.04 -0.01 0.01 0.04 -0.00 0.01 -0.01 0.18 0.00 -0.05 0.08 0.00 -0.05 0.08 0.29 0.05 -0.05 0.07 0.23 -0.10 0.21 0.08 -0.05 -0.34 0.02 -0.05 -0.10 -0.05 -0.25 -0.21 -0.00 -0.03 0.03 0.08 -0.26 -0.01 0.08 -0.26 0.01 -0.05 0.39 -0.02 0.03 0.01 0.01 -0.04 -0.01 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.01 0.03 0.03 0.00 -0.01 0.01 0.01 0.01 -0.00 0.07 -0.01 -0.01 -0.00 0.02 0.01 0.00 0.01 0.02 -0.10 -0.10 0.14 -0.12 0.14 -0.10 0.02 0.00 -0.01 0.02 0.00 -0.03 0.04 -0.01 -0.02 0.04 -0.01 -0.00 0.03 -0.01 -0.01 0.04 -0.02 0.02 0.09 -0.06 -0.06 0.12 0.02 0.02 -0.41 -0.20 0.09 -0.02 -0.16 0.43 0.01 -0.01 0.02 -0.02 0.03 -0.03 -0.04 0.42 -0.15 -0.42 0.10 -0.19 0.02 0.01 -0.04 0.05 0.00 -0.02 0.04 -0.03 0.05 0.03 0.17 0.04 -0.01 -0.16 -0.03 -0.13 0.00 -0.02 -0.17 -0.01 0.02 0.02 -0.04 -0.04 -0.09 0.03 0.03 -0.09 0.03 0.02 -0.17 0.05 0.03 -0.06 -0.02 -0.01 -0.07 0.00 -0.02 -0.11 0.02 -0.09 -0.06 -0.09 0.04 0.09 -0.01 0.01 0.17 0.03 0.01 0.15 -0.04 0.06 0.18 0.01 0.02 0.19 0.01 -0.01 0.22 0.02 -0.03 -0.21 0.12 0.10 -0.25 -0.00 -0.02 0.06 0.05 -0.07 -0.12 -0.04 -0.29 -0.28 -0.00 -0.03 -0.19 -0.04 0.02 -0.09 -0.28 0.02 0.13 -0.08 0.06 0.21 0.01 -0.01 0.17 -0.03 0.09 0.22 0.04 -0.07 0.03 0.01 0.00 -0.03 0.02 0.01 0.24 -0.08 0.04 -0.22 -0.03 0.08 0.00 -0.05 0.03 0.02 0.06 -0.01 -0.01 0.02 -0.05 0.02 0.07 -0.06 0.06 0.01 0.03 -0.05 -0.03 -0.00 -0.16 -0.11 0.02 0.15 -0.02 0.09 -0.00 0.00 -0.07 0.00 0.03 -0.12 -0.01 0.04 -0.13 -0.01 0.03 -0.02 -0.00 0.03 -0.02 -0.01 0.00 0.10 0.02 0.12 -0.12 0.02 0.07 -0.05 -0.30 -0.10 0.02 -0.07 -0.32 0.05 -0.32 -0.08 0.02 0.29 -0.02 0.07 0.06 -0.05 0.28 0.26 -0.02 0.08 0.01 0.04 -0.18 -0.03 0.04 -0.18 -0.01 -0.03 0.24 -0.07 0.01 0.00 0.09 -0.04 -0.00 -0.18 0.03 -0.04 -0.18 -0.04 0.03 -0.01 0.22 0.24 -0.00 -0.08 -0.07 0.00 -0.06 -0.09 0.04 -0.09 -0.09 -0.05 0.02 0.04 -0.04 0.04 0.03 0.15 0.06 0.01 0.15 0.01 0.06 0.00 0.07 0.02 -0.06 0.04 -0.09 0.08 0.03 -0.08 0.07 -0.05 -0.04 -0.04 -0.05 -0.05 0.02 -0.10 0.06 0.06 -0.12 -0.13 0.09 -0.05 -0.06 0.17 0.11 0.03 0.08 0.24 0.07 0.36 -0.00 0.03 0.35 0.04 -0.01 0.08 0.06 0.23 0.17 0.03 0.11 -0.11 0.07 -0.11 0.14 0.07 -0.08 0.02 -0.18 0.17 0.04 -0.01 -0.01 -0.06 0.02 0.00 -0.22 0.03 -0.09 -0.19 -0.07 0.03 0.02 -0.13 -0.14 0.04 0.04 0.08 0.04 0.06 0.03 0.31 0.01 -0.01 -0.02 0.01 0.00 -0.02 -0.01 0.00 0.06 0.03 0.02 0.07 0.03 0.03 0.01 -0.08 -0.04 0.06 -0.04 0.02 -0.06 -0.04 0.04 -0.06 0.03 0.03 0.05 0.04 0.03 -0.00 0.07 -0.02 0.40 -0.17 -0.23 0.52 0.16 0.14 0.07 -0.01 0.01 0.05 0.07 0.05 0.09 0.05 -0.01 0.12 0.01 0.04 0.06 0.06 0.08 0.07 0.03 0.02 0.11 -0.07 0.02 -0.12 -0.08 0.05 -0.00 0.14 -0.07 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.11 -0.08 -0.01 0.13 0.01 0.08 -0.00 -0.03 0.05 -0.01 0.05 0.15 0.01 -0.16 -0.07 -0.02 0.18 -0.17 -0.04 -0.02 0.11 0.04 -0.11 0.01 -0.04 0.01 -0.09 0.03 0.08 -0.01 -0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.01 -0.00 0.00 0.01 0.01 -0.03 0.30 -0.25 -0.03 0.30 -0.30 0.12 -0.19 -0.17 -0.05 -0.01 -0.20 -0.21 0.16 -0.21 0.20 0.22 -0.15 0.04 0.19 0.02 -0.12 0.15 0.20 0.02 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.01 0.03 0.19 0.27 0.06 0.16 -0.26 -0.06 0.05 -0.02 0.02 0.06 0.01 -0.02 -0.06 -0.02 -0.02 -0.01 0.00 -0.00 -0.01 -0.01 0.00 0.10 -0.01 -0.02 -0.02 0.00 0.00 -0.02 -0.00 0.01 0.02 0.03 0.00 0.02 0.01 0.03 -0.08 -0.02 -0.01 -0.18 -0.12 -0.02 -0.20 0.09 0.02 -0.18 0.17 0.04 -0.16 -0.16 -0.02 -0.34 0.02 0.00 0.14 -0.10 -0.12 0.19 0.05 0.04 0.02 0.04 0.01 -0.00 0.08 0.03 0.07 0.02 0.00 0.08 0.01 0.02 0.00 0.02 0.08 0.02 0.01 0.05 -0.29 -0.06 0.00 -0.34 0.01 0.01 -0.33 0.02 -0.01 0.08 0.21 0.05 -0.08 0.21 0.05 -0.01 0.01 -0.01 0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.20 -0.07 -0.19 -0.28 -0.05 0.19 -0.28 -0.05 0.21 -0.10 -0.01 -0.21 -0.09 -0.01 0.00 -0.18 -0.05 -0.00 0.02 -0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.16 -0.30 -0.03 0.16 -0.31 -0.03 -0.00 -0.46 -0.15 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.10 0.08 -0.07 -0.10 -0.07 0.08 0.10 0.00 -0.00 0.14 0.01 0.05 0.13 0.04 0.02 -0.13 0.08 0.08 0.09 0.01 -0.03 0.08 -0.04 0.01 0.06 -0.14 0.00 0.05 0.01 -0.12 0.05 0.02 0.01 -0.04 -0.02 -0.01 -0.02 0.05 0.01 -0.03 0.03 -0.00 -0.06 -0.04 -0.00 -0.10 -0.02 -0.00 -0.25 0.32 0.33 -0.38 -0.08 -0.09 0.05 -0.20 -0.02 0.12 -0.30 -0.06 -0.13 -0.07 -0.03 -0.14 -0.02 -0.06 0.11 -0.03 -0.28 0.03 -0.01 -0.18 -0.11 0.03 -0.03 -0.05 0.03 0.02 -0.10 -0.03 -0.01 -0.05 0.01 -0.00 0.05 0.01 -0.00 0.04 -0.07 0.06 -0.06 -0.05 0.06 0.00 -0.14 -0.19 -0.07 0.03 0.06 0.05 -0.01 0.02 0.07 -0.01 0.03 -0.06 -0.07 -0.01 0.05 -0.07 -0.02 -0.06 0.08 -0.01 0.03 0.02 -0.03 0.00 0.25 -0.05 -0.13 0.16 0.06 0.13 0.16 0.06 0.13 -0.09 0.05 -0.14 -0.09 0.04 -0.01 -0.15 -0.09 0.11 -0.16 0.02 0.15 0.12 0.01 0.02 0.02 -0.03 -0.09 0.13 -0.04 -0.06 0.11 -0.04 -0.00 0.04 -0.05 0.06 0.05 -0.10 -0.04 0.03 -0.00 -0.31 0.27 0.08 0.31 0.27 0.07 -0.01 -0.25 -0.28 -0.02 -0.00 0.00 0.02 -0.00 -0.00 0.03 0.07 -0.07 -0.03 0.08 -0.07 -0.00 0.00 -0.10 0.14 -0.05 0.10 -0.16 -0.09 0.06 0.02 0.07 -0.06 0.11 0.05 0.01 -0.12 -0.03 -0.08 0.17 -0.18 0.03 -0.18 -0.05 0.20 -0.00 0.06 0.02 -0.03 0.06 0.01 0.03 0.05 0.01 0.03 -0.02 -0.01 -0.03 -0.02 -0.00 0.00 -0.04 -0.01 0.04 0.30 -0.33 0.06 -0.05 0.09 0.18 -0.24 0.00 0.19 -0.23 0.01 0.09 -0.13 -0.01 -0.10 -0.01 0.16 -0.21 -0.04 0.26 -0.18 -0.03 0.25 -0.08 0.09 -0.02 0.09 0.09 -0.01 0.00 -0.07 -0.01 -0.00 -0.01 0.03 -0.00 0.01 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -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 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.04 -0.13 0.01 -0.04 0.13 0.00 0.09 -0.40 0.00 -0.09 0.40 0.00 0.00 -0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.14 -0.54 0.01 -0.14 0.54 0.00 0.00 -0.01 -0.00 0.01 0.02 0.00 0.01 0.02 -0.08 0.01 0.01 0.07 0.01 -0.01 0.01 -0.15 -0.05 0.01 0.03 -0.07 -0.01 0.11 0.01 0.03 0.04 -0.01 0.03 -0.08 -0.06 -0.02 -0.01 0.00 -0.04 0.03 -0.00 0.01 0.01 0.00 0.01 -0.05 0.40 -0.02 0.03 0.01 0.02 0.04 0.01 0.03 0.03 -0.24 -0.04 0.02 -0.23 -0.01 -0.08 0.13 0.06 -0.02 -0.05 0.08 0.02 0.06 -0.15 0.10 0.03 0.01 -0.06 0.04 -0.05 -0.02 0.05 -0.02 -0.06 0.06 -0.02 -0.05 0.05 0.12 -0.02 -0.10 -0.08 0.12 -0.18 0.07 0.12 -0.17 -0.00 -0.23 0.61 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.11 -0.04 0.07 0.11 -0.07 0.03 -0.00 -0.05 0.06 0.05 -0.01 -0.23 -0.06 0.23 0.02 -0.00 0.16 -0.15 0.02 -0.16 -0.03 -0.02 0.03 0.17 0.04 -0.06 -0.01 -0.03 0.01 0.06 0.00 0.04 -0.10 -0.01 0.03 -0.02 0.01 0.03 -0.02 0.01 -0.03 0.09 -0.01 -0.03 0.09 0.00 -0.00 -0.06 -0.00 0.22 -0.21 -0.00 0.03 -0.03 -0.24 0.15 0.08 0.13 -0.24 0.13 0.08 -0.23 0.15 -0.07 -0.17 0.21 -0.13 -0.15 0.23 0.25 -0.07 -0.17 -0.02 0.03 0.01 0.02 0.03 0.02 -0.00 0.04 -0.26 0.01 0.01 0.00 0.01 -0.01 -0.00 0.09 0.31 -0.23 0.10 -0.25 0.30 -0.08 -0.00 0.00 -0.00 0.05 -0.18 -0.00 -0.18 0.04 0.01 0.00 -0.01 0.04 0.20 -0.27 0.04 -0.28 0.19 -0.10 0.13 -0.04 -0.10 -0.05 0.14 -0.08 0.00 0.00 -0.01 0.03 0.01 -0.01 -0.03 -0.01 0.01 -0.03 0.00 0.00 0.03 -0.00 0.05 -0.00 -0.00 0.04 -0.06 -0.07 0.03 0.01 -0.01 -0.19 0.26 0.01 -0.10 0.14 0.01 -0.02 0.05 0.03 -0.02 0.03 0.06 -0.10 -0.00 0.15 -0.19 -0.01 0.27 0.03 0.01 0.00 0.04 -0.00 -0.01 0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.02 0.01 0.02 -0.01 0.02 -0.02 0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.03 0.02 0.03 0.01 0.01 -0.01 -0.01 -0.03 -0.02 0.03 -0.00 0.00 -0.00 -0.01 0.02 -0.05 0.20 0.01 0.01 -0.11 -0.00 0.03 -0.11 -0.00 -0.03 0.14 0.00 -0.05 0.13 -0.01 0.02 -0.10 0.01 -0.03 0.00 0.01 -0.04 0.04 -0.04 0.03 -0.00 -0.02 0.01 0.00 -0.04 0.04 -0.00 0.02 0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.13 -0.55 -0.02 0.14 -0.55 -0.02 0.11 -0.46 -0.03 -0.04 -0.01 -0.03 0.03 0.01 -0.04 -0.00 0.01 -0.04 0.00 -0.00 0.28 0.04 0.03 -0.05 -0.01 -0.08 -0.05 -0.08 -0.00 -0.00 -0.04 -0.06 0.12 -0.08 0.01 0.12 0.04 -0.06 -0.15 0.14 -0.03 -0.15 -0.05 0.15 0.32 0.00 -0.05 0.06 -0.15 -0.01 0.07 0.13 0.04 -0.00 0.13 0.02 -0.00 -0.11 -0.05 -0.21 0.01 0.02 0.04 -0.13 -0.14 0.06 0.00 -0.04 -0.25 0.24 0.01 -0.13 0.12 0.03 -0.11 0.08 0.03 -0.13 0.03 0.09 -0.13 0.03 0.12 -0.28 -0.01 0.26 -0.10 -0.08 0.10 -0.11 -0.00 0.14 -0.21 -0.00 0.08 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.04 -0.06 0.06 0.06 0.04 0.01 -0.05 0.05 0.11 0.11 -0.07 -0.11 0.06 -0.10 0.00 -0.12 0.12 0.06 0.11 0.22 -0.06 -0.22 -0.13 -0.02 0.07 -0.02 0.02 0.02 -0.06 0.00 0.03 -0.07 0.00 0.02 0.01 -0.00 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 -0.00 0.14 -0.12 -0.00 -0.44 0.40 -0.27 0.19 0.03 0.08 -0.13 0.09 -0.10 0.01 0.07 0.09 -0.06 -0.01 -0.08 -0.10 0.12 0.24 -0.01 -0.17 -0.01 -0.02 0.17 0.02 -0.01 0.18 -0.00 -0.03 0.02 0.01 0.03 0.01 -0.03 0.05 0.01 0.04 0.01 -0.11 0.04 -0.11 -0.00 0.03 -0.13 -0.15 -0.07 -0.07 0.04 -0.07 0.04 -0.07 -0.10 -0.15 -0.16 -0.01 0.29 0.26 -0.01 0.24 0.30 0.02 -0.05 0.01 0.02 0.01 -0.05 0.07 0.01 0.01 0.12 0.02 0.02 -0.07 0.09 0.04 -0.07 -0.10 -0.04 0.09 -0.17 -0.05 -0.05 -0.12 -0.03 -0.17 -0.03 -0.02 -0.19 -0.21 -0.23 0.18 -0.06 0.01 -0.08 0.19 -0.00 0.19 -0.06 -0.02 0.19 -0.01 -0.06 -0.08 -0.02 0.18 0.17 0.01 -0.06 0.03 0.09 -0.04 -0.04 0.13 -0.03 -0.05 -0.03 0.02 -0.06 -0.10 -0.02 0.05 -0.10 -0.02 0.02 -0.01 -0.05 0.03 -0.06 0.03 0.01 -0.08 -0.13 -0.04 -0.04 0.02 -0.04 0.08 -0.03 -0.05 -0.08 -0.09 -0.01 0.15 0.15 0.00 0.05 0.12 0.01 -0.03 0.01 0.01 0.02 -0.03 0.03 -0.04 0.02 -0.23 -0.13 -0.01 0.25 -0.09 -0.01 0.24 0.35 0.07 -0.22 0.31 0.06 -0.02 0.27 0.07 -0.07 -0.04 -0.07 -0.06 -0.12 -0.06 0.11 -0.04 0.00 -0.05 0.11 -0.00 0.12 -0.04 -0.01 0.06 -0.04 0.01 -0.05 -0.04 0.10 0.16 -0.00 -0.10 -0.15 -0.13 -0.21 0.14 -0.11 -0.21 -0.02 -0.01 -0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.08 0.01 0.04 -0.02 -0.05 -0.01 -0.04 0.04 0.09 0.10 0.18 -0.13 -0.08 -0.13 -0.02 -0.11 0.06 0.10 -0.17 -0.18 -0.11 0.12 0.18 -0.01 0.07 0.04 0.02 -0.00 -0.10 0.02 0.01 -0.03 -0.01 0.01 -0.03 0.02 0.02 -0.02 0.02 0.02 0.02 -0.01 0.00 0.02 -0.01 0.01 -0.00 0.01 0.02 -0.17 0.05 -0.08 0.13 -0.03 -0.12 -0.05 0.08 -0.19 -0.06 -0.38 0.25 -0.07 0.39 0.04 -0.20 -0.12 -0.01 0.26 0.21 0.03 -0.01 -0.03 -0.04 0.20 0.02 -0.03 0.16 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.04 0.05 -0.01 0.03 0.00 0.07 0.01 0.05 0.05 -0.09 -0.05 0.16 -0.05 0.20 0.00 -0.08 -0.07 -0.10 -0.02 -0.01 -0.10 0.02 -0.15 -0.08 0.01 -0.06 0.05 0.00 0.06 -0.02 0.04 -0.00 0.00 0.03 -0.03 -0.01 0.01 0.03 0.00 -0.00 0.01 0.01 0.03 -0.04 -0.01 -0.03 -0.01 -0.00 0.04 -0.33 -0.33 0.23 0.14 0.11 0.35 -0.27 -0.04 -0.11 0.17 -0.10 0.04 0.08 -0.10 -0.09 -0.13 0.15 -0.07 -0.12 0.07 0.30 -0.03 -0.29 0.02 -0.02 0.02 -0.01 0.01 0.03 -0.03 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.03 0.00 -0.01 -0.02 -0.01 0.02 0.01 0.02 0.00 0.01 -0.01 0.02 0.01 0.01 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.01 0.06 -0.01 0.02 -0.08 0.00 0.02 -0.08 0.01 -0.01 0.08 -0.01 -0.01 0.08 0.00 0.04 -0.14 -0.00 -0.07 0.08 -0.01 0.04 -0.05 0.02 -0.00 0.00 -0.03 0.04 -0.01 0.03 -0.01 -0.01 -0.03 0.01 0.01 0.03 0.01 -0.04 -0.03 -0.00 0.01 -0.01 -0.09 0.37 0.01 -0.09 0.37 0.01 -0.19 0.77 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.02 -0.00 -0.02 0.02 -0.01 0.04 -0.01 0.02 0.02 0.01 -0.02 -0.01 -0.02 0.00 -0.01 0.03 -0.05 -0.01 -0.02 0.04 0.00 0.00 0.02 -0.00 -0.00 -0.01 0.00 -0.01 0.01 0.01 -0.06 0.01 -0.03 0.08 0.00 -0.02 0.09 -0.00 0.00 0.01 0.01 -0.02 0.00 -0.01 0.02 -0.11 0.01 0.16 -0.15 0.01 -0.06 0.09 -0.03 0.01 0.00 0.05 -0.06 0.02 -0.02 -0.01 0.01 0.04 -0.01 -0.01 -0.04 -0.02 0.06 0.05 0.00 -0.02 0.01 0.11 -0.46 -0.01 0.12 -0.49 -0.00 -0.13 0.62 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.01 0.00 -0.02 -0.01 -0.01 0.00 0.01 0.03 0.03 -0.02 0.01 -0.00 -0.02 -0.01 0.00 0.01 -0.02 -0.00 0.01 -0.00 -0.01 0.02 -0.00 0.01 0.02 0.01 -0.13 0.02 -0.01 0.12 0.02 0.03 -0.03 0.02 -0.03 0.03 -0.03 -0.00 0.00 0.01 0.02 0.01 0.01 0.03 0.04 0.01 0.00 0.01 0.00 0.01 0.01 0.05 -0.04 0.01 0.03 0.01 -0.03 0.01 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.19 0.69 0.01 0.18 -0.64 -0.03 0.01 -0.03 -0.02 -0.02 -0.01 -0.02 0.02 0.01 0.03 -0.00 -0.00 0.03 0.00 -0.00 -0.12 -0.01 -0.00 -0.07 0.01 -0.08 -0.06 -0.08 0.01 0.03 0.16 0.17 -0.14 0.04 -0.04 -0.14 -0.05 0.03 0.07 -0.11 -0.01 0.07 -0.00 -0.10 0.09 -0.00 0.02 0.10 -0.11 0.02 0.10 0.12 -0.05 0.09 0.13 0.05 0.08 -0.13 -0.05 -0.13 -0.00 0.01 0.09 0.05 0.07 0.11 0.22 0.23 0.10 0.00 0.03 0.01 0.04 0.03 0.27 -0.20 0.04 0.25 0.06 -0.19 0.03 0.03 0.02 0.09 0.03 0.00 0.07 -0.02 -0.29 0.08 -0.02 0.46 -0.13 0.01 -0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.03 0.03 -0.02 -0.03 0.03 0.00 0.01 -0.03 0.02 0.03 0.02 -0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.16 0.03 -0.06 0.16 0.07 -0.03 0.02 -0.01 -0.01 -0.02 0.01 0.01 -0.00 -0.01 0.07 0.00 0.01 -0.05 -0.00 0.00 -0.05 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.02 -0.00 0.60 -0.54 -0.01 -0.22 0.19 -0.04 0.06 0.02 0.04 -0.02 0.05 0.05 -0.06 0.04 -0.06 -0.05 0.07 -0.04 -0.05 0.01 0.03 -0.02 -0.06 0.01 -0.07 0.23 -0.01 -0.08 0.25 0.00 0.03 -0.11 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.00 -0.01 0.02 -0.00 0.01 -0.02 0.00 0.07 -0.01 -0.00 0.02 -0.07 -0.00 -0.03 0.03 -0.08 0.03 0.01 0.07 -0.00 -0.03 0.10 -0.01 -0.00 -0.10 -0.00 0.01 -0.00 -0.00 0.02 0.00 -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 -0.37 0.33 -0.00 0.38 -0.35 -0.12 -0.05 -0.02 0.25 -0.35 0.01 -0.17 0.02 0.03 0.16 -0.03 -0.02 -0.24 -0.04 0.33 0.11 0.02 0.05 0.01 -0.02 0.05 -0.00 -0.02 0.05 -0.00 0.01 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.10 -0.00 -0.01 -0.07 -0.01 -0.05 -0.07 -0.05 -0.01 -0.12 0.09 0.10 0.05 0.01 0.03 0.06 0.04 0.01 0.02 -0.05 -0.02 0.02 -0.01 -0.05 0.04 0.00 0.00 -0.07 -0.04 -0.01 -0.07 0.04 0.01 -0.05 -0.07 -0.02 -0.05 0.07 0.02 0.12 -0.00 -0.00 0.11 -0.36 -0.40 0.34 0.40 0.44 0.01 0.03 0.02 -0.01 0.03 0.02 0.14 -0.12 0.03 0.14 0.04 -0.12 -0.02 0.02 0.04 0.02 0.02 0.03 -0.10 -0.03 0.01 -0.10 0.03 -0.01 0.12 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 0.03 0.01 0.01 -0.01 -0.02 0.02 -0.01 0.02 -0.02 0.10 0.02 0.03 0.01 -0.02 -0.03 0.01 -0.02 -0.02 -0.07 -0.04 0.00 -0.07 0.00 -0.04 0.02 -0.00 0.00 -0.05 -0.07 -0.02 -0.05 0.07 0.02 -0.02 -0.03 -0.01 -0.02 0.03 0.01 0.09 -0.00 -0.00 -0.04 0.33 0.35 -0.20 -0.16 -0.20 0.20 0.03 0.03 -0.22 0.33 -0.00 0.26 -0.09 -0.03 0.27 -0.02 -0.09 -0.23 -0.03 0.34 0.21 0.03 0.03 -0.05 -0.07 -0.01 -0.05 0.08 0.02 0.10 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.09 -0.00 -0.00 0.04 0.02 0.01 0.04 0.00 0.03 -0.01 -0.06 -0.07 -0.05 0.01 -0.01 -0.05 -0.01 0.01 0.05 0.06 0.01 0.05 0.00 0.06 0.02 0.00 -0.00 -0.08 -0.25 -0.06 -0.08 0.26 0.06 0.02 0.02 0.00 0.02 -0.02 -0.00 0.19 -0.00 -0.00 -0.02 -0.04 -0.05 -0.02 -0.08 -0.07 -0.16 -0.04 -0.04 0.20 -0.30 -0.01 -0.28 0.13 0.01 -0.28 -0.00 0.13 0.20 0.02 -0.30 -0.17 -0.04 -0.05 -0.03 -0.30 -0.09 -0.02 0.30 0.09 0.21 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.02 -0.00 0.02 -0.02 -0.00 -0.05 0.05 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.09 0.08 0.03 0.00 0.00 -0.03 -0.00 -0.00 -0.01 -0.02 -0.03 0.02 0.03 0.02 0.00 -0.00 -0.02 0.00 0.01 0.01 -0.00 0.01 0.01 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.29 -0.28 0.00 0.60 -0.55 -0.06 0.15 0.04 -0.04 0.09 0.06 0.12 -0.12 0.05 -0.13 -0.05 0.11 0.05 -0.05 -0.10 0.05 -0.02 -0.15 -0.00 0.02 -0.03 0.00 0.02 -0.03 -0.00 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.03 0.02 0.11 -0.03 0.12 0.03 -0.01 -0.04 -0.04 0.00 -0.01 -0.02 0.00 -0.02 -0.02 0.03 -0.02 -0.10 0.03 -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 -0.04 0.01 0.01 -0.01 -0.04 -0.03 -0.28 0.34 0.07 0.10 -0.07 0.23 0.19 -0.32 0.19 0.19 0.23 -0.32 0.10 0.25 -0.05 -0.30 0.04 0.36 0.00 0.00 -0.00 -0.00 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 -0.01 -0.01 0.01 -0.00 0.12 -0.10 0.01 -0.05 0.11 -0.01 -0.10 0.05 0.00 0.03 -0.03 0.03 -0.04 0.02 -0.03 -0.03 0.03 -0.01 0.03 -0.11 0.01 0.11 -0.02 -0.00 0.01 0.03 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 -0.02 -0.02 -0.00 0.02 -0.02 -0.01 0.00 0.02 0.01 -0.00 -0.14 0.14 -0.00 -0.03 0.02 -0.35 0.40 0.05 0.08 -0.05 0.22 0.09 -0.26 0.18 -0.07 -0.19 0.22 -0.07 -0.21 0.03 0.33 -0.01 -0.37 -0.04 -0.01 0.04 0.04 -0.02 0.04 0.00 0.17 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.02 0.00 -0.02 0.03 -0.00 0.15 -0.14 0.01 -0.07 -0.08 -0.01 0.08 0.08 0.00 -0.05 0.05 0.05 -0.04 0.05 -0.05 -0.06 0.03 -0.01 0.05 0.06 0.01 -0.06 -0.05 -0.00 0.02 0.05 -0.04 -0.03 -0.02 0.04 -0.03 -0.02 -0.04 -0.05 -0.01 0.04 -0.05 -0.01 -0.00 0.06 0.02 -0.00 0.32 -0.29 -0.00 0.24 -0.22 0.04 -0.18 -0.05 -0.00 -0.05 -0.14 -0.22 0.23 -0.09 0.23 0.11 -0.22 0.00 0.14 0.06 -0.04 0.03 0.19 -0.14 0.00 0.06 0.17 0.02 0.06 0.00 0.43 0.09 0.01 0.02 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 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 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 0.06 -0.06 -0.01 0.08 0.05 0.01 -0.07 -0.16 -0.04 -0.05 0.15 0.03 -0.12 0.01 0.00 -0.00 -0.00 0.02 -0.01 -0.02 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.00 0.01 0.01 -0.00 -0.02 -0.01 -0.00 -0.01 0.52 -0.32 -0.09 0.62 0.34 0.09 -0.14 0.07 0.02 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.08 0.05 0.00 0.07 0.01 -0.00 -0.01 -0.07 0.00 0.00 -0.00 -0.01 0.01 -0.02 0.02 0.02 -0.01 -0.00 -0.04 -0.00 0.00 0.00 0.04 0.00 0.02 -0.01 -0.09 -0.02 -0.00 0.07 -0.04 -0.01 -0.05 -0.05 -0.01 0.05 -0.08 -0.02 0.01 0.09 0.02 0.00 -0.11 0.10 0.00 -0.05 0.04 0.09 0.01 0.02 -0.05 0.08 0.02 0.13 -0.07 -0.00 -0.14 -0.01 0.07 0.04 -0.02 -0.08 -0.08 -0.02 -0.02 -0.42 0.17 0.03 0.32 0.10 0.01 0.02 0.70 0.16 0.01 0.01 0.00 0.01 -0.01 -0.00 0.03 0.01 -0.01 0.03 0.00 0.00 0.08 -0.01 0.02 -0.13 -0.02 -0.01 -0.11 -0.01 0.03 0.09 0.00 -0.00 -0.12 0.03 -0.05 -0.12 -0.05 0.02 0.08 0.03 0.02 0.07 0.02 0.00 0.23 -0.01 -0.00 -0.00 0.04 0.01 0.01 -0.04 -0.01 -0.08 -0.10 -0.02 -0.07 0.10 0.02 0.01 0.00 0.00 -0.01 0.24 0.22 -0.13 -0.15 -0.15 -0.10 -0.14 -0.06 0.20 -0.28 -0.03 -0.20 0.06 0.04 -0.12 0.02 0.03 0.16 -0.01 -0.22 -0.03 -0.03 -0.14 -0.34 0.25 0.07 -0.31 -0.22 -0.07 0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.05 0.04 0.03 -0.05 0.05 0.01 0.15 -0.13 0.05 0.19 -0.01 -0.08 0.03 -0.19 0.01 -0.04 0.03 0.02 -0.06 0.01 -0.05 -0.03 0.06 -0.03 -0.11 0.01 0.05 -0.02 0.11 0.03 0.01 0.04 0.03 -0.00 -0.01 -0.03 -0.01 -0.01 -0.00 -0.01 -0.00 -0.02 0.03 0.00 -0.00 -0.02 -0.00 -0.00 -0.14 0.18 -0.01 0.08 -0.10 0.28 -0.01 0.06 -0.17 0.24 0.01 0.32 -0.10 -0.07 -0.36 0.07 0.11 0.21 0.02 -0.30 -0.30 -0.07 -0.03 0.13 -0.07 0.02 -0.18 -0.11 0.02 -0.00 -0.16 -0.04 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.03 0.02 -0.00 0.02 -0.03 -0.11 0.00 -0.00 0.24 0.08 -0.00 0.23 -0.01 0.08 -0.11 -0.05 -0.05 -0.12 0.03 -0.02 -0.12 -0.02 0.03 -0.08 -0.02 -0.02 -0.08 -0.02 -0.02 0.20 -0.02 -0.00 0.03 -0.00 -0.00 0.04 0.01 0.00 -0.05 -0.09 -0.02 -0.03 0.10 0.02 -0.02 -0.01 -0.00 -0.02 -0.24 -0.26 0.12 0.10 0.11 0.11 0.19 0.07 -0.15 0.20 0.05 0.16 -0.01 -0.08 0.17 -0.07 -0.02 -0.15 0.04 0.20 0.12 0.05 0.19 -0.33 0.21 0.06 -0.28 -0.18 -0.04 -0.03 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.03 0.02 0.01 -0.00 0.00 0.01 -0.00 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 0.14 0.02 0.05 -0.02 -0.00 -0.05 -0.02 -0.00 0.14 -0.08 -0.02 -0.14 -0.06 -0.01 -0.00 0.05 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 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.46 -0.25 -0.08 -0.48 -0.25 -0.07 0.00 0.57 0.13 0.00 -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 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.10 0.01 0.15 -0.09 -0.02 -0.16 -0.09 -0.02 0.08 -0.05 -0.01 -0.08 -0.05 -0.01 0.00 0.19 0.04 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.01 0.00 -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 -0.00 -0.00 -0.46 0.27 0.06 0.46 0.25 0.05 -0.01 -0.54 -0.13 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 -0.02 0.02 0.01 -0.02 0.02 0.26 -0.10 -0.01 -0.26 0.00 0.09 -0.00 0.03 -0.03 -0.10 0.06 -0.04 0.09 0.05 -0.05 -0.05 -0.01 0.02 0.05 -0.02 0.01 -0.00 -0.01 -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 -0.01 -0.00 0.00 -0.29 0.27 0.01 0.18 -0.15 -0.10 0.22 0.11 -0.19 0.29 -0.09 -0.13 0.22 -0.20 0.11 0.22 -0.20 0.19 0.11 -0.27 0.09 -0.09 -0.23 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.02 -0.02 0.24 0.01 0.01 -0.00 0.21 -0.05 -0.00 -0.07 0.20 -0.01 -0.06 -0.06 -0.11 0.03 -0.05 -0.11 -0.05 0.03 -0.02 -0.03 0.01 -0.02 0.01 -0.03 -0.09 -0.01 0.00 -0.03 0.03 0.01 -0.03 -0.03 -0.00 -0.02 0.07 0.02 -0.03 -0.07 -0.02 0.05 -0.01 -0.00 0.03 -0.19 -0.20 -0.18 -0.18 -0.20 0.27 -0.05 0.00 0.07 -0.21 0.00 0.31 -0.05 -0.04 0.31 -0.04 -0.06 0.07 0.01 -0.21 0.26 0.01 -0.05 0.25 -0.13 -0.03 0.24 0.13 0.03 0.06 0.03 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 0.02 0.02 0.02 -0.02 0.21 -0.00 -0.00 0.10 -0.20 0.05 0.11 0.07 -0.20 -0.03 0.03 0.03 -0.16 0.07 -0.05 -0.17 -0.06 0.08 -0.02 0.05 -0.03 -0.02 -0.03 0.05 -0.06 -0.00 -0.00 -0.02 0.02 0.00 -0.02 -0.02 -0.00 -0.02 0.06 0.01 -0.02 -0.05 -0.01 0.04 -0.01 -0.00 -0.11 0.25 0.25 0.37 0.31 0.34 -0.13 0.05 -0.03 -0.03 0.10 0.08 -0.19 -0.01 0.08 -0.21 0.06 0.02 -0.04 0.06 0.14 -0.14 -0.02 0.07 0.19 -0.10 -0.02 0.17 0.08 0.02 0.05 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 -0.06 0.03 0.00 0.06 -0.00 -0.03 -0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.02 -0.01 0.01 0.10 -0.08 0.01 -0.08 -0.01 0.07 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 -0.04 0.00 -0.06 0.06 -0.40 0.19 0.12 -0.14 0.40 -0.14 -0.32 0.15 -0.13 0.28 0.11 -0.11 0.12 0.14 -0.33 0.34 -0.08 -0.16 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 -0.00 0.01 -0.00 0.03 0.00 0.00 -0.01 0.05 -0.01 -0.02 -0.01 0.05 0.00 -0.02 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.06 -0.08 0.01 0.08 0.02 -0.09 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 -0.03 -0.04 -0.25 0.25 0.14 -0.13 0.32 -0.09 -0.25 0.19 -0.19 -0.29 -0.23 0.20 -0.15 -0.14 0.37 -0.31 0.14 0.29 0.04 -0.02 -0.00 0.05 0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.01 -0.05 0.02 0.01 -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 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.22 0.05 -0.12 -0.06 -0.01 0.12 -0.06 -0.01 -0.15 -0.05 -0.01 0.15 -0.05 -0.01 0.00 0.13 0.03 0.01 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.01 0.01 0.27 -0.31 -0.08 -0.28 -0.31 -0.08 -0.01 -0.68 -0.15 0.00 -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 0.01 -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 0.01 0.02 0.01 -0.04 -0.02 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.03 -0.02 -0.03 -0.02 -0.02 -0.27 -0.08 -0.03 -0.03 -0.08 -0.38 0.29 -0.04 -0.00 -0.44 0.07 0.00 0.03 0.54 0.21 0.37 0.00 0.04 0.03 -0.01 -0.00 0.03 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 -0.01 -0.00 -0.01 0.01 -0.12 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 0.02 0.02 0.02 -0.02 -0.00 -0.00 -0.02 -0.00 -0.01 0.01 0.20 0.00 -0.00 -0.02 0.09 0.02 -0.02 -0.09 -0.02 -0.16 0.13 0.03 -0.16 -0.13 -0.03 0.14 0.00 -0.00 0.04 -0.05 -0.06 -0.07 -0.04 -0.04 0.21 -0.02 -0.02 0.02 0.09 0.32 -0.24 -0.03 0.08 -0.05 0.07 -0.05 -0.00 0.06 0.04 0.04 -0.03 -0.07 0.49 -0.18 -0.05 0.48 0.16 0.04 0.16 -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 0.02 0.00 0.00 -0.01 0.01 -0.02 -0.00 -0.02 0.01 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.04 0.01 -0.03 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.00 0.00 0.02 0.00 0.03 -0.02 -0.01 0.03 0.02 0.00 -0.02 -0.00 0.00 0.05 -0.08 -0.10 -0.11 -0.07 -0.07 0.35 0.03 -0.00 0.04 0.15 0.53 -0.41 -0.01 0.08 -0.31 0.15 -0.07 0.00 0.35 0.19 0.21 -0.04 -0.09 -0.08 0.03 0.01 -0.08 -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 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.01 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.02 -0.03 0.01 0.01 -0.01 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 0.06 -0.00 0.03 -0.01 0.04 0.12 0.41 0.20 0.10 -0.30 -0.03 0.17 0.30 -0.38 -0.09 0.33 -0.22 -0.09 -0.06 0.23 -0.13 -0.14 -0.37 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 0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 -0.03 -0.01 -0.00 -0.00 -0.03 -0.03 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.00 -0.02 -0.00 -0.02 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 -0.12 0.21 0.24 0.25 0.15 0.16 0.24 0.26 0.13 0.10 -0.21 0.16 0.02 0.19 -0.23 0.02 -0.30 0.21 0.12 0.22 -0.23 0.28 0.13 0.34 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 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.08 -0.03 -0.01 -0.04 0.08 -0.02 -0.07 -0.08 0.02 -0.01 0.01 0.02 0.01 -0.01 0.02 -0.00 -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 -0.00 -0.00 -0.00 0.00 0.00 -0.23 0.35 0.38 0.45 0.25 0.27 -0.02 -0.23 -0.10 -0.05 0.15 0.01 -0.06 -0.16 0.18 -0.06 0.20 -0.15 -0.06 -0.02 0.16 -0.04 -0.08 -0.25 0.01 -0.01 -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 -0.01 -0.02 0.02 0.01 -0.02 0.02 -0.00 0.04 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.02 -0.02 0.02 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.37 -0.08 -0.10 0.22 0.05 0.10 0.22 0.05 0.08 -0.22 -0.05 -0.08 -0.21 -0.05 0.00 0.38 0.09 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -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 0.00 0.00 -0.00 0.32 0.00 0.00 -0.32 0.01 0.01 -0.01 -0.50 -0.11 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.04 0.03 -0.02 0.04 -0.02 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.24 -0.00 0.00 0.33 -0.11 -0.03 0.33 0.11 0.02 -0.27 0.06 0.02 -0.27 -0.05 -0.01 0.13 -0.00 -0.00 -0.01 0.01 0.01 0.01 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 -0.01 0.01 0.00 0.00 -0.39 0.32 0.08 -0.39 -0.30 -0.07 0.15 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.14 -0.26 0.20 0.15 -0.22 0.25 -0.00 -0.02 0.01 -0.06 -0.02 0.04 0.06 -0.04 0.02 0.00 -0.02 0.02 0.30 0.39 -0.29 -0.30 0.32 -0.38 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.09 -0.01 -0.00 -0.03 -0.00 -0.00 -0.03 -0.00 -0.02 0.02 0.01 0.02 0.02 0.01 -0.00 -0.04 -0.01 0.00 0.08 -0.08 -0.00 0.02 -0.02 -0.02 0.04 0.00 0.05 -0.09 0.01 0.03 0.01 -0.01 -0.03 0.01 -0.01 -0.05 -0.02 0.10 0.02 0.00 -0.04 -0.00 -0.03 -0.02 0.01 -0.03 -0.02 -0.00 0.03 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.13 -0.26 0.20 -0.13 0.21 -0.24 -0.09 -0.00 -0.00 -0.06 -0.01 0.01 -0.06 0.01 -0.02 0.01 -0.01 -0.01 0.25 0.42 -0.33 0.25 -0.35 0.39 0.00 0.01 -0.00 0.00 -0.00 0.01 0.09 -0.00 -0.00 -0.04 0.02 0.00 -0.04 -0.02 -0.00 0.02 -0.00 -0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.04 0.06 0.07 0.03 0.00 0.01 0.03 -0.01 -0.02 0.04 -0.09 0.01 0.03 -0.00 0.01 0.03 0.01 0.00 0.04 0.02 -0.09 0.03 -0.02 -0.01 0.05 -0.04 -0.00 0.05 0.04 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 0.02 -0.03 0.00 -0.02 -0.00 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 0.01 0.16 -0.38 -0.31 -0.14 0.05 0.08 0.33 0.31 -0.08 -0.28 -0.35 0.31 -0.06 0.13 -0.01 0.39 -0.13 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.00 -0.02 -0.00 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 -0.00 0.00 -0.00 -0.00 -0.01 -0.17 0.39 0.29 0.13 -0.05 -0.08 -0.33 -0.32 -0.08 -0.29 -0.36 0.29 -0.06 0.13 -0.01 0.40 -0.13 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 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 -0.07 0.01 0.06 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 -0.01 -0.23 0.50 0.03 0.01 -0.02 0.09 0.38 0.35 -0.07 -0.27 -0.35 -0.03 0.02 -0.01 0.01 -0.43 0.16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -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 -0.06 -0.01 -0.07 -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 0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.20 0.43 0.01 0.00 -0.01 0.07 0.31 0.29 0.08 0.31 0.40 0.01 -0.02 0.00 -0.01 0.53 -0.19 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 0.04 -0.01 -0.05 0.02 -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 -0.10 0.23 -0.55 -0.23 0.09 -0.03 -0.15 -0.15 0.03 0.15 0.17 0.57 -0.12 0.24 -0.00 -0.25 0.08 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -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 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.04 0.01 -0.05 0.01 -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 -0.24 -0.05 -0.05 0.17 -0.11 -0.12 -0.00 0.08 -0.19 0.55 0.23 -0.09 0.03 0.15 0.15 0.03 0.13 0.16 0.52 -0.11 0.22 -0.00 -0.19 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 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 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 0.63 0.13 0.15 -0.48 0.32 0.35 -0.00 0.03 -0.07 0.20 0.08 -0.03 0.01 0.05 0.05 0.01 0.04 0.05 0.19 -0.04 0.08 -0.00 -0.07 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 -0.04 -0.07 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 -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 0.50 0.82 0.20 0.00 -0.00 -0.00 0.18 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -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 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.09 -0.15 -0.04 0.01 -0.02 -0.00 0.98 -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 -0.10 0.02 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 0.67 0.15 0.16 0.49 -0.34 -0.37 -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 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 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 0.04 -0.07 -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 -0.49 0.84 0.21 0.02 -0.00 -0.00 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 298.150 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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 15.99491 15.99491 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 283.01668 1.0 -0.00197 -0.00147 0.00196 0.99995 -0.01025 0.0015 0.01024 0.99995 asymmetric 1 0.02585 0.00992 0.00810 0.53858 0.20668 0.16870 559436.0 39.40 62.41 90.72 168.01 172.93 235.94 238.95 240.64 255.40 295.83 314.06 353.46 366.98 382.07 403.13 459.91 534.45 539.06 578.96 623.52 689.94 730.94 733.58 776.80 834.59 892.82 896.30 987.73 996.66 1063.90 1123.23 1142.01 1180.78 1187.91 1267.48 1290.67 1296.47 1307.98 1334.22 1390.71 1437.02 1453.12 1463.66 1528.37 1569.42 1592.70 1615.03 1637.49 1645.57 1689.71 1693.87 1828.78 1849.18 1923.24 1958.46 1985.02 1998.13 2032.11 2040.58 2095.04 2113.18 2115.45 2119.33 2125.45 2134.08 2147.97 2308.35 2335.90 2414.42 2545.12 4369.79 4373.74 4462.82 4463.33 4485.27 4494.55 4499.35 4632.59 4633.41 4636.71 4641.55 0.213078 0.229615 0.230559 0.167960 -1627.688908 -1627.672371 -1627.671427 -1627.734026 144.085 62.257 131.751 0.000 0.000 0.000 0.889 2.981 42.819 0.889 2.981 34.103 142.308 56.296 54.829 1 0.593 1.984 6.011 2 0.595 1.980 5.099 3 0.597 1.972 4.359 4 0.608 1.935 3.153 5 0.609 1.932 3.097 6 0.623 1.887 2.503 7 0.624 1.884 2.479 8 0.624 1.883 2.466 9 0.628 1.870 2.354 10 0.640 1.832 2.082 11 0.646 1.813 1.973 12 0.660 1.770 1.761 13 0.665 1.754 1.695 14 0.671 1.736 1.625 15 0.680 1.710 1.533 16 0.706 1.636 1.312 17 0.743 1.531 1.074 18 0.746 1.524 1.061 19 0.768 1.465 0.954 20 0.794 1.398 0.848 21 0.836 1.295 0.711 22 0.863 1.232 0.638 23 0.865 1.228 0.634 24 0.895 1.162 0.565 25 0.937 1.074 0.485 26 0.981 0.989 0.416 0.554584e-77 -77.256033 -177.888590 0.566124e+21 20.752912 47.785345 0.467898e-92 -92.329849 -212.597335 1 0.756263e+01 0.878673 2.023219 2 0.476863e+01 0.678394 1.562059 3 0.327374e+01 0.515044 1.185934 4 0.175132e+01 0.243365 0.560368 5 0.170021e+01 0.230503 0.530753 6 0.123127e+01 0.090355 0.208049 7 0.121498e+01 0.084570 0.194730 8 0.120597e+01 0.081337 0.187286 9 0.113244e+01 0.054014 0.124372 10 0.967647e+00 -0.014283 -0.032888 11 0.906836e+00 -0.042471 -0.097793 12 0.796062e+00 -0.099053 -0.228078 13 0.763326e+00 -0.117290 -0.270070 14 0.729419e+00 -0.137023 -0.315507 15 0.686112e+00 -0.163605 -0.376715 16 0.588205e+00 -0.230471 -0.530679 17 0.489630e+00 -0.310132 -0.714106 18 0.484373e+00 -0.314820 -0.724900 19 0.442158e+00 -0.354422 -0.816088 20 0.401000e+00 -0.396856 -0.913795 21 0.348909e+00 -0.457288 -1.052944 22 0.321201e+00 -0.493224 -1.135690 23 0.319512e+00 -0.495513 -1.140961 24 0.293476e+00 -0.532428 -1.225960 25 0.262679e+00 -0.580575 -1.336823 26 0.235530e+00 -0.627953 -1.445915 0.477634e+06 5.679095 13.076600 1 0.807914e+01 0.907365 2.089285 2 0.529477e+01 0.723847 1.666720 3 0.381170e+01 0.581119 1.338076 4 0.232129e+01 0.365730 0.842125 5 0.227221e+01 0.356448 0.820752 6 0.182892e+01 0.262195 0.603727 7 0.181384e+01 0.258600 0.595448 8 0.180551e+01 0.256601 0.590846 9 0.173791e+01 0.240026 0.552681 10 0.158919e+01 0.201177 0.463226 11 0.153554e+01 0.186262 0.428885 12 0.144006e+01 0.158381 0.364686 13 0.141251e+01 0.149990 0.345365 14 0.138434e+01 0.141242 0.325222 15 0.134897e+01 0.130002 0.299341 16 0.127200e+01 0.104487 0.240591 17 0.119981e+01 0.079113 0.182165 18 0.119614e+01 0.077784 0.179104 19 0.116746e+01 0.067242 0.154831 20 0.114094e+01 0.057262 0.131850 21 0.110970e+01 0.045207 0.104092 22 0.109428e+01 0.039129 0.090097 23 0.109337e+01 0.038767 0.089265 24 0.107977e+01 0.033329 0.076744 25 0.106480e+01 0.027268 0.062788 26 0.105270e+01 0.022304 0.051356 0.100000e+01 0.000000 0.000000 0.187142e+09 8.272172 19.047380 0.633351e+07 6.801644 15.661365 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9554 -0.6953 -0.7815 6.0465 -93.0415 -129.3184 -128.2094 1.3177 1.4422 12.4018 23.8149 -12.4619 -11.3530 1.3177 1.4422 12.4018 -112.2551 -3.0261 -3.3346 -10.2462 -4.7201 -4.9810 -0.9379 0.1679 0.2712 -16.7002 -5266.9678 -1902.0767 -654.9980 20.3467 23.6938 1.9417 53.4918 1.8689 35.4440 -1329.3522 -1088.7395 -453.2810 7.4884 1.7297 2.3780 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1627.9019859 6.882E-9 1.03E-5 0.2130779 0.2296147 -1627.6723712 -1627.671427 -1627.7340262 17.7118555,-11.7880474,-5.9238081,-0.9287254,-1.0723868,8.7478405 C01 [X(C13H11Cl2N1O2)] -2.3439853 0.2335275 0.3320937 -0.4111648 0.4007995 0.15198 0.4160354 -0.780262 -0.2678878 0.1624765 -0.2631631 -0.1870429 -0.3941244 -0.3868554 -0.1517501 -0.4057555 -0.7838891 -0.2744576 -0.1653413 -0.2718333 -0.1927251 -0.8853942 0.5431619 -0.2634907 0.1260053 -1.8311918 0.7381103 0.0267277 0.7627776 -0.9457576 -0.9130385 -0.4301958 0.4569463 -0.0316802 -1.5042769 0.8500254 0.1216131 0.8661664 -1.2654846 -1.7850452 0.0178406 0.0421456 0.0125611 -1.632564 0.8779032 0.0168306 0.8743044 -0.8667069 -0.393592 0.4318584 -0.0770218 0.3840322 -0.3154253 0.1389331 -0.0833479 -0.044827 0.2192665 -0.4428591 -0.2253238 0.3867481 -0.1929047 0.1090879 0.1254658 0.4210539 0.3010495 -0.2227317 -0.1545065 0.0095747 0.002564 -0.0641043 0.2000144 -0.1788609 -0.1173677 -0.1734459 0.0634499 1.6589593 -0.294735 -0.1860457 0.2720608 2.426248 -1.2766367 -0.3718067 -1.2609258 1.181663 1.7330886 -0.0631383 -0.3546315 -0.5516053 2.119926 -1.3786938 -0.0731488 -1.3689174 1.4792179 0.0487667 0.0556813 -0.0253409 0.0988906 0.0863474 0.019786 -0.0185453 0.0602139 0.085004 0.0585778 -0.0440242 0.0436098 -0.0359374 0.0634706 0.0493984 0.0831594 0.0080327 0.1109356 1.3481505 -0.004601 -0.0045179 -0.0186523 0.3561346 0.2418894 0.0027703 0.2307674 0.125983 -0.4403314 -0.1834196 -0.0391635 -0.2287036 -0.3063817 -0.0870707 -0.002558 -0.1065419 -0.1355607 -0.4309908 0.1998546 0.0425131 0.2373162 -0.2972867 -0.083526 -0.0021205 -0.1072334 -0.1314792 0.6477224 -0.5770927 -0.2019897 -0.5763813 1.1241131 0.4480565 -0.2600658 0.4199126 0.136523 0.6333524 0.5590013 0.2050452 0.5580972 1.1315602 0.4611238 0.2602242 0.4394791 0.1449641 -0.2442009 0.0027982 0.0030705 0.0075442 -0.5679004 -0.1964719 0.0020994 -0.1779845 -0.1711754 -0.0399088 0.0324984 0.0451624 0.0392876 0.0978019 -0.0359948 0.0618046 -0.035594 0.0709682 0.0208761 -0.0506725 -0.0738528 -0.0114013 0.032742 -0.0508492 -0.017386 -0.0502276 -0.0073385 0.0844023 -0.0586255 -0.0116572 -0.0713524 -0.0246372 0.1080783 0.0089166 0.1244472 -0.0820361 -0.1070394 0.037168 -0.0214368 0.0683749 0.0251076 0.0100856 -0.0281187 -0.0023852 0.1219009 0.0582019 -0.0191485 0.0607479 -0.0481026 -0.0541641 -0.1033296 0.0200628 -0.1518979 -0.0463679 0.0615733 0.0635995 0.0026763 0.0363979 0.0366632 -0.1166206 -0.0375522 -0.067719 -0.1373281 -0.1054509 -0.0308451 0.0272222 -0.0510988 0.108106 0.0284505 0.0547848 0.0407336 0.0411465 0.0824442 0.0071614 -0.0579144 0.0311193 -0.1538491 0.0766629 -0.0633492 0.0597774 0.0443997 0.11907 0.0213503 0.0122823 0.0461471 0.0940592 -0.0491982 0.0031357 -0.0441318 0.1838968 0.1253011 -0.0131975 -0.0123559 -0.0441179 0.0971107 -0.0497624 -0.0030172 -0.0430343 0.1827828 0.0671605 -0.0004733 -0.0015448 -0.0020719 0.1433355 -0.024609 -0.0019343 -0.0177997 0.1996329 296.7525542|-3.3252254|292.3902081|-4.2854058|6.8707929|201.4468883 -0.000000414 -0.000011670 0.000001352 0.000005262 0.000004142 -0.000011145 0.000003012 0.000002947 -0.000007050 -0.000001250 -0.000004114 0.000008290 -0.000023064 -0.000004093 -0.000002497 0.000042060 0.000008549 -0.000006095 -0.000015666 0.000007474 0.000015871 -0.000000012 0.000003978 -0.000007316 0.000007525 0.000030245 0.000026734 0.000016114 -0.000026945 -0.000010587 -0.000017082 0.000006450 0.000002595 -0.000000018 0.000007157 -0.000001482 0.000001425 -0.000001122 -0.000002988 0.000007082 0.000006930 -0.000003302 0.000003271 -0.000008371 -0.000003218 -0.000015439 0.000014792 0.000002123 -0.000014639 -0.000019477 -0.000011498 0.000013681 -0.000003850 -0.000005324 0.000000949 0.000000416 -0.000001342 0.000003703 -0.000000645 -0.000007249 -0.000003709 0.000007866 0.000009827 0.000000392 -0.000002852 0.000003640 -0.000002327 0.000002397 0.000012615 -0.000002465 -0.000009261 0.000005582 0.000000808 0.000004788 0.000007525 -0.000002292 -0.000006993 -0.000005798 0.000000232 -0.000001587 -0.000008197 -0.000004349 -0.000003064 0.000005103 -0.000002789 -0.000004088 -0.000006167 273.0505999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;3;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3456,-2.5323,-.9715;3.2968,2.5234,.9979;-1.4049,-1.9625,1.1908;-1.3817,1.7943,-1.4288;-1.0542,-.0249,-.0327;-3.2744,-.5626,.5054;-3.2663,.6894,-.3555;-3.5283,.7948,1.1372;-1.8461,-.9789,.6279;-1.8354,.9367,-.695;-4.3277,-1.6378,.4577;-4.3115,1.0402,-1.3811;.3709,-.0202,-.0211;1.0402,1.1139,.4349;1.0616,-1.1464,-.4629;2.4503,-1.1178,-.4282;2.4287,1.1001,.4337;3.1598,-.0056,.0114;-4.5579,.9915,1.4124;-2.7768,1.2337,1.7828;-4.3183,-2.219,1.3828;-5.3173,-1.1935,.344;-4.1517,-2.3173,-.38;-4.1384,.4978,-2.3139;-5.3055,.7875,-1.01;-4.2886,2.1116,-1.5942;.4876,1.9764,.7812;.5267,-2.0136,-.8234;4.2409,-.0003,.0243; Gaussian 16 12-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C13H11Cl2NO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=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 0 273.0505999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;3;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3456,-2.5323,-.9715;3.2968,2.5234,.9979;-1.4049,-1.9625,1.1908;-1.3817,1.7943,-1.4288;-1.0542,-.0249,-.0327;-3.2744,-.5626,.5054;-3.2663,.6894,-.3555;-3.5283,.7948,1.1372;-1.8461,-.9789,.6279;-1.8354,.9367,-.695;-4.3277,-1.6378,.4577;-4.3115,1.0402,-1.3811;.3709,-.0202,-.0211;1.0402,1.1139,.4349;1.0616,-1.1464,-.4629;2.4503,-1.1178,-.4282;2.4287,1.1001,.4337;3.1598,-.0056,.0114;-4.5579,.9915,1.4124;-2.7768,1.2337,1.7828;-4.3183,-2.219,1.3828;-5.3173,-1.1935,.344;-4.1517,-2.3173,-.38;-4.1384,.4978,-2.3139;-5.3055,.7875,-1.01;-4.2886,2.1116,-1.5942;.4876,1.9764,.7812;.5267,-2.0136,-.8234;4.2409,-.0003,.0243; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/procymidone/gaussian/water/CONF1/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction procymidone CONF1 water 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 496 A 478 A 478 770 496 73 73 1509.8515779927 29 29 29 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 -0.0320468057 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.425929 0.000000 5.250446 6.501216 0.000000 6.424586 5.320557 4.579967 0.000000 5.150393 5.146571 2.318212 2.316410 0.000000 7.062956 7.276433 2.434022 3.588697 2.346910 0.000000 7.380807 6.947608 3.590050 2.434069 2.346878 1.519481 0.000000 7.922484 7.041901 3.480521 3.491613 2.856834 1.518605 1.519165 0.000000 5.650197 6.233147 1.216052 3.483787 1.404893 1.492800 2.401593 2.497014 0.000000 6.241261 5.632300 3.485211 1.216499 1.404832 2.399914 1.491262 2.498539 2.328078 0.000000 7.856310 8.702812 3.030714 4.900741 3.682026 1.505845 2.683985 2.649171 2.573168 3.764052 0.000000 8.459402 8.108298 4.907027 3.025665 3.682693 2.683915 1.505722 2.648646 3.767140 2.571429 3.248612 0.000000 4.007800 4.008630 2.897335 2.888847 1.425174 3.722870 3.720852 4.148417 2.501100 2.497520 4.992220 4.989845 0.000000 4.537316 2.719494 4.001733 3.130825 2.429459 4.629443 4.399008 4.633141 3.570426 3.094743 6.032106 5.651894 1.393620 0.000000 2.719558 4.538399 3.079646 3.943366 2.432993 4.481012 4.702415 5.234046 3.110094 3.575743 5.489372 5.873196 1.393007 2.432141 0.000000 1.759960 4.001090 4.265796 4.915813 3.692203 5.826839 5.995907 6.469270 4.426469 4.760193 6.855343 7.161452 2.386265 2.777359 1.389397 0.000000 4.001155 1.760029 4.964763 4.297639 3.689702 5.940981 5.764087 6.006116 4.757507 4.413990 7.290048 6.980458 2.386731 1.388544 2.778374 2.379576 0.000000 2.717457 2.718065 5.104574 5.092997 4.214292 6.477145 6.473997 6.829211 5.136771 5.132164 7.676270 7.671541 2.789126 2.434183 2.434882 1.390551 1.391189 0.000000 8.975784 8.013331 4.326245 4.336506 3.923907 2.210260 2.210167 1.083754 3.442633 3.443216 2.806716 2.804744 5.231757 5.684093 6.298074 7.546600 7.055608 7.906914 0.000000 7.697571 6.258355 3.528236 3.546179 2.801383 2.259758 2.260201 1.083652 2.663813 2.667207 3.522341 3.521809 3.838563 4.049767 5.043949 6.143341 5.379118 6.317977 1.835264 0.000000 8.023492 8.979256 2.930970 5.712744 4.179938 2.145470 3.547840 3.125229 2.866934 4.521087 1.092537 4.273371 5.366019 6.381222 5.787966 7.092687 7.578837 7.918437 3.219523 3.802287 0.000000 8.863891 9.404519 4.076185 5.249662 4.436364 2.144160 2.870746 2.789828 3.489405 4.211968 1.090755 2.996182 5.819404 6.763900 6.429908 7.806236 8.078924 8.566376 2.548061 3.796869 1.768848 0.000000 7.523612 8.989393 3.183969 5.067322 3.869033 2.152237 3.134415 3.517839 2.850009 4.006549 1.092897 3.507231 5.085126 6.276323 5.343764 6.710171 7.459297 7.678147 3.784922 4.379235 1.773410 1.773607 0.000000 8.184990 8.387648 5.080165 3.172336 3.871584 3.133616 2.152345 3.517187 4.011250 2.849075 3.504140 1.092866 5.085167 5.895231 5.759332 7.041081 7.144139 7.676200 3.782214 4.379391 4.591244 3.363759 3.415443 0.000000 9.266299 9.002428 5.255520 4.072538 4.437162 2.871321 2.143872 2.787270 4.215525 3.487537 2.998767 1.090733 5.818223 6.516319 6.676787 8.007555 7.873985 8.563497 2.543302 3.793855 3.967246 2.399532 3.371659 1.773809 0.000000 8.957358 8.026612 5.715734 2.928889 4.178985 3.547966 2.145201 3.126096 4.522715 2.864784 4.274307 1.092545 5.360034 5.788710 6.365449 7.563131 7.089260 7.908162 3.219718 3.802708 5.255186 3.967128 4.594304 1.773315 1.768742 0.000000 5.618615 2.870130 4.389125 2.900238 2.654262 4.547041 4.127984 4.201191 3.768796 2.942187 6.029414 5.346276 2.155006 1.081364 3.410182 3.858672 2.157949 3.414961 5.179278 3.494402 6.407792 6.628449 6.427022 5.758952 6.179114 5.335971 0.000000 2.870059 5.619135 2.791163 4.302106 2.660683 4.280120 4.681035 5.307871 2.967668 3.781568 5.034605 5.748445 2.154394 3.410010 1.080815 2.158425 3.859124 3.414976 6.315231 5.315126 5.327640 6.015607 4.709102 5.503805 6.472675 6.387330 4.300776 0.000000 2.864302 2.865018 6.089865 6.078290 5.295531 7.551714 7.548440 7.888674 6.194693 6.190113 8.734427 8.729346 3.870366 3.413883 3.414535 2.158729 2.159313 1.081240 8.962670 7.339182 8.945885 9.637738 8.715923 8.713702 9.634570 8.934909 4.309077 4.309024 0.000000 C13H11Cl2NO2 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 0 273.0505999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;3;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4678,2.6326,.623;3.416,-2.648,-.6234;-1.2743,1.7753,-1.4613;-1.2715,-1.5801,1.656;-.9336,.0264,.0218;-3.1501,.4877,-.5965;-3.1488,-.6323,.4304;-3.4043,-.9441,-1.0343;-1.7203,.8804,-.7691;-1.72,-.8323,.8077;-4.201,1.5608,-.7041;-4.1993,-.8351,1.4898;.4915,.0177,.0177;1.1602,-1.17,-.2729;1.1829,1.1933,.3016;2.5716,1.1578,.2778;2.5487,-1.1585,-.267;3.2805,-.006,.0007;-4.4331,-1.1755,-1.2844;-2.651,-1.4699,-1.609;-4.1862,2.0074,-1.701;-5.1922,1.1383,-.5342;-4.0272,2.35,.0317;-4.0291,-.1684,2.3389;-5.1911,-.6349,1.0824;-4.1799,-1.8664,1.8501;.6071,-2.0714,-.4982;.6484,2.1031,.5353;4.3617,-.0149,-.0062; 0.5385818 0.2066775 0.1686950 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= 478 RedAO= T EigKep= 1.25D-06 NBF= 478 NBsUse= 477 1.00D-06 EigRej= 6.16D-07 NBFU= 477 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= 491 491 491 491 491 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1627.90198593364 -1627.90198593354 0.000000000095 -1627.90198593 2 1.622744146134e+03 -6.854244958824e+03 2.093768022914e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324119448 LenY= 11323872936 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. PT306.900S 2023-01-12T22:03:46.000 -101.56709 -101.56702 -19.13420 -19.13404 -14.38618 -10.31040 -10.31019 -10.25810 -10.25804 -10.24793 -10.21230 -10.21201 -10.20570 -10.20311 -10.20289 -10.19609 -10.16766 -10.16759 -9.48165 -9.48159 -7.24626 -7.24619 -7.23652 -7.23646 -7.23611 -7.23604 -1.09294 -1.07313 -0.98694 -0.92456 -0.90117 -0.88591 -0.83820 -0.77473 -0.75490 -0.75210 -0.71663 -0.69162 -0.67345 -0.62371 -0.61594 -0.58835 -0.56363 -0.53860 -0.51925 -0.51471 -0.49223 -0.47929 -0.47275 -0.46439 -0.45309 -0.44269 -0.44136 -0.42909 -0.42289 -0.42156 -0.40960 -0.39793 -0.39725 -0.39555 -0.39017 -0.38333 -0.37617 -0.34529 -0.33611 -0.32768 -0.32488 -0.31626 -0.30951 -0.29071 -0.28391 -0.26759 -0.26383 -0.05176 -0.04751 -0.03949 -0.01271 0.00053 0.00939 0.01384 0.01764 0.02497 0.03151 0.03302 0.04041 0.04359 0.04498 0.05385 0.05753 0.06119 0.06165 0.06646 0.07527 0.07748 0.08318 0.09007 0.09304 0.09633 0.09828 0.09919 0.10206 0.10682 0.11062 0.11564 0.11818 0.12230 0.12629 0.12898 0.13254 0.13445 0.13787 0.14282 0.14805 0.15002 0.15840 0.16070 0.16389 0.16775 0.16866 0.17387 0.17791 0.17875 0.18314 0.19024 0.19125 0.19739 0.19904 0.20058 0.20470 0.20831 0.21070 0.21714 0.22110 0.22523 0.22706 0.23386 0.23483 0.24537 0.24801 0.24913 0.25415 0.25692 0.26199 0.26451 0.26560 0.27047 0.27210 0.27502 0.27791 0.28386 0.28460 0.29300 0.29544 0.29747 0.30317 0.31111 0.31248 0.31884 0.32223 0.32412 0.33114 0.33584 0.33804 0.34187 0.34651 0.34749 0.35724 0.36675 0.37243 0.37504 0.38283 0.39598 0.40180 0.40925 0.41926 0.43094 0.43782 0.44272 0.45262 0.46025 0.46340 0.46606 0.47286 0.47786 0.48533 0.49823 0.49870 0.50635 0.51698 0.53125 0.54414 0.55215 0.56050 0.57663 0.58427 0.58847 0.59582 0.60234 0.60948 0.61398 0.62774 0.63197 0.63944 0.64482 0.65118 0.65698 0.65954 0.66429 0.66602 0.67362 0.67534 0.68354 0.68589 0.68703 0.69269 0.70099 0.70566 0.71092 0.71412 0.72596 0.73108 0.73761 0.75191 0.76332 0.77426 0.78498 0.79783 0.80890 0.83476 0.84023 0.84663 0.85060 0.85559 0.85754 0.86105 0.86267 0.86797 0.87619 0.87996 0.89155 0.89393 0.91832 0.93062 0.93969 0.94797 0.95278 0.96076 0.96649 0.97202 0.97442 0.98926 1.01422 1.02317 1.02657 1.04526 1.06412 1.07309 1.08501 1.09507 1.10570 1.12309 1.13955 1.16045 1.17540 1.18384 1.19156 1.20207 1.20722 1.21413 1.22990 1.24252 1.24514 1.24752 1.27534 1.29306 1.29832 1.31014 1.31752 1.32769 1.35830 1.39218 1.39823 1.41476 1.42428 1.47170 1.47735 1.48572 1.49132 1.50176 1.51963 1.52551 1.52768 1.54709 1.55737 1.56530 1.57428 1.57840 1.59179 1.60088 1.60279 1.61257 1.62546 1.63198 1.64044 1.65403 1.67126 1.68623 1.69578 1.69844 1.70695 1.72308 1.73509 1.74677 1.75530 1.76047 1.78250 1.78691 1.82223 1.83069 1.83412 1.84526 1.87543 1.88457 1.90188 1.91464 1.92061 1.95595 1.95885 1.96258 1.98239 1.98971 2.00982 2.01903 2.02814 2.03750 2.05461 2.06089 2.06513 2.08195 2.08851 2.10093 2.12307 2.16048 2.16922 2.18047 2.19316 2.22771 2.24281 2.24597 2.26063 2.27874 2.29016 2.30073 2.34378 2.35343 2.35743 2.41453 2.44560 2.45189 2.45709 2.48484 2.50331 2.52102 2.52755 2.54061 2.54731 2.55833 2.56117 2.56584 2.56616 2.59865 2.61228 2.62748 2.64125 2.64785 2.66330 2.66894 2.67811 2.68298 2.71219 2.73113 2.73738 2.74405 2.75346 2.75585 2.76870 2.78064 2.80928 2.82854 2.83607 2.84213 2.85603 2.86600 2.88445 2.89951 2.90829 2.91748 2.93237 2.93852 2.95127 2.96882 2.97146 3.02026 3.05649 3.07521 3.07656 3.15294 3.16152 3.17714 3.21841 3.22433 3.25169 3.33527 3.34265 3.35027 3.37005 3.42628 3.44264 3.50536 3.51254 3.53899 3.54212 3.60528 3.61100 3.69741 3.71872 3.76217 3.79278 3.80159 3.82050 3.82220 3.84348 3.88061 3.92986 3.98459 4.02370 4.10703 4.12814 4.18831 4.28264 4.45355 4.52809 4.82604 4.98301 5.01205 5.07295 5.10532 5.24465 5.27173 5.73005 5.80550 9.75915 9.78888 23.52459 23.82195 23.82655 23.85025 23.86353 23.88523 23.94044 23.97615 23.98220 24.03875 24.05013 24.05808 24.14389 25.81896 25.82672 26.08752 26.18145 26.60326 26.60343 35.55976 50.00222 50.05431 215.74810 215.78353 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.366970 0.378271 -0.391917 -0.393525 0.475179 0.498670 0.395256 -0.730286 -0.115661 -0.084913 -0.427141 -0.424483 -1.833320 -0.445237 -0.291228 0.932783 0.944405 -0.919615 0.208269 0.200652 0.176768 0.169858 0.175546 0.180192 0.170128 0.176647 0.197485 0.197186 0.213059 -0.00000 -5.9554 -0.6953 -0.7815 6.0465 -93.0415 -129.3184 -128.2094 1.3177 1.4422 12.4018 23.8149 -12.4619 -11.3530 1.3177 1.4422 12.4018 -112.2551 -3.0261 -3.3346 -10.2462 -4.7201 -4.9810 -0.9379 0.1679 0.2712 -16.7002 -5266.9678 -1902.0767 -654.9980 20.3467 23.6939 1.9417 53.4918 1.8689 35.4440 -1329.3522 -1088.7395 -453.2810 7.4884 1.7297 2.3780 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS APULGAR 2023-01-12T00:00:00.000 0 Wavefunction procymidone CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1627.9019859 RMSD=3.131e-09 Dipole=-2.3439851,0.2335277,0.3320935 Quadrupole=17.7118579,-11.7880489,-5.923809,-0.9287262,-1.0723865,8.7478404 PG=C01 [X(C13H11Cl2N1O2)] 0 3.3455903499 -2.5323031332 -0.9714600779 0 3.296752675 2.5233670419 0.9979343961 0 -1.404914153 -1.9624940895 1.1907626367 0 -1.3816591912 1.7942691548 -1.4288337915 0 -1.054232623 -0.0249300187 -0.0327462937 0 -3.2744321862 -0.5626333374 0.5053755436 0 -3.2663286323 0.6894127878 -0.3555183445 0 -3.5282706982 0.7947718908 1.1371799151 0 -1.8461076451 -0.9789483845 0.6279412458 0 -1.8354287073 0.9366943883 -0.6949888615 0 -4.3276663342 -1.6378061339 0.4577398314 0 -4.3114732792 1.0402411472 -1.3810862909 0 0.3708859321 -0.0202342976 -0.0211405403 0 1.0402118331 1.1138605662 0.4349387423 0 1.0616000687 -1.1464012052 -0.4628748717 0 2.450270796 -1.117825037 -0.4282175883 0 2.4286871326 1.1000593283 0.4337005925 0 3.1597839028 -0.00563584 0.0113934843 0 -4.5578708763 0.9915101825 1.4123885992 0 -2.7767786897 1.2337354091 1.7828368338 0 -4.3183170657 -2.2189519399 1.3828449107 0 -5.3173123418 -1.1935082396 0.3439519675 0 -4.1516526482 -2.3172736814 -0.379975986 0 -4.138394952 0.4978432607 -2.3139338745 0 -5.3055088159 0.7875307369 -1.0099682069 0 -4.2886115327 2.1115551883 -1.5942009624 0 0.4875648388 1.9764390118 0.7811877237 0 0.526678164 -2.0135958897 -0.8234194801 0 4.24093369 -0.0002971199 0.0242957827 Gaussian 16 12-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C13H11Cl2NO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 273.0505999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;3;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3456,-2.5323,-.9715;3.2968,2.5234,.9979;-1.4049,-1.9625,1.1908;-1.3817,1.7943,-1.4288;-1.0542,-.0249,-.0327;-3.2744,-.5626,.5054;-3.2663,.6894,-.3555;-3.5283,.7948,1.1372;-1.8461,-.9789,.6279;-1.8354,.9367,-.695;-4.3277,-1.6378,.4577;-4.3115,1.0402,-1.3811;.3709,-.0202,-.0211;1.0402,1.1139,.4349;1.0616,-1.1464,-.4629;2.4503,-1.1178,-.4282;2.4287,1.1001,.4337;3.1598,-.0056,.0114;-4.5579,.9915,1.4124;-2.7768,1.2337,1.7828;-4.3183,-2.219,1.3828;-5.3173,-1.1935,.344;-4.1517,-2.3173,-.38;-4.1384,.4978,-2.3139;-5.3055,.7875,-1.01;-4.2886,2.1116,-1.5942;.4876,1.9764,.7812;.5267,-2.0136,-.8234;4.2409,-.0003,.0243; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/procymidone/gaussian/water/CONF1/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 procymidone CONF1 water 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 496 A 478 A 478 770 496 73 73 1509.8515779927 29 29 29 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 -0.0320468057 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.425929 0.000000 5.250446 6.501216 0.000000 6.424586 5.320557 4.579967 0.000000 5.150393 5.146571 2.318212 2.316410 0.000000 7.062956 7.276433 2.434022 3.588697 2.346910 0.000000 7.380807 6.947608 3.590050 2.434069 2.346878 1.519481 0.000000 7.922484 7.041901 3.480521 3.491613 2.856834 1.518605 1.519165 0.000000 5.650197 6.233147 1.216052 3.483787 1.404893 1.492800 2.401593 2.497014 0.000000 6.241261 5.632300 3.485211 1.216499 1.404832 2.399914 1.491262 2.498539 2.328078 0.000000 7.856310 8.702812 3.030714 4.900741 3.682026 1.505845 2.683985 2.649171 2.573168 3.764052 0.000000 8.459402 8.108298 4.907027 3.025665 3.682693 2.683915 1.505722 2.648646 3.767140 2.571429 3.248612 0.000000 4.007800 4.008630 2.897335 2.888847 1.425174 3.722870 3.720852 4.148417 2.501100 2.497520 4.992220 4.989845 0.000000 4.537316 2.719494 4.001733 3.130825 2.429459 4.629443 4.399008 4.633141 3.570426 3.094743 6.032106 5.651894 1.393620 0.000000 2.719558 4.538399 3.079646 3.943366 2.432993 4.481012 4.702415 5.234046 3.110094 3.575743 5.489372 5.873196 1.393007 2.432141 0.000000 1.759960 4.001090 4.265796 4.915813 3.692203 5.826839 5.995907 6.469270 4.426469 4.760193 6.855343 7.161452 2.386265 2.777359 1.389397 0.000000 4.001155 1.760029 4.964763 4.297639 3.689702 5.940981 5.764087 6.006116 4.757507 4.413990 7.290048 6.980458 2.386731 1.388544 2.778374 2.379576 0.000000 2.717457 2.718065 5.104574 5.092997 4.214292 6.477145 6.473997 6.829211 5.136771 5.132164 7.676270 7.671541 2.789126 2.434183 2.434882 1.390551 1.391189 0.000000 8.975784 8.013331 4.326245 4.336506 3.923907 2.210260 2.210167 1.083754 3.442633 3.443216 2.806716 2.804744 5.231757 5.684093 6.298074 7.546600 7.055608 7.906914 0.000000 7.697571 6.258355 3.528236 3.546179 2.801383 2.259758 2.260201 1.083652 2.663813 2.667207 3.522341 3.521809 3.838563 4.049767 5.043949 6.143341 5.379118 6.317977 1.835264 0.000000 8.023492 8.979256 2.930970 5.712744 4.179938 2.145470 3.547840 3.125229 2.866934 4.521087 1.092537 4.273371 5.366019 6.381222 5.787966 7.092687 7.578837 7.918437 3.219523 3.802287 0.000000 8.863891 9.404519 4.076185 5.249662 4.436364 2.144160 2.870746 2.789828 3.489405 4.211968 1.090755 2.996182 5.819404 6.763900 6.429908 7.806236 8.078924 8.566376 2.548061 3.796869 1.768848 0.000000 7.523612 8.989393 3.183969 5.067322 3.869033 2.152237 3.134415 3.517839 2.850009 4.006549 1.092897 3.507231 5.085126 6.276323 5.343764 6.710171 7.459297 7.678147 3.784922 4.379235 1.773410 1.773607 0.000000 8.184990 8.387648 5.080165 3.172336 3.871584 3.133616 2.152345 3.517187 4.011250 2.849075 3.504140 1.092866 5.085167 5.895231 5.759332 7.041081 7.144139 7.676200 3.782214 4.379391 4.591244 3.363759 3.415443 0.000000 9.266299 9.002428 5.255520 4.072538 4.437162 2.871321 2.143872 2.787270 4.215525 3.487537 2.998767 1.090733 5.818223 6.516319 6.676787 8.007555 7.873985 8.563497 2.543302 3.793855 3.967246 2.399532 3.371659 1.773809 0.000000 8.957358 8.026612 5.715734 2.928889 4.178985 3.547966 2.145201 3.126096 4.522715 2.864784 4.274307 1.092545 5.360034 5.788710 6.365449 7.563131 7.089260 7.908162 3.219718 3.802708 5.255186 3.967128 4.594304 1.773315 1.768742 0.000000 5.618615 2.870130 4.389125 2.900238 2.654262 4.547041 4.127984 4.201191 3.768796 2.942187 6.029414 5.346276 2.155006 1.081364 3.410182 3.858672 2.157949 3.414961 5.179278 3.494402 6.407792 6.628449 6.427022 5.758952 6.179114 5.335971 0.000000 2.870059 5.619135 2.791163 4.302106 2.660683 4.280120 4.681035 5.307871 2.967668 3.781568 5.034605 5.748445 2.154394 3.410010 1.080815 2.158425 3.859124 3.414976 6.315231 5.315126 5.327640 6.015607 4.709102 5.503805 6.472675 6.387330 4.300776 0.000000 2.864302 2.865018 6.089865 6.078290 5.295531 7.551714 7.548440 7.888674 6.194693 6.190113 8.734427 8.729346 3.870366 3.413883 3.414535 2.158729 2.159313 1.081240 8.962670 7.339182 8.945885 9.637738 8.715923 8.713702 9.634570 8.934909 4.309077 4.309024 0.000000 C13H11Cl2NO2 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 0 273.0505999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;3;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4678,2.6326,.623;3.416,-2.648,-.6234;-1.2743,1.7753,-1.4613;-1.2715,-1.5801,1.656;-.9336,.0264,.0218;-3.1501,.4877,-.5965;-3.1488,-.6323,.4304;-3.4043,-.9441,-1.0343;-1.7203,.8804,-.7691;-1.72,-.8323,.8077;-4.201,1.5608,-.7041;-4.1993,-.8351,1.4898;.4915,.0177,.0177;1.1602,-1.17,-.2729;1.1829,1.1933,.3016;2.5716,1.1578,.2778;2.5487,-1.1585,-.267;3.2805,-.006,.0007;-4.4331,-1.1755,-1.2844;-2.651,-1.4699,-1.609;-4.1862,2.0074,-1.701;-5.1922,1.1383,-.5342;-4.0272,2.35,.0317;-4.0291,-.1684,2.3389;-5.1911,-.6349,1.0824;-4.1799,-1.8664,1.8501;.6071,-2.0714,-.4982;.6484,2.1031,.5353;4.3617,-.0149,-.0062; 0.5385818 0.2066775 0.1686950 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= 478 RedAO= T EigKep= 1.25D-06 NBF= 478 NBsUse= 477 1.00D-06 EigRej= 6.16D-07 NBFU= 477 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= 491 491 491 491 491 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1627.90198593364 -1627.90198593364 -0.000000000008 -1627.90198593 2 1.622744146134e+03 -6.854244958824e+03 2.093768022914e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324119448 LenY= 11323872936 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 4.9059 252.72 0.0117 0.000 71 74 0.31551 72 74 -0.13887 72 76 -0.34031 73 74 -0.20616 73 75 0.43848 -1627.72169762 2 Singlet-A 4.9254 251.72 0.0022 0.000 68 74 -0.10241 70 74 -0.13947 70 75 -0.10292 71 74 0.44439 71 75 0.14796 72 74 -0.24564 72 75 -0.12738 72 76 0.20086 73 74 0.28589 73 75 -0.16149 3 Singlet-A 4.9843 248.75 0.0015 0.000 70 74 0.29198 71 74 0.35046 72 74 0.33669 73 74 -0.30539 73 75 -0.21845 4 Singlet-A 5.1450 240.98 0.0073 0.000 72 74 0.43271 72 75 0.11976 73 74 0.46321 73 75 0.24071 5 Singlet-A 5.3635 231.16 0.0871 0.000 70 74 0.24556 70 75 0.14395 71 75 -0.12308 72 74 -0.26609 72 75 0.46267 73 74 0.16674 73 76 0.23710 6 Singlet-A 5.4197 228.77 0.0306 0.000 67 74 0.13710 70 74 -0.35602 70 75 -0.12502 71 75 0.30203 72 74 0.10490 72 75 0.36860 73 74 -0.14863 73 75 -0.11406 73 76 0.17550 7 Singlet-A 5.6352 220.02 0.0216 0.000 70 74 0.33423 71 74 -0.16609 71 75 0.54940 72 74 -0.12496 72 75 -0.10924 8 Singlet-A 5.7747 214.70 0.3875 0.000 70 74 0.10741 70 75 -0.23077 72 75 -0.17416 72 76 0.10659 73 76 0.47313 73 77 -0.36125 9 Singlet-A 5.8086 213.45 0.1337 0.000 70 75 -0.18339 72 76 0.10105 73 76 0.26197 73 77 0.58914 10 Singlet-A 5.8695 211.24 0.3055 0.000 69 76 -0.10547 70 74 0.10349 70 75 -0.17168 70 76 0.10133 71 76 0.12813 72 75 0.13696 72 76 0.45240 73 75 0.31652 73 76 -0.21193 PT9532.100S 2023-01-12T22:23:42.000 -101.56709 -101.56702 -19.13420 -19.13404 -14.38618 -10.31040 -10.31019 -10.25810 -10.25804 -10.24793 -10.21230 -10.21201 -10.20570 -10.20311 -10.20289 -10.19609 -10.16766 -10.16759 -9.48165 -9.48159 -7.24626 -7.24619 -7.23652 -7.23646 -7.23611 -7.23604 -1.09294 -1.07313 -0.98694 -0.92456 -0.90117 -0.88591 -0.83820 -0.77473 -0.75490 -0.75210 -0.71663 -0.69162 -0.67345 -0.62371 -0.61594 -0.58835 -0.56363 -0.53860 -0.51925 -0.51471 -0.49223 -0.47929 -0.47275 -0.46439 -0.45309 -0.44269 -0.44136 -0.42909 -0.42289 -0.42156 -0.40960 -0.39793 -0.39725 -0.39555 -0.39017 -0.38333 -0.37617 -0.34529 -0.33611 -0.32768 -0.32488 -0.31626 -0.30951 -0.29071 -0.28391 -0.26759 -0.26383 -0.05176 -0.04751 -0.03949 -0.01271 0.00053 0.00939 0.01384 0.01764 0.02497 0.03151 0.03302 0.04041 0.04359 0.04498 0.05385 0.05753 0.06119 0.06165 0.06646 0.07527 0.07748 0.08318 0.09007 0.09304 0.09633 0.09828 0.09919 0.10206 0.10682 0.11062 0.11564 0.11818 0.12230 0.12629 0.12898 0.13254 0.13445 0.13787 0.14282 0.14805 0.15002 0.15840 0.16070 0.16389 0.16775 0.16866 0.17387 0.17791 0.17875 0.18314 0.19024 0.19125 0.19739 0.19904 0.20058 0.20470 0.20831 0.21070 0.21714 0.22110 0.22523 0.22706 0.23386 0.23483 0.24537 0.24801 0.24913 0.25415 0.25692 0.26199 0.26451 0.26560 0.27047 0.27210 0.27502 0.27791 0.28386 0.28460 0.29300 0.29544 0.29747 0.30317 0.31111 0.31248 0.31884 0.32223 0.32412 0.33114 0.33584 0.33804 0.34187 0.34651 0.34749 0.35724 0.36675 0.37243 0.37504 0.38283 0.39598 0.40180 0.40925 0.41926 0.43094 0.43782 0.44272 0.45262 0.46025 0.46340 0.46606 0.47286 0.47786 0.48533 0.49823 0.49870 0.50635 0.51698 0.53125 0.54414 0.55215 0.56050 0.57663 0.58427 0.58847 0.59582 0.60234 0.60948 0.61398 0.62774 0.63197 0.63944 0.64482 0.65118 0.65698 0.65954 0.66429 0.66602 0.67362 0.67534 0.68354 0.68589 0.68703 0.69269 0.70099 0.70566 0.71092 0.71412 0.72596 0.73108 0.73761 0.75191 0.76332 0.77426 0.78498 0.79783 0.80890 0.83476 0.84023 0.84663 0.85060 0.85559 0.85754 0.86105 0.86267 0.86797 0.87619 0.87996 0.89155 0.89393 0.91832 0.93062 0.93969 0.94797 0.95278 0.96076 0.96649 0.97202 0.97442 0.98926 1.01422 1.02317 1.02657 1.04526 1.06412 1.07309 1.08501 1.09507 1.10570 1.12309 1.13955 1.16045 1.17540 1.18384 1.19156 1.20207 1.20722 1.21413 1.22990 1.24252 1.24514 1.24752 1.27534 1.29306 1.29832 1.31014 1.31752 1.32769 1.35830 1.39218 1.39823 1.41476 1.42428 1.47170 1.47735 1.48572 1.49132 1.50176 1.51963 1.52551 1.52768 1.54709 1.55737 1.56530 1.57428 1.57840 1.59179 1.60088 1.60279 1.61257 1.62546 1.63198 1.64044 1.65403 1.67126 1.68623 1.69578 1.69844 1.70695 1.72308 1.73509 1.74677 1.75530 1.76047 1.78250 1.78691 1.82223 1.83069 1.83412 1.84526 1.87543 1.88457 1.90188 1.91464 1.92061 1.95595 1.95885 1.96258 1.98239 1.98971 2.00982 2.01903 2.02814 2.03750 2.05461 2.06089 2.06513 2.08195 2.08851 2.10093 2.12307 2.16048 2.16922 2.18047 2.19316 2.22771 2.24281 2.24597 2.26063 2.27874 2.29016 2.30073 2.34378 2.35343 2.35743 2.41453 2.44560 2.45189 2.45709 2.48484 2.50331 2.52102 2.52755 2.54061 2.54731 2.55833 2.56117 2.56584 2.56616 2.59865 2.61228 2.62748 2.64125 2.64785 2.66330 2.66894 2.67811 2.68298 2.71219 2.73113 2.73738 2.74405 2.75346 2.75585 2.76870 2.78064 2.80928 2.82854 2.83607 2.84213 2.85603 2.86600 2.88445 2.89951 2.90829 2.91748 2.93237 2.93852 2.95127 2.96882 2.97146 3.02026 3.05649 3.07521 3.07656 3.15294 3.16152 3.17714 3.21841 3.22433 3.25169 3.33527 3.34265 3.35027 3.37005 3.42628 3.44264 3.50536 3.51254 3.53899 3.54212 3.60528 3.61100 3.69741 3.71872 3.76217 3.79278 3.80159 3.82050 3.82220 3.84348 3.88061 3.92986 3.98459 4.02370 4.10703 4.12814 4.18831 4.28264 4.45355 4.52809 4.82604 4.98301 5.01205 5.07295 5.10532 5.24465 5.27173 5.73005 5.80550 9.75915 9.78888 23.52459 23.82195 23.82655 23.85025 23.86353 23.88523 23.94044 23.97615 23.98220 24.03875 24.05013 24.05808 24.14389 25.81896 25.82672 26.08752 26.18145 26.60326 26.60343 35.55976 50.00222 50.05431 215.74810 215.78353 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.366970 0.378271 -0.391917 -0.393525 0.475179 0.498670 0.395256 -0.730286 -0.115661 -0.084913 -0.427141 -0.424483 -1.833320 -0.445237 -0.291228 0.932783 0.944405 -0.919615 0.208269 0.200652 0.176768 0.169858 0.175546 0.180192 0.170128 0.176647 0.197485 0.197186 0.213059 -0.00000 -5.9554 -0.6953 -0.7815 6.0465 -93.0415 -129.3184 -128.2094 1.3177 1.4422 12.4018 23.8149 -12.4619 -11.3530 1.3177 1.4422 12.4018 -112.2551 -3.0261 -3.3346 -10.2462 -4.7201 -4.9810 -0.9379 0.1679 0.2712 -16.7002 -5266.9678 -1902.0767 -654.9980 20.3467 23.6939 1.9417 53.4918 1.8689 35.4440 -1329.3522 -1088.7395 -453.2810 7.4884 1.7297 2.3780 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS APULGAR 2023-01-12T00:00:00.000 0 Electronic spectrum procymidone CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1627.9019859 RMSD=3.174e-09 PG=C01 [X(C13H11Cl2N1O2)] 0 3.3455903499 -2.5323031332 -0.9714600779 0 3.296752675 2.5233670419 0.9979343961 0 -1.404914153 -1.9624940895 1.1907626367 0 -1.3816591912 1.7942691548 -1.4288337915 0 -1.054232623 -0.0249300187 -0.0327462937 0 -3.2744321862 -0.5626333374 0.5053755436 0 -3.2663286323 0.6894127878 -0.3555183445 0 -3.5282706982 0.7947718908 1.1371799151 0 -1.8461076451 -0.9789483845 0.6279412458 0 -1.8354287073 0.9366943883 -0.6949888615 0 -4.3276663342 -1.6378061339 0.4577398314 0 -4.3114732792 1.0402411472 -1.3810862909 0 0.3708859321 -0.0202342976 -0.0211405403 0 1.0402118331 1.1138605662 0.4349387423 0 1.0616000687 -1.1464012052 -0.4628748717 0 2.450270796 -1.117825037 -0.4282175883 0 2.4286871326 1.1000593283 0.4337005925 0 3.1597839028 -0.00563584 0.0113934843 0 -4.5578708763 0.9915101825 1.4123885992 0 -2.7767786897 1.2337354091 1.7828368338 0 -4.3183170657 -2.2189519399 1.3828449107 0 -5.3173123418 -1.1935082396 0.3439519675 0 -4.1516526482 -2.3172736814 -0.379975986 0 -4.138394952 0.4978432607 -2.3139338745 0 -5.3055088159 0.7875307369 -1.0099682069 0 -4.2886115327 2.1115551883 -1.5942009624 0 0.4875648388 1.9764390118 0.7811877237 0 0.526678164 -2.0135958897 -0.8234194801 0 4.24093369 -0.0002971199 0.0242957827 Gaussian 16 12-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C13H11Cl2NO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 273.0505999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;3;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3456,-2.5323,-.9715;3.2968,2.5234,.9979;-1.4049,-1.9625,1.1908;-1.3817,1.7943,-1.4288;-1.0542,-.0249,-.0327;-3.2744,-.5626,.5054;-3.2663,.6894,-.3555;-3.5283,.7948,1.1372;-1.8461,-.9789,.6279;-1.8354,.9367,-.695;-4.3277,-1.6378,.4577;-4.3115,1.0402,-1.3811;.3709,-.0202,-.0211;1.0402,1.1139,.4349;1.0616,-1.1464,-.4629;2.4503,-1.1178,-.4282;2.4287,1.1001,.4337;3.1598,-.0056,.0114;-4.5579,.9915,1.4124;-2.7768,1.2337,1.7828;-4.3183,-2.219,1.3828;-5.3173,-1.1935,.344;-4.1517,-2.3173,-.38;-4.1384,.4978,-2.3139;-5.3055,.7875,-1.01;-4.2886,2.1116,-1.5942;.4876,1.9764,.7812;.5267,-2.0136,-.8234;4.2409,-.0003,.0243; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/procymidone/gaussian/water/CONF1/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point procymidone CONF1 water 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 925 A 817 A 817 1199 925 73 73 1509.8515779927 29 29 29 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 -0.0320468057 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.425929 0.000000 5.250446 6.501216 0.000000 6.424586 5.320557 4.579967 0.000000 5.150393 5.146571 2.318212 2.316410 0.000000 7.062956 7.276433 2.434022 3.588697 2.346910 0.000000 7.380807 6.947608 3.590050 2.434069 2.346878 1.519481 0.000000 7.922484 7.041901 3.480521 3.491613 2.856834 1.518605 1.519165 0.000000 5.650197 6.233147 1.216052 3.483787 1.404893 1.492800 2.401593 2.497014 0.000000 6.241261 5.632300 3.485211 1.216499 1.404832 2.399914 1.491262 2.498539 2.328078 0.000000 7.856310 8.702812 3.030714 4.900741 3.682026 1.505845 2.683985 2.649171 2.573168 3.764052 0.000000 8.459402 8.108298 4.907027 3.025665 3.682693 2.683915 1.505722 2.648646 3.767140 2.571429 3.248612 0.000000 4.007800 4.008630 2.897335 2.888847 1.425174 3.722870 3.720852 4.148417 2.501100 2.497520 4.992220 4.989845 0.000000 4.537316 2.719494 4.001733 3.130825 2.429459 4.629443 4.399008 4.633141 3.570426 3.094743 6.032106 5.651894 1.393620 0.000000 2.719558 4.538399 3.079646 3.943366 2.432993 4.481012 4.702415 5.234046 3.110094 3.575743 5.489372 5.873196 1.393007 2.432141 0.000000 1.759960 4.001090 4.265796 4.915813 3.692203 5.826839 5.995907 6.469270 4.426469 4.760193 6.855343 7.161452 2.386265 2.777359 1.389397 0.000000 4.001155 1.760029 4.964763 4.297639 3.689702 5.940981 5.764087 6.006116 4.757507 4.413990 7.290048 6.980458 2.386731 1.388544 2.778374 2.379576 0.000000 2.717457 2.718065 5.104574 5.092997 4.214292 6.477145 6.473997 6.829211 5.136771 5.132164 7.676270 7.671541 2.789126 2.434183 2.434882 1.390551 1.391189 0.000000 8.975784 8.013331 4.326245 4.336506 3.923907 2.210260 2.210167 1.083754 3.442633 3.443216 2.806716 2.804744 5.231757 5.684093 6.298074 7.546600 7.055608 7.906914 0.000000 7.697571 6.258355 3.528236 3.546179 2.801383 2.259758 2.260201 1.083652 2.663813 2.667207 3.522341 3.521809 3.838563 4.049767 5.043949 6.143341 5.379118 6.317977 1.835264 0.000000 8.023492 8.979256 2.930970 5.712744 4.179938 2.145470 3.547840 3.125229 2.866934 4.521087 1.092537 4.273371 5.366019 6.381222 5.787966 7.092687 7.578837 7.918437 3.219523 3.802287 0.000000 8.863891 9.404519 4.076185 5.249662 4.436364 2.144160 2.870746 2.789828 3.489405 4.211968 1.090755 2.996182 5.819404 6.763900 6.429908 7.806236 8.078924 8.566376 2.548061 3.796869 1.768848 0.000000 7.523612 8.989393 3.183969 5.067322 3.869033 2.152237 3.134415 3.517839 2.850009 4.006549 1.092897 3.507231 5.085126 6.276323 5.343764 6.710171 7.459297 7.678147 3.784922 4.379235 1.773410 1.773607 0.000000 8.184990 8.387648 5.080165 3.172336 3.871584 3.133616 2.152345 3.517187 4.011250 2.849075 3.504140 1.092866 5.085167 5.895231 5.759332 7.041081 7.144139 7.676200 3.782214 4.379391 4.591244 3.363759 3.415443 0.000000 9.266299 9.002428 5.255520 4.072538 4.437162 2.871321 2.143872 2.787270 4.215525 3.487537 2.998767 1.090733 5.818223 6.516319 6.676787 8.007555 7.873985 8.563497 2.543302 3.793855 3.967246 2.399532 3.371659 1.773809 0.000000 8.957358 8.026612 5.715734 2.928889 4.178985 3.547966 2.145201 3.126096 4.522715 2.864784 4.274307 1.092545 5.360034 5.788710 6.365449 7.563131 7.089260 7.908162 3.219718 3.802708 5.255186 3.967128 4.594304 1.773315 1.768742 0.000000 5.618615 2.870130 4.389125 2.900238 2.654262 4.547041 4.127984 4.201191 3.768796 2.942187 6.029414 5.346276 2.155006 1.081364 3.410182 3.858672 2.157949 3.414961 5.179278 3.494402 6.407792 6.628449 6.427022 5.758952 6.179114 5.335971 0.000000 2.870059 5.619135 2.791163 4.302106 2.660683 4.280120 4.681035 5.307871 2.967668 3.781568 5.034605 5.748445 2.154394 3.410010 1.080815 2.158425 3.859124 3.414976 6.315231 5.315126 5.327640 6.015607 4.709102 5.503805 6.472675 6.387330 4.300776 0.000000 2.864302 2.865018 6.089865 6.078290 5.295531 7.551714 7.548440 7.888674 6.194693 6.190113 8.734427 8.729346 3.870366 3.413883 3.414535 2.158729 2.159313 1.081240 8.962670 7.339182 8.945885 9.637738 8.715923 8.713702 9.634570 8.934909 4.309077 4.309024 0.000000 C13H11Cl2NO2 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 0 273.0505999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;3;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4678,2.6326,.623;3.416,-2.648,-.6234;-1.2743,1.7753,-1.4613;-1.2715,-1.5801,1.656;-.9336,.0264,.0218;-3.1501,.4877,-.5965;-3.1488,-.6323,.4304;-3.4043,-.9441,-1.0343;-1.7203,.8804,-.7691;-1.72,-.8323,.8077;-4.201,1.5608,-.7041;-4.1993,-.8351,1.4898;.4915,.0177,.0177;1.1602,-1.17,-.2729;1.1829,1.1933,.3016;2.5716,1.1578,.2778;2.5487,-1.1585,-.267;3.2805,-.006,.0007;-4.4331,-1.1755,-1.2844;-2.651,-1.4699,-1.609;-4.1862,2.0074,-1.701;-5.1922,1.1383,-.5342;-4.0272,2.35,.0317;-4.0291,-.1684,2.3389;-5.1911,-.6349,1.0824;-4.1799,-1.8664,1.8501;.6071,-2.0714,-.4982;.6484,2.1031,.5353;4.3617,-.0149,-.0062; 0.5385818 0.2066775 0.1686950 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= 817 RedAO= T EigKep= 1.09D-06 NBF= 817 NBsUse= 815 1.00D-06 EigRej= 7.70D-07 NBFU= 815 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= 914 914 914 914 914 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1627.90517866190 -1627.96008703607 -0.054908374176 -1627.96001152981 0.000075506258 -1627.96041599471 -0.000404464894 -1627.96046071348 -0.000044718775 -1627.96046362361 -0.000002910124 -1627.96046430326 -0.000000679654 -1627.96046432742 -0.000000024155 -1627.96046433484 -0.000000007420 -1627.96046433504 -0.000000000203 -1627.96046433495 0.000000000089 -1627.96046433500 -0.000000000053 -1627.96046433506 -0.000000000056 -1627.96046434 13 1.622505778622e+03 -6.854372821536e+03 2.094075774737e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322893820 LenY= 11322037270 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. PT8746.200S 2023-01-12T22:41:58.000 -101.56496 -101.56490 -19.13261 -19.13244 -14.38426 -10.30723 -10.30701 -10.25590 -10.25584 -10.24559 -10.21071 -10.21042 -10.20348 -10.20109 -10.20085 -10.19466 -10.16637 -10.16628 -9.47968 -9.47962 -7.24356 -7.24349 -7.23494 -7.23488 -7.23452 -7.23446 -1.08901 -1.06901 -0.98372 -0.92147 -0.89859 -0.88254 -0.83554 -0.77225 -0.75269 -0.75099 -0.71563 -0.68928 -0.67117 -0.62165 -0.61405 -0.58639 -0.56208 -0.53674 -0.51697 -0.51274 -0.49059 -0.47778 -0.47109 -0.46212 -0.45087 -0.44150 -0.44037 -0.42837 -0.42210 -0.42049 -0.40773 -0.39734 -0.39608 -0.39367 -0.38945 -0.38260 -0.37566 -0.34455 -0.33522 -0.32676 -0.32373 -0.31561 -0.30865 -0.29006 -0.28300 -0.26673 -0.26298 -0.05066 -0.04749 -0.04051 -0.01486 0.00010 0.00902 0.01247 0.01677 0.02353 0.02990 0.03163 0.03845 0.04245 0.04405 0.05199 0.05565 0.05941 0.05988 0.06521 0.07360 0.07609 0.08137 0.08802 0.09073 0.09411 0.09580 0.09751 0.09995 0.10346 0.10733 0.11259 0.11567 0.12023 0.12450 0.12624 0.12981 0.13149 0.13417 0.13815 0.14376 0.14634 0.15454 0.15622 0.16004 0.16314 0.16410 0.16911 0.17128 0.17554 0.17772 0.18435 0.18536 0.19236 0.19424 0.19667 0.19879 0.20199 0.20535 0.20998 0.21344 0.21688 0.22029 0.22449 0.22612 0.23729 0.23851 0.24194 0.24638 0.24872 0.25078 0.25546 0.25664 0.26034 0.26257 0.26602 0.26852 0.26963 0.27578 0.27669 0.28310 0.28707 0.28901 0.29374 0.29836 0.30118 0.30447 0.30593 0.30649 0.31504 0.31765 0.32427 0.32627 0.32711 0.33132 0.33385 0.33767 0.34123 0.34378 0.35149 0.35626 0.35720 0.35941 0.36358 0.36574 0.37115 0.37747 0.38469 0.39008 0.39126 0.40186 0.40706 0.41289 0.41729 0.41851 0.42172 0.42663 0.42881 0.43558 0.44406 0.44679 0.45119 0.45680 0.46107 0.46475 0.47424 0.47957 0.48570 0.49268 0.50086 0.50503 0.51491 0.51676 0.52275 0.52644 0.53373 0.53590 0.54123 0.54418 0.54833 0.55335 0.55770 0.56240 0.56359 0.56996 0.57289 0.57431 0.57778 0.58043 0.58802 0.59162 0.59592 0.59876 0.60284 0.60810 0.61261 0.61559 0.61814 0.62490 0.63253 0.63598 0.63981 0.64259 0.65062 0.65556 0.66021 0.66930 0.67352 0.67915 0.68675 0.68819 0.69418 0.69729 0.70988 0.71713 0.72457 0.72638 0.73243 0.74191 0.74654 0.75185 0.75481 0.75533 0.76756 0.77948 0.78667 0.79062 0.79882 0.80520 0.81154 0.81217 0.82014 0.82711 0.83564 0.84374 0.85208 0.85953 0.86889 0.87510 0.88436 0.89736 0.90136 0.91303 0.91727 0.93094 0.93523 0.94474 0.95542 0.96166 0.96443 0.97335 0.97440 0.98795 0.99488 0.99920 1.00518 1.02047 1.03351 1.03832 1.03986 1.05123 1.05583 1.06090 1.06911 1.07234 1.07841 1.08886 1.09799 1.09937 1.10774 1.11081 1.11278 1.11911 1.12169 1.12973 1.13056 1.13795 1.14202 1.14877 1.15247 1.15624 1.15970 1.16401 1.16874 1.17731 1.18171 1.18719 1.18985 1.19768 1.20584 1.21042 1.21113 1.22086 1.22470 1.23499 1.23733 1.24645 1.25017 1.25410 1.26341 1.26928 1.27797 1.28723 1.29141 1.29444 1.29741 1.30361 1.31121 1.31331 1.31668 1.32218 1.32658 1.33477 1.34795 1.35039 1.35938 1.36010 1.37340 1.39481 1.39830 1.40156 1.40950 1.41335 1.41431 1.42016 1.42402 1.43111 1.44562 1.44834 1.45247 1.45811 1.46627 1.47104 1.47638 1.48886 1.50008 1.50413 1.51342 1.52372 1.52442 1.53325 1.53826 1.54250 1.56123 1.56838 1.57401 1.58211 1.58898 1.59613 1.59954 1.60559 1.61936 1.63177 1.64064 1.65914 1.66547 1.67498 1.69441 1.69912 1.70806 1.71503 1.73891 1.74638 1.75189 1.76201 1.77637 1.78037 1.78558 1.79948 1.81132 1.81634 1.82747 1.84970 1.85613 1.87083 1.88393 1.89599 1.91105 1.91261 1.91932 1.93003 1.95055 1.95944 1.96486 1.97794 1.98961 2.00195 2.02294 2.03387 2.04347 2.04985 2.06100 2.06708 2.07692 2.08488 2.10163 2.10635 2.11164 2.11673 2.13134 2.13401 2.14065 2.14919 2.17204 2.17915 2.18641 2.19781 2.20241 2.20642 2.21201 2.22037 2.22599 2.24339 2.26291 2.26566 2.27434 2.27698 2.30898 2.31544 2.32228 2.32360 2.34323 2.36058 2.36383 2.36775 2.38246 2.39192 2.40662 2.41178 2.41678 2.43237 2.44098 2.48413 2.48654 2.49544 2.49974 2.51263 2.54666 2.56138 2.57038 2.58233 2.60124 2.61123 2.62945 2.65235 2.70048 2.72753 2.76154 2.76759 2.79156 2.79914 2.80589 2.80764 2.82087 2.82324 2.82728 2.83001 2.83702 2.84732 2.85476 2.86394 2.87061 2.89226 2.90244 2.90474 2.91361 2.92900 2.94162 2.94493 2.94741 2.95555 2.97088 2.97742 2.98226 2.98590 2.99615 3.00293 3.00825 3.03511 3.03983 3.04415 3.05265 3.06317 3.08041 3.09119 3.10518 3.12018 3.12353 3.14395 3.16150 3.16571 3.17456 3.19849 3.20383 3.21485 3.22058 3.22740 3.23644 3.25107 3.26087 3.26835 3.27320 3.29411 3.30145 3.30601 3.31643 3.32578 3.33483 3.35345 3.35765 3.36720 3.39170 3.40412 3.41128 3.42064 3.43433 3.44502 3.46631 3.47148 3.48722 3.49824 3.50592 3.51305 3.51859 3.52950 3.54024 3.55333 3.57408 3.59159 3.61030 3.61646 3.62130 3.62857 3.63878 3.64043 3.64915 3.66932 3.67917 3.69231 3.70346 3.71199 3.71868 3.72872 3.75629 3.75788 3.77205 3.78995 3.80055 3.82776 3.83775 3.83987 3.85084 3.85875 3.86795 3.87687 3.91687 3.94498 3.96552 3.97673 3.99507 4.00141 4.01662 4.03154 4.07615 4.09872 4.11441 4.11565 4.13746 4.16941 4.18516 4.18786 4.20983 4.24172 4.26052 4.26719 4.27896 4.28959 4.29787 4.31336 4.32873 4.33182 4.34143 4.34454 4.35207 4.36063 4.36862 4.37698 4.38286 4.38986 4.42609 4.44481 4.44982 4.45452 4.46470 4.47954 4.49264 4.50408 4.51208 4.52360 4.53710 4.55604 4.57967 4.58696 4.59605 4.62705 4.64390 4.65902 4.67353 4.68765 4.69439 4.72095 4.72676 4.75276 4.79395 4.83783 4.87238 4.88311 4.90217 4.92909 4.98139 5.02832 5.04031 5.04689 5.07348 5.09089 5.10013 5.11497 5.11541 5.14149 5.15022 5.15920 5.19004 5.19225 5.20508 5.22204 5.25469 5.25978 5.26455 5.27151 5.33624 5.38336 5.41121 5.42069 5.46840 5.50333 5.52270 5.55297 5.59298 5.63266 5.65071 5.66769 5.67677 5.70046 5.71105 5.71832 5.75950 5.77426 5.80517 5.81435 5.81964 5.83157 5.84776 5.86237 5.91150 5.92312 5.97123 5.97826 5.99176 6.12501 6.27517 6.31280 6.34629 6.55469 6.68998 6.82451 6.83353 6.90691 7.10214 7.11111 7.13814 7.14514 7.20309 7.21195 7.26733 7.27108 7.27693 7.28695 7.28909 7.29972 7.30483 7.31805 7.32259 7.36030 7.37346 7.39011 7.42419 7.42642 7.42868 7.44447 7.45606 7.52256 7.53460 7.54594 7.58182 7.60713 7.62614 7.65045 7.66064 7.66705 7.72201 7.77242 7.78090 7.83894 7.84198 7.84551 7.88101 7.91414 7.91906 7.92461 7.94337 7.95655 7.99652 8.04012 8.04702 8.07769 8.13302 8.13804 8.16884 8.21260 8.25268 8.25428 8.30599 8.34615 8.39188 8.41014 8.43081 8.57289 8.70883 8.76051 8.90149 9.07962 9.34246 10.02186 10.02264 10.55361 10.65119 10.91029 11.39228 11.46500 14.40715 14.41117 14.45122 14.46967 14.67007 14.67529 14.83785 14.84035 15.06142 15.08454 24.04700 24.40039 24.42370 24.50441 24.69083 24.75834 24.91856 24.97477 25.12343 25.17755 25.37777 25.39046 25.78371 26.01368 26.06413 26.98956 27.20296 28.09658 28.21817 36.13380 50.45750 50.46295 216.02146 216.03779 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.348855 -0.346990 -0.866567 -0.863968 -0.650641 0.091465 -0.016031 -0.391123 0.742108 0.865833 -0.281702 -0.311002 0.294091 -0.879477 -0.863069 1.753387 1.741053 -1.536626 0.169165 0.179927 0.166486 0.157822 0.166909 0.170042 0.158559 0.166945 0.177450 0.175278 0.179530 -0.00000 -5.9191 -0.6940 -0.7849 6.0111 -93.2770 -129.0803 -127.6904 1.3470 1.4877 12.2797 23.4056 -12.3978 -11.0078 1.3470 1.4877 12.2797 -110.3681 -3.1289 -3.4360 -10.3094 -4.9266 -5.2150 -0.3446 0.2381 0.3165 -17.0299 -5271.3049 -1900.2694 -652.8817 21.1576 24.7403 2.6387 52.1463 2.5936 35.3810 -1329.8945 -1086.5346 -451.9916 7.5298 1.6171 2.1204 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS APULGAR 2023-01-12T00:00:00.000 0 Single Point procymidone CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1627.9604643 RMSD=1.858e-09 Dipole=-2.3297273,0.232832,0.3334251 Quadrupole=17.4077922,-11.7111875,-5.6966048,-0.9441393,-1.1116132,8.631829 PG=C01 [X(C13H11Cl2N1O2)] 0 3.3455903499 -2.5323031332 -0.9714600779 0 3.296752675 2.5233670419 0.9979343961 0 -1.404914153 -1.9624940895 1.1907626367 0 -1.3816591912 1.7942691548 -1.4288337915 0 -1.054232623 -0.0249300187 -0.0327462937 0 -3.2744321862 -0.5626333374 0.5053755436 0 -3.2663286323 0.6894127878 -0.3555183445 0 -3.5282706982 0.7947718908 1.1371799151 0 -1.8461076451 -0.9789483845 0.6279412458 0 -1.8354287073 0.9366943883 -0.6949888615 0 -4.3276663342 -1.6378061339 0.4577398314 0 -4.3114732792 1.0402411472 -1.3810862909 0 0.3708859321 -0.0202342976 -0.0211405403 0 1.0402118331 1.1138605662 0.4349387423 0 1.0616000687 -1.1464012052 -0.4628748717 0 2.450270796 -1.117825037 -0.4282175883 0 2.4286871326 1.1000593283 0.4337005925 0 3.1597839028 -0.00563584 0.0113934843 0 -4.5578708763 0.9915101825 1.4123885992 0 -2.7767786897 1.2337354091 1.7828368338 0 -4.3183170657 -2.2189519399 1.3828449107 0 -5.3173123418 -1.1935082396 0.3439519675 0 -4.1516526482 -2.3172736814 -0.379975986 0 -4.138394952 0.4978432607 -2.3139338745 0 -5.3055088159 0.7875307369 -1.0099682069 0 -4.2886115327 2.1115551883 -1.5942009624 0 0.4875648388 1.9764390118 0.7811877237 0 0.526678164 -2.0135958897 -0.8234194801 0 4.24093369 -0.0002971199 0.0242957827