Gaussian 16 GINC-BELVIS24 PAULAPLA Optimization triadimenol_RR CONF26 water EM64L-G16RevC.01 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 78 78 556 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C14H18ClN3O2)] C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 277.6216999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.6565,.0732,.405;2.5104,-1.2785,-1.5526;.0218,-1.0864,-.4679;1.1169,.9414,-.1051;1.3918,1.3557,-1.3488;1.1469,3.1092,.0249;3.6362,-.8031,.5912;2.3475,-1.2272,-.1566;1.0697,-.4651,.2278;4.2158,.5369,.1309;3.3769,-.756,2.0979;4.6822,-1.8892,.3165;.9753,1.999,.6981;-1.2723,-.7639,-.1966;1.4002,2.6565,-1.2184;-2.2046,-1.1913,-1.138;-1.7004,-.0802,.9342;-3.5517,-.9422,-.9534;-3.0531,.1774,1.116;-3.97,-.2515,.1746;2.1433,-2.256,.1605;.9266,-.5292,1.3093;4.3832,.5706,-.9466;3.6065,1.3961,.4107;5.189,.6868,.6023;4.3198,-.6472,2.636;2.9012,-1.6718,2.4566;2.7496,.0868,2.395;4.3315,-2.8745,.6335;5.6016,-1.6762,.865;4.938,-1.9498,-.7417;2.504,-.3756,-1.9004;.7605,1.9202,1.7522;1.5942,3.3067,-2.0563;-1.8729,-1.7263,-2.018;-1.0201,.249,1.7061;-4.2654,-1.2814,-1.6913;-3.3749,.7125,1.9984; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615713/Gau-26581.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615713/" chk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF26/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 triadimenol_RR CONF26 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 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7328 1.4064 0.9676 1.4029 1.3609 1.3394 1.4461 1.3356 1.3073 1.3096 1.3472 1.5491 1.5309 1.5296 1.5327 1.5367 1.0958 1.0927 1.0909 1.09 1.0917 1.0911 1.0926 1.0919 1.0929 1.0915 1.0903 1.0786 1.3922 1.3891 1.0782 1.3823 1.0819 1.3889 1.0803 1.3872 1.0811 1.3823 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.7804 120.429 121.426 109.5821 128.9213 102.506 102.3639 114.1713 110.0589 106.6939 109.4762 107.9317 108.3034 113.1284 111.2703 105.9394 115.7967 105.8011 103.7853 109.9328 106.1049 111.5285 113.4285 106.8091 109.1135 112.4657 113.6502 109.1442 108.3582 106.5917 106.2143 110.0208 111.8002 112.9015 107.3358 106.5847 107.9118 111.581 110.2737 111.9272 107.4833 107.8592 107.5189 110.3852 123.433 126.1786 115.4206 124.8881 119.6812 115.1627 121.5747 123.2623 120.4622 119.7658 119.7713 119.8694 122.5147 117.6019 119.4828 119.7051 120.8109 119.9532 119.2466 120.8002 119.6593 119.7921 120.5486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 -76.5253 55.8573 168.0121 -66.2721 170.7085 52.0051 165.5444 -15.627 -177.1693 0.0329 -64.3008 54.3018 174.5465 119.088 -122.3095 -2.0648 0.0546 -179.3241 176.9857 -2.3929 -0.1116 -179.9057 -0.1131 179.2445 0.1436 179.9338 55.8282 -74.3064 171.3733 179.3969 49.2623 -65.058 -63.31 166.5554 52.2351 -53.8605 69.7237 -171.9362 -177.7428 -54.1586 64.1815 64.5755 -171.8403 -53.5002 169.1683 50.0046 -71.9033 -64.5686 176.2677 54.3599 52.8801 -66.2836 171.8086 -57.4375 -176.8124 63.5428 179.4452 60.0702 -59.5746 61.0105 -58.3644 -178.0092 54.297 -66.4895 174.5816 -174.683 64.5305 -54.3984 -59.2155 179.998 61.0691 178.7699 -0.9414 -0.1242 -179.8355 -179.0493 -0.4433 -0.267 178.3389 0.5219 -179.8733 -179.7668 -0.162 0.2567 -179.8438 -178.4168 1.4827 179.5674 -0.5335 -0.0329 179.8662 -179.9557 0.1453 0.1464 -179.7526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 576 A 556 A 881 576 1735.8802466360 38 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= 556 RedAO= T EigKep= 1.07D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 7.11D-07 NBFU= 555 Berny optimization. local minimum Step number 24 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00308 0.00352 0.00403 0.00498 0.00741 0.01123 0.01395 0.01990 0.02140 0.02218 0.02226 0.02257 0.02267 0.02276 0.02287 0.02293 0.02306 0.02631 0.02649 0.04031 0.04566 0.04816 0.05129 0.05245 0.05329 0.05428 0.05460 0.05476 0.05606 0.05670 0.05708 0.05895 0.06881 0.07007 0.07316 0.07903 0.09287 0.14846 0.15092 0.15634 0.15924 0.15958 0.15995 0.15998 0.16000 0.16000 0.16002 0.16005 0.16015 0.16031 0.16088 0.16131 0.16163 0.16832 0.17594 0.18992 0.19572 0.20612 0.22029 0.23151 0.23417 0.24199 0.24758 0.24995 0.25405 0.26880 0.28797 0.29255 0.29509 0.30264 0.31176 0.31206 0.34179 0.34242 0.34490 0.34532 0.34586 0.34622 0.34647 0.34703 0.34797 0.34879 0.35304 0.35774 0.35839 0.35867 0.36009 0.36182 0.36271 0.39853 0.40817 0.43260 0.43351 0.44115 0.44874 0.47078 0.47302 0.48087 0.48895 0.49954 0.51240 0.52989 0.54287 0.55914 0.57425 0.60891 0.64874 -2.49500930e-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 R32 R33 R34 R35 R36 R37 R38 R39 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.34187 2.70215 1.83572 2.68391 2.61363 2.58036 2.75868 2.54248 2.49407 2.50361 2.57648 2.94751 2.90882 2.90792 2.91292 2.91167 2.06603 2.05705 2.06468 2.06167 2.06690 2.06638 2.06893 2.06637 2.06845 2.06645 2.06458 2.03773 2.63956 2.63613 2.03842 2.62532 2.04680 2.63786 2.04198 2.63155 2.04553 2.62289 2.04558 1.88818 2.09737 2.12316 1.91071 2.24727 1.79155 1.79663 1.97556 1.92113 1.85850 1.91425 1.89324 1.89891 1.96394 1.93736 1.84320 2.02470 1.86361 1.81338 1.91916 1.85558 1.94017 1.98011 1.86111 1.90903 1.94638 1.96682 1.90348 1.89446 1.87856 1.87063 1.91366 1.94306 1.95419 1.88269 1.87576 1.89188 1.93843 1.92048 1.94209 1.88622 1.88895 1.88589 1.92397 2.14393 2.21528 2.00398 2.17957 2.09938 2.00190 2.12600 2.15528 2.09932 2.08026 2.10361 2.08571 2.13184 2.06561 2.07760 2.09880 2.10678 2.08833 2.08997 2.10488 2.08286 2.08430 2.11602 -1.45853 0.84338 2.79793 -1.17791 2.95510 0.87898 2.88425 -0.28215 -3.08059 -0.00201 -1.13928 0.93603 3.03865 2.07852 -2.12936 -0.02674 0.00557 -3.13346 3.07837 -0.06067 -0.00217 -3.13870 -0.00640 3.13251 0.00541 -3.14134 0.95917 -1.29843 2.97363 3.10824 0.85064 -1.16049 -1.11947 2.90612 0.89499 -0.93576 1.20003 -3.00807 -3.08863 -0.95283 1.12225 1.12274 -3.02465 -0.94957 2.95436 0.87243 -1.24851 -1.14426 3.05700 0.93605 0.92405 -1.15787 3.00436 -1.04889 -3.13671 1.05671 3.10271 1.01488 -1.07487 1.02122 -1.06660 3.12682 0.98993 -1.12154 3.08635 -3.02287 1.14884 -0.92645 -0.98354 -3.09501 1.11288 3.11041 -0.02860 -0.00763 3.13655 -3.11156 0.02264 0.00396 3.13816 0.00669 -3.13976 -3.13751 -0.00079 0.00049 3.14092 -3.13399 0.00644 3.13714 -0.00223 0.00043 -3.13893 -3.14073 -0.00136 0.00204 3.14140 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00000 0.00001 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 0.00001 0.00000 -0.00000 -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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -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 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00078 0.00049 -0.00017 0.00017 0.00089 0.00013 -0.00020 -0.00060 -0.00050 -0.00030 -0.00039 -0.00046 -0.00007 0.00025 0.00015 -0.00035 0.00011 0.00008 0.00002 -0.00008 -0.00008 -0.00003 -0.00009 -0.00005 -0.00006 -0.00004 -0.00006 0.00009 -0.00019 -0.00021 0.00009 0.00030 -0.00004 0.00013 -0.00004 -0.00031 -0.00010 -0.00017 -0.00011 0.00072 -0.00029 0.00040 -0.00033 -0.00017 0.00012 -0.00009 -0.00064 0.00027 0.00041 -0.00004 0.00015 -0.00012 -0.00026 -0.00019 0.00023 -0.00007 0.00003 0.00037 0.00058 0.00087 -0.00048 0.00006 -0.00062 -0.00042 -0.00013 0.00039 0.00004 -0.00022 -0.00002 -0.00007 0.00003 0.00003 0.00042 -0.00023 -0.00020 -0.00007 -0.00013 0.00030 0.00017 -0.00022 0.00002 -0.00016 0.00030 -0.00009 -0.00020 0.00013 -0.00029 0.00016 0.00000 0.00008 -0.00008 -0.00005 -0.00003 0.00008 0.00002 -0.00020 0.00018 -0.00031 0.00022 0.00009 -0.00033 0.00028 0.00005 -0.00018 -0.00032 0.00050 0.00219 0.00169 0.00216 0.00662 0.00566 0.00591 -0.00258 -0.00247 0.00103 -0.00053 -0.00142 0.00012 -0.00079 0.00046 0.00200 0.00109 0.00032 -0.00069 -0.00135 -0.00236 0.00058 0.00015 0.00003 0.00109 -0.00041 0.00004 -0.00300 -0.00240 -0.00284 -0.00331 -0.00271 -0.00316 -0.00308 -0.00248 -0.00292 -0.00248 -0.00258 -0.00239 -0.00234 -0.00244 -0.00225 -0.00226 -0.00236 -0.00217 -0.00086 -0.00061 -0.00083 -0.00152 -0.00127 -0.00149 -0.00144 -0.00118 -0.00141 -0.00188 -0.00173 -0.00183 -0.00144 -0.00128 -0.00139 -0.00141 -0.00125 -0.00135 0.00068 -0.00067 0.00037 0.00005 -0.00129 -0.00025 0.00030 -0.00105 -0.00001 -0.00027 -0.00016 -0.00037 -0.00026 0.00012 0.00052 0.00023 0.00063 0.00025 0.00005 0.00013 -0.00007 0.00002 0.00005 -0.00037 -0.00034 -0.00016 0.00000 0.00004 0.00020 0.00003 -0.00013 -0.00000 -0.00017 -0.00079 -0.00050 0.00016 -0.00018 -0.00089 -0.00013 0.00022 0.00062 0.00050 0.00030 0.00039 0.00046 0.00006 -0.00024 -0.00014 0.00038 -0.00010 -0.00009 -0.00002 0.00008 0.00008 0.00003 0.00009 0.00005 0.00007 0.00004 0.00006 -0.00009 0.00019 0.00020 -0.00009 -0.00030 0.00004 -0.00013 0.00004 0.00032 0.00010 0.00018 0.00012 -0.00072 0.00028 -0.00040 0.00034 0.00016 -0.00012 0.00010 0.00060 -0.00025 -0.00039 0.00005 -0.00014 0.00011 0.00024 0.00019 -0.00020 0.00005 -0.00001 -0.00036 -0.00056 -0.00085 0.00047 -0.00002 0.00059 0.00039 0.00013 -0.00040 -0.00002 0.00022 0.00002 0.00007 -0.00004 -0.00002 -0.00041 0.00023 0.00019 0.00007 0.00012 -0.00030 -0.00017 0.00021 -0.00002 0.00016 -0.00031 0.00010 0.00021 -0.00011 0.00027 -0.00016 -0.00000 -0.00009 0.00009 0.00005 0.00003 -0.00008 -0.00002 0.00019 -0.00017 0.00031 -0.00022 -0.00009 0.00033 -0.00028 -0.00005 0.00019 0.00033 -0.00051 -0.00195 -0.00150 -0.00194 -0.00672 -0.00583 -0.00605 0.00238 0.00224 -0.00099 0.00055 0.00156 0.00007 0.00095 -0.00030 -0.00178 -0.00090 -0.00036 0.00066 0.00129 0.00231 -0.00057 -0.00016 0.00001 -0.00106 0.00038 -0.00005 0.00296 0.00241 0.00284 0.00328 0.00272 0.00315 0.00305 0.00249 0.00292 0.00241 0.00249 0.00232 0.00227 0.00235 0.00218 0.00219 0.00227 0.00210 0.00089 0.00064 0.00085 0.00152 0.00127 0.00148 0.00144 0.00119 0.00140 0.00191 0.00175 0.00185 0.00150 0.00135 0.00145 0.00145 0.00130 0.00140 -0.00060 0.00069 -0.00032 -0.00003 0.00126 0.00025 -0.00026 0.00103 0.00002 0.00027 0.00016 0.00039 0.00028 -0.00013 -0.00056 -0.00028 -0.00071 -0.00023 -0.00005 -0.00012 0.00006 0.00001 -0.00003 0.00042 0.00038 0.00014 -0.00004 -0.00005 -0.00022 -0.00002 0.00015 0.00002 0.00019 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00003 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00000 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00003 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00024 0.00020 0.00022 -0.00011 -0.00017 -0.00014 -0.00020 -0.00024 0.00004 0.00002 0.00014 0.00020 0.00016 0.00016 0.00022 0.00018 -0.00004 -0.00003 -0.00006 -0.00005 0.00001 -0.00001 0.00004 0.00003 -0.00003 -0.00001 -0.00003 0.00001 -0.00000 -0.00004 0.00001 -0.00001 -0.00003 0.00001 -0.00000 -0.00007 -0.00009 -0.00008 -0.00007 -0.00009 -0.00008 -0.00007 -0.00009 -0.00008 0.00003 0.00003 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00003 0.00002 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00007 0.00002 0.00006 0.00002 -0.00004 0.00000 0.00004 -0.00002 0.00002 -0.00000 -0.00000 0.00003 0.00003 -0.00001 -0.00004 -0.00005 -0.00007 0.00001 -0.00000 0.00001 -0.00000 0.00003 0.00002 0.00005 0.00004 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00002 3.34186 2.70214 1.83571 2.68391 2.61363 2.58036 2.75870 2.54249 2.49407 2.50361 2.57649 2.94751 2.90882 2.90793 2.91293 2.91170 2.06603 2.05704 2.06468 2.06167 2.06691 2.06638 2.06893 2.06637 2.06845 2.06645 2.06458 2.03773 2.63956 2.63613 2.03842 2.62532 2.04680 2.63786 2.04198 2.63155 2.04553 2.62289 2.04558 1.88818 2.09737 2.12317 1.91071 2.24726 1.79155 1.79664 1.97551 1.92115 1.85851 1.91426 1.89325 1.89890 1.96392 1.93735 1.84323 2.02469 1.86362 1.81339 1.91918 1.85561 1.94016 1.98014 1.86108 1.90900 1.94638 1.96681 1.90349 1.89445 1.87856 1.87064 1.91365 1.94306 1.95420 1.88269 1.87575 1.89188 1.93843 1.92048 1.94209 1.88622 1.88895 1.88589 1.92396 2.14394 2.21528 2.00400 2.17955 2.09937 2.00190 2.12600 2.15528 2.09932 2.08026 2.10360 2.08571 2.13183 2.06562 2.07760 2.09879 2.10678 2.08833 2.08997 2.10489 2.08287 2.08430 2.11601 -1.45828 0.84358 2.79815 -1.17802 2.95493 0.87884 2.88404 -0.28238 -3.08055 -0.00199 -1.13914 0.93622 3.03881 2.07869 -2.12913 -0.02655 0.00553 -3.13349 3.07830 -0.06072 -0.00216 -3.13871 -0.00636 3.13254 0.00538 -3.14135 0.95914 -1.29842 2.97362 3.10820 0.85065 -1.16049 -1.11949 2.90613 0.89499 -0.93583 1.19994 -3.00815 -3.08869 -0.95292 1.12217 1.12267 -3.02474 -0.94965 2.95439 0.87247 -1.24849 -1.14427 3.05699 0.93603 0.92406 -1.15787 3.00436 -1.04887 -3.13669 1.05674 3.10277 1.01495 -1.07481 1.02127 -1.06655 3.12687 0.99001 -1.12152 3.08641 -3.02285 1.14881 -0.92645 -0.98350 -3.09503 1.11290 3.11040 -0.02861 -0.00760 3.13657 -3.11158 0.02260 0.00392 3.13809 0.00671 -3.13977 -3.13750 -0.00079 0.00052 3.14094 -3.13394 0.00649 3.13711 -0.00227 0.00042 -3.13895 -3.14072 -0.00135 0.00205 3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001134 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.247500e-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 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7684 1.4299 0.9714 1.4203 1.3831 1.3655 1.4598 1.3454 1.3198 1.3249 1.3634 1.5598 1.5393 1.5388 1.5415 1.5408 1.0933 1.0885 1.0926 1.091 1.0938 1.0935 1.0948 1.0935 1.0946 1.0935 1.0925 1.0783 1.3968 1.395 1.0787 1.3893 1.0831 1.3959 1.0806 1.3926 1.0824 1.388 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.1848 120.1706 121.6483 109.4754 128.7591 102.6482 102.9395 113.1911 110.0725 106.484 109.6785 108.4745 108.7994 112.5257 111.0023 105.6075 116.007 106.7768 103.8987 109.9598 106.3171 111.1635 113.4521 106.6339 109.3795 111.5193 112.6908 109.0612 108.5443 107.6334 107.1793 109.6444 111.3291 111.9666 107.8702 107.4733 108.3967 111.0638 110.0353 111.2733 108.0727 108.2287 108.0538 110.2352 122.8384 126.9262 114.8194 124.88 120.2854 114.7003 121.8107 123.4883 120.2821 119.19 120.5277 119.5021 122.1456 118.351 119.0375 120.2522 120.7097 119.6524 119.7465 120.601 119.3394 119.4215 121.2391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 -83.5674 48.3224 160.3093 -67.4894 169.3146 50.3618 165.2551 -16.1658 -176.5046 -0.115 -65.2757 53.6304 174.1017 119.0907 -122.0032 -1.5319 0.3193 -179.5341 176.3774 -3.476 -0.1241 -179.8344 -0.3665 179.4794 0.3098 -179.9854 54.9563 -74.3947 170.3763 178.089 48.7381 -66.491 -64.1406 166.5084 51.2794 -53.6151 68.7568 -172.3497 -176.9652 -54.5933 64.3002 64.3282 -173.2999 -54.4064 169.2725 49.9868 -71.5346 -65.5613 175.153 53.6316 52.9444 -66.3413 172.1373 -60.0969 -179.7205 60.5453 177.7722 58.1485 -61.5857 58.5117 -61.112 179.1538 56.7191 -64.2592 176.835 -173.1978 65.8239 -53.0819 -56.3527 -177.331 63.7632 178.2131 -1.6389 -0.437 179.7109 -178.2794 1.2971 0.2271 179.8036 0.3836 -179.8953 -179.7663 -0.0452 0.0282 179.9616 -179.5643 0.3691 179.7447 -0.1279 0.0249 -179.8477 -179.9505 -0.078 0.1167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0458811968 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 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.6565,.0732,.405;2.5104,-1.2785,-1.5526;.0218,-1.0864,-.4679;1.1169,.9414,-.1051;1.3918,1.3557,-1.3488;1.1469,3.1092,.025;3.6362,-.8031,.5912;2.3475,-1.2272,-.1566;1.0697,-.4651,.2278;4.2159,.5369,.1309;3.3769,-.756,2.0979;4.6823,-1.8892,.3165;.9753,1.999,.6981;-1.2723,-.7639,-.1966;1.4002,2.6565,-1.2184;-2.2046,-1.1913,-1.138;-1.7004,-.0802,.9342;-3.5517,-.9422,-.9534;-3.0531,.1774,1.116;-3.97,-.2515,.1746;2.1433,-2.256,.1605;.9266,-.5292,1.3093;4.3832,.5706,-.9466;3.6065,1.3961,.4107;5.189,.6868,.6023;4.3199,-.6472,2.636;2.9012,-1.6718,2.4566;2.7496,.0868,2.395;4.3315,-2.8745,.6335;5.6016,-1.6762,.865;4.938,-1.9498,-.7417;2.504,-.3756,-1.9004;.7605,1.9202,1.7522;1.5942,3.3067,-2.0563;-1.8729,-1.7263,-2.018;-1.0201,.249,1.7061;-4.2654,-1.2814,-1.6913;-3.3749,.7125,1.9984; 0.000000 8.506323 0.000000 5.860807 2.721578 0.000000 6.847761 2.994161 2.332923 0.000000 7.375525 2.869159 2.935458 1.339385 0.000000 7.459751 4.857988 4.371737 2.171988 2.240946 0.000000 9.335700 2.467617 3.776961 3.142426 3.668959 4.671552 0.000000 8.128346 1.406400 2.350673 2.493934 3.001013 4.503214 1.549086 0.000000 6.749983 2.430529 1.402906 1.446076 2.429985 3.580896 2.614001 1.536705 0.000000 9.886986 3.006336 4.536907 3.134159 3.291676 4.005816 1.530851 2.585576 3.303264 0.000000 9.227983 3.788205 4.236677 3.583630 4.503341 4.920391 1.529630 2.522868 2.984161 2.498950 0.000000 10.523672 2.929708 4.793692 4.571818 4.912179 6.129232 1.532735 2.472456 3.884127 2.477419 2.482264 0.000000 6.911908 4.261964 3.433396 1.335591 2.185603 1.309644 3.865695 3.608583 2.510321 3.600120 3.913771 5.385641 0.000000 4.503756 4.051233 1.360940 2.936736 3.594139 4.571997 4.971396 3.649524 2.398809 5.649670 5.184590 6.081585 3.672303 0.000000 7.687992 4.102288 4.058668 2.064326 1.307344 1.347202 4.499247 4.136180 3.456188 3.773765 5.152753 5.813001 2.070190 4.459355 0.000000 3.986873 4.734061 2.327464 4.080157 4.412067 5.574991 6.103740 4.656866 3.621366 6.768996 6.466435 7.073301 4.864305 1.392219 5.273279 0.000000 3.994207 5.035070 2.438110 3.171939 4.103184 4.371157 5.396257 4.346439 2.884580 6.002395 5.252670 6.662788 3.396833 1.389102 4.662365 2.404816 0.000000 2.702986 6.100990 3.609243 5.105207 5.465820 6.280810 7.353288 5.959629 4.793808 7.981134 7.573091 8.384977 5.645511 2.408420 6.127200 1.382340 2.780913 0.000000 2.700720 6.339888 3.682494 4.411739 5.217347 5.237013 6.781075 5.723557 4.266033 7.344202 6.571195 8.046464 4.440804 2.404246 5.606009 2.770214 1.388912 2.405118 0.000000 1.732835 6.784824 4.128445 5.232312 5.801063 6.123679 7.637483 6.400971 5.044480 8.223813 7.611230 8.807000 5.458409 2.770925 6.263835 2.392239 2.399413 1.387223 1.382343 0.000000 8.143833 2.006307 2.502780 3.368616 3.985947 5.458705 2.127197 1.095825 2.089215 3.478007 2.743261 2.570021 4.445085 3.744364 5.156265 4.660966 4.484140 5.949866 5.817005 6.433595 0.000000 6.672095 3.355687 2.070592 2.049183 3.291577 3.864703 2.816482 2.157599 1.092741 3.653000 2.584122 4.115877 2.601448 2.675381 4.094139 4.028922 2.691356 5.034435 4.046521 5.033966 2.404643 0.000000 10.142409 2.700643 4.690038 3.393279 3.118748 4.226348 2.193150 2.828419 3.664846 1.090906 3.470118 2.781212 4.044647 5.858977 3.650100 6.822041 6.400911 8.077828 7.727044 8.468062 3.772593 4.271602 0.000000 9.356899 3.494206 4.447986 2.582806 2.828779 3.022035 2.206861 2.964563 3.151614 1.089967 2.744323 3.458250 2.714605 5.369979 3.018267 6.546926 5.533255 7.652976 6.806790 7.757099 3.942306 3.419941 1.768362 0.000000 10.864612 3.959930 5.566851 4.140971 4.321234 4.747615 2.152087 3.509079 4.293709 1.091706 2.757248 2.640890 4.414359 6.670178 4.642173 7.824473 6.939977 9.026333 8.273808 9.216863 4.258158 4.488530 1.749870 1.744814 0.000000 10.248073 4.606178 5.319770 4.505143 5.335130 5.567394 2.161696 3.467732 4.049168 2.772819 1.091061 2.655918 4.684458 6.269677 5.856214 7.556982 6.281823 8.656354 7.573019 8.656573 3.667884 3.645326 3.784444 3.104235 2.582827 0.000000 8.971506 4.047438 4.145657 4.071280 5.091738 5.643519 2.185139 2.708057 3.127019 3.466415 1.092589 2.792816 4.502983 5.028097 5.873132 6.262747 5.101571 7.334928 6.377349 7.378229 2.487539 2.553691 4.336698 3.754457 3.773077 1.759141 0.000000 8.638389 4.183910 4.124714 3.105898 4.179662 4.161795 2.198141 2.898136 2.796995 2.734747 1.091870 3.458344 3.111930 4.859574 4.634729 6.217736 4.686622 7.209525 5.942648 7.084993 3.293862 2.209435 3.750875 2.527069 3.086201 1.750046 1.766276 0.000000 10.416384 3.262302 4.794169 5.043821 5.519607 6.805642 2.185367 2.697067 4.075453 3.450105 2.746609 1.092854 5.917718 6.045326 6.527949 6.978004 6.654552 8.270300 8.004970 8.718132 2.322573 4.189390 3.790479 4.337459 3.663216 2.995122 2.610778 3.791423 0.000000 11.402408 3.944370 5.766986 5.282528 5.640519 6.591640 2.167955 3.440077 4.733975 2.712338 2.704799 1.091495 5.910786 7.014888 6.384698 8.073640 7.474701 9.360985 8.854483 9.701586 3.576560 4.834106 3.132785 3.691359 2.413110 2.416186 3.134546 3.685513 1.761368 0.000000 10.846653 2.645988 4.998950 4.833726 4.885747 6.368172 2.187745 2.752282 4.255367 2.732451 3.453367 1.090328 5.776592 6.345927 5.827637 7.193703 7.097394 8.551934 8.475472 9.114597 2.952619 4.724011 2.588826 3.781038 2.970042 3.672541 3.802023 4.333127 1.764655 1.759732 0.000000 8.491726 0.967554 2.952751 2.623259 2.130461 4.206273 2.769906 1.946868 2.567996 2.808719 4.110144 3.456869 3.837679 4.161012 3.298096 4.839205 5.079353 6.155469 6.347118 6.799518 2.813083 3.579634 2.310025 3.113754 3.821189 4.893828 4.563078 4.327179 4.000570 4.351270 3.121664 0.000000 6.812030 4.920930 3.809705 2.129476 3.214490 2.132216 4.127195 4.008516 2.847580 4.059755 3.758629 5.652664 1.078626 3.890313 3.126575 5.179487 3.275215 5.840277 4.240955 5.438975 4.678315 2.494616 4.714720 3.189603 4.738676 4.476800 4.240479 2.780449 6.082156 6.095647 6.216721 4.653131 0.000000 8.311723 4.702858 4.928946 3.103171 2.085112 2.137926 5.298051 4.973141 4.440552 4.396448 6.077950 6.493305 3.111224 5.314597 1.078169 5.958711 5.591870 6.763827 6.438407 6.971152 6.013297 5.146500 4.061552 3.712878 5.182162 6.714187 6.845496 5.613967 7.275620 7.030088 6.367071 3.796218 4.137851 0.000000 4.839871 4.430675 2.530277 4.440086 4.539307 6.056050 6.165215 4.639583 3.910684 6.841970 6.741155 6.960337 5.419159 2.145791 5.528305 1.081920 3.384533 2.136971 3.852133 3.373464 4.599644 4.510096 6.749986 6.758079 7.909498 7.821384 6.543498 6.642998 6.844239 8.011348 6.933056 4.582112 5.869085 6.111721 0.000000 4.818710 5.041537 2.755887 2.885559 4.046515 3.962715 4.902085 4.121841 2.657497 5.475315 4.527369 6.246543 2.839024 2.170245 4.495170 3.401025 1.080319 3.860224 2.118153 3.361255 4.321022 2.133635 6.027887 4.939506 6.321615 5.493863 4.430485 3.835501 6.288581 6.946923 6.806248 5.080951 2.442440 5.508128 4.300951 0.000000 2.857383 6.777225 4.462577 6.035329 6.251034 7.177492 8.238483 6.788839 5.728218 8.863264 8.546293 9.190231 6.628328 3.385349 6.915911 2.135621 3.862026 1.081137 3.388039 2.151658 6.741709 6.043644 8.875913 8.576316 9.925731 9.635015 8.289606 8.232832 9.047052 10.200327 9.276332 6.832913 6.882398 7.451033 2.455300 4.941324 0.000000 2.855384 7.156214 4.566856 4.965228 5.859959 5.485084 7.309753 6.415047 4.927086 7.819100 6.910398 8.632235 4.719138 3.379216 6.076921 3.851182 2.136522 3.388598 1.081000 2.147032 6.530019 4.529829 8.299484 7.192202 8.677024 7.839933 6.729369 6.169120 8.609218 9.357748 9.148799 7.137681 4.315205 6.918286 4.933098 2.417761 4.287521 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7891,-.0199,.4028;2.391,-1.1285,-1.65;-.0959,-1.0358,-.5485;.9666,.9883,-.0832;1.2294,1.4721,-1.3043;.9609,3.1466,.1606;3.5176,-.7474,.5121;2.2331,-1.1534,-.2528;.9443,-.4342,.1755;4.0729,.6245,.121;3.2639,-.7839,2.0201;4.5806,-1.7997,.1772;.8107,1.9998,.7749;-1.394,-.75,-.2564;1.2165,2.7642,-1.1057;-2.323,-1.1431,-1.2159;-1.8289,-.134,.9102;-3.6733,-.9268,-1.014;-3.1849,.0908,1.1098;-4.0984,-.3034,.1501;2.0475,-2.2008,.0105;.8068,-.5574,1.2525;4.2351,.7176,-.9538;3.4503,1.4575,.4476;5.0453,.766,.5965;4.2071,-.6876,2.56;2.8051,-1.7252,2.3317;2.6238,.0314,2.3631;4.2477,-2.8061,.4431;5.4984,-1.6003,.7331;4.8329,-1.8003,-.8835;2.3681,-.2089,-1.9498;.6017,1.8621,1.8241;1.3961,3.4606,-1.9089;-1.9861,-1.6254,-2.1239;-1.1509,.1657,1.6961;-4.3843,-1.2388,-1.7664;-3.5119,.5733,2.0202; 0.6539105 0.1574029 0.1456841 -101.55803 -19.17207 -19.12911 -14.41169 -14.35190 -14.31903 -10.28447 -10.24751 -10.24750 -10.23400 -10.23143 -10.22843 -10.18863 -10.18815 -10.18480 -10.18334 -10.18224 -10.15100 -10.14912 -10.14762 -9.47330 -7.23762 -7.22819 -7.22787 -1.12307 -1.09207 -1.03956 -0.92819 -0.90319 -0.86736 -0.84688 -0.82259 -0.77513 -0.76699 -0.72217 -0.68655 -0.68273 -0.67047 -0.65318 -0.64075 -0.62445 -0.59852 -0.57568 -0.55321 -0.54592 -0.52974 -0.49812 -0.49279 -0.48684 -0.47290 -0.46704 -0.45829 -0.45159 -0.43854 -0.43516 -0.43034 -0.42253 -0.41570 -0.40045 -0.39256 -0.38750 -0.37905 -0.37467 -0.37041 -0.36189 -0.35896 -0.35192 -0.33523 -0.32781 -0.32549 -0.32232 -0.32154 -0.31154 -0.30484 -0.28967 -0.28200 -0.27218 -0.23682 -0.02790 -0.01801 -0.01544 0.00358 0.01143 0.01425 0.02033 0.02352 0.02739 0.03275 0.03709 0.03984 0.04469 0.04665 0.04806 0.05689 0.05871 0.06130 0.06969 0.07213 0.07347 0.07874 0.08170 0.08462 0.08846 0.08887 0.09537 0.10090 0.10598 0.10916 0.11358 0.11785 0.11978 0.12382 0.12805 0.13063 0.13363 0.13706 0.13869 0.13917 0.14487 0.14915 0.15425 0.15633 0.15945 0.16028 0.16372 0.16582 0.17303 0.17462 0.18021 0.18155 0.18632 0.19181 0.19383 0.19856 0.19932 0.20028 0.20489 0.20832 0.20962 0.21133 0.21599 0.21837 0.22152 0.22330 0.22435 0.22848 0.22903 0.23463 0.23603 0.24043 0.24307 0.24339 0.24849 0.25245 0.25720 0.25808 0.25918 0.26332 0.26368 0.26807 0.27375 0.27735 0.27990 0.28239 0.28889 0.29340 0.29413 0.29835 0.30096 0.30373 0.30847 0.31264 0.31465 0.32132 0.32754 0.33243 0.33808 0.34087 0.34307 0.34814 0.35324 0.35654 0.36276 0.36371 0.36912 0.37939 0.38807 0.39027 0.40301 0.41211 0.42188 0.43025 0.43271 0.44137 0.44429 0.44952 0.45552 0.45887 0.46321 0.46946 0.47907 0.49090 0.49600 0.49821 0.51331 0.51882 0.52891 0.53423 0.54933 0.54991 0.56195 0.56834 0.57362 0.57549 0.58498 0.58723 0.59510 0.59996 0.60483 0.60766 0.60846 0.61766 0.62917 0.63200 0.64464 0.64786 0.65756 0.65973 0.66389 0.66631 0.67641 0.67848 0.68749 0.69325 0.69594 0.69784 0.70654 0.71504 0.72046 0.72548 0.73177 0.73193 0.73916 0.74436 0.74569 0.75266 0.76029 0.76832 0.77480 0.78383 0.79015 0.79973 0.80743 0.81069 0.82310 0.82704 0.84403 0.85027 0.85325 0.85491 0.85965 0.86308 0.87160 0.87501 0.87865 0.88652 0.89482 0.90733 0.91440 0.92522 0.93005 0.93257 0.93798 0.95448 0.96107 0.98659 0.99410 1.00231 1.00983 1.01425 1.02347 1.03717 1.04316 1.05020 1.06847 1.07452 1.07990 1.09236 1.09933 1.10312 1.11946 1.12469 1.13263 1.14609 1.16040 1.16636 1.17335 1.17907 1.20290 1.20573 1.22455 1.22535 1.24326 1.25361 1.27583 1.28521 1.29796 1.30521 1.31770 1.32794 1.33559 1.35543 1.35887 1.37582 1.40826 1.41509 1.42407 1.42750 1.46138 1.47416 1.47785 1.48433 1.49048 1.50319 1.51720 1.51809 1.52677 1.53942 1.54586 1.55726 1.56547 1.57396 1.58301 1.59385 1.60263 1.61340 1.61776 1.62932 1.63672 1.64323 1.65587 1.66022 1.67280 1.68488 1.68879 1.69206 1.70436 1.70971 1.71575 1.72969 1.73781 1.74800 1.75415 1.76255 1.77351 1.77584 1.78688 1.79125 1.79826 1.80943 1.81869 1.83389 1.84930 1.85503 1.86057 1.87329 1.87705 1.87921 1.90940 1.91089 1.91963 1.93612 1.94009 1.95128 1.96138 1.96831 1.97369 1.98947 2.00109 2.02078 2.02762 2.03009 2.04306 2.06075 2.07658 2.09191 2.09384 2.09913 2.11261 2.12705 2.13977 2.16102 2.17429 2.19393 2.20492 2.21444 2.22710 2.26146 2.27245 2.28496 2.29238 2.29466 2.29636 2.31642 2.32836 2.33707 2.35294 2.37114 2.39637 2.41818 2.42436 2.42807 2.45625 2.45819 2.46815 2.47851 2.48424 2.49756 2.51522 2.53611 2.54688 2.54772 2.55227 2.55574 2.56411 2.57880 2.59708 2.61321 2.62357 2.62695 2.64183 2.64672 2.67246 2.67286 2.67779 2.68836 2.70962 2.71367 2.72148 2.72490 2.74636 2.75341 2.76381 2.76798 2.77137 2.78283 2.80268 2.81009 2.81408 2.82709 2.83657 2.84473 2.85315 2.86152 2.87610 2.88436 2.89838 2.92887 2.93343 2.94315 2.94773 2.96632 2.97300 2.99116 3.01945 3.04494 3.07546 3.08020 3.08459 3.09385 3.10736 3.13990 3.15687 3.18131 3.18501 3.20245 3.21242 3.23333 3.25665 3.27548 3.28552 3.29033 3.31617 3.33897 3.35396 3.40409 3.45631 3.48031 3.51950 3.57692 3.60258 3.63219 3.65531 3.67506 3.72175 3.74307 3.79871 3.80848 3.81341 3.83209 3.84090 3.84263 3.85344 3.86795 3.88526 3.94110 3.95082 3.99376 4.01486 4.05641 4.07174 4.14870 4.17040 4.20283 4.22903 4.27870 4.32256 4.33019 4.37567 4.50209 4.70344 4.83420 4.85795 5.08295 5.12782 5.18159 5.42924 5.46234 5.47594 5.70324 5.86548 9.78772 23.58709 23.80376 23.83315 23.83721 23.92736 23.96967 23.98381 23.99853 24.00140 24.01396 24.03060 24.05794 24.12008 24.19985 25.83290 26.14016 26.61761 35.52306 35.56819 35.72985 49.96799 50.01175 215.77954 1-A. 2.4911 -0.7348 4.6806 5.3529 -138.3036 -139.9346 -121.1690 2.3420 8.9117 -4.8937 -5.1679 -6.7989 11.9667 2.3420 8.9117 -4.8937 98.8066 -46.8759 5.8525 -8.0743 1.2468 -1.6768 -16.2866 15.9490 -16.0253 -31.2717 -8184.7428 -1717.4533 -831.7622 23.1944 117.3429 -38.1895 -93.6431 -8.5818 7.8450 -1589.2710 -1392.0412 -366.7582 6.6896 -4.8289 41.3898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7175,.0056,.4668;2.5584,-1.2329,-1.5807;.0188,-1.0797,-.4926;1.133,.9688,-.1375;1.4344,1.3874,-1.4018;1.1829,3.1555,-.0179;3.6532,-.8139,.613;2.3627,-1.2181,-.1643;1.0809,-.4486,.2081;4.2385,.5346,.1566;3.3674,-.7698,2.1244;4.6939,-1.9168,.3363;.9925,2.0378,.6674;-1.2944,-.7608,-.1982;1.4535,2.7009,-1.2745;-2.2277,-1.1859,-1.1466;-1.7149,-.0959,.9537;-3.5834,-.9581,-.9463;-3.0765,.1375,1.1544;-3.9942,-.2946,.207;2.1383,-2.2517,.1125;.9277,-.5014,1.2845;4.4034,.555,-.9233;3.6056,1.3811,.4269;5.2065,.6867,.6425;4.3081,-.6755,2.6738;2.8711,-1.6851,2.4627;2.7407,.0837,2.3974;4.3356,-2.8916,.6821;5.6264,-1.6923,.8615;4.9163,-1.9934,-.7306;2.4487,-.3261,-1.9114;.76,1.9529,1.7169;1.6635,3.3501,-2.11;-1.8812,-1.6963,-2.0368;-1.0195,.2432,1.7081;-4.3064,-1.2893,-1.6807;-3.4072,.6526,2.0472; 0.000000 8.614896 0.000000 5.916390 2.767092 0.000000 6.944257 2.993675 2.358768 0.000000 7.520001 2.856823 2.986102 1.365469 0.000000 7.600879 4.857202 4.417830 2.190532 2.259350 0.000000 9.407622 2.487238 3.808104 3.176931 3.718687 4.717722 0.000000 8.196699 1.429915 2.370829 2.509086 3.030164 4.532304 1.559756 0.000000 6.818430 2.449077 1.420265 1.459832 2.467277 3.612594 2.629533 1.540792 0.000000 9.974848 2.994098 4.564265 3.149424 3.319454 4.029391 1.539283 2.587117 3.307521 0.000000 9.267368 3.820519 4.261145 3.623718 4.563345 4.976881 1.538807 2.539347 3.000595 2.516462 0.000000 10.588243 2.950083 4.821257 4.607785 4.956180 6.179106 1.541451 2.484618 3.902130 2.499844 2.504551 0.000000 7.013850 4.266494 3.465802 1.345422 2.213520 1.324853 3.900594 3.629016 2.529920 3.613429 3.955439 5.426714 0.000000 4.537996 4.120441 1.383075 2.981212 3.675519 4.637591 5.013969 3.685776 2.429919 5.693556 5.208362 6.122291 3.716321 0.000000 7.856193 4.097504 4.118527 2.096568 1.319804 1.363417 4.555851 4.173478 3.500863 3.807516 5.221247 5.866764 2.103115 4.548894 0.000000 4.025110 4.805935 2.342172 4.117669 4.483005 5.635059 6.149738 4.694441 3.650370 6.816825 6.494388 7.116311 4.904247 1.396794 5.354822 0.000000 4.033363 5.096789 2.462828 3.230357 4.203189 4.462452 5.426661 4.374540 2.914927 6.039535 5.258758 6.691090 3.458995 1.394982 4.777643 2.421218 0.000000 2.734939 6.180594 3.632742 5.158690 5.557621 6.364139 7.404122 6.002986 4.831957 8.039055 7.601202 8.430821 5.702472 2.416216 6.234296 1.389257 2.800857 0.000000 2.732278 6.411731 3.711460 4.481040 5.333282 5.350236 6.818133 5.758601 4.303759 7.393346 6.579311 8.078919 4.517124 2.410886 5.743747 2.786832 1.395897 2.422899 0.000000 1.768440 6.856579 4.148511 5.291797 5.906487 6.225467 7.675764 6.434380 5.077390 8.274464 7.622005 8.839235 5.524370 2.769557 6.390989 2.397352 2.406672 1.392554 1.387972 0.000000 8.181349 2.020187 2.496382 3.383013 4.003941 5.492502 2.147688 1.093294 2.092512 3.489402 2.784664 2.587175 4.474386 3.755373 5.188540 4.667223 4.494720 5.960906 5.829901 6.437913 0.000000 6.714461 3.376921 2.078076 2.055676 3.322735 3.890306 2.824395 2.161491 1.088542 3.647871 2.594163 4.133695 2.613888 2.683924 4.132768 4.041644 2.693911 5.053214 4.056871 5.042660 2.429561 0.000000 10.230687 2.651910 4.699143 3.388835 3.120427 4.237220 2.190190 2.807870 3.650529 1.092579 3.480918 2.789399 4.045153 5.892527 3.664776 6.859401 6.432796 8.128911 7.774280 8.515801 3.752436 4.251009 0.000000 9.424154 3.458384 4.445916 2.569513 2.838785 3.035737 2.203470 2.941142 3.125719 1.090987 2.750396 3.474091 2.705081 5.384149 3.044422 6.564518 5.546849 7.683773 6.835649 7.785477 3.930566 3.383916 1.772619 0.000000 10.946607 3.954694 5.596428 4.157050 4.347296 4.766563 2.159944 3.516516 4.300946 1.093758 2.774814 2.671096 4.425353 6.712933 4.670883 7.872343 6.972459 9.082505 8.316890 9.263086 4.281186 4.486862 1.764664 1.758255 0.000000 10.288220 4.633875 5.346701 4.548436 5.396704 5.629243 2.166791 3.483337 4.067713 2.793863 1.093481 2.674687 4.730829 6.296352 5.927739 7.587637 6.290584 8.686835 7.582961 8.669378 3.708480 3.658932 3.802940 3.125954 2.605530 0.000000 8.978066 4.080575 4.151568 4.101874 5.141890 5.695189 2.189094 2.716166 3.133245 3.480707 1.094829 2.810381 4.540083 5.028540 5.934121 6.266844 5.082719 7.335539 6.356641 7.358905 2.526139 2.562458 4.339494 3.753142 3.793792 1.768922 0.000000 8.676093 4.194239 4.136894 3.129507 4.223762 4.206723 2.196011 2.898213 2.798459 2.732770 1.093478 3.473533 3.141297 4.871609 4.689327 6.233483 4.687117 7.229117 5.948723 7.092218 3.322286 2.206339 3.743503 2.512823 3.085996 1.763359 1.774820 0.000000 10.464470 3.321133 4.826763 5.082429 5.574011 6.855412 2.187918 2.721989 4.097131 3.467589 2.742166 1.094578 5.956093 6.083789 6.588707 7.023561 6.670735 8.312708 8.021066 8.738186 2.358419 4.205940 3.802705 4.342126 3.682905 2.979707 2.602079 3.786554 0.000000 11.477073 3.948165 5.801199 5.316983 5.672785 6.634706 2.174127 3.453801 4.757725 2.717063 2.747569 1.093519 5.951847 7.063186 6.424681 8.122535 7.513484 9.414255 8.897992 9.743620 3.611210 4.865746 3.119547 3.703861 2.425681 2.460981 3.186827 3.720282 1.771024 0.000000 10.886072 2.619224 4.987618 4.841414 4.899339 6.399734 2.189001 2.728061 4.240040 2.763515 3.470931 1.092531 5.796580 6.354135 5.858573 7.201440 7.100013 8.565202 8.483969 9.119278 2.914560 4.711231 2.606539 3.800658 3.025285 3.700959 3.804647 4.339568 1.771971 1.769155 0.000000 8.511877 0.971420 2.912881 2.560173 2.055392 4.160428 2.839254 1.963494 2.525472 2.867149 4.162722 3.552961 3.789233 4.139359 3.249460 4.815820 5.059382 6.141400 6.335689 6.782255 2.810712 3.543698 2.360838 3.117852 3.892754 4.960186 4.599766 4.338056 4.107106 4.433215 3.203554 0.000000 6.878435 4.925224 3.824622 2.132223 3.240509 2.152808 4.152712 4.020330 2.854227 4.067713 3.791829 5.688352 1.078318 3.905457 3.160508 5.194010 3.302327 5.867883 4.281399 5.471121 4.706673 2.497773 4.711639 3.176267 4.746481 4.518117 4.271839 2.807225 6.109437 6.140181 6.232048 4.605444 0.000000 8.503202 4.699508 4.994377 3.137293 2.099119 2.155327 5.358465 5.014311 4.488073 4.437912 6.148730 6.550486 3.144196 5.413250 1.078686 6.053454 5.716190 6.888033 6.591176 7.117674 6.045257 5.186333 4.090038 3.752963 5.217560 6.788519 6.908076 5.669782 7.341324 7.068303 6.405942 3.764429 4.172902 0.000000 4.886931 4.486919 2.524865 4.449233 4.572218 6.083174 6.199152 4.663238 3.920482 6.872967 6.761763 6.993727 5.432657 2.144732 5.571023 1.083118 3.395942 2.152173 3.869847 3.385952 4.591747 4.510944 6.767848 6.756158 7.943046 7.844693 6.544430 6.647732 6.889832 8.047612 6.928148 4.543180 5.863709 6.167352 0.000000 4.865007 5.079013 2.769670 2.926828 4.123410 4.038801 4.914393 4.132892 2.672110 5.489887 4.521550 6.260292 2.889987 2.172019 4.588276 3.413364 1.080569 3.881044 2.132771 3.375058 4.329220 2.127293 6.035711 4.932400 6.332096 5.491818 4.407319 3.826210 6.289418 6.973624 6.795821 5.045111 2.467819 5.606194 4.304480 0.000000 2.877458 6.865719 4.490318 6.088302 6.340213 7.256280 8.297110 6.839706 5.770329 8.928396 8.581099 9.244873 6.682849 3.398374 7.018694 2.148715 3.883303 1.082448 3.403880 2.156499 6.758378 6.066997 8.935033 8.612373 9.989789 9.672010 8.297002 8.256951 9.101343 10.260876 9.298129 6.827243 6.908227 7.572784 2.484778 4.963451 0.000000 2.872937 7.232215 4.603138 5.048427 5.989704 5.621299 7.352360 6.456183 4.973693 7.876863 6.922738 8.669360 4.814575 3.391694 6.233429 3.869305 2.149350 3.403890 1.082475 2.151250 6.552141 4.550222 8.356984 7.234369 8.727545 7.853809 6.712249 6.184101 8.624140 9.408020 9.165021 7.135789 4.377854 7.090174 4.952316 2.446145 4.298452 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8515,-.0486,.422;2.4381,-1.0312,-1.7072;-.1053,-.9991,-.6177;.9936,1.0138,-.0659;1.2953,1.5527,-1.2837;1.0279,3.1795,.2611;3.5243,-.8153,.5199;2.2387,-1.1524,-.2965;.9505,-.4303,.1432;4.1013,.5744,.1955;3.2343,-.9169,2.0277;4.5734,-1.8798,.1429;.8436,2.0004,.8364;-1.4215,-.7185,-.2986;1.3049,2.8482,-1.0321;-2.3493,-1.0578,-1.286;-1.8496,-.169,.91;-3.7071,-.8592,-1.0694;-3.2132,.0352,1.1276;-4.1255,-.3111,.1405;2.0208,-2.2091,-.1199;.7949,-.5863,1.2093;4.2688,.6985,-.877;3.4618,1.3872,.5431;5.0669,.6862,.6968;4.1729,-.8689,2.5866;2.7435,-1.8636,2.2759;2.601,-.0975,2.3785;4.2211,-2.8854,.3934;5.503,-1.7,.6901;4.799,-1.8531,-.9257;2.3229,-.0978,-1.9506;.6089,1.8146,1.8724;1.5124,3.5753,-1.8014;-1.9969,-1.4789,-2.2197;-1.1585,.1015,1.6954;-4.4258,-1.1239,-1.8343;-3.5499,.4607,2.0642; 0.6361648 0.1545698 0.1431530 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= 572 570 570 570 572 MxSgAt= 38 MxSgA2= 38. 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= 556 RedAO= T EigKep= 1.11D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 7.92D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 9.80066995e-01 -2.89081582e-01 1.84150627e+00 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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015050255 0.002948784 0.002045582 0.003270956 -0.002654432 -0.013935229 0.003333367 -0.009169715 -0.007961408 -0.001935352 -0.006541626 0.008501524 0.003412292 -0.005985644 -0.017701832 -0.000595857 0.014885172 0.002819947 0.002239743 0.000463626 0.001582190 -0.002040890 -0.003616659 0.012579115 0.005792959 -0.001923489 0.010486435 0.002098149 0.005706637 -0.001381953 -0.001121634 0.000926204 0.006255530 0.003851246 -0.004427067 -0.000882114 -0.002278239 -0.001944986 0.017147422 -0.008450336 0.001686966 0.001243714 0.003149434 0.011684717 -0.012974008 0.000991010 -0.002527167 -0.004216135 0.002876964 0.001799253 0.005768783 -0.002821011 -0.001858743 -0.004177488 -0.000625241 0.002393996 0.004178907 0.007594329 -0.001538506 -0.001079640 -0.000903321 0.000887755 -0.001271941 -0.000091038 -0.000010655 -0.002490522 -0.001023533 -0.000916122 -0.001744159 -0.001998166 -0.000156928 0.000043427 0.001478809 -0.000586954 0.001180665 0.002062921 -0.000038157 0.000133099 -0.000832170 -0.001673318 -0.000269874 -0.001096884 0.001143109 -0.001023030 -0.001125030 -0.000940773 0.000562944 0.001093326 0.000937057 0.000797124 -0.000495402 0.000306926 -0.001839890 -0.000893692 0.001933895 -0.000784534 -0.000141132 -0.001566390 -0.000312235 0.000164821 0.000364948 -0.000622836 0.001645445 -0.000271471 -0.000428052 0.000802219 -0.000078656 -0.000688240 -0.001277928 -0.000130213 -0.000426238 -0.001060878 0.000488627 0.000884951 0.017701832 0.004867829 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1319.53429887456 -1319.53444838133 -0.000149506773 -1319.53444881406 -0.000000432728 -1319.53444980494 -0.000000990881 -1319.53444985648 -0.000000051543 -1319.53444986287 -0.000000006386 -1319.53444986368 -0.000000000807 -1319.53444986374 -0.000000000060 -1319.53444986371 0.000000000024 -1319.53444986381 -0.000000000101 -1319.53444986 10 1.314778186751e+03 -6.536899617115e+03 2.181253712043e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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) PT200324S Wed Sep 1 04:02:31 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.315024 -0.319327 0.060101 0.313436 -0.375627 -0.193487 0.543989 -0.149217 -0.683773 -0.698956 -0.622749 -0.549736 -0.115350 -0.762285 -0.072026 -0.274268 0.415454 -0.754903 -0.325166 0.987409 0.190942 0.244407 0.170046 0.152889 0.163454 0.163464 0.162717 0.150401 0.151122 0.156063 0.158279 0.289161 0.211986 0.179773 0.168973 0.178358 0.186072 0.183351 -0.00000 -101.55821 -19.17238 -19.12801 -14.41377 -14.35679 -14.32291 -10.28839 -10.25255 -10.25061 -10.23888 -10.23429 -10.23399 -10.19269 -10.19215 -10.18885 -10.18595 -10.18575 -10.15269 -10.14981 -10.14912 -9.47276 -7.23720 -7.22767 -7.22739 -1.11005 -1.08035 -1.03097 -0.92010 -0.89738 -0.86385 -0.84343 -0.81930 -0.77302 -0.76615 -0.72253 -0.68447 -0.68191 -0.66814 -0.64899 -0.63875 -0.62230 -0.59702 -0.57208 -0.54898 -0.54228 -0.52641 -0.49602 -0.49049 -0.48296 -0.46954 -0.46498 -0.45544 -0.45159 -0.43947 -0.43690 -0.43010 -0.42106 -0.41372 -0.39899 -0.39132 -0.38651 -0.37861 -0.37547 -0.37266 -0.36125 -0.35871 -0.35213 -0.33669 -0.32644 -0.32486 -0.32243 -0.32110 -0.31002 -0.30405 -0.28928 -0.28320 -0.27328 -0.23943 -0.03065 -0.02290 -0.01918 0.00287 0.00725 0.01211 0.02004 0.02301 0.02360 0.03177 0.03678 0.03919 0.04426 0.04623 0.04734 0.05651 0.05798 0.06054 0.06903 0.07127 0.07329 0.07749 0.07968 0.08325 0.08725 0.08792 0.09465 0.09971 0.10491 0.10702 0.11217 0.11508 0.11885 0.12155 0.12503 0.12930 0.13216 0.13297 0.13656 0.13771 0.14302 0.14741 0.15122 0.15415 0.15663 0.15922 0.16224 0.16413 0.17084 0.17271 0.17796 0.17937 0.18368 0.19132 0.19263 0.19634 0.19766 0.19839 0.20325 0.20531 0.20784 0.21015 0.21336 0.21651 0.21822 0.22145 0.22242 0.22540 0.22771 0.23199 0.23411 0.23788 0.24060 0.24224 0.24550 0.25049 0.25379 0.25440 0.25667 0.25879 0.26092 0.26515 0.27004 0.27573 0.27744 0.28051 0.28604 0.29080 0.29265 0.29493 0.29864 0.30059 0.30825 0.30866 0.31168 0.31974 0.32558 0.32832 0.33469 0.33879 0.33992 0.34511 0.35130 0.35377 0.35978 0.36173 0.36691 0.37571 0.38378 0.38857 0.40119 0.40952 0.41517 0.42693 0.42887 0.43651 0.43865 0.44599 0.44799 0.45830 0.46094 0.46405 0.47359 0.48936 0.49152 0.49749 0.51010 0.51650 0.52538 0.53128 0.54489 0.54683 0.55933 0.56728 0.57028 0.57282 0.58215 0.58523 0.59130 0.59789 0.60068 0.60336 0.60734 0.61353 0.62628 0.63011 0.64154 0.64351 0.65465 0.65860 0.66044 0.66438 0.67463 0.67674 0.68636 0.69225 0.69385 0.69528 0.70517 0.71216 0.71684 0.72084 0.72674 0.72890 0.73830 0.74118 0.74508 0.74930 0.75618 0.76292 0.76888 0.78269 0.78871 0.79550 0.80160 0.80862 0.82054 0.82478 0.84182 0.84820 0.84988 0.85433 0.85641 0.86293 0.86966 0.87290 0.87892 0.88330 0.89309 0.90545 0.91366 0.92013 0.92642 0.92809 0.93687 0.95103 0.95515 0.98074 0.98756 0.99933 1.00277 1.00840 1.01788 1.03154 1.04062 1.04528 1.06291 1.07171 1.07747 1.08598 1.09521 1.09671 1.11458 1.11862 1.12800 1.14468 1.15407 1.16605 1.17446 1.17775 1.19955 1.20368 1.21933 1.22336 1.24267 1.25105 1.27010 1.27849 1.29110 1.29847 1.30689 1.32846 1.33121 1.34885 1.35613 1.37752 1.40484 1.41191 1.42209 1.42668 1.46240 1.47100 1.47886 1.48136 1.48773 1.49633 1.51043 1.51872 1.52181 1.53579 1.54196 1.55028 1.55657 1.56779 1.57596 1.58626 1.59993 1.60730 1.61505 1.62317 1.62716 1.63742 1.65249 1.65588 1.66593 1.67423 1.68012 1.68315 1.69725 1.69865 1.70277 1.72144 1.73047 1.74015 1.74604 1.75233 1.76771 1.77048 1.77776 1.78485 1.78901 1.79918 1.81014 1.82919 1.83763 1.85052 1.85358 1.86362 1.86869 1.87626 1.90315 1.90618 1.91290 1.92953 1.93158 1.94180 1.94906 1.96285 1.96653 1.97531 1.99498 2.01356 2.01786 2.02497 2.03766 2.05459 2.06691 2.08583 2.08642 2.09731 2.10668 2.11996 2.13016 2.14929 2.16661 2.18922 2.19668 2.20771 2.21355 2.25248 2.26033 2.27266 2.28719 2.28774 2.29647 2.31151 2.31883 2.32768 2.34551 2.35810 2.39124 2.40681 2.41863 2.42172 2.44564 2.45351 2.45623 2.46499 2.47893 2.49278 2.50674 2.53293 2.53941 2.54003 2.54681 2.55049 2.56153 2.57157 2.58141 2.60099 2.61233 2.61459 2.62996 2.63506 2.65666 2.65975 2.66206 2.66760 2.69550 2.70228 2.70509 2.71899 2.73035 2.74423 2.75718 2.76159 2.76573 2.78106 2.79455 2.79817 2.80538 2.81516 2.82830 2.83092 2.83927 2.85745 2.86648 2.87095 2.88909 2.91300 2.91583 2.93053 2.93876 2.94858 2.95595 2.97977 2.99994 3.03019 3.04845 3.05572 3.06182 3.08178 3.09191 3.12582 3.13623 3.15395 3.16710 3.18166 3.19122 3.20993 3.22941 3.25442 3.27709 3.28175 3.29320 3.31274 3.33156 3.37926 3.43070 3.45824 3.50595 3.55603 3.58608 3.61205 3.63938 3.65985 3.70591 3.72538 3.79036 3.80290 3.80771 3.80864 3.83384 3.83821 3.83965 3.86444 3.87835 3.93396 3.94188 3.98194 4.00010 4.03514 4.05653 4.14335 4.16025 4.18294 4.20401 4.25071 4.30051 4.30430 4.34896 4.48295 4.68035 4.80876 4.84289 5.06243 5.10895 5.17081 5.41610 5.43483 5.44599 5.68034 5.82416 9.77411 23.57896 23.78445 23.81663 23.82086 23.90708 23.94010 23.96449 23.96987 23.98983 23.99886 24.02091 24.03562 24.09476 24.17353 25.82819 26.12611 26.58965 35.50759 35.53167 35.69551 49.96222 50.00382 215.76516 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.325745 -0.345421 0.048833 0.328945 -0.373947 -0.206823 0.556569 -0.132007 -0.716498 -0.711816 -0.613306 -0.557991 -0.102677 -0.748625 -0.068151 -0.279345 0.409604 -0.794438 -0.324783 1.008120 0.193013 0.246633 0.169470 0.152800 0.163326 0.164263 0.163094 0.150534 0.151564 0.156201 0.158697 0.295151 0.215851 0.187893 0.172233 0.180885 0.189614 0.186789 -0.00000 8.48522646e-01 -3.32805973e-01 1.89336090e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1567 -0.8459 4.8124 5.3410 -140.9804 -139.5050 -121.7904 1.9180 9.9350 -5.8499 -6.8885 -5.4130 12.3016 1.9180 9.9350 -5.8499 100.8120 -44.7138 7.9989 -4.6224 1.2711 -0.0279 -21.3407 15.3783 -20.3669 -32.4588 -8387.7446 -1739.6842 -857.3998 17.5044 138.9461 -37.4248 -111.3748 0.0116 7.8023 -1620.4077 -1418.0975 -381.9470 -0.7563 -15.9529 43.9543 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1319.5344499 4.371E-9 1.145E-5 -5.0546622,-4.7582374,9.8128995,2.1162392,7.2343845,-3.0803845 C01 [X(C14H18Cl1N3O2)] 0.852361 -0.1572734 1.9142392 0.000006736 0.000018476 -0.000005463 0.000000271 -0.000014981 0.000014805 -0.000010436 0.000000701 0.000016047 0.000003591 0.000005169 -0.000008573 -0.000001792 -0.000022768 -0.000014990 0.000014554 0.000002456 -0.000029142 -0.000002355 -0.000002054 0.000008506 0.000005941 -0.000016963 0.000006808 -0.000004361 -0.000001194 -0.000005868 0.000000605 -0.000010027 -0.000008466 -0.000003868 0.000010514 0.000006551 -0.000000893 -0.000010990 0.000017602 0.000009763 0.000005674 -0.000010496 0.000008713 -0.000000321 0.000001024 0.000007468 -0.000005757 -0.000031841 -0.000008159 -0.000002200 0.000008124 -0.000001576 0.000014085 0.000000273 0.000003628 -0.000000595 0.000003860 0.000002272 0.000016537 -0.000008985 -0.000009432 0.000017366 0.000003523 -0.000005336 -0.000002983 0.000023602 -0.000004281 0.000012563 -0.000001246 0.000001662 -0.000018583 -0.000004296 -0.000001880 -0.000004527 -0.000012981 0.000001983 -0.000006745 -0.000005723 -0.000002395 0.000014383 0.000005630 -0.000004026 0.000016174 0.000014154 0.000000873 0.000014562 -0.000000067 -0.000007131 -0.000003241 0.000025397 -0.000004167 -0.000005815 0.000016066 -0.000004605 -0.000017398 0.000018490 0.000004477 -0.000017283 -0.000000144 0.000004022 0.000015057 -0.000019775 0.000009970 -0.000022315 -0.000030788 -0.000002562 -0.000012488 0.000012898 -0.000005413 0.000009989 -0.000003439 -0.000002878 -0.000003009 0.000007642 0.000001017 0.000028530 -0.000008719 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7175,.0056,.4668;2.5584,-1.2329,-1.5807;.0188,-1.0797,-.4926;1.133,.9688,-.1375;1.4344,1.3874,-1.4018;1.1829,3.1555,-.0179;3.6532,-.8139,.613;2.3627,-1.2181,-.1643;1.0809,-.4486,.2081;4.2385,.5346,.1566;3.3674,-.7698,2.1244;4.6939,-1.9168,.3363;.9925,2.0378,.6674;-1.2944,-.7608,-.1982;1.4535,2.7009,-1.2745;-2.2277,-1.1859,-1.1466;-1.7149,-.0959,.9537;-3.5834,-.9581,-.9463;-3.0765,.1375,1.1544;-3.9942,-.2946,.207;2.1383,-2.2517,.1125;.9277,-.5014,1.2845;4.4034,.5549,-.9233;3.6056,1.3811,.4269;5.2065,.6867,.6425;4.3081,-.6755,2.6738;2.8711,-1.6851,2.4627;2.7407,.0837,2.3974;4.3356,-2.8916,.6821;5.6264,-1.6923,.8615;4.9163,-1.9934,-.7306;2.4487,-.3261,-1.9114;.76,1.9529,1.7169;1.6635,3.3501,-2.11;-1.8812,-1.6963,-2.0368;-1.0195,.2432,1.7081;-4.3064,-1.2893,-1.6807;-3.4072,.6526,2.0472; Gaussian 16 GINC-BELVIS24 PAULAPLA Optimization triadimenol_RR CONF26 water EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7175,.0056,.4668;2.5584,-1.2329,-1.5807;.0188,-1.0797,-.4926;1.133,.9688,-.1375;1.4344,1.3874,-1.4018;1.1829,3.1555,-.0179;3.6532,-.8139,.613;2.3627,-1.2181,-.1643;1.0809,-.4486,.2081;4.2385,.5346,.1566;3.3674,-.7698,2.1244;4.6939,-1.9168,.3363;.9925,2.0378,.6674;-1.2944,-.7608,-.1982;1.4535,2.7009,-1.2745;-2.2277,-1.1859,-1.1466;-1.7149,-.0959,.9537;-3.5834,-.9581,-.9463;-3.0765,.1375,1.1544;-3.9942,-.2946,.207;2.1383,-2.2517,.1125;.9277,-.5014,1.2845;4.4034,.555,-.9233;3.6056,1.3811,.4269;5.2065,.6867,.6425;4.3081,-.6755,2.6738;2.8711,-1.6851,2.4627;2.7407,.0837,2.3974;4.3356,-2.8916,.6821;5.6264,-1.6923,.8615;4.9163,-1.9934,-.7306;2.4487,-.3261,-1.9114;.76,1.9529,1.7169;1.6635,3.3501,-2.11;-1.8812,-1.6963,-2.0368;-1.0195,.2432,1.7081;-4.3064,-1.2893,-1.6807;-3.4072,.6526,2.0472; Optimization triadimenol_RR CONF26 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 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF26/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7684 1.4299 0.9714 1.4203 1.3831 1.3655 1.4598 1.3454 1.3198 1.3249 1.3634 1.5598 1.5393 1.5388 1.5415 1.5408 1.0933 1.0885 1.0926 1.091 1.0938 1.0935 1.0948 1.0935 1.0946 1.0935 1.0925 1.0783 1.3968 1.395 1.0787 1.3893 1.0831 1.3959 1.0806 1.3926 1.0824 1.388 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.1848 120.1706 121.6483 109.4754 128.7591 102.6482 102.9395 113.1911 110.0725 106.484 109.6785 108.4745 108.7994 112.5257 111.0023 105.6075 116.007 106.7768 103.8987 109.9598 106.3171 111.1635 113.4521 106.6339 109.3795 111.5193 112.6908 109.0612 108.5443 107.6334 107.1793 109.6444 111.3291 111.9666 107.8702 107.4733 108.3967 111.0638 110.0353 111.2733 108.0727 108.2287 108.0538 110.2352 122.8384 126.9262 114.8194 124.88 120.2854 114.7003 121.8107 123.4883 120.2821 119.19 120.5277 119.5021 122.1456 118.351 119.0375 120.2522 120.7097 119.6524 119.7465 120.601 119.3394 119.4215 121.2391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 -83.5674 48.3224 160.3093 -67.4894 169.3146 50.3618 165.2551 -16.1658 -176.5046 -0.115 -65.2757 53.6304 174.1017 119.0907 -122.0032 -1.5319 0.3193 -179.5341 176.3774 -3.476 -0.1241 -179.8344 -0.3665 179.4794 0.3098 -179.9854 54.9563 -74.3947 170.3763 178.089 48.7381 -66.491 -64.1406 166.5084 51.2794 -53.6151 68.7568 -172.3497 -176.9652 -54.5933 64.3002 64.3282 -173.2999 -54.4064 169.2725 49.9868 -71.5346 -65.5613 175.153 53.6316 52.9444 -66.3413 172.1373 -60.0969 -179.7205 60.5453 177.7722 58.1485 -61.5857 58.5117 -61.112 179.1538 56.7191 -64.2592 176.835 -173.1978 65.8239 -53.0819 -56.3527 -177.331 63.7632 178.2131 -1.6389 -0.437 179.7109 -178.2794 1.2971 0.2271 179.8036 0.3836 -179.8953 -179.7663 -0.0452 0.0282 179.9616 -179.5643 0.3691 179.7447 -0.1279 0.0249 -179.8477 -179.9505 -0.078 0.1167 179.9892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00157 0.00213 0.00382 0.00397 0.00461 0.00593 0.00795 0.00971 0.01514 0.01709 0.01780 0.01796 0.02042 0.02393 0.02464 0.02631 0.02727 0.02913 0.02964 0.03718 0.04204 0.04382 0.04405 0.04509 0.04537 0.04583 0.04626 0.04682 0.04730 0.05183 0.05311 0.05753 0.05835 0.06896 0.07016 0.07221 0.07295 0.08725 0.10938 0.11144 0.11305 0.11578 0.11799 0.11847 0.11976 0.12321 0.12334 0.13259 0.14067 0.14227 0.14491 0.14621 0.15278 0.15363 0.16740 0.17360 0.17822 0.17891 0.18490 0.19024 0.19245 0.19607 0.20618 0.21449 0.22443 0.23174 0.24277 0.25016 0.25559 0.27032 0.27419 0.27537 0.28873 0.30725 0.31624 0.32708 0.32959 0.33007 0.33119 0.33171 0.33231 0.33393 0.33615 0.33823 0.34027 0.34156 0.34361 0.35339 0.36033 0.36201 0.36272 0.36536 0.36648 0.37259 0.37500 0.38629 0.40431 0.40618 0.42322 0.43590 0.46052 0.46742 0.46940 0.48934 0.50399 0.50642 0.56081 0.59492 Angle between quadratic step and forces= 66.37 degrees. 1 2 0.00029525 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.34187 2.70215 1.83572 2.68391 2.61363 2.58036 2.75868 2.54248 2.49407 2.50361 2.57648 2.94751 2.90882 2.90792 2.91292 2.91167 2.06603 2.05705 2.06468 2.06167 2.06690 2.06638 2.06893 2.06637 2.06845 2.06645 2.06458 2.03773 2.63956 2.63613 2.03842 2.62532 2.04680 2.63786 2.04198 2.63155 2.04553 2.62289 2.04558 1.88818 2.09737 2.12316 1.91071 2.24727 1.79155 1.79663 1.97556 1.92113 1.85850 1.91425 1.89324 1.89891 1.96394 1.93736 1.84320 2.02470 1.86361 1.81338 1.91916 1.85558 1.94017 1.98011 1.86111 1.90903 1.94638 1.96682 1.90348 1.89446 1.87856 1.87063 1.91366 1.94306 1.95419 1.88269 1.87576 1.89188 1.93843 1.92048 1.94209 1.88622 1.88895 1.88589 1.92397 2.14393 2.21528 2.00398 2.17957 2.09938 2.00190 2.12600 2.15528 2.09932 2.08026 2.10361 2.08571 2.13184 2.06561 2.07760 2.09880 2.10678 2.08833 2.08997 2.10488 2.08286 2.08430 2.11602 -1.45853 0.84338 2.79793 -1.17791 2.95510 0.87898 2.88425 -0.28215 -3.08059 -0.00201 -1.13928 0.93603 3.03865 2.07852 -2.12936 -0.02674 0.00557 -3.13346 3.07837 -0.06067 -0.00217 -3.13870 -0.00640 3.13251 0.00541 -3.14134 0.95917 -1.29843 2.97363 3.10824 0.85064 -1.16049 -1.11947 2.90612 0.89499 -0.93576 1.20003 -3.00807 -3.08863 -0.95283 1.12225 1.12274 -3.02465 -0.94957 2.95436 0.87243 -1.24851 -1.14426 3.05700 0.93605 0.92405 -1.15787 3.00436 -1.04889 -3.13671 1.05671 3.10271 1.01488 -1.07487 1.02122 -1.06660 3.12682 0.98993 -1.12154 3.08635 -3.02287 1.14884 -0.92645 -0.98354 -3.09501 1.11288 3.11041 -0.02860 -0.00763 3.13655 -3.11156 0.02264 0.00396 3.13816 0.00669 -3.13976 -3.13751 -0.00079 0.00049 3.14092 -3.13399 0.00644 3.13714 -0.00223 0.00043 -3.13893 -3.14073 -0.00136 0.00204 3.14140 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00000 0.00001 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 0.00001 0.00000 -0.00000 -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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -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 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00000 -0.00003 -0.00002 -0.00000 0.00003 0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00005 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00006 0.00003 0.00001 0.00002 0.00002 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00003 -0.00004 -0.00002 -0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00013 0.00011 0.00011 -0.00026 -0.00032 -0.00031 0.00005 0.00003 0.00021 -0.00001 0.00020 0.00026 0.00022 0.00047 0.00053 0.00050 0.00000 -0.00004 -0.00025 -0.00029 0.00002 0.00001 0.00001 0.00006 -0.00002 -0.00001 -0.00010 -0.00007 -0.00006 -0.00010 -0.00007 -0.00005 -0.00009 -0.00006 -0.00005 -0.00010 -0.00012 -0.00011 -0.00010 -0.00013 -0.00012 -0.00011 -0.00013 -0.00012 0.00001 0.00002 0.00000 -0.00004 -0.00003 -0.00005 -0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00000 0.00010 0.00004 0.00009 0.00006 0.00001 0.00005 0.00006 0.00001 0.00005 0.00001 0.00002 0.00003 0.00004 -0.00002 -0.00005 -0.00005 -0.00007 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00005 0.00005 -0.00002 -0.00004 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00002 -0.00004 -0.00001 -0.00000 -0.00003 -0.00002 -0.00000 0.00003 0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00005 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00006 0.00003 0.00001 0.00002 0.00002 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00003 -0.00004 -0.00002 -0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00013 0.00011 0.00011 -0.00026 -0.00032 -0.00031 0.00005 0.00003 0.00021 -0.00001 0.00020 0.00026 0.00022 0.00047 0.00053 0.00050 0.00000 -0.00004 -0.00025 -0.00029 0.00002 0.00001 0.00001 0.00006 -0.00002 -0.00001 -0.00010 -0.00007 -0.00006 -0.00010 -0.00007 -0.00005 -0.00009 -0.00006 -0.00005 -0.00010 -0.00012 -0.00011 -0.00010 -0.00013 -0.00012 -0.00011 -0.00013 -0.00012 0.00001 0.00002 0.00000 -0.00004 -0.00003 -0.00005 -0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00000 0.00010 0.00004 0.00009 0.00006 0.00001 0.00005 0.00006 0.00001 0.00005 0.00001 0.00002 0.00003 0.00004 -0.00002 -0.00005 -0.00005 -0.00007 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00005 0.00005 -0.00002 -0.00004 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00002 3.34183 2.70213 1.83572 2.68389 2.61361 2.58036 2.75871 2.54249 2.49409 2.50363 2.57649 2.94751 2.90881 2.90792 2.91293 2.91172 2.06603 2.05704 2.06467 2.06167 2.06690 2.06638 2.06892 2.06637 2.06845 2.06645 2.06458 2.03772 2.63956 2.63613 2.03842 2.62531 2.04680 2.63786 2.04197 2.63156 2.04553 2.62288 2.04558 1.88822 2.09738 2.12315 1.91072 2.24726 1.79155 1.79664 1.97549 1.92116 1.85851 1.91427 1.89325 1.89889 1.96392 1.93735 1.84324 2.02471 1.86361 1.81336 1.91918 1.85561 1.94016 1.98015 1.86107 1.90901 1.94638 1.96680 1.90349 1.89446 1.87856 1.87065 1.91364 1.94306 1.95420 1.88269 1.87575 1.89188 1.93842 1.92048 1.94208 1.88623 1.88895 1.88590 1.92396 2.14394 2.21529 2.00400 2.17955 2.09936 2.00189 2.12600 2.15528 2.09932 2.08025 2.10361 2.08571 2.13182 2.06562 2.07761 2.09880 2.10677 2.08834 2.08997 2.10488 2.08287 2.08431 2.11600 -1.45839 0.84350 2.79804 -1.17817 2.95477 0.87867 2.88429 -0.28212 -3.08037 -0.00202 -1.13908 0.93628 3.03887 2.07899 -2.12883 -0.02624 0.00557 -3.13350 3.07812 -0.06096 -0.00215 -3.13869 -0.00639 3.13256 0.00539 -3.14135 0.95907 -1.29850 2.97357 3.10814 0.85057 -1.16054 -1.11955 2.90606 0.89495 -0.93586 1.19992 -3.00818 -3.08873 -0.95296 1.12214 1.12263 -3.02478 -0.94969 2.95437 0.87245 -1.24851 -1.14430 3.05697 0.93600 0.92404 -1.15788 3.00434 -1.04892 -3.13675 1.05668 3.10273 1.01491 -1.07485 1.02122 -1.06660 3.12682 0.99003 -1.12149 3.08644 -3.02281 1.14885 -0.92640 -0.98348 -3.09500 1.11293 3.11041 -0.02859 -0.00760 3.13659 -3.11159 0.02259 0.00392 3.13809 0.00671 -3.13976 -3.13751 -0.00079 0.00052 3.14095 -3.13394 0.00649 3.13711 -0.00227 0.00042 -3.13896 -3.14072 -0.00135 0.00204 3.14142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001292 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.630871e-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 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7684 1.4299 0.9714 1.4203 1.3831 1.3655 1.4598 1.3454 1.3198 1.3249 1.3634 1.5598 1.5393 1.5388 1.5415 1.5408 1.0933 1.0885 1.0926 1.091 1.0938 1.0935 1.0948 1.0935 1.0946 1.0935 1.0925 1.0783 1.3968 1.395 1.0787 1.3893 1.0831 1.3959 1.0806 1.3926 1.0824 1.388 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.1848 120.1706 121.6483 109.4754 128.7591 102.6482 102.9395 113.1911 110.0725 106.484 109.6785 108.4745 108.7994 112.5257 111.0023 105.6075 116.007 106.7768 103.8987 109.9598 106.3171 111.1635 113.4521 106.6339 109.3795 111.5193 112.6908 109.0612 108.5443 107.6334 107.1793 109.6444 111.3291 111.9666 107.8702 107.4733 108.3967 111.0638 110.0353 111.2733 108.0727 108.2287 108.0538 110.2352 122.8384 126.9262 114.8194 124.88 120.2854 114.7003 121.8107 123.4883 120.2821 119.19 120.5277 119.5021 122.1456 118.351 119.0375 120.2522 120.7097 119.6524 119.7465 120.601 119.3394 119.4215 121.2391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 -83.5674 48.3224 160.3093 -67.4894 169.3146 50.3618 165.2551 -16.1658 -176.5046 -0.115 -65.2757 53.6304 174.1017 119.0907 -122.0032 -1.5319 0.3193 -179.5341 176.3774 -3.476 -0.1241 -179.8344 -0.3665 179.4794 0.3098 -179.9854 54.9563 -74.3947 170.3763 178.089 48.7381 -66.491 -64.1406 166.5084 51.2794 -53.6151 68.7568 -172.3497 -176.9652 -54.5933 64.3002 64.3282 -173.2999 -54.4064 169.2725 49.9868 -71.5346 -65.5613 175.153 53.6316 52.9444 -66.3413 172.1373 -60.0969 -179.7205 60.5453 177.7722 58.1485 -61.5857 58.5117 -61.112 179.1538 56.7191 -64.2592 176.835 -173.1978 65.8239 -53.0819 -56.3527 -177.331 63.7632 178.2131 -1.6389 -0.437 179.7109 -178.2794 1.2971 0.2271 179.8036 0.3836 -179.8953 -179.7663 -0.0452 0.0282 179.9616 -179.5643 0.3691 179.7447 -0.1279 0.0249 -179.8477 -179.9505 -0.078 0.1167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1721.3711786997 38 38 38 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 -0.0456452600 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.614896 0.000000 5.916390 2.767092 0.000000 6.944257 2.993675 2.358768 0.000000 7.520001 2.856823 2.986102 1.365469 0.000000 7.600879 4.857202 4.417830 2.190532 2.259350 0.000000 9.407622 2.487238 3.808104 3.176931 3.718687 4.717722 0.000000 8.196699 1.429915 2.370829 2.509086 3.030164 4.532304 1.559756 0.000000 6.818430 2.449077 1.420265 1.459832 2.467277 3.612594 2.629533 1.540792 0.000000 9.974848 2.994098 4.564265 3.149424 3.319454 4.029391 1.539283 2.587117 3.307521 0.000000 9.267368 3.820519 4.261145 3.623718 4.563345 4.976881 1.538807 2.539347 3.000595 2.516462 0.000000 10.588243 2.950083 4.821257 4.607785 4.956180 6.179106 1.541451 2.484618 3.902130 2.499844 2.504551 0.000000 7.013850 4.266494 3.465802 1.345422 2.213520 1.324853 3.900594 3.629016 2.529920 3.613429 3.955439 5.426714 0.000000 4.537996 4.120441 1.383075 2.981212 3.675519 4.637591 5.013969 3.685776 2.429919 5.693556 5.208362 6.122291 3.716321 0.000000 7.856193 4.097504 4.118527 2.096568 1.319804 1.363417 4.555851 4.173478 3.500863 3.807516 5.221247 5.866764 2.103115 4.548894 0.000000 4.025110 4.805935 2.342172 4.117669 4.483005 5.635059 6.149738 4.694441 3.650370 6.816825 6.494388 7.116311 4.904247 1.396794 5.354822 0.000000 4.033363 5.096789 2.462828 3.230357 4.203189 4.462452 5.426661 4.374540 2.914927 6.039535 5.258758 6.691090 3.458995 1.394982 4.777643 2.421218 0.000000 2.734939 6.180594 3.632742 5.158690 5.557621 6.364139 7.404122 6.002986 4.831957 8.039055 7.601202 8.430821 5.702472 2.416216 6.234296 1.389257 2.800857 0.000000 2.732278 6.411731 3.711460 4.481040 5.333282 5.350236 6.818133 5.758601 4.303759 7.393346 6.579311 8.078919 4.517124 2.410886 5.743747 2.786832 1.395897 2.422899 0.000000 1.768440 6.856579 4.148511 5.291797 5.906487 6.225467 7.675764 6.434380 5.077390 8.274464 7.622005 8.839235 5.524370 2.769557 6.390989 2.397352 2.406672 1.392554 1.387972 0.000000 8.181349 2.020187 2.496382 3.383013 4.003941 5.492502 2.147688 1.093294 2.092512 3.489402 2.784664 2.587175 4.474386 3.755373 5.188540 4.667223 4.494720 5.960906 5.829901 6.437913 0.000000 6.714461 3.376921 2.078076 2.055676 3.322735 3.890306 2.824395 2.161491 1.088542 3.647871 2.594163 4.133695 2.613888 2.683924 4.132768 4.041644 2.693911 5.053214 4.056871 5.042660 2.429561 0.000000 10.230687 2.651910 4.699143 3.388835 3.120427 4.237220 2.190190 2.807870 3.650529 1.092579 3.480918 2.789399 4.045153 5.892527 3.664776 6.859401 6.432796 8.128911 7.774280 8.515801 3.752436 4.251009 0.000000 9.424154 3.458384 4.445916 2.569513 2.838785 3.035737 2.203470 2.941142 3.125719 1.090987 2.750396 3.474091 2.705081 5.384149 3.044422 6.564518 5.546849 7.683773 6.835649 7.785477 3.930566 3.383916 1.772619 0.000000 10.946607 3.954694 5.596428 4.157050 4.347296 4.766563 2.159944 3.516516 4.300946 1.093758 2.774814 2.671096 4.425353 6.712933 4.670883 7.872343 6.972459 9.082505 8.316890 9.263086 4.281186 4.486862 1.764664 1.758255 0.000000 10.288220 4.633875 5.346701 4.548436 5.396704 5.629243 2.166791 3.483337 4.067713 2.793863 1.093481 2.674687 4.730829 6.296352 5.927739 7.587637 6.290584 8.686835 7.582961 8.669378 3.708480 3.658932 3.802940 3.125954 2.605530 0.000000 8.978066 4.080575 4.151568 4.101874 5.141890 5.695189 2.189094 2.716166 3.133245 3.480707 1.094829 2.810381 4.540083 5.028540 5.934121 6.266844 5.082719 7.335539 6.356641 7.358905 2.526139 2.562458 4.339494 3.753142 3.793792 1.768922 0.000000 8.676093 4.194239 4.136894 3.129507 4.223762 4.206723 2.196011 2.898213 2.798459 2.732770 1.093478 3.473533 3.141297 4.871609 4.689327 6.233483 4.687117 7.229117 5.948723 7.092218 3.322286 2.206339 3.743503 2.512823 3.085996 1.763359 1.774820 0.000000 10.464470 3.321133 4.826763 5.082429 5.574011 6.855412 2.187918 2.721989 4.097131 3.467589 2.742166 1.094578 5.956093 6.083789 6.588707 7.023561 6.670735 8.312708 8.021066 8.738186 2.358419 4.205940 3.802705 4.342126 3.682905 2.979707 2.602079 3.786554 0.000000 11.477073 3.948165 5.801199 5.316983 5.672785 6.634706 2.174127 3.453801 4.757725 2.717063 2.747569 1.093519 5.951847 7.063186 6.424681 8.122535 7.513484 9.414255 8.897992 9.743620 3.611210 4.865746 3.119547 3.703861 2.425681 2.460981 3.186827 3.720282 1.771024 0.000000 10.886072 2.619224 4.987618 4.841414 4.899339 6.399734 2.189001 2.728061 4.240040 2.763515 3.470931 1.092531 5.796580 6.354135 5.858573 7.201440 7.100013 8.565202 8.483969 9.119278 2.914560 4.711231 2.606539 3.800658 3.025285 3.700959 3.804647 4.339568 1.771971 1.769155 0.000000 8.511877 0.971420 2.912881 2.560173 2.055392 4.160428 2.839254 1.963494 2.525472 2.867149 4.162722 3.552961 3.789233 4.139359 3.249460 4.815820 5.059382 6.141400 6.335689 6.782255 2.810712 3.543698 2.360838 3.117852 3.892754 4.960186 4.599766 4.338056 4.107106 4.433215 3.203554 0.000000 6.878435 4.925224 3.824622 2.132223 3.240509 2.152808 4.152712 4.020330 2.854227 4.067713 3.791829 5.688352 1.078318 3.905457 3.160508 5.194010 3.302327 5.867883 4.281399 5.471121 4.706673 2.497773 4.711639 3.176267 4.746481 4.518117 4.271839 2.807225 6.109437 6.140181 6.232048 4.605444 0.000000 8.503202 4.699508 4.994377 3.137293 2.099119 2.155327 5.358465 5.014311 4.488073 4.437912 6.148730 6.550486 3.144196 5.413250 1.078686 6.053454 5.716190 6.888033 6.591176 7.117674 6.045257 5.186333 4.090038 3.752963 5.217560 6.788519 6.908076 5.669782 7.341324 7.068303 6.405942 3.764429 4.172902 0.000000 4.886931 4.486919 2.524865 4.449233 4.572218 6.083174 6.199152 4.663238 3.920482 6.872967 6.761763 6.993727 5.432657 2.144732 5.571023 1.083118 3.395942 2.152173 3.869847 3.385952 4.591747 4.510944 6.767848 6.756158 7.943046 7.844693 6.544430 6.647732 6.889832 8.047612 6.928148 4.543180 5.863709 6.167352 0.000000 4.865007 5.079013 2.769670 2.926828 4.123410 4.038801 4.914393 4.132892 2.672110 5.489887 4.521550 6.260292 2.889987 2.172019 4.588276 3.413364 1.080569 3.881044 2.132771 3.375058 4.329220 2.127293 6.035711 4.932400 6.332096 5.491818 4.407319 3.826210 6.289418 6.973624 6.795821 5.045111 2.467819 5.606194 4.304480 0.000000 2.877458 6.865719 4.490318 6.088302 6.340213 7.256280 8.297110 6.839706 5.770329 8.928396 8.581099 9.244873 6.682849 3.398374 7.018694 2.148715 3.883303 1.082448 3.403880 2.156499 6.758378 6.066997 8.935033 8.612373 9.989789 9.672010 8.297002 8.256951 9.101343 10.260876 9.298129 6.827243 6.908227 7.572784 2.484778 4.963451 0.000000 2.872937 7.232215 4.603138 5.048427 5.989704 5.621299 7.352360 6.456183 4.973693 7.876863 6.922738 8.669360 4.814575 3.391694 6.233429 3.869305 2.149350 3.403890 1.082475 2.151250 6.552141 4.550222 8.356984 7.234369 8.727545 7.853809 6.712249 6.184101 8.624140 9.408020 9.165021 7.135789 4.377854 7.090174 4.952316 2.446145 4.298452 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8515,-.0486,.422;2.4381,-1.0312,-1.7072;-.1053,-.9991,-.6177;.9936,1.0138,-.0659;1.2953,1.5527,-1.2837;1.0279,3.1795,.2611;3.5243,-.8153,.5199;2.2387,-1.1524,-.2965;.9505,-.4303,.1432;4.1013,.5744,.1955;3.2343,-.9169,2.0277;4.5734,-1.8798,.1429;.8436,2.0004,.8364;-1.4215,-.7185,-.2986;1.3049,2.8482,-1.0321;-2.3493,-1.0578,-1.286;-1.8496,-.169,.91;-3.7071,-.8592,-1.0694;-3.2132,.0352,1.1276;-4.1255,-.3111,.1405;2.0208,-2.2091,-.1199;.7949,-.5863,1.2093;4.2688,.6985,-.877;3.4618,1.3872,.5431;5.0669,.6862,.6968;4.1729,-.8689,2.5866;2.7435,-1.8636,2.2759;2.601,-.0975,2.3785;4.2211,-2.8854,.3934;5.503,-1.7,.6901;4.799,-1.8531,-.9257;2.3229,-.0978,-1.9506;.6089,1.8146,1.8724;1.5124,3.5753,-1.8014;-1.9969,-1.4789,-2.2197;-1.1585,.1015,1.6954;-4.4258,-1.1239,-1.8343;-3.5499,.4607,2.0642; 0.6361648 0.1545698 0.1431530 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= 556 RedAO= T EigKep= 1.11D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 7.92D-07 NBFU= 555 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= 570 570 570 570 570 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53444986385 -1319.53444986 1 1.314778186643e+03 -6.536899616222e+03 2.181253711258e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11759 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.72D-14 1.00D-09 XBig12= 2.05D+02 7.28D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.72D-14 1.00D-09 XBig12= 2.93D+01 1.43D+00. 114 vectors produced by pass 2 Test12= 3.72D-14 1.00D-09 XBig12= 2.46D-01 4.29D-02. 114 vectors produced by pass 3 Test12= 3.72D-14 1.00D-09 XBig12= 1.16D-03 2.97D-03. 114 vectors produced by pass 4 Test12= 3.72D-14 1.00D-09 XBig12= 2.85D-06 2.17D-04. 102 vectors produced by pass 5 Test12= 3.72D-14 1.00D-09 XBig12= 5.53D-09 8.71D-06. 41 vectors produced by pass 6 Test12= 3.72D-14 1.00D-09 XBig12= 7.82D-12 2.63D-07. 3 vectors produced by pass 7 Test12= 3.72D-14 1.00D-09 XBig12= 8.97D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 716 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.473 -5.527 258.732 -8.338 20.456 282.655 321.251 -7.353 269.320 -10.400 27.023 305.326 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT74539.700S Wed Sep 1 06:54:34 2021 -101.55821 -19.17238 -19.12801 -14.41377 -14.35679 -14.32291 -10.28839 -10.25255 -10.25061 -10.23888 -10.23429 -10.23399 -10.19269 -10.19215 -10.18885 -10.18595 -10.18575 -10.15269 -10.14981 -10.14912 -9.47276 -7.23720 -7.22767 -7.22739 -1.11005 -1.08035 -1.03097 -0.92010 -0.89738 -0.86385 -0.84343 -0.81930 -0.77302 -0.76615 -0.72253 -0.68447 -0.68191 -0.66814 -0.64899 -0.63875 -0.62230 -0.59702 -0.57208 -0.54898 -0.54228 -0.52641 -0.49602 -0.49049 -0.48296 -0.46954 -0.46498 -0.45544 -0.45159 -0.43947 -0.43690 -0.43010 -0.42106 -0.41372 -0.39899 -0.39132 -0.38651 -0.37861 -0.37547 -0.37266 -0.36125 -0.35871 -0.35213 -0.33669 -0.32644 -0.32486 -0.32243 -0.32110 -0.31002 -0.30405 -0.28928 -0.28320 -0.27328 -0.23943 -0.03065 -0.02290 -0.01918 0.00287 0.00725 0.01211 0.02004 0.02301 0.02360 0.03177 0.03678 0.03919 0.04426 0.04623 0.04734 0.05651 0.05798 0.06054 0.06903 0.07127 0.07329 0.07749 0.07968 0.08325 0.08725 0.08792 0.09465 0.09971 0.10491 0.10702 0.11217 0.11508 0.11885 0.12155 0.12503 0.12930 0.13216 0.13297 0.13656 0.13771 0.14302 0.14741 0.15122 0.15415 0.15663 0.15922 0.16224 0.16413 0.17084 0.17271 0.17796 0.17937 0.18368 0.19132 0.19263 0.19634 0.19766 0.19839 0.20325 0.20531 0.20784 0.21015 0.21336 0.21651 0.21822 0.22145 0.22242 0.22540 0.22771 0.23199 0.23411 0.23788 0.24060 0.24224 0.24550 0.25049 0.25379 0.25440 0.25667 0.25879 0.26092 0.26515 0.27004 0.27573 0.27744 0.28051 0.28604 0.29080 0.29265 0.29493 0.29864 0.30059 0.30825 0.30866 0.31168 0.31974 0.32558 0.32832 0.33469 0.33879 0.33992 0.34511 0.35130 0.35377 0.35978 0.36173 0.36691 0.37571 0.38378 0.38857 0.40119 0.40952 0.41517 0.42693 0.42887 0.43651 0.43865 0.44599 0.44799 0.45830 0.46094 0.46405 0.47359 0.48936 0.49152 0.49749 0.51010 0.51650 0.52538 0.53128 0.54489 0.54683 0.55933 0.56728 0.57028 0.57282 0.58215 0.58523 0.59130 0.59789 0.60068 0.60336 0.60734 0.61353 0.62628 0.63011 0.64154 0.64351 0.65465 0.65860 0.66044 0.66438 0.67463 0.67674 0.68636 0.69225 0.69385 0.69528 0.70517 0.71216 0.71684 0.72084 0.72674 0.72890 0.73830 0.74118 0.74508 0.74930 0.75618 0.76292 0.76888 0.78269 0.78871 0.79550 0.80160 0.80862 0.82054 0.82478 0.84182 0.84820 0.84988 0.85433 0.85641 0.86293 0.86966 0.87290 0.87892 0.88330 0.89309 0.90545 0.91366 0.92013 0.92642 0.92809 0.93687 0.95103 0.95515 0.98074 0.98756 0.99933 1.00277 1.00840 1.01788 1.03154 1.04062 1.04528 1.06291 1.07171 1.07747 1.08598 1.09521 1.09671 1.11458 1.11862 1.12800 1.14468 1.15407 1.16605 1.17446 1.17775 1.19955 1.20368 1.21933 1.22336 1.24267 1.25105 1.27010 1.27849 1.29110 1.29847 1.30689 1.32846 1.33121 1.34885 1.35613 1.37752 1.40484 1.41191 1.42209 1.42668 1.46240 1.47100 1.47886 1.48136 1.48773 1.49633 1.51043 1.51872 1.52181 1.53579 1.54196 1.55028 1.55657 1.56779 1.57596 1.58626 1.59993 1.60730 1.61505 1.62317 1.62716 1.63742 1.65249 1.65588 1.66593 1.67423 1.68012 1.68315 1.69725 1.69865 1.70277 1.72144 1.73047 1.74015 1.74604 1.75233 1.76771 1.77048 1.77776 1.78485 1.78901 1.79918 1.81014 1.82919 1.83763 1.85052 1.85358 1.86362 1.86869 1.87626 1.90315 1.90618 1.91290 1.92953 1.93158 1.94180 1.94906 1.96285 1.96653 1.97531 1.99498 2.01356 2.01786 2.02497 2.03766 2.05459 2.06691 2.08583 2.08642 2.09731 2.10668 2.11996 2.13016 2.14929 2.16661 2.18922 2.19668 2.20771 2.21355 2.25248 2.26033 2.27266 2.28719 2.28774 2.29647 2.31151 2.31883 2.32768 2.34551 2.35810 2.39124 2.40681 2.41863 2.42172 2.44564 2.45351 2.45623 2.46499 2.47893 2.49278 2.50674 2.53293 2.53941 2.54003 2.54681 2.55049 2.56153 2.57157 2.58141 2.60099 2.61233 2.61459 2.62996 2.63506 2.65666 2.65975 2.66206 2.66760 2.69550 2.70228 2.70509 2.71899 2.73035 2.74423 2.75718 2.76159 2.76573 2.78106 2.79455 2.79817 2.80538 2.81516 2.82830 2.83092 2.83927 2.85745 2.86648 2.87095 2.88909 2.91300 2.91583 2.93053 2.93876 2.94858 2.95595 2.97977 2.99994 3.03019 3.04845 3.05572 3.06182 3.08178 3.09191 3.12582 3.13623 3.15395 3.16710 3.18166 3.19122 3.20993 3.22941 3.25442 3.27709 3.28175 3.29320 3.31274 3.33156 3.37926 3.43070 3.45824 3.50595 3.55603 3.58608 3.61205 3.63938 3.65985 3.70591 3.72538 3.79036 3.80290 3.80771 3.80864 3.83384 3.83821 3.83965 3.86444 3.87835 3.93396 3.94188 3.98194 4.00010 4.03514 4.05653 4.14335 4.16025 4.18294 4.20401 4.25071 4.30051 4.30430 4.34896 4.48295 4.68035 4.80876 4.84289 5.06243 5.10895 5.17081 5.41610 5.43483 5.44599 5.68034 5.82416 9.77411 23.57896 23.78445 23.81663 23.82086 23.90708 23.94010 23.96449 23.96987 23.98983 23.99886 24.02091 24.03562 24.09476 24.17353 25.82819 26.12611 26.58965 35.50759 35.53167 35.69551 49.96222 50.00382 215.76516 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.325745 -0.345421 0.048833 0.328945 -0.373947 -0.206823 0.556569 -0.132007 -0.716498 -0.711816 -0.613306 -0.557991 -0.102677 -0.748625 -0.068151 -0.279345 0.409604 -0.794438 -0.324783 1.008120 0.193013 0.246633 0.169470 0.152800 0.163326 0.164263 0.163094 0.150534 0.151564 0.156201 0.158697 0.295151 0.215851 0.187893 0.172233 0.180885 0.189614 0.186789 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N N C C C C C C C C C C C C C C 0.325745 -0.050271 0.048833 0.328945 -0.373947 -0.206823 0.556569 0.061006 -0.469865 -0.226220 -0.135415 -0.091529 0.113174 -0.748625 0.119742 -0.107111 0.590489 -0.604824 -0.137994 1.008120 -0.00000 8.48522357e-01 -3.32806259e-01 1.89336098e+00 3.19473449e+02 -5.52674502e+00 2.58732133e+02 -8.33842903e+00 2.04560073e+01 2.82654685e+02 -7.8565 0.0019 0.0022 0.0027 5.1862 15.7049 17.5886 38.2811 52.0579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3336 37.7806 51.9998 78.5460 83.8472 98.9977 116.9686 150.3249 181.5038 196.3068 216.7358 247.8350 262.2267 284.5736 293.6937 315.6230 319.3489 329.8551 334.1963 376.5062 382.4970 406.1151 417.3123 429.5441 468.3821 493.0024 510.5662 550.1750 561.0924 634.2601 642.7868 655.2399 678.6178 716.0330 723.9765 772.4832 816.2485 823.9016 843.5481 855.3108 893.9979 899.8125 916.9967 938.4247 944.3762 947.7237 957.4966 970.9466 980.0205 987.4641 1014.7599 1017.8508 1040.9854 1048.0500 1067.9180 1094.9654 1105.8162 1136.7303 1140.4766 1194.7419 1211.7115 1215.6555 1226.2178 1231.9078 1246.0268 1267.1582 1296.5799 1317.6146 1322.3663 1324.9931 1360.1349 1365.0279 1393.7054 1397.6641 1405.9026 1422.1467 1425.2999 1432.5758 1449.0499 1469.2647 1475.3844 1478.2672 1481.2907 1497.5644 1504.3999 1510.8507 1511.8795 1540.2082 1616.9330 1626.6326 3017.9370 3021.9243 3036.2178 3061.6355 3082.1886 3085.2338 3089.0415 3091.6711 3097.9210 3117.0887 3131.1096 3193.6373 3201.5404 3207.8620 3227.2229 3265.1935 3271.9623 3659.6887 6.9528 4.2771 3.2682 5.4584 4.7761 5.7592 6.1956 5.9847 5.8226 5.4973 6.1192 1.0659 1.8950 2.9749 2.0769 1.9417 4.6526 2.2478 2.6297 2.9039 3.6572 2.3607 7.1043 3.1172 2.9486 1.1101 2.8666 2.9461 4.5221 4.6704 6.4755 6.6113 3.1060 4.1418 5.3105 4.4890 3.4496 1.3648 1.5659 4.3696 1.4519 3.2641 1.4105 5.9808 1.7661 1.7155 1.3214 1.2370 1.3293 2.9756 5.3259 3.7290 1.6338 1.8326 2.8823 2.7878 2.9918 1.7710 1.4818 1.2982 2.5400 2.4356 1.8612 2.5055 3.8044 2.6596 2.2581 2.5175 2.6516 1.3198 3.9233 1.3014 1.2473 1.2390 1.2334 1.7359 1.2977 2.9936 1.2479 2.4613 1.0475 1.0460 1.0485 1.0627 1.0595 1.0612 2.1827 3.5379 6.2905 6.6066 1.0355 1.0361 1.0384 1.0855 1.1022 1.1013 1.1018 1.1006 1.1014 1.1001 1.0859 1.0897 1.0914 1.0960 1.0927 1.0967 1.1005 1.0671 0.0011 0.0036 0.0052 0.0198 0.0198 0.0333 0.0499 0.0797 0.1130 0.1248 0.1694 0.0386 0.0768 0.1419 0.1055 0.1140 0.2796 0.1441 0.1730 0.2425 0.3153 0.2294 0.7289 0.3389 0.3811 0.1590 0.4403 0.5254 0.8388 1.1070 1.5764 1.6724 0.8428 1.2512 1.6400 1.5782 1.3542 0.5458 0.6565 1.8834 0.6837 1.5571 0.6988 3.1032 0.9280 0.9078 0.7138 0.6871 0.7522 1.7095 3.2312 2.2762 1.0431 1.1860 1.9367 1.9693 2.1555 1.3483 1.1356 1.0918 2.1973 2.1207 1.6488 2.2403 3.4801 2.5161 2.2366 2.5751 2.7319 1.3652 4.2763 1.4287 1.4275 1.4260 1.4364 2.0685 1.5533 3.6198 1.5438 3.1305 1.3434 1.3467 1.3555 1.4042 1.4128 1.4272 2.9395 4.9449 9.6899 10.2993 5.5565 5.5748 5.6401 5.9952 6.1693 6.1763 6.1943 6.1984 6.2278 6.2974 6.2727 6.5481 6.5912 6.6448 6.7049 6.8892 6.9418 8.4209 0.2940 0.8756 0.1136 1.8691 0.6821 0.1330 0.6961 5.1812 3.8404 2.1408 5.7436 0.5178 4.6067 0.3037 0.6588 3.3915 1.4373 5.3883 2.6905 4.6247 5.1319 0.5708 7.3943 0.1265 1.9036 252.5168 20.6999 15.2910 22.6902 23.0116 2.2299 39.1509 76.2789 3.9299 10.8513 38.4572 37.5895 2.2394 140.4842 22.8439 30.1296 60.3553 5.2709 14.9192 0.1595 12.9048 1.2008 6.0606 1.0334 146.5270 67.6278 36.3286 39.5981 102.0177 175.2326 49.5746 109.0934 30.4935 77.4522 147.6742 51.8869 253.4081 30.7208 221.2959 63.5864 0.6465 59.7473 19.5649 30.7016 4.1392 39.0667 4.5179 15.6946 16.7707 1.1174 12.2480 1.1610 0.9175 80.9515 100.8178 1.1023 6.8431 3.8887 13.5950 11.9629 32.1000 274.6739 102.7115 26.4310 13.0974 43.5640 47.5919 38.7641 31.7770 2.1726 113.7478 32.1519 56.3039 73.7517 53.6064 6.3637 2.8008 1.2616 0.4861 2.5753 0.3475 10.6290 372.2810 0.05 0.19 -0.10 -0.03 -0.04 0.01 0.03 -0.15 0.10 -0.06 -0.09 0.06 -0.15 -0.08 0.04 -0.18 -0.09 0.05 0.07 0.06 -0.05 0.05 -0.03 0.02 0.03 -0.09 0.07 -0.02 0.08 -0.12 0.14 0.09 -0.03 0.10 0.10 -0.07 -0.08 -0.10 0.06 0.03 -0.09 0.06 -0.22 -0.08 0.04 0.05 0.02 0.01 0.02 -0.12 0.07 0.05 0.10 -0.04 0.02 -0.03 0.02 0.04 0.07 -0.03 0.12 -0.04 0.04 0.07 -0.10 0.07 -0.06 0.05 -0.13 -0.05 0.06 -0.12 -0.01 0.14 -0.15 0.16 0.15 -0.08 0.20 0.07 0.02 0.11 0.07 -0.03 0.17 0.09 -0.02 0.12 0.17 -0.12 0.05 0.08 -0.08 -0.08 -0.05 -0.00 -0.02 -0.11 0.07 -0.31 -0.07 0.03 0.06 0.04 0.00 0.00 -0.20 0.11 0.07 0.18 -0.08 0.01 -0.05 0.03 0.04 0.04 0.08 0.08 0.03 0.00 0.01 -0.03 -0.04 -0.01 -0.01 -0.07 0.06 -0.03 -0.06 -0.14 0.00 -0.13 -0.02 -0.02 0.06 0.02 0.00 -0.01 0.01 -0.01 -0.04 -0.07 0.04 0.21 -0.07 -0.17 0.04 0.04 0.07 0.00 -0.13 0.01 -0.11 0.02 -0.01 -0.02 -0.02 -0.02 -0.10 0.00 0.10 -0.05 0.04 -0.11 0.03 0.01 0.11 -0.02 0.05 -0.09 0.06 0.03 0.02 0.03 0.01 -0.00 -0.04 0.00 0.01 -0.04 -0.07 0.16 0.23 -0.11 -0.03 0.29 -0.08 0.03 0.24 -0.10 -0.18 0.08 -0.04 -0.21 -0.06 -0.12 -0.23 0.09 0.07 0.02 -0.13 0.00 0.04 0.08 0.10 0.19 0.02 0.07 0.03 0.02 -0.21 0.03 -0.12 0.01 -0.03 -0.10 -0.02 0.17 -0.09 0.05 -0.19 0.04 -0.01 0.20 -0.03 0.07 -0.16 0.10 0.01 -0.04 0.05 0.02 -0.05 0.00 0.00 0.02 -0.06 0.01 -0.01 -0.01 0.02 0.01 0.00 -0.03 -0.01 0.01 -0.01 0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.03 0.06 -0.05 -0.12 -0.05 0.19 0.02 -0.05 -0.08 0.15 -0.03 -0.02 -0.00 0.00 0.02 -0.05 -0.00 0.01 0.01 0.00 0.16 -0.09 0.01 -0.10 0.01 0.00 0.15 -0.06 0.02 -0.12 0.04 0.01 -0.00 0.01 -0.00 -0.01 0.02 -0.03 -0.02 -0.03 0.14 -0.19 -0.13 0.07 0.02 -0.27 0.03 -0.02 -0.07 -0.06 0.19 0.03 -0.11 0.24 0.10 -0.00 0.26 -0.08 -0.09 -0.03 0.29 -0.04 -0.04 0.13 -0.05 -0.23 0.15 0.04 -0.05 -0.02 -0.05 -0.03 -0.01 0.00 0.02 0.03 -0.01 0.26 -0.14 0.02 -0.19 0.03 -0.00 0.25 -0.09 0.02 -0.22 0.09 0.07 0.14 0.07 0.11 0.10 -0.06 0.01 -0.04 -0.15 -0.04 -0.03 -0.04 -0.09 0.04 -0.02 0.01 -0.05 0.10 -0.04 0.03 0.03 0.02 0.02 -0.08 -0.02 -0.04 -0.11 0.00 0.01 0.03 -0.17 0.08 0.01 -0.03 0.00 0.15 0.02 -0.08 0.03 0.01 -0.10 -0.08 -0.06 0.03 0.06 -0.05 -0.21 0.01 0.07 -0.02 -0.10 -0.04 -0.17 0.06 0.09 0.02 -0.05 0.03 -0.03 0.02 0.04 0.01 -0.14 -0.04 -0.09 -0.12 0.12 -0.04 0.04 -0.03 0.03 -0.08 -0.05 0.03 0.13 -0.21 0.04 0.08 -0.24 0.11 -0.01 -0.15 0.12 -0.05 -0.05 0.02 0.20 -0.06 0.03 0.19 0.03 -0.06 0.16 0.07 0.10 -0.03 0.07 -0.14 0.03 -0.08 0.07 0.10 -0.11 -0.30 0.03 0.10 0.01 -0.14 -0.08 -0.23 0.13 0.14 0.11 -0.07 -0.03 0.03 0.02 -0.04 -0.08 0.01 -0.04 -0.05 -0.03 -0.04 -0.05 -0.02 0.07 -0.05 0.00 0.25 -0.06 0.04 -0.04 0.11 -0.00 -0.02 -0.01 0.02 -0.06 -0.04 -0.02 -0.14 0.15 0.00 -0.01 0.09 0.00 0.05 0.20 -0.02 0.07 -0.05 0.00 -0.04 -0.05 -0.03 0.25 -0.06 0.04 -0.05 0.01 -0.04 -0.03 -0.10 -0.00 -0.05 0.03 -0.02 -0.02 -0.08 0.02 -0.04 -0.02 0.00 0.04 -0.01 0.07 -0.07 -0.04 -0.02 -0.26 0.23 -0.01 -0.12 0.11 0.13 -0.09 0.17 -0.10 -0.01 0.19 -0.01 0.09 0.04 0.01 -0.09 0.02 0.00 0.13 0.17 -0.06 0.03 0.26 0.01 0.07 0.26 -0.01 -0.02 -0.08 -0.02 0.02 -0.05 -0.01 0.37 -0.07 0.07 -0.07 0.04 -0.06 -0.02 -0.13 -0.00 -0.06 0.08 -0.03 -0.01 -0.12 0.04 -0.01 0.10 -0.07 -0.03 0.03 -0.03 -0.01 0.01 0.03 0.01 0.05 -0.01 0.29 0.06 0.06 -0.14 0.05 -0.01 0.01 -0.00 -0.05 -0.01 0.03 -0.03 0.00 0.05 -0.00 0.07 -0.03 -0.07 0.02 0.04 -0.04 -0.04 -0.06 -0.04 -0.24 0.05 -0.05 -0.02 -0.08 0.07 0.20 0.06 0.06 -0.01 -0.13 0.08 -0.03 -0.12 0.08 -0.01 -0.12 0.06 -0.04 -0.11 0.06 -0.02 -0.08 0.04 -0.03 0.04 -0.03 0.02 0.06 -0.00 0.10 -0.07 -0.07 0.08 -0.00 -0.12 0.06 -0.05 -0.05 0.03 0.02 -0.05 -0.01 0.07 -0.02 0.06 0.07 -0.06 -0.08 -0.03 -0.00 -0.02 -0.08 -0.07 -0.06 -0.10 -0.05 0.05 0.05 0.00 -0.49 0.05 -0.11 0.38 0.06 0.12 -0.00 -0.13 0.09 -0.04 -0.12 0.09 -0.00 -0.12 0.05 -0.05 -0.11 0.06 -0.01 0.05 -0.10 0.01 0.18 -0.01 -0.00 -0.02 0.08 -0.05 0.06 -0.04 -0.19 0.02 -0.09 0.22 0.06 -0.06 -0.01 -0.01 0.01 -0.01 0.08 -0.02 -0.00 0.06 0.02 0.06 -0.04 0.04 -0.04 -0.03 0.00 -0.07 -0.07 0.01 0.20 0.08 -0.02 -0.01 -0.08 0.10 -0.03 0.03 -0.10 0.03 -0.00 0.05 -0.03 -0.20 0.14 0.02 0.00 0.01 -0.04 -0.22 0.12 -0.01 -0.09 0.04 -0.03 0.07 -0.10 0.05 0.11 0.03 0.14 -0.06 0.05 0.05 -0.02 -0.02 0.03 -0.06 0.11 -0.05 -0.15 0.02 -0.14 0.01 -0.03 0.03 0.02 0.02 -0.13 -0.05 0.02 -0.05 -0.12 -0.01 -0.09 -0.10 0.00 -0.11 0.18 0.03 0.34 0.10 0.02 -0.09 0.00 -0.14 0.06 0.08 0.02 -0.03 -0.22 0.15 0.05 0.10 -0.05 -0.08 -0.30 0.14 -0.06 -0.08 0.01 0.10 0.30 -0.08 -0.03 -0.18 0.13 -0.06 -0.09 -0.02 0.06 -0.10 0.00 0.02 -0.10 -0.02 0.03 0.02 -0.02 0.06 0.05 -0.11 0.02 -0.09 0.01 0.09 0.00 0.00 -0.05 0.05 -0.04 0.02 -0.01 0.05 -0.07 -0.09 -0.04 -0.02 -0.00 0.07 0.11 -0.11 -0.00 -0.01 0.05 0.04 -0.04 0.09 0.03 -0.01 0.10 -0.00 -0.04 0.16 -0.02 -0.03 0.11 -0.02 0.14 0.01 -0.27 0.12 -0.08 0.02 0.26 -0.05 0.02 0.03 0.03 -0.15 0.00 0.03 0.16 -0.07 -0.08 0.01 -0.18 0.11 -0.06 0.04 0.13 -0.06 0.03 0.02 0.15 0.04 0.04 0.01 -0.00 -0.10 0.04 -0.11 0.32 0.06 -0.15 -0.07 -0.05 0.21 -0.12 0.02 -0.00 0.02 0.06 -0.06 0.07 0.06 0.00 0.10 -0.02 -0.05 0.19 -0.04 0.14 -0.01 0.07 -0.18 0.14 0.08 0.03 -0.08 0.03 -0.16 0.02 0.07 -0.04 -0.06 0.06 0.05 0.04 -0.05 -0.06 0.00 0.01 -0.09 0.06 0.09 -0.09 0.02 0.11 -0.04 -0.02 -0.02 0.03 0.01 0.03 -0.16 -0.06 -0.09 -0.10 0.09 0.01 0.04 -0.07 -0.08 0.09 -0.05 -0.01 0.05 -0.05 -0.10 0.08 -0.03 -0.10 0.06 -0.00 -0.09 0.11 0.03 -0.09 0.10 0.02 -0.08 -0.09 0.06 0.06 -0.12 0.01 0.10 -0.10 -0.02 -0.03 -0.02 -0.01 0.01 -0.01 -0.03 -0.07 0.07 -0.00 -0.03 0.03 0.02 0.06 0.06 0.02 0.06 -0.20 -0.03 -0.01 -0.08 -0.11 -0.22 -0.31 -0.11 -0.12 -0.33 0.14 0.13 -0.18 0.18 0.01 0.21 -0.12 -0.04 0.05 -0.07 -0.09 0.10 -0.06 -0.11 0.04 0.01 -0.07 0.11 0.04 -0.10 -0.10 0.07 0.08 0.12 0.13 0.09 -0.02 0.07 -0.10 0.02 -0.02 0.07 -0.01 -0.08 0.03 -0.00 -0.00 -0.06 0.11 -0.00 0.05 0.05 0.03 0.07 -0.02 -0.01 0.03 0.15 -0.02 0.03 0.26 0.01 0.08 0.06 -0.03 -0.04 0.02 0.03 0.01 -0.06 -0.01 -0.12 -0.02 -0.07 -0.05 -0.11 -0.02 -0.09 -0.08 -0.04 -0.11 -0.12 -0.05 -0.05 -0.07 -0.08 -0.06 -0.12 -0.06 -0.03 0.07 0.02 0.02 -0.09 -0.07 0.01 0.16 -0.05 0.03 0.16 -0.00 0.01 0.15 -0.04 0.03 0.31 0.17 -0.02 0.42 -0.04 0.16 0.18 -0.06 0.10 0.06 -0.02 -0.00 0.11 -0.05 -0.12 -0.04 -0.04 -0.06 -0.03 0.12 0.13 0.03 0.08 0.03 -0.04 -0.11 -0.09 -0.15 -0.02 -0.11 -0.07 -0.03 -0.12 -0.13 -0.05 -0.04 -0.04 -0.09 -0.05 0.02 0.02 -0.06 -0.07 0.14 -0.05 0.01 0.21 -0.11 0.17 -0.07 0.20 0.09 -0.21 0.13 -0.05 -0.03 -0.12 -0.06 0.01 -0.03 -0.02 -0.03 -0.06 0.01 -0.07 0.07 -0.08 0.03 -0.04 -0.14 0.03 -0.05 -0.01 0.05 0.02 0.07 0.03 0.07 0.02 0.11 -0.01 -0.04 -0.18 -0.07 0.02 0.04 0.02 0.03 0.04 0.02 0.02 -0.06 0.06 0.02 -0.07 0.07 0.02 -0.08 0.07 0.03 -0.06 -0.15 -0.05 -0.22 0.03 -0.18 0.06 -0.05 -0.03 0.03 0.05 -0.03 -0.00 -0.13 -0.17 -0.03 0.00 -0.21 0.06 -0.08 -0.10 0.06 -0.07 0.04 0.05 0.07 -0.02 0.12 0.02 -0.01 0.01 0.02 -0.33 0.14 0.04 0.09 0.15 0.10 -0.11 -0.28 -0.18 0.03 0.07 0.01 0.03 0.08 0.01 0.02 -0.09 0.07 0.01 -0.09 0.08 -0.00 0.00 0.01 -0.02 -0.03 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 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 -0.03 -0.00 0.02 0.03 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.02 0.00 0.01 0.00 0.22 -0.07 0.05 -0.12 0.01 -0.18 -0.12 0.10 0.23 0.00 -0.25 0.00 -0.19 0.05 -0.06 0.15 0.07 0.04 0.23 0.06 0.41 0.17 0.31 -0.37 -0.33 -0.27 -0.10 0.02 -0.02 -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 -0.00 -0.00 -0.01 -0.00 -0.01 0.02 0.04 -0.07 -0.06 -0.02 0.01 -0.01 0.04 0.00 0.01 0.05 -0.00 -0.02 0.04 0.01 0.03 -0.02 0.03 0.02 -0.03 0.01 0.02 -0.00 0.01 0.01 0.04 0.12 0.00 0.02 -0.09 -0.01 -0.05 0.07 0.05 -0.01 0.01 0.04 0.02 -0.00 -0.02 -0.01 -0.00 -0.02 -0.01 0.00 -0.02 -0.03 -0.03 -0.02 -0.02 -0.01 -0.01 -0.05 -0.03 -0.02 -0.05 -0.02 -0.01 -0.05 0.03 0.02 0.05 0.02 0.00 0.04 0.38 -0.10 0.05 0.05 0.05 -0.21 -0.01 0.02 0.25 -0.13 -0.26 0.03 -0.33 0.09 -0.15 0.07 0.12 -0.06 -0.03 0.00 -0.33 -0.06 -0.11 0.25 0.32 0.29 0.05 0.03 -0.06 -0.04 0.01 0.08 0.03 -0.01 -0.04 -0.03 0.01 -0.02 -0.02 -0.04 -0.01 -0.02 0.01 -0.01 -0.07 -0.04 -0.02 -0.05 -0.01 0.03 0.09 -0.03 0.05 -0.03 0.02 -0.04 0.11 0.11 0.02 0.00 0.07 0.05 -0.00 -0.03 0.04 -0.00 -0.00 -0.03 -0.01 0.01 -0.03 -0.03 0.06 0.01 0.03 -0.09 -0.01 -0.06 -0.04 -0.04 -0.02 0.06 -0.01 0.09 0.07 0.02 0.00 -0.00 -0.05 0.02 -0.03 0.05 -0.01 0.03 -0.04 -0.02 -0.06 -0.04 -0.01 0.01 -0.01 -0.11 -0.07 -0.03 -0.10 -0.04 -0.01 -0.12 0.00 -0.03 -0.07 0.09 0.07 0.05 -0.49 0.12 -0.11 0.04 -0.05 0.27 0.10 -0.06 -0.42 -0.06 -0.03 0.01 -0.03 -0.05 -0.05 -0.06 -0.06 -0.02 0.14 0.00 0.29 0.07 0.15 0.02 0.01 -0.18 0.08 -0.10 0.05 0.01 0.11 0.01 0.01 -0.10 0.07 -0.02 0.08 -0.05 -0.00 -0.09 -0.01 0.01 0.05 -0.00 -0.16 -0.11 -0.03 -0.11 0.01 -0.00 -0.01 0.00 0.03 -0.01 -0.00 0.02 -0.01 -0.09 0.03 0.03 -0.05 0.00 0.02 0.04 0.05 -0.01 0.01 -0.06 -0.01 0.00 -0.02 -0.01 -0.02 0.01 0.01 -0.06 -0.06 -0.10 0.01 -0.09 -0.02 0.14 0.01 0.11 -0.06 0.07 0.01 -0.00 0.02 -0.01 0.04 0.01 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.01 0.01 -0.01 0.02 -0.04 -0.02 -0.05 -0.02 -0.01 0.01 0.13 -0.23 -0.09 -0.20 -0.06 -0.37 -0.17 0.13 0.06 -0.01 0.21 -0.00 0.30 -0.24 -0.02 -0.24 -0.28 -0.04 0.24 -0.02 0.12 0.06 0.15 0.20 0.26 -0.01 0.13 -0.06 0.03 0.01 -0.09 0.11 0.01 0.10 -0.02 -0.01 -0.00 0.02 -0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.00 0.01 -0.02 -0.01 -0.01 0.16 -0.04 0.02 0.01 0.01 -0.02 -0.08 0.03 0.05 -0.05 -0.02 0.04 0.02 0.04 -0.01 0.02 -0.01 -0.00 0.03 0.01 0.00 -0.00 0.01 0.00 -0.05 -0.00 -0.08 -0.01 -0.03 -0.01 0.02 -0.01 -0.01 -0.05 0.07 0.03 0.00 -0.02 -0.01 0.02 -0.02 -0.00 -0.01 -0.01 0.01 0.01 -0.02 -0.00 -0.01 0.02 0.02 0.01 0.02 0.01 -0.00 0.03 0.01 -0.01 0.01 0.01 0.01 -0.04 -0.00 -0.35 0.05 -0.12 0.03 -0.03 0.14 0.09 -0.02 -0.35 -0.00 -0.49 0.02 -0.42 0.16 -0.10 0.32 0.20 0.05 0.01 -0.02 -0.03 0.01 -0.03 0.01 0.04 0.00 -0.00 0.05 -0.07 -0.04 -0.08 0.12 0.03 0.07 -0.05 -0.02 -0.04 -0.03 0.00 0.02 -0.03 -0.01 -0.02 0.03 0.02 0.04 0.02 0.01 -0.05 -0.07 -0.02 -0.06 -0.03 -0.03 0.02 0.04 -0.10 0.06 0.03 0.08 0.02 -0.01 0.05 -0.01 0.06 -0.04 0.01 0.02 -0.02 0.00 0.01 -0.02 -0.01 0.00 -0.01 0.08 0.01 0.05 -0.03 -0.01 -0.03 0.01 0.00 0.02 0.05 0.08 0.04 -0.01 -0.20 0.02 -0.03 0.00 -0.03 -0.07 -0.18 0.06 0.04 -0.19 0.03 -0.03 0.16 0.02 0.06 0.10 0.01 0.02 0.27 -0.02 0.02 0.01 0.01 -0.05 -0.07 -0.03 0.06 0.08 0.05 0.13 0.03 0.12 0.10 -0.08 0.03 -0.06 0.26 0.00 0.21 -0.13 -0.03 -0.25 -0.16 -0.07 0.06 0.03 0.19 0.05 0.10 -0.09 -0.09 -0.13 -0.00 -0.01 -0.02 -0.04 0.07 0.14 0.05 -0.07 -0.03 -0.07 -0.15 -0.27 0.07 0.08 -0.25 0.01 -0.06 0.24 0.02 0.14 0.13 0.02 -0.01 0.01 -0.02 -0.12 -0.04 -0.05 0.00 -0.03 -0.01 -0.08 0.00 -0.01 -0.05 -0.01 -0.00 0.02 -0.00 0.00 0.07 0.02 -0.02 0.03 0.03 -0.02 -0.01 0.00 -0.00 0.15 0.02 0.07 -0.01 -0.02 -0.04 0.07 -0.02 0.08 -0.06 0.01 -0.00 0.01 0.04 -0.04 0.02 -0.01 0.01 -0.01 0.05 -0.03 0.02 0.04 -0.03 -0.01 -0.03 0.04 0.02 -0.01 0.02 -0.00 -0.05 0.05 0.06 0.04 0.03 -0.01 -0.01 -0.01 -0.21 0.25 0.04 0.33 0.01 0.47 0.33 -0.20 -0.24 -0.04 -0.02 0.02 0.00 -0.04 -0.11 -0.05 -0.05 -0.05 0.11 0.02 0.30 0.10 0.10 -0.00 0.01 -0.22 0.06 -0.07 -0.03 -0.06 -0.08 0.01 -0.01 0.07 -0.02 0.01 -0.03 0.08 -0.04 0.03 0.04 -0.04 -0.03 -0.04 0.06 0.04 -0.01 0.03 0.02 0.02 0.03 0.16 -0.10 -0.07 -0.00 0.00 0.05 -0.06 0.02 0.07 -0.04 -0.05 0.06 0.02 0.03 -0.02 -0.02 0.03 -0.04 0.03 0.03 -0.07 0.02 0.01 -0.01 0.02 0.04 0.05 -0.06 0.03 -0.06 -0.10 -0.04 -0.05 -0.03 0.06 0.04 0.00 0.02 0.04 0.01 -0.04 -0.00 0.04 0.01 0.01 -0.03 0.03 0.03 0.02 -0.03 -0.05 -0.05 -0.02 -0.03 -0.01 -0.04 -0.05 0.01 0.04 -0.02 0.08 -0.06 -0.01 0.08 0.12 0.07 0.01 0.02 0.08 -0.01 -0.00 0.12 -0.10 0.43 -0.03 0.29 -0.14 -0.02 -0.37 -0.19 -0.13 -0.13 0.01 0.11 -0.02 -0.04 -0.19 -0.24 -0.18 -0.08 0.24 -0.12 -0.14 -0.04 0.12 0.05 0.04 -0.09 -0.04 0.10 0.03 0.03 -0.07 0.05 0.05 0.06 -0.04 -0.08 -0.10 -0.02 -0.05 0.05 -0.01 0.02 -0.06 -0.02 -0.10 -0.03 0.12 -0.06 -0.05 -0.01 -0.01 -0.04 -0.02 -0.01 0.02 -0.02 0.00 0.02 -0.03 -0.03 -0.01 -0.01 -0.08 -0.01 0.00 -0.04 -0.07 0.03 0.11 0.17 0.05 0.01 0.03 -0.07 0.09 -0.04 -0.01 -0.01 -0.02 0.01 0.07 0.02 -0.03 0.00 0.02 -0.04 0.06 -0.04 -0.01 0.08 0.02 0.00 -0.06 -0.05 0.00 -0.02 0.01 0.04 -0.08 -0.02 -0.01 -0.09 0.03 -0.05 -0.04 0.01 0.18 0.14 -0.19 -0.08 0.15 -0.14 0.09 0.22 0.27 -0.16 -0.15 -0.02 0.17 0.13 0.42 0.21 0.08 -0.07 -0.04 0.07 -0.05 -0.12 0.24 0.20 -0.11 0.13 -0.02 -0.00 -0.09 -0.06 -0.01 -0.01 0.06 -0.03 0.01 0.10 -0.07 0.10 -0.08 -0.01 0.11 0.05 -0.01 -0.08 -0.13 -0.02 -0.04 0.09 -0.01 0.02 0.03 0.02 0.09 -0.06 0.15 -0.07 -0.04 -0.03 -0.06 -0.04 -0.02 -0.05 0.01 -0.07 0.02 0.00 0.02 0.05 -0.02 0.02 0.06 -0.06 0.01 -0.02 0.14 -0.06 -0.08 -0.08 -0.05 0.02 0.04 0.09 -0.04 -0.04 -0.09 -0.03 -0.04 0.03 0.10 0.01 -0.03 0.01 0.02 -0.05 0.07 -0.06 -0.00 0.11 0.02 0.00 -0.07 -0.08 0.01 -0.02 0.01 0.05 -0.10 -0.01 0.01 0.07 -0.12 0.02 -0.03 -0.04 -0.16 -0.12 0.34 0.08 -0.01 0.27 -0.21 -0.29 -0.14 -0.03 0.12 -0.05 -0.10 -0.09 -0.18 -0.12 0.01 0.20 0.05 -0.01 0.09 0.21 -0.16 -0.08 0.13 -0.07 -0.04 0.01 0.07 -0.07 -0.13 -0.05 0.05 0.00 0.05 0.12 -0.08 0.13 -0.11 0.01 0.15 0.06 -0.01 -0.10 -0.18 -0.02 -0.04 0.03 -0.00 -0.01 0.01 0.02 -0.01 -0.02 -0.02 0.01 -0.01 0.02 0.01 -0.01 0.02 0.01 0.01 0.04 -0.01 0.00 -0.14 0.00 -0.02 -0.08 -0.01 -0.01 -0.02 0.00 -0.02 -0.13 0.10 -0.05 0.16 0.01 0.13 -0.00 -0.11 -0.01 0.04 0.00 -0.02 -0.00 -0.00 0.00 0.02 -0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 -0.07 -0.08 -0.08 -0.02 -0.01 0.00 -0.07 0.01 0.11 -0.01 -0.18 0.24 -0.00 -0.19 0.07 -0.08 0.32 0.04 -0.11 0.26 0.29 -0.03 0.30 -0.26 0.36 -0.09 -0.15 0.16 0.15 -0.20 0.02 0.13 -0.13 0.04 0.04 0.06 -0.01 0.06 0.00 0.01 0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 -0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 0.24 -0.04 -0.06 0.08 -0.02 -0.06 -0.20 -0.10 0.12 0.09 0.02 0.06 0.08 0.01 0.05 -0.03 0.06 -0.02 -0.05 0.05 -0.01 -0.06 -0.00 -0.06 -0.09 -0.02 -0.01 0.06 0.02 -0.01 0.09 -0.06 0.01 -0.02 0.06 0.08 0.09 0.07 0.03 -0.23 -0.02 -0.04 -0.04 0.03 -0.02 -0.21 0.01 -0.10 -0.10 0.01 -0.02 -0.17 0.00 0.01 -0.04 0.04 0.08 0.03 -0.02 0.06 -0.01 -0.01 -0.08 0.02 -0.02 0.01 0.07 -0.01 -0.02 0.16 0.09 -0.01 0.08 -0.10 -0.03 0.17 -0.19 -0.11 0.07 -0.06 -0.04 0.18 -0.06 0.19 -0.00 0.07 0.11 -0.07 0.12 0.14 0.06 0.00 0.09 0.27 0.00 -0.05 0.15 0.10 0.05 -0.12 0.01 -0.06 -0.22 0.04 -0.11 0.02 -0.03 -0.11 -0.29 0.07 0.11 -0.07 0.06 0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 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 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.19 0.08 0.02 0.22 -0.10 0.01 0.19 -0.07 -0.01 -0.19 0.09 0.00 -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 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 -0.05 -0.41 0.16 0.02 0.39 -0.17 0.03 0.41 -0.16 -0.02 -0.45 0.20 -0.05 0.01 0.01 -0.01 -0.03 -0.14 0.01 -0.05 -0.02 -0.01 0.01 0.03 -0.01 0.00 0.03 -0.00 0.03 -0.01 -0.13 0.01 0.09 -0.04 -0.01 -0.10 0.01 -0.02 -0.06 0.06 -0.11 -0.01 0.05 -0.02 0.17 -0.06 0.15 0.02 -0.01 0.04 0.02 0.04 -0.02 0.03 0.00 0.00 -0.00 0.05 0.01 0.02 0.04 0.02 0.01 0.04 0.00 -0.01 0.02 -0.01 -0.02 0.00 -0.04 -0.00 -0.04 -0.01 -0.12 0.08 -0.08 -0.06 0.02 -0.28 -0.03 0.26 0.07 -0.06 0.13 -0.28 -0.10 0.18 -0.07 -0.03 0.09 -0.01 0.25 0.15 -0.00 0.32 0.10 0.08 -0.05 -0.06 0.25 -0.03 -0.12 0.28 0.01 -0.25 -0.07 -0.19 -0.01 0.08 0.02 0.02 -0.02 -0.02 0.08 0.05 0.01 0.02 0.07 0.01 0.08 0.03 -0.05 0.02 0.02 -0.03 -0.02 0.00 0.00 -0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.02 0.00 0.00 -0.00 -0.01 -0.03 -0.01 -0.00 -0.02 0.01 -0.01 -0.02 0.00 0.01 -0.00 -0.01 -0.02 0.01 -0.01 0.00 -0.00 0.02 0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.02 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.01 0.00 -0.03 0.00 -0.07 -0.02 -0.01 0.01 -0.02 0.01 -0.02 0.04 0.01 0.02 0.02 -0.06 -0.06 0.03 -0.02 -0.03 0.01 -0.00 0.01 0.04 0.00 0.03 0.03 0.01 0.02 -0.02 0.06 0.02 0.01 0.02 0.01 0.95 0.17 0.15 0.01 0.01 0.00 -0.01 -0.03 -0.01 0.02 0.01 -0.00 0.01 0.01 -0.00 0.03 0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.04 0.01 0.02 0.11 -0.00 -0.00 -0.01 -0.02 -0.02 -0.02 0.01 -0.03 0.01 -0.02 -0.01 0.01 0.00 0.02 -0.03 0.05 0.05 0.04 -0.00 -0.03 -0.00 -0.01 0.00 0.03 -0.01 0.03 0.00 -0.02 -0.03 -0.00 0.01 0.21 -0.13 0.01 -0.02 0.00 -0.01 -0.04 -0.04 -0.01 -0.06 -0.03 -0.01 -0.07 0.05 0.01 -0.07 0.05 0.03 0.21 -0.07 -0.03 0.02 -0.04 0.13 0.07 0.06 -0.01 -0.05 -0.01 0.03 -0.00 -0.01 0.01 -0.04 -0.02 0.01 0.03 -0.00 0.02 -0.01 0.06 -0.00 -0.00 0.05 0.02 0.01 -0.01 -0.01 0.04 -0.02 -0.03 0.05 -0.00 0.07 -0.01 -0.06 -0.05 -0.05 -0.01 0.02 -0.01 0.02 -0.08 -0.39 0.09 0.03 -0.40 0.06 -0.07 -0.42 0.22 0.02 -0.41 0.20 0.04 -0.01 -0.01 -0.09 -0.01 -0.11 0.03 0.03 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.14 0.01 0.14 0.12 0.06 -0.04 0.09 0.02 -0.01 -0.03 0.04 -0.04 -0.06 -0.01 0.20 0.03 -0.07 -0.06 -0.02 -0.00 0.00 -0.02 -0.03 0.00 0.01 -0.02 0.00 -0.05 -0.00 -0.00 -0.05 -0.00 -0.02 -0.05 0.02 0.01 -0.04 0.02 0.00 -0.03 -0.02 0.02 0.14 0.06 -0.05 0.11 -0.02 -0.01 -0.17 -0.15 -0.09 -0.17 -0.02 -0.17 -0.00 0.35 -0.17 -0.15 0.04 0.35 -0.07 -0.02 0.12 -0.16 -0.03 0.09 -0.08 -0.06 -0.16 0.16 -0.29 -0.21 -0.18 0.06 -0.10 0.22 0.03 -0.10 -0.04 0.00 -0.00 0.03 -0.02 0.00 -0.08 0.04 -0.03 -0.04 0.04 -0.03 -0.06 0.09 -0.00 -0.03 0.07 -0.02 -0.01 0.00 -0.00 0.05 -0.02 -0.04 0.05 0.22 0.16 0.01 0.01 -0.04 -0.04 -0.06 -0.05 0.00 -0.11 0.03 -0.07 -0.03 -0.04 -0.04 0.08 -0.03 0.07 0.19 0.11 -0.01 -0.07 0.02 0.01 0.01 -0.03 -0.01 0.04 0.02 -0.05 -0.10 -0.01 -0.03 -0.14 -0.03 0.02 -0.07 0.02 -0.00 -0.08 -0.11 -0.04 -0.05 -0.11 0.02 0.07 0.01 0.02 0.07 0.02 0.01 -0.10 0.10 -0.17 0.11 -0.00 0.20 0.23 0.14 0.01 -0.04 0.03 0.03 -0.04 0.05 -0.02 -0.15 0.04 0.06 0.05 -0.12 0.05 0.01 0.05 0.03 0.02 0.00 0.09 0.01 0.04 -0.05 0.16 0.05 0.04 0.03 0.03 -0.07 -0.06 -0.15 -0.08 -0.19 -0.04 0.05 -0.04 0.07 -0.08 0.12 -0.23 0.06 0.06 -0.23 -0.03 0.36 -0.03 0.13 0.30 -0.05 -0.03 0.00 -0.00 0.02 -0.02 -0.03 -0.07 -0.03 0.01 -0.18 0.04 -0.04 0.19 -0.07 0.05 -0.11 -0.06 -0.01 0.04 -0.02 0.02 -0.06 0.22 0.01 -0.09 0.18 -0.05 -0.02 -0.03 0.00 -0.00 0.00 0.03 0.08 -0.05 -0.01 0.17 -0.04 0.07 -0.01 0.02 0.04 -0.04 -0.07 -0.00 -0.04 0.03 0.04 0.14 0.02 0.06 -0.06 -0.03 -0.06 0.12 -0.04 -0.06 0.05 -0.01 -0.05 -0.18 0.26 0.08 -0.06 0.16 -0.05 -0.09 -0.06 -0.01 -0.11 -0.09 -0.01 -0.02 0.11 -0.03 -0.03 0.03 0.08 -0.02 0.02 0.04 -0.02 0.02 -0.05 0.14 -0.07 -0.00 0.07 0.01 -0.01 0.09 -0.05 -0.01 -0.06 -0.08 -0.22 0.55 -0.10 0.15 -0.09 -0.06 -0.01 0.04 0.03 0.08 0.12 0.02 0.08 -0.04 -0.06 -0.07 0.07 -0.07 -0.06 -0.03 0.01 0.03 0.01 -0.00 -0.02 -0.08 -0.03 -0.04 -0.11 0.00 -0.02 0.10 0.00 0.04 -0.06 0.02 -0.02 0.04 0.00 0.02 -0.03 0.02 -0.01 -0.12 -0.03 -0.06 0.01 0.04 -0.01 -0.00 -0.00 0.04 0.05 -0.04 -0.01 0.11 0.01 0.03 -0.06 -0.02 -0.07 -0.02 0.01 -0.01 0.25 -0.11 -0.22 -0.23 -0.01 -0.06 0.33 -0.00 0.08 -0.17 0.10 0.23 0.09 0.04 0.06 -0.00 0.02 -0.01 -0.16 -0.05 -0.07 -0.02 0.01 -0.02 -0.03 0.01 -0.02 0.02 0.12 -0.03 -0.04 -0.02 0.10 -0.03 0.00 0.01 -0.02 -0.00 -0.01 0.02 -0.04 -0.02 0.07 -0.08 -0.03 0.02 -0.04 -0.02 -0.03 -0.01 -0.03 0.31 0.01 0.07 -0.04 0.00 -0.02 0.24 -0.11 -0.22 -0.10 -0.04 -0.17 0.25 0.01 0.15 -0.13 0.10 0.24 0.12 -0.02 -0.01 -0.03 -0.00 0.04 0.24 -0.11 -0.13 -0.10 0.03 -0.02 0.06 -0.04 0.03 -0.05 -0.03 -0.01 -0.07 -0.02 -0.04 0.03 0.12 0.04 0.12 0.11 -0.04 -0.05 -0.12 0.02 0.02 0.00 -0.08 -0.05 0.06 0.02 0.07 -0.01 0.05 0.15 -0.03 -0.03 -0.01 -0.04 -0.00 -0.02 0.08 0.12 -0.20 -0.02 -0.09 -0.03 0.04 0.16 -0.23 -0.02 -0.02 -0.21 0.08 0.02 -0.08 0.15 0.11 0.02 0.07 -0.06 -0.03 -0.09 0.03 -0.01 -0.10 0.05 -0.05 -0.19 0.04 0.08 0.02 -0.19 0.04 0.01 0.01 0.07 0.03 -0.04 0.04 0.04 0.05 -0.11 0.19 0.07 0.02 0.05 0.04 0.02 -0.02 -0.04 0.25 -0.03 0.08 -0.01 -0.05 -0.01 -0.23 0.05 0.06 -0.36 0.13 0.00 0.05 -0.07 0.12 -0.15 -0.05 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.04 -0.02 0.05 0.01 0.01 0.13 -0.02 0.04 0.25 -0.03 0.06 0.01 -0.00 0.00 -0.02 0.08 0.01 -0.03 0.06 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.02 -0.01 -0.00 -0.15 0.00 -0.02 0.00 -0.00 0.00 -0.21 -0.01 -0.05 0.02 0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.06 0.10 0.04 -0.05 0.04 -0.04 -0.03 -0.03 -0.00 -0.04 -0.04 -0.00 -0.01 0.02 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 -0.02 0.05 -0.02 0.01 0.01 0.02 0.01 0.03 -0.01 0.00 -0.03 -0.03 -0.09 -0.51 0.01 -0.10 -0.70 0.01 -0.15 0.02 -0.00 0.01 -0.02 -0.03 0.03 0.03 -0.01 0.00 -0.02 -0.02 0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 0.02 0.02 0.02 -0.15 -0.01 -0.03 0.10 0.02 0.02 0.02 0.02 -0.00 -0.00 0.00 -0.00 0.03 -0.08 -0.01 0.03 -0.07 0.03 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.01 0.03 0.00 -0.01 0.03 0.25 -0.11 -0.05 0.03 -0.02 -0.02 -0.11 0.07 -0.02 -0.15 0.05 -0.00 0.16 -0.06 0.01 0.13 -0.07 -0.04 -0.22 0.09 0.07 -0.09 -0.03 0.05 -0.06 0.04 0.02 0.01 0.00 0.03 0.02 0.01 0.01 -0.03 0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.05 0.03 -0.00 -0.01 -0.01 -0.00 -0.04 0.02 0.00 -0.01 0.03 0.09 0.14 0.01 0.02 -0.15 0.03 -0.04 -0.07 -0.51 0.23 -0.02 -0.36 0.13 0.02 0.21 -0.09 0.03 0.31 -0.15 -0.01 0.00 0.00 -0.01 -0.01 0.03 -0.04 -0.16 -0.06 0.29 0.03 0.06 -0.19 -0.04 -0.02 -0.06 -0.03 -0.01 0.01 -0.01 0.00 -0.07 0.20 0.03 -0.05 0.14 -0.14 -0.03 -0.04 0.01 0.01 0.00 -0.01 0.05 -0.04 -0.01 -0.04 0.01 0.04 -0.00 0.14 -0.05 0.11 -0.07 0.03 0.03 -0.06 0.02 -0.02 -0.05 0.06 0.05 0.08 -0.04 -0.02 0.09 0.00 0.01 -0.13 0.04 -0.15 0.23 0.11 -0.08 0.12 -0.15 -0.05 -0.05 0.00 -0.08 -0.07 -0.02 -0.03 0.06 -0.00 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.02 -0.05 0.11 -0.05 0.02 0.02 0.05 0.02 0.10 -0.05 -0.00 0.03 -0.06 -0.18 -0.25 -0.01 -0.01 0.32 -0.09 0.07 0.04 -0.33 0.15 -0.03 -0.24 0.14 0.05 0.06 -0.04 -0.06 0.13 -0.03 0.03 -0.00 -0.01 0.06 0.00 -0.06 -0.01 0.01 0.04 0.04 0.01 0.00 -0.01 -0.00 -0.02 -0.01 -0.01 0.00 -0.06 -0.02 -0.04 -0.21 -0.08 -0.03 -0.15 0.03 0.05 0.08 0.21 -0.06 -0.04 -0.02 0.15 0.11 -0.13 -0.05 0.00 -0.01 -0.00 0.09 -0.00 -0.02 0.00 -0.00 0.00 0.04 0.05 0.12 -0.02 -0.06 -0.11 0.06 0.05 0.12 0.00 -0.06 -0.14 -0.13 0.02 0.02 -0.29 -0.08 -0.12 -0.17 0.08 0.06 0.17 0.29 -0.03 0.15 0.27 -0.03 0.05 0.07 0.02 -0.02 -0.01 0.12 -0.03 -0.01 0.20 -0.03 -0.01 0.16 0.18 -0.15 -0.02 0.07 -0.04 0.00 0.20 -0.17 -0.04 -0.04 0.00 -0.01 -0.05 -0.03 -0.02 0.01 0.01 0.02 -0.08 0.01 0.10 -0.11 0.01 -0.06 0.18 -0.02 0.04 0.16 -0.03 -0.10 -0.01 0.00 0.00 -0.03 0.02 0.09 0.06 -0.04 -0.02 -0.04 0.05 -0.02 0.00 -0.04 0.05 0.01 -0.02 0.00 -0.08 -0.04 -0.05 -0.03 -0.15 -0.03 0.18 0.13 -0.16 0.04 0.14 -0.05 -0.04 -0.02 0.08 0.02 -0.05 -0.03 -0.02 0.02 0.06 -0.02 0.01 -0.00 -0.01 -0.05 -0.01 -0.03 -0.07 -0.05 -0.00 0.05 0.06 -0.06 -0.06 -0.06 -0.02 0.07 0.08 0.06 -0.00 -0.01 -0.23 -0.10 0.01 0.27 0.14 -0.15 0.18 0.24 -0.02 0.16 0.22 0.01 0.01 -0.09 0.05 0.03 0.01 -0.03 0.00 -0.01 0.19 0.01 -0.00 0.14 0.09 -0.07 -0.01 -0.02 0.03 0.02 0.10 -0.07 -0.01 -0.06 0.07 0.26 0.04 0.01 0.07 -0.02 -0.08 -0.03 0.03 0.23 -0.16 0.03 -0.16 0.11 -0.11 0.24 -0.12 -0.14 -0.13 0.13 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.02 0.01 0.01 0.00 0.02 0.00 -0.03 -0.02 0.01 -0.01 -0.02 0.01 0.01 0.00 -0.02 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.01 0.04 -0.02 0.00 0.01 -0.00 0.00 -0.08 0.06 0.00 0.02 -0.03 0.01 -0.06 0.05 0.01 0.05 -0.05 -0.02 0.01 -0.00 0.04 0.01 -0.00 -0.03 -0.03 0.01 -0.03 -0.05 0.00 -0.03 -0.04 -0.00 -0.00 0.02 -0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.04 -0.00 -0.00 -0.03 -0.02 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.02 0.00 0.01 -0.01 -0.03 -0.01 -0.00 -0.01 0.01 0.01 -0.00 0.04 0.53 -0.20 -0.02 -0.39 0.12 0.09 0.50 -0.21 -0.00 -0.38 0.14 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.02 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.11 -0.05 -0.00 -0.01 0.00 -0.00 -0.06 0.03 -0.00 -0.08 0.03 -0.00 -0.05 0.03 0.00 -0.10 0.03 0.01 0.08 -0.03 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.02 0.30 -0.13 0.01 0.53 -0.19 0.03 0.33 -0.13 0.07 0.58 -0.25 -0.01 0.00 0.00 0.04 -0.02 -0.07 0.17 -0.04 -0.09 0.00 -0.05 0.03 0.01 0.04 -0.06 -0.00 0.02 -0.00 -0.11 0.00 -0.07 -0.02 0.15 0.05 -0.05 -0.11 0.25 -0.01 0.04 -0.03 -0.06 -0.01 0.08 0.05 -0.08 -0.06 0.01 -0.03 -0.07 0.02 0.04 -0.02 0.01 0.05 0.01 -0.04 -0.05 -0.05 -0.00 0.04 0.12 -0.10 -0.06 -0.10 -0.05 0.06 0.13 0.07 -0.00 -0.02 0.05 0.13 -0.01 -0.20 -0.15 0.23 0.08 0.10 -0.01 0.08 0.11 -0.00 -0.02 -0.13 0.04 0.07 0.02 -0.13 0.02 -0.01 0.23 0.03 0.01 0.20 0.19 -0.11 0.03 -0.06 0.12 0.07 0.24 -0.17 -0.02 0.04 -0.07 -0.26 0.01 -0.03 -0.07 -0.02 0.09 0.03 0.00 0.10 -0.11 -0.00 0.08 0.11 -0.18 0.15 -0.10 -0.20 0.09 0.07 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.04 -0.01 0.01 0.01 -0.00 0.01 0.05 0.01 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 -0.01 -0.00 -0.17 0.01 -0.05 -0.00 -0.00 -0.00 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.02 0.01 -0.01 0.00 -0.00 0.01 0.01 0.02 -0.01 -0.00 0.00 -0.01 -0.01 0.93 -0.07 0.19 0.22 -0.02 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.04 0.01 0.00 -0.00 -0.00 -0.04 -0.01 0.14 -0.10 0.05 0.05 -0.02 -0.05 0.02 -0.00 0.03 0.03 0.00 0.00 -0.03 -0.11 0.06 -0.07 0.11 0.17 -0.05 0.09 -0.13 -0.10 -0.05 -0.02 -0.00 -0.07 0.01 0.06 0.06 -0.09 -0.07 0.02 -0.01 -0.01 -0.03 -0.00 0.02 0.01 0.05 -0.02 0.01 0.01 0.01 0.00 -0.02 -0.05 0.04 0.02 0.04 0.03 -0.04 -0.06 -0.03 0.01 0.01 0.25 0.16 0.10 0.29 -0.27 -0.09 0.04 -0.03 0.01 0.09 0.09 -0.01 -0.05 -0.22 0.03 0.11 0.01 -0.25 0.08 -0.04 0.19 0.05 -0.01 0.32 0.14 -0.09 0.05 -0.06 0.09 0.08 0.28 -0.23 -0.03 -0.00 -0.07 -0.07 -0.12 0.07 -0.03 -0.01 0.03 -0.04 0.01 -0.01 0.02 0.04 -0.04 -0.08 0.08 -0.02 0.03 0.11 0.00 -0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.03 -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 0.04 -0.01 0.01 0.00 -0.00 0.00 -0.17 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 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.23 0.01 -0.05 0.93 -0.05 0.20 -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 -0.01 -0.01 0.00 -0.00 0.03 -0.02 -0.16 -0.00 -0.19 -0.00 -0.03 0.34 0.18 -0.02 0.05 -0.01 0.04 -0.02 0.02 -0.00 0.01 -0.01 -0.05 -0.03 0.01 -0.01 0.02 0.01 0.04 -0.02 -0.02 0.08 0.11 -0.23 -0.01 0.00 0.00 -0.07 -0.21 0.26 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.10 -0.02 0.02 -0.03 0.15 -0.00 0.04 -0.06 0.02 0.09 0.08 0.01 -0.04 -0.20 0.03 0.03 -0.04 -0.05 0.04 -0.03 -0.07 -0.01 -0.04 0.15 -0.08 0.04 0.02 0.06 -0.11 -0.01 0.04 -0.11 -0.02 -0.03 0.00 -0.01 -0.04 -0.29 -0.35 -0.03 -0.42 0.10 0.01 0.04 -0.01 0.02 0.05 -0.04 0.01 -0.04 0.02 0.00 -0.10 0.04 -0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.00 0.00 -0.00 0.02 0.01 0.00 0.01 -0.00 0.00 -0.03 -0.01 -0.06 0.10 0.08 -0.02 -0.04 0.01 -0.02 0.03 0.00 -0.08 -0.00 0.06 -0.02 0.06 -0.09 0.12 -0.06 0.02 -0.01 -0.00 0.03 0.01 -0.00 -0.00 0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.03 0.05 0.00 -0.03 -0.37 0.03 0.23 0.32 -0.13 0.02 -0.25 -0.07 0.10 -0.10 -0.26 0.12 -0.05 -0.26 0.01 -0.07 0.26 -0.08 -0.03 -0.11 0.30 -0.37 -0.17 -0.16 0.01 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 -0.00 0.03 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.02 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.00 0.01 0.01 -0.00 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.03 0.01 -0.04 -0.09 0.09 -0.01 0.04 -0.03 0.02 -0.03 -0.01 0.06 0.11 0.04 -0.02 -0.05 -0.11 -0.03 -0.05 0.06 0.01 0.00 -0.03 0.00 -0.00 0.00 -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 -0.04 0.04 -0.04 0.07 -0.07 -0.00 -0.16 -0.20 -0.03 -0.01 0.14 -0.18 0.15 0.38 -0.19 0.12 0.12 -0.36 0.02 0.04 0.29 0.15 0.12 -0.18 0.28 -0.21 -0.16 0.02 0.12 -0.08 -0.17 0.30 0.03 0.00 -0.03 -0.06 -0.00 -0.02 -0.04 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 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 0.01 -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 -0.03 0.01 -0.00 -0.01 0.01 0.01 0.09 -0.03 0.00 0.06 -0.03 -0.01 -0.09 0.04 -0.01 -0.05 0.03 -0.00 0.02 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.02 -0.00 -0.00 -0.01 0.00 -0.03 -0.49 0.22 0.01 -0.43 0.13 0.06 0.53 -0.24 0.02 0.35 -0.15 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.03 -0.02 0.02 -0.01 0.02 0.01 -0.03 0.03 0.06 0.00 -0.08 0.00 0.01 0.05 -0.06 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.02 0.02 -0.05 0.05 0.00 -0.06 -0.35 0.01 0.16 0.28 -0.17 0.07 -0.07 -0.13 -0.02 0.18 0.02 -0.11 0.08 0.37 0.08 0.14 -0.36 -0.26 0.21 0.20 -0.08 -0.07 0.14 0.21 -0.34 -0.03 0.01 0.01 0.02 0.01 0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.06 -0.04 -0.01 -0.08 0.04 -0.01 -0.07 0.04 0.02 0.08 -0.05 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.01 0.00 -0.04 -0.37 0.14 -0.03 0.57 -0.17 0.01 0.39 -0.14 -0.02 -0.49 0.20 -0.00 0.00 0.00 -0.00 0.01 -0.10 -0.10 -0.04 -0.05 0.01 0.06 -0.00 0.02 -0.02 -0.09 -0.01 -0.04 0.02 -0.04 -0.03 -0.04 0.23 -0.06 0.14 -0.01 0.10 0.07 0.00 0.02 -0.05 -0.08 -0.02 0.00 -0.04 -0.03 0.02 -0.02 0.03 0.08 -0.05 0.01 0.00 -0.00 -0.04 -0.01 0.01 0.00 0.02 -0.00 -0.00 -0.01 0.05 0.01 0.03 0.02 -0.02 -0.04 0.01 -0.00 -0.00 0.33 -0.07 0.13 -0.27 0.24 0.05 0.09 0.20 -0.01 0.01 -0.03 0.07 -0.05 -0.10 0.08 0.17 0.02 -0.43 0.09 -0.03 0.26 0.11 0.03 0.22 0.15 -0.12 -0.09 -0.04 0.12 -0.03 -0.08 0.17 0.02 -0.02 0.06 0.10 -0.01 0.03 0.09 0.01 0.04 0.07 0.04 0.03 0.02 -0.02 -0.02 0.01 0.08 -0.02 0.02 0.04 0.00 -0.05 0.00 -0.00 -0.00 0.01 0.01 -0.12 0.06 0.03 0.06 0.03 -0.02 -0.09 -0.09 0.04 0.41 0.02 -0.03 -0.10 -0.02 -0.00 0.01 0.08 -0.02 0.18 -0.09 0.02 -0.10 -0.01 0.01 -0.02 -0.00 -0.01 -0.01 -0.03 -0.04 -0.01 0.03 -0.12 -0.16 -0.00 -0.00 0.01 0.02 0.11 -0.02 0.01 -0.03 -0.07 0.03 0.03 0.04 -0.01 0.01 0.03 0.01 -0.02 -0.03 -0.04 0.01 0.01 0.14 -0.03 0.20 -0.23 0.33 -0.08 0.05 0.04 -0.00 0.05 0.04 0.03 -0.03 -0.08 0.04 0.02 -0.00 -0.06 -0.00 0.00 0.01 0.01 0.01 -0.03 0.16 -0.10 -0.01 -0.10 0.17 0.04 0.06 0.05 0.01 0.02 0.08 0.10 0.03 -0.26 -0.21 0.03 -0.21 -0.32 -0.05 -0.04 -0.09 -0.06 -0.02 0.14 -0.07 0.03 0.08 -0.01 0.02 -0.05 -0.02 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.01 0.01 -0.00 -0.02 -0.01 0.01 0.06 0.00 -0.01 -0.02 -0.00 0.00 -0.00 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.02 -0.02 0.02 -0.00 -0.00 0.00 0.02 -0.00 -0.01 0.11 0.25 -0.12 -0.10 -0.22 -0.06 -0.06 -0.15 0.01 0.08 0.16 0.16 -0.02 -0.03 0.06 -0.01 0.03 -0.04 0.06 -0.02 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.02 0.00 -0.04 0.01 -0.00 0.03 0.01 0.01 0.02 0.03 -0.02 0.00 -0.02 0.03 0.01 0.02 0.00 0.00 -0.00 0.01 0.02 0.02 -0.04 -0.02 0.00 -0.03 -0.05 0.29 0.12 0.37 0.13 -0.08 -0.48 0.12 -0.13 -0.30 0.23 0.02 0.26 0.00 -0.00 -0.00 -0.00 0.01 -0.06 0.00 0.01 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.06 -0.00 0.01 0.02 -0.03 0.03 0.05 -0.00 -0.01 0.09 0.03 -0.03 -0.05 -0.02 0.02 0.04 0.08 0.04 -0.02 -0.06 -0.09 -0.06 -0.01 0.03 0.04 0.00 0.00 0.01 -0.00 -0.02 -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 0.07 -0.02 0.09 0.04 -0.04 -0.04 -0.04 -0.19 0.01 0.09 0.16 -0.08 0.03 -0.03 -0.05 -0.13 -0.07 0.32 -0.05 0.01 -0.37 -0.13 -0.07 -0.13 0.38 -0.22 0.03 -0.27 0.41 0.14 0.27 -0.00 0.02 0.01 0.04 0.04 -0.00 0.07 0.06 -0.01 0.02 0.04 0.01 -0.00 0.00 0.01 -0.01 -0.02 -0.01 0.00 -0.00 0.02 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 0.07 0.03 0.06 0.01 0.04 -0.01 0.01 -0.02 -0.03 -0.00 -0.01 0.01 0.00 0.06 -0.03 0.01 -0.06 -0.03 -0.12 -0.02 -0.07 0.08 -0.06 0.06 -0.07 0.03 0.02 -0.01 0.00 -0.06 -0.01 0.02 0.05 0.04 -0.01 -0.00 -0.00 -0.03 -0.00 0.01 -0.01 -0.02 0.01 0.01 0.01 -0.04 -0.00 -0.02 -0.01 0.01 0.02 -0.02 0.00 0.01 0.19 -0.08 0.03 -0.13 0.07 -0.06 -0.26 -0.16 -0.01 -0.26 -0.27 -0.07 0.11 0.47 -0.14 0.12 -0.05 -0.27 0.11 -0.05 0.04 0.04 -0.02 0.33 -0.01 0.04 0.10 -0.11 0.09 0.10 0.21 -0.17 -0.02 -0.01 0.03 0.11 0.00 -0.00 0.05 -0.01 0.00 0.02 -0.01 -0.01 -0.03 -0.02 -0.01 0.04 -0.06 0.01 0.00 0.00 0.02 0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.11 -0.06 -0.11 -0.02 -0.04 -0.00 -0.02 0.02 0.08 0.00 -0.01 -0.02 0.01 0.03 -0.01 -0.07 -0.06 -0.02 0.18 0.09 0.17 0.06 -0.03 0.08 -0.03 0.07 0.00 -0.01 -0.00 -0.07 0.02 -0.03 -0.08 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.02 0.01 0.03 -0.01 -0.00 -0.00 0.06 0.01 0.04 0.00 -0.02 -0.03 0.06 -0.01 -0.02 -0.20 -0.02 0.03 0.17 0.08 0.16 -0.24 -0.25 0.00 -0.15 -0.11 -0.11 0.12 0.39 -0.15 0.03 -0.09 -0.09 0.11 -0.06 -0.19 -0.04 -0.07 0.31 0.01 0.04 0.12 -0.14 0.12 0.12 0.23 -0.18 -0.02 0.02 0.02 0.06 -0.01 -0.05 -0.09 0.02 -0.03 -0.06 -0.07 0.02 0.02 -0.01 0.02 -0.01 0.09 0.00 0.03 -0.10 -0.02 -0.07 -0.03 0.00 0.01 -0.01 -0.01 0.04 0.04 0.01 0.03 0.01 0.02 -0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.04 0.00 -0.06 -0.06 -0.01 -0.02 -0.01 0.01 -0.00 0.02 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.02 0.03 -0.01 -0.01 0.00 -0.01 -0.01 -0.07 0.03 0.05 -0.09 0.01 -0.02 0.03 0.04 0.10 -0.01 -0.04 -0.09 0.31 -0.05 -0.06 0.11 -0.02 -0.09 -0.11 0.03 -0.02 0.02 -0.01 0.00 0.03 0.04 -0.00 -0.01 -0.05 0.00 -0.02 0.00 0.07 -0.03 0.01 -0.02 -0.01 -0.00 -0.06 0.05 -0.04 -0.02 -0.01 0.03 -0.01 -0.01 0.04 0.01 -0.01 -0.03 -0.03 0.00 -0.07 0.01 0.00 -0.02 -0.02 -0.47 0.01 -0.08 -0.31 0.01 0.17 -0.23 0.16 0.33 -0.41 -0.05 -0.25 -0.01 0.00 0.00 0.02 0.03 -0.13 0.01 0.03 0.03 -0.02 -0.06 0.02 0.01 0.01 -0.05 0.00 0.02 0.01 0.01 0.01 0.02 -0.14 0.04 0.25 0.10 -0.09 -0.12 0.04 -0.02 -0.04 -0.06 -0.03 -0.03 0.06 0.04 0.00 -0.00 0.03 0.01 -0.00 0.00 0.02 -0.00 -0.01 0.01 -0.02 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.03 0.07 -0.01 -0.01 -0.29 0.09 0.39 0.24 -0.22 -0.11 -0.01 0.16 -0.02 -0.12 -0.21 0.09 -0.02 0.10 0.06 0.08 0.05 -0.26 0.04 -0.02 0.18 0.08 0.05 0.05 -0.21 0.14 0.05 0.11 -0.20 -0.01 -0.05 -0.10 -0.02 0.03 0.09 0.09 0.00 0.21 0.04 -0.01 0.03 0.05 -0.09 -0.00 -0.02 -0.04 -0.01 -0.01 -0.09 0.05 0.10 -0.07 -0.02 -0.06 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 0.00 -0.03 0.01 -0.00 0.01 0.00 0.02 -0.08 -0.10 0.00 0.00 -0.00 0.02 -0.01 -0.01 -0.03 0.03 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.04 -0.08 0.01 -0.01 -0.02 -0.04 -0.01 0.16 -0.04 0.01 0.02 0.05 -0.00 0.01 0.04 -0.00 0.00 -0.04 0.02 0.03 -0.01 -0.01 -0.03 0.03 -0.01 0.01 -0.01 0.05 -0.02 0.00 -0.01 0.00 0.01 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 -0.01 0.02 -0.01 -0.00 -0.01 0.02 0.00 0.00 0.01 0.00 -0.01 0.01 0.03 0.04 0.52 0.00 -0.08 0.26 0.42 -0.36 -0.01 -0.09 0.24 -0.05 -0.13 0.26 -0.09 -0.16 -0.28 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.02 0.01 -0.00 0.00 0.00 0.01 -0.04 -0.07 0.00 -0.01 -0.00 0.01 -0.00 -0.02 0.00 0.02 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 0.02 -0.05 -0.01 0.01 0.03 -0.02 -0.01 0.10 0.05 -0.02 -0.02 -0.07 0.01 -0.02 -0.06 0.01 0.00 0.05 -0.03 -0.04 0.02 0.01 0.03 -0.02 0.00 -0.02 -0.06 0.04 -0.00 -0.00 -0.02 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.02 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.03 0.31 -0.00 -0.05 0.16 0.26 0.50 0.01 0.12 -0.32 0.02 0.20 -0.39 0.14 0.26 0.33 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.01 0.01 -0.00 -0.04 0.02 0.00 0.01 -0.01 -0.00 0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 0.01 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.10 -0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.02 -0.04 0.02 0.01 0.00 -0.02 -0.05 0.03 0.01 0.04 0.01 0.00 0.01 -0.02 0.00 -0.00 -0.09 -0.01 -0.03 0.01 0.00 0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.07 -0.00 0.01 -0.02 -0.03 -0.47 -0.03 -0.18 -0.45 0.10 0.36 0.21 -0.11 -0.22 0.47 0.06 0.17 -0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.01 -0.03 0.01 0.11 -0.09 -0.01 -0.03 0.04 0.01 -0.03 -0.05 -0.10 0.18 -0.03 -0.08 -0.01 -0.02 0.06 -0.07 0.05 0.03 -0.06 -0.00 0.04 -0.08 0.01 0.04 -0.05 0.04 -0.01 0.03 0.06 -0.10 0.01 0.01 -0.01 -0.02 0.03 -0.02 0.00 0.00 -0.04 0.01 0.02 0.03 -0.00 0.01 0.04 -0.01 -0.02 0.00 -0.00 -0.01 0.34 -0.06 0.16 0.13 0.13 0.09 -0.10 0.04 -0.01 -0.14 -0.20 0.03 -0.02 0.11 0.04 -0.08 0.19 0.18 -0.18 0.09 0.20 0.04 0.06 -0.31 0.11 -0.12 -0.14 0.14 -0.08 -0.13 -0.06 0.08 0.01 0.03 0.02 0.04 -0.01 -0.14 0.03 -0.03 0.09 0.14 -0.10 0.00 -0.02 -0.10 0.03 0.06 0.21 -0.07 -0.13 0.30 0.01 0.06 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.10 0.01 0.00 -0.00 -0.11 0.01 0.00 0.05 -0.00 -0.02 -0.01 0.08 -0.03 0.16 -0.04 -0.02 -0.03 -0.03 0.01 0.07 0.01 0.01 -0.05 0.00 0.02 -0.07 0.01 0.01 -0.05 0.03 0.01 0.01 -0.03 0.17 -0.02 -0.02 0.01 -0.00 -0.04 0.04 -0.01 -0.01 0.05 -0.01 -0.02 -0.05 -0.00 -0.02 -0.06 0.02 0.03 -0.01 0.01 0.01 0.25 -0.05 0.16 -0.02 0.12 0.01 -0.06 -0.00 -0.00 -0.08 -0.12 0.02 -0.02 0.03 0.03 -0.04 0.15 0.10 -0.12 0.06 0.19 0.05 0.06 -0.20 0.13 -0.12 -0.11 0.08 0.01 -0.10 -0.04 0.11 0.02 -0.00 0.02 0.07 0.02 0.41 0.03 0.04 -0.22 -0.24 0.11 -0.00 0.01 0.03 -0.01 0.00 -0.29 0.09 0.17 -0.34 0.00 -0.06 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.02 -0.01 0.14 0.01 -0.03 -0.04 0.01 0.06 -0.05 0.05 0.05 -0.12 0.01 -0.02 -0.02 -0.03 0.07 -0.03 -0.03 -0.01 0.04 -0.00 -0.02 0.03 -0.02 -0.02 0.04 0.01 -0.06 -0.05 -0.01 -0.00 -0.00 -0.00 0.04 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.10 0.07 0.39 0.09 -0.27 -0.06 -0.03 -0.16 0.02 0.02 0.06 -0.07 0.03 -0.03 -0.08 -0.02 0.03 0.07 -0.03 0.01 0.10 0.01 0.01 0.01 0.08 -0.09 -0.10 0.04 0.07 -0.09 -0.09 0.16 0.03 -0.05 0.12 0.42 -0.01 -0.48 -0.14 -0.03 0.23 0.18 0.00 0.00 0.00 -0.00 0.02 -0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.12 0.00 0.00 0.01 0.13 -0.02 -0.01 -0.06 0.02 0.02 0.01 -0.10 -0.01 0.01 0.13 -0.01 0.00 0.00 0.04 -0.04 0.03 0.01 -0.01 -0.05 -0.01 -0.01 -0.04 0.01 0.00 -0.04 -0.01 0.00 0.04 0.19 -0.02 -0.01 -0.01 0.01 0.04 0.03 -0.01 -0.01 0.05 -0.02 -0.03 -0.04 -0.01 -0.03 -0.06 0.02 0.03 -0.00 0.01 0.02 0.01 -0.01 -0.06 -0.01 -0.16 0.00 0.06 0.15 -0.02 -0.01 -0.08 0.11 -0.06 -0.02 0.10 0.03 0.03 -0.10 0.02 -0.01 -0.01 0.04 0.03 -0.05 -0.00 0.04 0.09 -0.06 -0.01 0.08 0.11 -0.11 -0.02 0.00 -0.01 -0.03 -0.03 -0.61 -0.07 -0.05 0.31 0.32 -0.00 -0.01 -0.03 -0.04 0.02 0.04 -0.24 0.07 0.12 -0.25 0.01 -0.03 -0.00 0.00 0.00 -0.02 -0.01 0.00 0.07 -0.01 0.00 -0.03 -0.09 0.16 0.01 0.01 -0.05 -0.00 0.04 0.02 -0.16 0.08 0.28 0.07 -0.04 -0.06 -0.05 0.13 -0.03 0.06 -0.04 -0.10 0.04 -0.04 -0.07 0.04 -0.00 -0.09 0.02 -0.06 -0.09 -0.10 0.00 -0.01 0.01 0.03 -0.02 -0.01 0.01 0.01 -0.02 0.01 0.02 0.02 0.01 0.02 0.03 -0.01 -0.01 -0.00 -0.01 -0.02 0.02 -0.03 -0.09 -0.01 -0.08 -0.05 0.01 0.39 -0.04 -0.10 -0.27 0.21 -0.13 0.13 0.23 0.01 0.12 -0.05 -0.09 0.04 -0.05 0.04 0.05 -0.27 0.01 0.06 0.15 -0.05 -0.12 0.13 0.22 -0.28 -0.05 -0.04 0.03 0.15 0.01 -0.08 -0.10 0.01 0.04 -0.02 0.07 0.01 0.04 0.03 -0.00 -0.03 0.12 -0.03 -0.05 0.08 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.03 -0.00 -0.01 0.00 0.01 -0.02 -0.00 0.01 0.00 -0.00 -0.01 0.01 0.26 0.12 0.11 -0.10 -0.03 -0.06 -0.02 -0.01 0.02 -0.09 -0.02 -0.05 -0.10 -0.04 -0.03 -0.08 -0.04 -0.04 -0.00 0.00 0.00 -0.04 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 0.02 0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.05 -0.03 -0.00 0.15 0.03 0.05 0.23 -0.02 0.01 0.13 0.04 0.19 -0.11 -0.34 0.10 0.08 0.11 -0.32 0.14 -0.07 0.26 0.23 0.15 0.10 0.23 -0.10 0.12 -0.17 0.25 0.04 0.23 0.12 0.04 -0.01 0.00 0.04 0.00 0.10 0.02 0.01 -0.08 -0.06 0.02 0.00 0.01 -0.00 0.00 0.01 0.04 -0.01 -0.02 0.06 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.00 0.00 -0.09 -0.04 -0.02 -0.19 0.05 -0.02 0.03 0.10 0.01 0.01 -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 0.04 0.00 -0.01 -0.00 -0.00 0.04 0.12 -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 0.00 0.00 0.00 0.01 -0.02 -0.10 -0.04 0.28 0.02 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.00 0.01 0.01 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 0.03 -0.02 -0.10 0.01 0.14 0.02 -0.05 0.77 0.41 0.01 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.03 0.03 -0.01 0.01 -0.03 -0.04 0.07 0.01 0.03 -0.02 0.01 0.04 -0.05 0.03 0.07 -0.04 -0.03 -0.04 0.07 0.04 0.04 -0.04 0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.00 -0.03 0.00 -0.02 0.06 0.12 -0.00 -0.01 0.02 -0.11 -0.01 -0.05 0.06 -0.04 -0.08 0.06 -0.03 -0.07 -0.08 -0.02 -0.06 0.04 0.07 0.16 0.04 -0.15 -0.52 -0.27 0.05 -0.09 -0.05 -0.08 -0.00 -0.04 -0.04 0.00 -0.00 -0.04 0.02 0.01 0.04 -0.03 -0.02 0.01 0.07 0.03 0.02 -0.00 0.05 -0.04 -0.03 0.01 0.04 -0.05 0.02 0.05 0.02 0.08 -0.14 -0.55 -0.01 -0.19 -0.03 -0.01 0.01 0.04 0.12 0.00 0.02 -0.08 0.01 0.02 0.13 -0.06 -0.12 -0.10 -0.03 -0.08 -0.00 -0.00 -0.00 0.01 -0.03 -0.02 0.02 -0.01 -0.02 0.02 0.04 -0.06 -0.01 -0.03 0.01 -0.01 -0.04 0.05 -0.02 -0.05 0.06 0.02 0.04 -0.10 -0.04 -0.03 0.05 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.01 0.01 0.07 0.14 0.00 0.01 -0.02 -0.10 -0.01 -0.05 0.06 -0.04 -0.08 0.07 -0.04 -0.08 -0.10 -0.02 -0.07 0.05 0.06 0.16 -0.12 0.17 0.53 0.08 -0.02 0.07 0.07 0.08 0.01 0.05 0.03 0.02 -0.01 0.03 -0.01 -0.00 -0.03 0.00 0.02 -0.01 -0.05 -0.01 -0.01 -0.01 -0.01 0.03 0.04 -0.02 -0.03 0.04 0.02 -0.05 -0.01 -0.10 0.15 0.62 0.01 0.24 0.03 0.01 -0.03 -0.06 0.02 -0.00 -0.01 -0.08 0.00 0.03 0.02 -0.02 -0.04 0.03 -0.01 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.01 0.01 0.00 0.01 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.01 0.05 0.11 0.00 -0.01 -0.01 0.02 -0.00 0.00 -0.01 0.00 0.01 0.05 -0.02 -0.03 -0.06 -0.00 -0.01 -0.02 -0.03 -0.06 0.00 -0.03 -0.09 -0.00 -0.03 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.01 -0.02 -0.07 0.00 -0.04 -0.03 -0.00 0.02 0.01 -0.41 -0.03 -0.14 0.36 -0.11 -0.29 -0.40 0.17 0.32 0.47 0.03 0.16 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.15 -0.08 0.01 -0.07 -0.05 0.05 0.20 -0.18 -0.01 0.01 0.01 0.03 0.02 -0.05 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.17 0.24 -0.00 0.01 0.01 -0.02 0.13 0.13 0.01 0.00 0.01 0.02 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.02 -0.27 0.10 0.11 -0.10 0.60 0.09 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 -0.00 -0.01 0.00 0.01 0.03 -0.01 -0.02 0.00 -0.02 0.00 0.01 -0.02 0.01 -0.00 0.00 0.00 0.01 -0.01 0.02 -0.00 0.00 -0.03 0.04 0.14 -0.07 0.13 0.34 0.03 -0.21 -0.19 -0.07 -0.00 -0.02 0.09 -0.01 -0.07 -0.10 0.05 0.09 0.06 0.01 0.03 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.02 -0.01 -0.04 0.03 0.00 0.01 -0.01 0.01 0.02 -0.02 0.01 -0.09 0.02 -0.09 0.01 -0.00 -0.02 0.04 -0.01 -0.02 0.00 -0.00 -0.00 0.02 -0.02 0.00 0.02 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.81 -0.13 0.18 0.35 0.21 0.07 0.09 0.09 0.02 0.09 0.10 -0.02 0.01 0.04 -0.05 -0.04 -0.09 0.05 0.08 -0.02 0.03 -0.01 -0.03 0.08 -0.01 0.03 0.03 -0.03 -0.06 0.07 -0.05 -0.03 -0.01 0.02 -0.01 -0.06 -0.00 -0.09 -0.00 -0.01 0.02 0.03 -0.00 0.00 0.00 -0.02 0.02 0.02 -0.02 0.01 0.01 0.03 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.03 -0.00 0.03 -0.01 0.03 -0.05 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.06 0.07 -0.07 -0.03 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 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.13 -0.01 -0.19 0.40 0.03 0.08 -0.04 0.01 -0.01 -0.01 -0.02 -0.00 -0.01 0.01 0.03 -0.15 0.01 0.22 -0.01 0.08 0.24 0.04 -0.09 0.22 -0.36 0.14 0.15 -0.17 0.34 0.22 -0.29 0.32 -0.08 -0.01 -0.00 0.02 0.00 0.02 0.01 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.04 0.02 0.04 -0.01 0.00 0.00 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.04 -0.00 0.03 -0.07 0.00 0.00 0.03 0.07 -0.02 0.00 0.01 -0.03 -0.05 0.05 0.02 0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.08 -0.01 -0.14 0.50 0.03 0.09 -0.14 -0.35 -0.08 -0.23 -0.22 0.14 -0.03 -0.28 0.15 -0.09 -0.02 0.13 0.02 0.03 0.12 0.01 -0.05 0.12 0.24 -0.09 -0.12 0.11 -0.23 -0.14 0.18 -0.23 0.05 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.06 0.03 0.05 -0.01 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 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 0.03 -0.00 0.05 -0.07 0.00 0.00 -0.02 -0.06 0.02 -0.02 -0.02 0.08 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.12 -0.03 -0.27 0.54 0.05 0.10 0.06 0.25 0.06 0.13 0.15 -0.15 0.03 0.19 -0.12 0.15 0.15 -0.24 -0.02 -0.12 -0.38 0.06 0.18 -0.28 0.02 -0.03 -0.05 0.04 -0.00 -0.06 0.05 -0.03 0.02 -0.02 -0.00 0.03 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.06 0.03 0.05 -0.01 0.00 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.01 -0.09 0.04 0.00 0.12 0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.01 0.02 -0.04 0.01 -0.07 -0.01 0.01 0.04 -0.01 -0.00 -0.00 0.04 0.02 -0.02 -0.01 0.00 0.10 0.01 -0.00 0.00 0.00 0.00 -0.12 -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 -0.17 0.08 0.13 -0.04 0.67 0.09 -0.04 -0.17 -0.04 -0.12 -0.11 0.08 -0.00 -0.15 0.06 0.09 0.06 -0.12 -0.04 -0.04 -0.18 -0.00 0.06 -0.12 -0.10 0.04 0.04 -0.04 0.09 0.06 -0.07 0.08 -0.02 -0.02 0.03 0.12 -0.01 -0.38 -0.07 -0.04 0.12 0.20 -0.01 -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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 0.00 0.04 0.01 0.00 -0.00 -0.00 0.00 0.02 0.01 0.03 -0.00 0.00 -0.01 -0.03 -0.00 -0.03 -0.08 0.02 0.01 0.00 -0.08 -0.04 0.03 0.01 -0.00 0.04 0.01 0.00 0.00 0.00 0.00 -0.04 -0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.23 0.05 -0.01 0.01 0.21 0.04 0.12 0.36 0.08 0.20 0.20 -0.17 0.03 0.27 -0.15 -0.18 -0.05 0.26 0.02 0.10 0.34 0.02 -0.13 0.28 0.19 -0.07 -0.07 0.09 -0.16 -0.14 0.19 -0.14 0.05 -0.00 -0.01 -0.03 -0.00 -0.13 -0.02 -0.01 0.05 0.07 -0.02 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.02 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.01 0.00 0.01 0.02 0.04 -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 -0.01 -0.00 0.02 -0.02 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.06 -0.14 0.00 -0.01 -0.01 -0.18 0.03 0.05 0.19 -0.02 -0.01 0.16 -0.00 0.02 -0.16 0.04 0.06 -0.02 -0.06 -0.14 -0.05 0.02 0.09 -0.12 -0.03 -0.04 0.01 0.03 0.01 0.02 0.02 -0.02 0.00 0.02 -0.01 -0.01 -0.03 0.02 -0.00 0.02 0.05 -0.02 -0.02 0.02 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.02 -0.01 -0.08 -0.00 0.00 -0.01 -0.00 0.02 0.02 0.39 0.08 0.26 -0.26 0.14 0.36 -0.14 0.14 0.29 0.37 0.08 0.25 0.00 0.00 0.00 0.01 -0.06 -0.02 -0.01 0.00 0.00 -0.01 0.02 0.03 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.04 0.08 0.03 0.05 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.18 -0.06 -0.64 -0.17 0.16 -0.02 0.08 -0.04 0.01 -0.01 -0.03 0.05 0.02 0.01 -0.06 -0.01 0.02 0.02 -0.04 0.04 0.05 -0.01 -0.04 0.07 0.00 -0.01 -0.04 0.02 -0.00 -0.03 0.02 -0.03 0.01 -0.14 0.11 0.64 0.00 0.02 -0.02 0.00 -0.03 -0.03 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.02 -0.00 -0.01 -0.03 0.18 0.15 0.01 -0.07 -0.05 -0.01 -0.01 0.04 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.03 -0.12 -0.04 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.14 -0.11 -0.01 0.00 0.00 0.00 0.04 0.01 0.03 0.00 0.01 0.02 -0.01 -0.02 -0.00 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.00 -0.00 -0.11 0.03 0.19 0.03 0.77 0.09 -0.09 0.03 -0.01 0.02 0.03 -0.05 -0.03 -0.01 0.06 -0.00 0.03 0.00 -0.02 0.00 -0.02 0.01 -0.00 0.02 -0.01 0.00 0.01 0.01 0.00 -0.03 0.03 0.01 0.01 0.06 -0.04 -0.25 0.03 0.29 -0.05 0.02 -0.08 -0.12 -0.09 -0.00 -0.03 -0.07 0.02 0.05 -0.07 0.02 0.04 -0.10 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 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.02 -0.00 0.01 -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 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.03 0.01 -0.00 -0.19 0.01 -0.03 0.09 0.06 -0.02 -0.09 0.03 0.18 -0.10 -0.30 0.15 0.44 -0.20 0.08 0.14 0.22 -0.19 -0.27 -0.01 -0.37 0.06 0.36 -0.18 0.08 -0.23 0.03 -0.00 0.01 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 0.01 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 -0.01 0.01 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.03 0.01 -0.02 0.02 -0.01 -0.00 0.01 0.00 0.03 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.06 0.04 -0.00 0.01 0.39 -0.22 0.03 0.08 -0.08 0.37 0.04 0.22 -0.17 0.06 0.16 -0.10 -0.26 0.13 -0.04 -0.11 -0.15 0.12 -0.21 -0.02 -0.38 0.02 0.31 -0.11 0.02 -0.28 0.01 0.01 -0.02 -0.09 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 -0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.01 0.01 -0.03 -0.04 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.06 -0.01 0.01 0.05 -0.02 0.01 -0.12 0.02 -0.02 0.03 0.03 -0.03 -0.05 -0.01 0.11 0.10 -0.10 -0.14 -0.16 0.11 0.07 -0.25 -0.17 -0.05 -0.27 0.12 0.23 0.23 0.12 -0.46 0.50 0.32 0.12 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 -0.04 0.02 -0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.03 0.01 0.00 -0.01 0.02 0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 0.00 -0.02 0.04 0.04 0.01 0.46 -0.16 0.05 -0.09 -0.16 0.26 0.14 0.12 -0.32 -0.02 -0.39 0.06 0.32 -0.12 0.14 -0.06 0.09 -0.28 0.05 0.03 0.23 0.04 -0.14 -0.02 0.06 0.20 0.01 -0.00 -0.01 -0.04 0.00 0.01 -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 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.03 -0.03 0.01 0.02 0.02 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.00 -0.05 0.06 0.02 0.01 -0.20 -0.16 -0.06 0.35 0.15 0.24 -0.22 0.30 0.33 0.13 -0.29 -0.16 -0.05 0.09 0.17 -0.33 -0.17 -0.18 0.17 -0.05 0.00 -0.09 -0.11 0.19 -0.19 -0.04 -0.04 0.00 0.01 0.03 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.01 -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 0.00 0.00 0.00 -0.02 -0.03 -0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.02 -0.02 -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 -0.00 -0.01 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.02 0.00 0.01 -0.06 -0.00 -0.01 -0.02 -0.24 -0.05 0.28 0.08 0.34 -0.15 0.33 0.19 -0.14 0.31 0.20 0.08 -0.11 -0.21 0.36 0.20 0.19 0.01 0.05 0.21 0.07 -0.13 -0.10 0.12 0.19 0.03 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.01 0.03 0.00 0.01 0.03 -0.01 -0.02 0.03 -0.01 -0.02 0.03 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 0.00 -0.00 -0.00 0.02 0.02 0.00 -0.02 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.13 -0.01 -0.01 -0.00 0.02 0.01 -0.08 -0.03 -0.08 -0.05 0.04 0.09 -0.09 0.06 0.12 -0.12 -0.02 -0.08 0.11 -0.02 -0.02 -0.02 0.01 0.00 0.02 0.17 0.02 0.01 0.02 0.01 -0.03 -0.01 -0.03 0.02 -0.03 -0.03 0.02 -0.07 -0.03 0.00 0.02 0.04 -0.07 -0.03 -0.05 0.01 -0.01 -0.02 -0.01 0.00 0.02 -0.02 -0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.03 -0.04 0.40 -0.00 0.07 0.40 -0.11 -0.25 0.39 -0.14 -0.25 0.44 0.01 0.10 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.07 0.04 0.01 -0.13 -0.08 -0.01 -0.18 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.26 -0.01 -0.01 -0.00 -0.00 -0.02 0.25 0.14 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.03 0.01 0.04 0.00 0.20 0.01 -0.00 -0.03 -0.01 0.06 0.02 0.05 -0.02 0.06 0.03 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 0.01 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.02 -0.01 -0.08 0.01 -0.51 -0.16 0.09 -0.42 -0.49 -0.02 0.00 0.00 -0.04 0.01 0.03 -0.03 0.01 0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.03 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 -0.01 -0.00 -0.01 0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.08 0.13 0.29 -0.00 0.00 0.00 0.12 -0.06 -0.12 0.22 -0.12 -0.25 -0.22 0.12 0.23 -0.06 0.06 0.13 0.03 -0.11 -0.25 0.01 -0.01 0.01 0.03 -0.07 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 0.01 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 -0.02 -0.08 -0.19 -0.44 0.12 0.24 0.34 -0.11 -0.21 -0.07 0.07 0.14 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 -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 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.21 -0.07 -0.20 -0.00 0.00 0.00 0.36 0.03 0.14 0.19 0.00 0.04 -0.19 -0.00 -0.04 -0.33 -0.03 -0.14 0.16 0.07 0.18 0.01 0.00 -0.00 -0.09 -0.04 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.44 -0.02 -0.13 0.02 0.08 0.19 -0.04 -0.08 -0.19 0.42 0.01 0.10 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -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 0.04 -0.02 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.37 -0.02 -0.21 0.24 0.46 -0.11 0.24 -0.31 -0.12 -0.14 -0.37 0.10 0.28 0.06 0.17 0.05 0.01 -0.29 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -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 -0.01 -0.01 0.03 0.02 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.04 0.01 -0.00 -0.00 0.01 0.02 0.01 -0.13 -0.07 0.07 0.03 0.14 0.01 0.07 -0.27 -0.01 -0.15 0.18 0.34 -0.08 0.18 -0.23 -0.09 0.18 0.48 -0.12 -0.36 -0.08 -0.22 -0.07 -0.02 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 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 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 -0.04 -0.03 0.01 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.07 -0.01 0.00 0.00 -0.00 0.08 0.05 -0.55 -0.25 0.29 0.13 0.60 0.06 0.32 0.06 0.00 0.04 -0.05 -0.09 0.02 -0.04 0.06 0.02 -0.04 -0.12 0.03 0.07 0.02 0.04 0.02 0.00 -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 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.08 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.18 0.96 -0.15 -0.00 -0.01 0.04 -0.01 -0.01 0.05 0.02 -0.02 -0.01 -0.03 -0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.00 0.03 -0.03 -0.01 -0.01 -0.01 0.00 -0.06 -0.01 -0.04 -0.01 -0.00 0.04 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 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -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 0.05 0.01 -0.05 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.04 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.06 -0.01 0.02 0.01 -0.05 -0.00 -0.02 -0.40 -0.01 -0.23 -0.22 -0.43 0.11 0.11 -0.12 -0.05 0.15 0.44 -0.11 0.42 0.08 0.26 0.01 -0.01 -0.11 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 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 -0.04 -0.05 -0.01 -0.05 -0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.06 -0.01 0.00 0.00 -0.01 0.02 0.01 -0.09 -0.02 0.03 0.02 -0.07 -0.01 -0.04 0.37 0.01 0.22 0.23 0.44 -0.12 -0.14 0.16 0.07 0.15 0.44 -0.11 0.39 0.07 0.24 0.02 -0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.02 0.06 -0.06 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 0.02 -0.00 0.02 0.01 -0.10 -0.04 -0.02 0.20 0.08 -0.10 -0.05 0.21 0.02 0.11 -0.44 -0.04 -0.26 0.10 0.15 -0.04 -0.44 0.57 0.24 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 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.06 -0.02 0.02 -0.00 -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 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.01 -0.00 0.03 -0.10 -0.06 0.58 0.13 -0.16 -0.08 0.55 0.06 0.28 0.16 0.01 0.10 -0.03 -0.04 0.01 0.15 -0.19 -0.08 0.06 0.15 -0.03 -0.02 -0.01 -0.01 0.05 0.01 -0.26 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 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 -0.02 -0.01 0.00 -0.00 -0.01 0.01 -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 -0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.02 0.16 0.04 -0.05 -0.03 0.16 0.02 0.08 0.07 0.00 0.04 0.01 0.02 -0.00 0.03 -0.04 -0.02 -0.07 -0.17 0.03 0.40 0.08 0.22 -0.17 -0.02 0.79 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 -0.05 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.06 -0.06 0.47 -0.52 0.64 0.27 -0.10 -0.02 -0.07 -0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.02 0.03 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 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -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 -0.08 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.15 -0.14 0.97 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 0.01 0.01 -0.00 -0.06 0.08 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 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.04 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.06 0.00 0.00 0.00 0.03 0.01 0.03 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 -0.27 0.33 0.73 -0.03 -0.01 -0.03 -0.35 -0.13 -0.38 -0.02 0.03 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 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 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 -0.01 -0.00 -0.01 0.02 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 -0.00 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 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 -0.04 -0.16 -0.06 -0.18 0.06 0.02 0.07 -0.30 0.38 0.83 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.02 -0.04 -0.00 -0.00 -0.00 -0.05 -0.02 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.17 0.21 0.46 0.02 0.01 0.02 0.56 0.21 0.59 0.01 -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 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.02 -0.06 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.63 0.24 0.69 -0.02 -0.01 -0.02 -0.08 0.10 0.21 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -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 0.02 0.06 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.02 0.13 -0.19 -0.67 0.70 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.01 -0.09 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -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 -0.21 -0.16 0.95 0.03 0.09 -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 0.01 -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 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.01 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 -0.10 0.95 -0.27 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 15.99491 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 295.10875 0.99991 -0.00855 0.0099 0.00869 0.99986 -0.01456 -0.00977 0.01464 0.99985 asymmetric 1 0.03053 0.00742 0.00687 0.63616 0.15457 0.14315 810813.0 23.50 54.36 74.82 113.01 120.64 142.44 168.29 216.28 261.14 282.44 311.83 356.58 377.29 409.44 422.56 454.11 459.47 474.59 480.83 541.71 550.33 584.31 600.42 618.02 673.90 709.32 734.59 791.58 807.29 912.56 924.83 942.74 976.38 1030.21 1041.64 1111.43 1174.40 1185.41 1213.68 1230.60 1286.26 1294.63 1319.35 1350.18 1358.75 1363.56 1377.62 1396.98 1410.03 1420.74 1460.01 1464.46 1497.75 1507.91 1536.50 1575.41 1591.02 1635.50 1640.89 1718.97 1743.38 1749.06 1764.25 1772.44 1792.75 1823.16 1865.49 1895.75 1902.59 1906.37 1956.93 1963.97 2005.23 2010.93 2022.78 2046.15 2050.69 2061.16 2084.86 2113.94 2122.75 2126.90 2131.25 2154.66 2164.50 2173.78 2175.26 2216.02 2326.41 2340.36 4342.14 4347.88 4368.44 4405.01 4434.58 4438.96 4444.44 4448.23 4457.22 4484.80 4504.97 4594.93 4606.30 4615.40 4643.25 4697.89 4707.62 5265.48 0.308822 0.327645 0.328589 0.260733 -1319.225628 -1319.206805 -1319.205861 -1319.273717 205.600 73.075 142.815 0.000 0.000 0.000 0.889 2.981 42.944 0.889 2.981 34.389 203.823 67.113 65.482 1 0.593 1.986 7.036 2 0.594 1.982 5.372 3 0.596 1.977 4.740 4 0.600 1.964 3.927 5 0.601 1.960 3.799 6 0.604 1.950 3.474 7 0.608 1.935 3.150 8 0.618 1.902 2.668 9 0.630 1.865 2.313 10 0.636 1.845 2.167 11 0.646 1.816 1.986 12 0.661 1.766 1.746 13 0.670 1.742 1.647 14 0.683 1.702 1.506 15 0.688 1.685 1.453 16 0.703 1.644 1.333 17 0.705 1.637 1.313 18 0.713 1.616 1.261 19 0.716 1.607 1.240 20 0.747 1.520 1.053 21 0.752 1.508 1.029 22 0.771 1.457 0.940 23 0.780 1.433 0.901 24 0.791 1.406 0.860 25 0.826 1.320 0.742 26 0.849 1.266 0.676 27 0.866 1.227 0.632 28 0.905 1.139 0.544 29 0.917 1.115 0.522 0.131707e+23 22.119609 50.932281 0.903568e+07 6.955961 16.016692 0.100000e+01 0.000000 0.000000 0.199263e+09 8.299427 19.110137 0.731511e+07 6.864221 15.805452 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1567 -0.8459 4.8124 5.3410 -140.9804 -139.5050 -121.7904 1.9180 9.9350 -5.8499 -6.8885 -5.4130 12.3016 1.9180 9.9350 -5.8499 100.8120 -44.7138 7.9989 -4.6224 1.2711 -0.0279 -21.3406 15.3783 -20.3669 -32.4588 -8387.7446 -1739.6841 -857.3997 17.5044 138.9461 -37.4248 -111.3748 0.0116 7.8023 -1620.4077 -1418.0975 -381.9470 -0.7563 -15.9529 43.9543 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1319.5344499 3.912E-9 1.145E-5 0.3088223 0.3276449 -1319.206805 -1319.2058608 -1319.273717 -5.0546593,-4.7582395,9.8128988,2.1162388,7.2343857,-3.0803837 C01 [X(C14H18Cl1N3O2)] 0.8523607 -0.1572737 1.9142393 -1.1124595 0.1451563 0.1352435 0.1716061 -0.1414671 -0.0488995 0.1421935 -0.0429242 -0.162065 -0.8780521 0.1000139 -0.0136679 0.0754651 -0.6948608 0.0449216 0.0092226 -0.0315293 -1.3685586 -2.8685959 -0.1862245 -0.0074471 0.2051079 -0.7397786 -0.0382081 -0.140993 -0.1367778 -0.471616 -0.3821637 -0.081675 -0.0268233 -0.2886213 -1.1813269 0.067226 -0.1056982 0.3451448 -0.0873656 -0.284433 0.2410772 0.0142158 0.1153844 -0.5674563 -0.2176913 -0.0040363 -0.5280246 -0.4856467 -0.4209118 -0.070088 0.077789 -0.0718715 -0.9203839 0.0731288 0.129925 0.1459711 -0.7582742 0.1216785 -0.0407824 -0.0586909 0.0314796 0.1868754 -0.0537372 0.0521628 -0.0423225 0.1270147 0.4990839 -0.1451353 0.0150558 -0.0614474 0.2218533 -0.0052392 0.0142221 0.0943409 1.1194999 1.4686009 0.4675608 0.2444576 0.6281142 1.5582792 -0.1349237 0.5372912 -0.0773124 0.4130512 0.0261239 -0.027788 -0.0079343 -0.0321534 -0.0050146 0.0261134 -0.0181911 0.0310778 0.0385374 0.0496987 0.0039553 0.0039181 -0.0042326 0.0935991 -0.0192366 0.0067204 -0.0095782 -0.0404362 0.0188083 0.0675676 0.0268305 0.0325856 0.059364 -0.0321692 -0.0293307 -0.0094202 0.0758738 0.0984337 0.0439295 -0.005316 0.1174206 1.0590436 -0.0061732 0.0077302 0.0612153 0.1798647 2.1839027 -0.1226889 -0.2320018 -0.5050078 0.1293844 0.055243 -0.3834472 0.0186937 0.2306897 0.0594595 -0.0111142 -0.1358875 -0.0432178 0.3992062 0.1077402 -0.1381001 0.0981043 0.681075 -0.3769722 0.0198963 0.0893628 -0.0970508 -0.1298762 0.0808285 -0.134729 0.0999999 -0.04419 -0.327805 -0.0277608 -0.0553403 0.1981824 -0.1622041 0.0417745 0.2333878 0.0354024 -0.1352402 -0.1407507 -0.0106748 -0.0171182 0.009447 -0.1108968 0.0890891 0.0326752 0.0759991 0.0136201 -0.1141854 0.0506633 0.1072124 0.0120134 -0.1147482 0.0791596 0.0155944 0.0755127 -0.0111338 1.3779066 -0.2454012 -0.2222463 -0.2365436 0.0053753 0.0330607 -0.2041976 0.0284352 -0.0254266 0.0310415 0.0095233 0.0170148 -0.067151 -0.1638212 0.0802435 0.0199856 -0.0023959 0.024777 0.0725396 -0.0191891 0.0845106 -0.0732984 0.0021757 -0.0486798 -0.048108 -0.0029133 -0.0209645 0.0926454 -0.0182702 0.0470843 -0.0113709 0.0515103 0.0140749 0.0674822 0.0540839 -0.1931333 0.0227194 0.1398106 0.0713324 0.0998653 -0.1476781 -0.0251097 0.0654291 -0.0500176 0.0655471 -0.1657571 -0.0651458 -0.1157074 -0.037693 0.0635219 -0.0009368 -0.1336374 -0.015388 0.0389965 -0.1415346 -0.0214881 -0.1576395 -0.0221186 0.0985671 -0.0124833 -0.1022572 -0.0102955 -0.0235544 0.0308166 -0.1152181 0.0702741 -0.1281684 -0.1282992 0.1003712 0.0450469 0.0571135 0.0121565 -0.0179129 0.1359686 0.0659283 0.1537445 -0.0910586 -0.0601827 0.0516772 -0.0405568 0.0246367 0.0271452 -0.0957107 0.0479488 -0.0435208 -0.1931399 0.0720048 0.038581 0.0970444 0.0643948 -0.1659132 -0.0033412 -0.1132032 -0.0427164 0.0469286 -0.0505762 -0.138307 -0.0320995 0.0225383 0.0690226 0.0346963 0.0691534 0.0274846 0.0632004 -0.0118301 0.1031364 -0.0507172 -0.1834423 0.5205233 -0.1416911 0.0034688 -0.1079473 0.5817769 0.0282586 -0.0002012 -0.0279617 0.3977255 0.2063225 -0.0142879 0.020037 -0.0059661 0.128458 0.0086204 0.029142 0.041509 0.126587 0.1821201 -0.009203 0.0289422 -0.0152103 0.0939254 0.0452616 0.0315254 0.036046 0.0580207 0.0864042 0.0380163 0.0487822 0.0396883 0.1526503 -0.0910521 0.0483876 -0.0932984 0.03944 0.0202273 -0.0244194 -0.0918201 -0.0311928 0.1784914 -0.0539557 -0.0805562 -0.0620455 0.1125602 0.0388468 -0.0336423 -0.0796972 -0.0183532 0.170673 -0.0517411 -0.0687242 -0.0506089 0.0909892 0.0933761 0.0331044 0.0519789 0.0272643 0.1471512 -0.084295 0.048996 -0.0795062 0.0534516 319.3431387|-6.6327516|262.9102253|-7.7234103|22.4209185|278.6069025 0.000006738 0.000018478 -0.000005462 0.000000273 -0.000014982 0.000014808 -0.000010422 0.000000696 0.000016045 0.000003595 0.000005176 -0.000008565 -0.000001799 -0.000022786 -0.000014986 0.000014553 0.000002472 -0.000029135 -0.000002348 -0.000002059 0.000008509 0.000005935 -0.000016964 0.000006798 -0.000004372 -0.000001185 -0.000005874 0.000000611 -0.000010022 -0.000008467 -0.000003868 0.000010515 0.000006555 -0.000000891 -0.000010992 0.000017602 0.000009761 0.000005647 -0.000010491 0.000008703 -0.000000317 0.000001030 0.000007472 -0.000005744 -0.000031854 -0.000008179 -0.000002204 0.000008109 -0.000001584 0.000014088 0.000000283 0.000003619 -0.000000592 0.000003866 0.000002272 0.000016539 -0.000008986 -0.000009400 0.000017356 0.000003514 -0.000005335 -0.000002985 0.000023604 -0.000004281 0.000012562 -0.000001241 0.000001662 -0.000018583 -0.000004297 -0.000001881 -0.000004526 -0.000012980 0.000001982 -0.000006746 -0.000005723 -0.000002396 0.000014383 0.000005629 -0.000004026 0.000016173 0.000014154 0.000000872 0.000014564 -0.000000067 -0.000007132 -0.000003240 0.000025397 -0.000004169 -0.000005814 0.000016066 -0.000004605 -0.000017398 0.000018488 0.000004476 -0.000017282 -0.000000145 0.000004022 0.000015058 -0.000019777 0.000009971 -0.000022310 -0.000030793 -0.000002561 -0.000012486 0.000012901 -0.000005412 0.000009989 -0.000003439 -0.000002875 -0.000003008 0.000007645 0.000001018 0.000028529 -0.000008720 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7175,.0056,.4668;2.5584,-1.2329,-1.5807;.0188,-1.0797,-.4926;1.133,.9688,-.1375;1.4344,1.3874,-1.4018;1.1829,3.1555,-.0179;3.6532,-.8139,.613;2.3627,-1.2181,-.1643;1.0809,-.4486,.2081;4.2385,.5346,.1566;3.3674,-.7698,2.1244;4.6939,-1.9168,.3363;.9925,2.0378,.6674;-1.2944,-.7608,-.1982;1.4535,2.7009,-1.2745;-2.2277,-1.1859,-1.1466;-1.7149,-.0959,.9537;-3.5834,-.9581,-.9463;-3.0765,.1375,1.1544;-3.9942,-.2946,.207;2.1383,-2.2517,.1125;.9277,-.5014,1.2845;4.4034,.5549,-.9233;3.6056,1.3811,.4269;5.2065,.6867,.6425;4.3081,-.6755,2.6738;2.8711,-1.6851,2.4627;2.7407,.0837,2.3974;4.3356,-2.8916,.6821;5.6264,-1.6923,.8615;4.9163,-1.9934,-.7306;2.4487,-.3261,-1.9114;.76,1.9529,1.7169;1.6635,3.3501,-2.11;-1.8812,-1.6963,-2.0368;-1.0195,.2432,1.7081;-4.3064,-1.2893,-1.6807;-3.4072,.6526,2.0472; Gaussian 16 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7175,.0056,.4668;2.5584,-1.2329,-1.5807;.0188,-1.0797,-.4926;1.133,.9688,-.1375;1.4344,1.3874,-1.4018;1.1829,3.1555,-.0179;3.6532,-.8139,.613;2.3627,-1.2181,-.1643;1.0809,-.4486,.2081;4.2385,.5346,.1566;3.3674,-.7698,2.1244;4.6939,-1.9168,.3363;.9925,2.0378,.6674;-1.2944,-.7608,-.1982;1.4535,2.7009,-1.2745;-2.2277,-1.1859,-1.1466;-1.7149,-.0959,.9537;-3.5834,-.9581,-.9463;-3.0765,.1375,1.1544;-3.9942,-.2946,.207;2.1383,-2.2517,.1125;.9277,-.5014,1.2845;4.4034,.555,-.9233;3.6056,1.3811,.4269;5.2065,.6867,.6425;4.3081,-.6755,2.6738;2.8711,-1.6851,2.4627;2.7407,.0837,2.3974;4.3356,-2.8916,.6821;5.6264,-1.6923,.8615;4.9163,-1.9934,-.7306;2.4487,-.3261,-1.9114;.76,1.9529,1.7169;1.6635,3.3501,-2.11;-1.8812,-1.6963,-2.0368;-1.0195,.2432,1.7081;-4.3064,-1.2893,-1.6807;-3.4072,.6526,2.0472; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF26/o #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 triadimenol_RR CONF26 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 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 576 A 556 A 556 881 576 78 78 1721.3711786997 38 38 38 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 -0.0456452600 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.614896 0.000000 5.916390 2.767092 0.000000 6.944257 2.993675 2.358768 0.000000 7.520001 2.856823 2.986102 1.365469 0.000000 7.600879 4.857202 4.417830 2.190532 2.259350 0.000000 9.407622 2.487238 3.808104 3.176931 3.718687 4.717722 0.000000 8.196699 1.429915 2.370829 2.509086 3.030164 4.532304 1.559756 0.000000 6.818430 2.449077 1.420265 1.459832 2.467277 3.612594 2.629533 1.540792 0.000000 9.974848 2.994098 4.564265 3.149424 3.319454 4.029391 1.539283 2.587117 3.307521 0.000000 9.267368 3.820519 4.261145 3.623718 4.563345 4.976881 1.538807 2.539347 3.000595 2.516462 0.000000 10.588243 2.950083 4.821257 4.607785 4.956180 6.179106 1.541451 2.484618 3.902130 2.499844 2.504551 0.000000 7.013850 4.266494 3.465802 1.345422 2.213520 1.324853 3.900594 3.629016 2.529920 3.613429 3.955439 5.426714 0.000000 4.537996 4.120441 1.383075 2.981212 3.675519 4.637591 5.013969 3.685776 2.429919 5.693556 5.208362 6.122291 3.716321 0.000000 7.856193 4.097504 4.118527 2.096568 1.319804 1.363417 4.555851 4.173478 3.500863 3.807516 5.221247 5.866764 2.103115 4.548894 0.000000 4.025110 4.805935 2.342172 4.117669 4.483005 5.635059 6.149738 4.694441 3.650370 6.816825 6.494388 7.116311 4.904247 1.396794 5.354822 0.000000 4.033363 5.096789 2.462828 3.230357 4.203189 4.462452 5.426661 4.374540 2.914927 6.039535 5.258758 6.691090 3.458995 1.394982 4.777643 2.421218 0.000000 2.734939 6.180594 3.632742 5.158690 5.557621 6.364139 7.404122 6.002986 4.831957 8.039055 7.601202 8.430821 5.702472 2.416216 6.234296 1.389257 2.800857 0.000000 2.732278 6.411731 3.711460 4.481040 5.333282 5.350236 6.818133 5.758601 4.303759 7.393346 6.579311 8.078919 4.517124 2.410886 5.743747 2.786832 1.395897 2.422899 0.000000 1.768440 6.856579 4.148511 5.291797 5.906487 6.225467 7.675764 6.434380 5.077390 8.274464 7.622005 8.839235 5.524370 2.769557 6.390989 2.397352 2.406672 1.392554 1.387972 0.000000 8.181349 2.020187 2.496382 3.383013 4.003941 5.492502 2.147688 1.093294 2.092512 3.489402 2.784664 2.587175 4.474386 3.755373 5.188540 4.667223 4.494720 5.960906 5.829901 6.437913 0.000000 6.714461 3.376921 2.078076 2.055676 3.322735 3.890306 2.824395 2.161491 1.088542 3.647871 2.594163 4.133695 2.613888 2.683924 4.132768 4.041644 2.693911 5.053214 4.056871 5.042660 2.429561 0.000000 10.230687 2.651910 4.699143 3.388835 3.120427 4.237220 2.190190 2.807870 3.650529 1.092579 3.480918 2.789399 4.045153 5.892527 3.664776 6.859401 6.432796 8.128911 7.774280 8.515801 3.752436 4.251009 0.000000 9.424154 3.458384 4.445916 2.569513 2.838785 3.035737 2.203470 2.941142 3.125719 1.090987 2.750396 3.474091 2.705081 5.384149 3.044422 6.564518 5.546849 7.683773 6.835649 7.785477 3.930566 3.383916 1.772619 0.000000 10.946607 3.954694 5.596428 4.157050 4.347296 4.766563 2.159944 3.516516 4.300946 1.093758 2.774814 2.671096 4.425353 6.712933 4.670883 7.872343 6.972459 9.082505 8.316890 9.263086 4.281186 4.486862 1.764664 1.758255 0.000000 10.288220 4.633875 5.346701 4.548436 5.396704 5.629243 2.166791 3.483337 4.067713 2.793863 1.093481 2.674687 4.730829 6.296352 5.927739 7.587637 6.290584 8.686835 7.582961 8.669378 3.708480 3.658932 3.802940 3.125954 2.605530 0.000000 8.978066 4.080575 4.151568 4.101874 5.141890 5.695189 2.189094 2.716166 3.133245 3.480707 1.094829 2.810381 4.540083 5.028540 5.934121 6.266844 5.082719 7.335539 6.356641 7.358905 2.526139 2.562458 4.339494 3.753142 3.793792 1.768922 0.000000 8.676093 4.194239 4.136894 3.129507 4.223762 4.206723 2.196011 2.898213 2.798459 2.732770 1.093478 3.473533 3.141297 4.871609 4.689327 6.233483 4.687117 7.229117 5.948723 7.092218 3.322286 2.206339 3.743503 2.512823 3.085996 1.763359 1.774820 0.000000 10.464470 3.321133 4.826763 5.082429 5.574011 6.855412 2.187918 2.721989 4.097131 3.467589 2.742166 1.094578 5.956093 6.083789 6.588707 7.023561 6.670735 8.312708 8.021066 8.738186 2.358419 4.205940 3.802705 4.342126 3.682905 2.979707 2.602079 3.786554 0.000000 11.477073 3.948165 5.801199 5.316983 5.672785 6.634706 2.174127 3.453801 4.757725 2.717063 2.747569 1.093519 5.951847 7.063186 6.424681 8.122535 7.513484 9.414255 8.897992 9.743620 3.611210 4.865746 3.119547 3.703861 2.425681 2.460981 3.186827 3.720282 1.771024 0.000000 10.886072 2.619224 4.987618 4.841414 4.899339 6.399734 2.189001 2.728061 4.240040 2.763515 3.470931 1.092531 5.796580 6.354135 5.858573 7.201440 7.100013 8.565202 8.483969 9.119278 2.914560 4.711231 2.606539 3.800658 3.025285 3.700959 3.804647 4.339568 1.771971 1.769155 0.000000 8.511877 0.971420 2.912881 2.560173 2.055392 4.160428 2.839254 1.963494 2.525472 2.867149 4.162722 3.552961 3.789233 4.139359 3.249460 4.815820 5.059382 6.141400 6.335689 6.782255 2.810712 3.543698 2.360838 3.117852 3.892754 4.960186 4.599766 4.338056 4.107106 4.433215 3.203554 0.000000 6.878435 4.925224 3.824622 2.132223 3.240509 2.152808 4.152712 4.020330 2.854227 4.067713 3.791829 5.688352 1.078318 3.905457 3.160508 5.194010 3.302327 5.867883 4.281399 5.471121 4.706673 2.497773 4.711639 3.176267 4.746481 4.518117 4.271839 2.807225 6.109437 6.140181 6.232048 4.605444 0.000000 8.503202 4.699508 4.994377 3.137293 2.099119 2.155327 5.358465 5.014311 4.488073 4.437912 6.148730 6.550486 3.144196 5.413250 1.078686 6.053454 5.716190 6.888033 6.591176 7.117674 6.045257 5.186333 4.090038 3.752963 5.217560 6.788519 6.908076 5.669782 7.341324 7.068303 6.405942 3.764429 4.172902 0.000000 4.886931 4.486919 2.524865 4.449233 4.572218 6.083174 6.199152 4.663238 3.920482 6.872967 6.761763 6.993727 5.432657 2.144732 5.571023 1.083118 3.395942 2.152173 3.869847 3.385952 4.591747 4.510944 6.767848 6.756158 7.943046 7.844693 6.544430 6.647732 6.889832 8.047612 6.928148 4.543180 5.863709 6.167352 0.000000 4.865007 5.079013 2.769670 2.926828 4.123410 4.038801 4.914393 4.132892 2.672110 5.489887 4.521550 6.260292 2.889987 2.172019 4.588276 3.413364 1.080569 3.881044 2.132771 3.375058 4.329220 2.127293 6.035711 4.932400 6.332096 5.491818 4.407319 3.826210 6.289418 6.973624 6.795821 5.045111 2.467819 5.606194 4.304480 0.000000 2.877458 6.865719 4.490318 6.088302 6.340213 7.256280 8.297110 6.839706 5.770329 8.928396 8.581099 9.244873 6.682849 3.398374 7.018694 2.148715 3.883303 1.082448 3.403880 2.156499 6.758378 6.066997 8.935033 8.612373 9.989789 9.672010 8.297002 8.256951 9.101343 10.260876 9.298129 6.827243 6.908227 7.572784 2.484778 4.963451 0.000000 2.872937 7.232215 4.603138 5.048427 5.989704 5.621299 7.352360 6.456183 4.973693 7.876863 6.922738 8.669360 4.814575 3.391694 6.233429 3.869305 2.149350 3.403890 1.082475 2.151250 6.552141 4.550222 8.356984 7.234369 8.727545 7.853809 6.712249 6.184101 8.624140 9.408020 9.165021 7.135789 4.377854 7.090174 4.952316 2.446145 4.298452 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8515,-.0486,.422;2.4381,-1.0312,-1.7072;-.1053,-.9991,-.6177;.9936,1.0138,-.0659;1.2953,1.5527,-1.2837;1.0279,3.1795,.2611;3.5243,-.8153,.5199;2.2387,-1.1524,-.2965;.9505,-.4303,.1432;4.1013,.5744,.1955;3.2343,-.9169,2.0277;4.5734,-1.8798,.1429;.8436,2.0004,.8364;-1.4215,-.7185,-.2986;1.3049,2.8482,-1.0321;-2.3493,-1.0578,-1.286;-1.8496,-.169,.91;-3.7071,-.8592,-1.0694;-3.2132,.0352,1.1276;-4.1255,-.3111,.1405;2.0208,-2.2091,-.1199;.7949,-.5863,1.2093;4.2688,.6985,-.877;3.4618,1.3872,.5431;5.0669,.6862,.6968;4.1729,-.8689,2.5866;2.7435,-1.8636,2.2759;2.601,-.0975,2.3785;4.2211,-2.8854,.3934;5.503,-1.7,.6901;4.799,-1.8531,-.9257;2.3229,-.0978,-1.9506;.6089,1.8146,1.8724;1.5124,3.5753,-1.8014;-1.9969,-1.4789,-2.2197;-1.1585,.1015,1.6954;-4.4258,-1.1239,-1.8343;-3.5499,.4607,2.0642; 0.6361648 0.1545698 0.1431530 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= 556 RedAO= T EigKep= 1.11D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 7.92D-07 NBFU= 555 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= 570 570 570 570 570 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53444986387 -1319.53444986381 0.000000000064 -1319.53444986 2 1.314778186690e+03 -6.536899616331e+03 2.181253711319e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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. PT1951.300S Wed Sep 1 07:00:08 2021 -101.55821 -19.17238 -19.12801 -14.41377 -14.35679 -14.32291 -10.28839 -10.25255 -10.25061 -10.23888 -10.23429 -10.23399 -10.19269 -10.19215 -10.18885 -10.18595 -10.18575 -10.15269 -10.14981 -10.14912 -9.47276 -7.23720 -7.22767 -7.22739 -1.11005 -1.08035 -1.03097 -0.92010 -0.89738 -0.86385 -0.84343 -0.81930 -0.77302 -0.76615 -0.72253 -0.68447 -0.68191 -0.66814 -0.64899 -0.63875 -0.62230 -0.59702 -0.57208 -0.54898 -0.54228 -0.52641 -0.49602 -0.49049 -0.48296 -0.46954 -0.46498 -0.45544 -0.45159 -0.43947 -0.43690 -0.43010 -0.42106 -0.41372 -0.39899 -0.39132 -0.38651 -0.37861 -0.37547 -0.37266 -0.36125 -0.35871 -0.35213 -0.33669 -0.32644 -0.32486 -0.32243 -0.32110 -0.31002 -0.30405 -0.28928 -0.28320 -0.27328 -0.23943 -0.03065 -0.02290 -0.01918 0.00287 0.00725 0.01211 0.02004 0.02301 0.02360 0.03177 0.03678 0.03919 0.04426 0.04623 0.04734 0.05651 0.05798 0.06054 0.06903 0.07127 0.07329 0.07749 0.07968 0.08325 0.08725 0.08792 0.09465 0.09971 0.10491 0.10702 0.11217 0.11508 0.11885 0.12155 0.12503 0.12930 0.13216 0.13297 0.13656 0.13771 0.14302 0.14741 0.15122 0.15415 0.15663 0.15922 0.16224 0.16413 0.17084 0.17271 0.17796 0.17937 0.18368 0.19132 0.19263 0.19634 0.19766 0.19839 0.20325 0.20531 0.20784 0.21015 0.21336 0.21651 0.21822 0.22145 0.22242 0.22540 0.22771 0.23199 0.23411 0.23788 0.24060 0.24224 0.24550 0.25049 0.25379 0.25440 0.25667 0.25879 0.26092 0.26515 0.27004 0.27573 0.27744 0.28051 0.28604 0.29080 0.29265 0.29493 0.29864 0.30059 0.30825 0.30866 0.31168 0.31974 0.32558 0.32832 0.33469 0.33879 0.33992 0.34511 0.35130 0.35377 0.35978 0.36173 0.36691 0.37571 0.38378 0.38857 0.40119 0.40952 0.41517 0.42693 0.42887 0.43651 0.43865 0.44599 0.44799 0.45830 0.46094 0.46405 0.47359 0.48936 0.49152 0.49749 0.51010 0.51650 0.52538 0.53128 0.54489 0.54683 0.55933 0.56728 0.57028 0.57282 0.58215 0.58523 0.59130 0.59789 0.60068 0.60336 0.60734 0.61353 0.62628 0.63011 0.64154 0.64351 0.65465 0.65860 0.66044 0.66438 0.67463 0.67674 0.68636 0.69225 0.69385 0.69528 0.70517 0.71216 0.71684 0.72084 0.72674 0.72890 0.73830 0.74118 0.74508 0.74930 0.75618 0.76292 0.76888 0.78269 0.78871 0.79550 0.80160 0.80862 0.82054 0.82478 0.84182 0.84820 0.84988 0.85433 0.85641 0.86293 0.86966 0.87290 0.87892 0.88330 0.89309 0.90545 0.91366 0.92013 0.92642 0.92809 0.93687 0.95103 0.95515 0.98074 0.98756 0.99933 1.00277 1.00840 1.01788 1.03154 1.04062 1.04528 1.06291 1.07171 1.07747 1.08598 1.09521 1.09671 1.11458 1.11862 1.12800 1.14468 1.15407 1.16605 1.17446 1.17775 1.19955 1.20368 1.21933 1.22336 1.24267 1.25105 1.27010 1.27849 1.29110 1.29847 1.30689 1.32846 1.33121 1.34885 1.35613 1.37752 1.40484 1.41191 1.42209 1.42668 1.46240 1.47100 1.47886 1.48136 1.48773 1.49633 1.51043 1.51872 1.52181 1.53579 1.54196 1.55028 1.55657 1.56779 1.57596 1.58626 1.59993 1.60730 1.61505 1.62317 1.62716 1.63742 1.65249 1.65588 1.66593 1.67423 1.68012 1.68315 1.69725 1.69865 1.70277 1.72144 1.73047 1.74015 1.74604 1.75233 1.76771 1.77048 1.77776 1.78485 1.78901 1.79918 1.81014 1.82919 1.83763 1.85052 1.85358 1.86362 1.86869 1.87626 1.90315 1.90618 1.91290 1.92953 1.93158 1.94180 1.94906 1.96285 1.96653 1.97531 1.99498 2.01356 2.01786 2.02497 2.03766 2.05459 2.06691 2.08583 2.08642 2.09731 2.10668 2.11996 2.13016 2.14929 2.16661 2.18922 2.19668 2.20771 2.21355 2.25248 2.26033 2.27266 2.28719 2.28774 2.29647 2.31151 2.31883 2.32768 2.34551 2.35810 2.39124 2.40681 2.41863 2.42172 2.44564 2.45351 2.45623 2.46499 2.47893 2.49278 2.50674 2.53293 2.53941 2.54003 2.54681 2.55049 2.56153 2.57157 2.58141 2.60099 2.61233 2.61459 2.62996 2.63506 2.65666 2.65975 2.66206 2.66760 2.69550 2.70228 2.70509 2.71899 2.73035 2.74423 2.75718 2.76159 2.76573 2.78106 2.79455 2.79817 2.80538 2.81516 2.82830 2.83092 2.83927 2.85745 2.86648 2.87095 2.88909 2.91300 2.91583 2.93053 2.93876 2.94858 2.95595 2.97977 2.99994 3.03019 3.04845 3.05572 3.06182 3.08178 3.09191 3.12582 3.13623 3.15395 3.16710 3.18166 3.19122 3.20993 3.22941 3.25442 3.27709 3.28175 3.29320 3.31274 3.33156 3.37926 3.43070 3.45824 3.50595 3.55603 3.58608 3.61205 3.63938 3.65985 3.70591 3.72538 3.79036 3.80290 3.80771 3.80864 3.83384 3.83821 3.83965 3.86444 3.87835 3.93396 3.94188 3.98194 4.00010 4.03514 4.05653 4.14335 4.16025 4.18294 4.20401 4.25071 4.30051 4.30430 4.34896 4.48295 4.68035 4.80876 4.84289 5.06243 5.10895 5.17081 5.41610 5.43483 5.44599 5.68034 5.82416 9.77411 23.57896 23.78445 23.81663 23.82086 23.90708 23.94010 23.96449 23.96987 23.98983 23.99886 24.02091 24.03562 24.09476 24.17353 25.82819 26.12611 26.58965 35.50759 35.53167 35.69551 49.96222 50.00382 215.76516 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.325745 -0.345421 0.048833 0.328945 -0.373947 -0.206823 0.556569 -0.132007 -0.716498 -0.711816 -0.613306 -0.557991 -0.102677 -0.748625 -0.068151 -0.279345 0.409604 -0.794438 -0.324783 1.008120 0.193013 0.246633 0.169470 0.152800 0.163326 0.164263 0.163094 0.150534 0.151564 0.156201 0.158697 0.295151 0.215851 0.187893 0.172233 0.180885 0.189614 0.186789 -0.00000 2.1567 -0.8459 4.8124 5.3410 -140.9804 -139.5050 -121.7904 1.9180 9.9350 -5.8499 -6.8885 -5.4130 12.3016 1.9180 9.9350 -5.8499 100.8120 -44.7138 7.9989 -4.6224 1.2711 -0.0279 -21.3407 15.3783 -20.3669 -32.4588 -8387.7446 -1739.6842 -857.3998 17.5044 138.9461 -37.4248 -111.3748 0.0116 7.8023 -1620.4077 -1418.0975 -381.9470 -0.7563 -15.9529 43.9543 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 PAULAPLA 2021-09-01T00:00:00.000 0 Wavefunction triadimenol_RR CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5344499 RMSD=1.725e-09 Dipole=0.8523609,-0.1572735,1.9142393 Quadrupole=-5.0546609,-4.7582384,9.8128993,2.116239,7.234385,-3.0803842 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7175059925 0.0055649988 0.4668088453 0 2.558391078 -1.2329179903 -1.5806569933 0 0.0188296435 -1.0796632915 -0.4925667282 0 1.1330169358 0.9688214682 -0.1374870191 0 1.434365508 1.3873903848 -1.4018024628 0 1.1829449555 3.1555166066 -0.0179026093 0 3.6532137748 -0.8139440918 0.6130101823 0 2.3627337731 -1.2180920147 -0.1642690924 0 1.0808637106 -0.4485551105 0.208103799 0 4.2384713483 0.5345793418 0.1565554537 0 3.3673900623 -0.7697993106 2.1243949327 0 4.6939402344 -1.9168414293 0.3362849777 0 0.9924900213 2.0377615152 0.667359989 0 -1.2944053369 -0.7607906396 -0.1982363022 0 1.4534599768 2.7009019863 -1.2745059865 0 -2.2276693434 -1.1858753661 -1.146579285 0 -1.7149293259 -0.0958994815 0.9537416492 0 -3.5834175489 -0.9581382735 -0.9462839435 0 -3.0764595608 0.1375410734 1.1544108427 0 -3.9941903899 -0.2945727796 0.2070383249 0 2.1383041452 -2.251687504 0.1125037108 0 0.9276674489 -0.50139757 1.2845157152 0 4.4033982453 0.554949607 -0.9233116714 0 3.6056312951 1.3811394439 0.4269314133 0 5.2064782004 0.6866747334 0.6424945389 0 4.3081000442 -0.6754649261 2.6738187364 0 2.8710655243 -1.6851438966 2.462709841 0 2.7407022986 0.0836768455 2.3974051348 0 4.3356220728 -2.8915689624 0.6821408383 0 5.6264178315 -1.6923195757 0.861507291 0 4.9162581927 -1.9933631562 -0.7306466482 0 2.4486628635 -0.3261386813 -1.9113647782 0 0.7599836818 1.9529460637 1.7168917392 0 1.663458648 3.3501293234 -2.1099511568 0 -1.8811608432 -1.6963108752 -2.03682191 0 -1.0195293043 0.2431540682 1.7081230226 0 -4.3063670393 -1.2892672742 -1.680716071 0 -3.4072106601 0.6525680672 2.0472165766 Gaussian 16 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7175,.0056,.4668;2.5584,-1.2329,-1.5807;.0188,-1.0797,-.4926;1.133,.9688,-.1375;1.4344,1.3874,-1.4018;1.1829,3.1555,-.0179;3.6532,-.8139,.613;2.3627,-1.2181,-.1643;1.0809,-.4486,.2081;4.2385,.5346,.1566;3.3674,-.7698,2.1244;4.6939,-1.9168,.3363;.9925,2.0378,.6674;-1.2944,-.7608,-.1982;1.4535,2.7009,-1.2745;-2.2277,-1.1859,-1.1466;-1.7149,-.0959,.9537;-3.5834,-.9581,-.9463;-3.0765,.1375,1.1544;-3.9942,-.2946,.207;2.1383,-2.2517,.1125;.9277,-.5014,1.2845;4.4034,.555,-.9233;3.6056,1.3811,.4269;5.2065,.6867,.6425;4.3081,-.6755,2.6738;2.8711,-1.6851,2.4627;2.7407,.0837,2.3974;4.3356,-2.8916,.6821;5.6264,-1.6923,.8615;4.9163,-1.9934,-.7306;2.4487,-.3261,-1.9114;.76,1.9529,1.7169;1.6635,3.3501,-2.11;-1.8812,-1.6963,-2.0368;-1.0195,.2432,1.7081;-4.3064,-1.2893,-1.6807;-3.4072,.6526,2.0472; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF26/o #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 triadimenol_RR CONF26 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 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 576 A 556 A 556 881 576 78 78 1721.3711786997 38 38 38 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 -0.0456452600 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.614896 0.000000 5.916390 2.767092 0.000000 6.944257 2.993675 2.358768 0.000000 7.520001 2.856823 2.986102 1.365469 0.000000 7.600879 4.857202 4.417830 2.190532 2.259350 0.000000 9.407622 2.487238 3.808104 3.176931 3.718687 4.717722 0.000000 8.196699 1.429915 2.370829 2.509086 3.030164 4.532304 1.559756 0.000000 6.818430 2.449077 1.420265 1.459832 2.467277 3.612594 2.629533 1.540792 0.000000 9.974848 2.994098 4.564265 3.149424 3.319454 4.029391 1.539283 2.587117 3.307521 0.000000 9.267368 3.820519 4.261145 3.623718 4.563345 4.976881 1.538807 2.539347 3.000595 2.516462 0.000000 10.588243 2.950083 4.821257 4.607785 4.956180 6.179106 1.541451 2.484618 3.902130 2.499844 2.504551 0.000000 7.013850 4.266494 3.465802 1.345422 2.213520 1.324853 3.900594 3.629016 2.529920 3.613429 3.955439 5.426714 0.000000 4.537996 4.120441 1.383075 2.981212 3.675519 4.637591 5.013969 3.685776 2.429919 5.693556 5.208362 6.122291 3.716321 0.000000 7.856193 4.097504 4.118527 2.096568 1.319804 1.363417 4.555851 4.173478 3.500863 3.807516 5.221247 5.866764 2.103115 4.548894 0.000000 4.025110 4.805935 2.342172 4.117669 4.483005 5.635059 6.149738 4.694441 3.650370 6.816825 6.494388 7.116311 4.904247 1.396794 5.354822 0.000000 4.033363 5.096789 2.462828 3.230357 4.203189 4.462452 5.426661 4.374540 2.914927 6.039535 5.258758 6.691090 3.458995 1.394982 4.777643 2.421218 0.000000 2.734939 6.180594 3.632742 5.158690 5.557621 6.364139 7.404122 6.002986 4.831957 8.039055 7.601202 8.430821 5.702472 2.416216 6.234296 1.389257 2.800857 0.000000 2.732278 6.411731 3.711460 4.481040 5.333282 5.350236 6.818133 5.758601 4.303759 7.393346 6.579311 8.078919 4.517124 2.410886 5.743747 2.786832 1.395897 2.422899 0.000000 1.768440 6.856579 4.148511 5.291797 5.906487 6.225467 7.675764 6.434380 5.077390 8.274464 7.622005 8.839235 5.524370 2.769557 6.390989 2.397352 2.406672 1.392554 1.387972 0.000000 8.181349 2.020187 2.496382 3.383013 4.003941 5.492502 2.147688 1.093294 2.092512 3.489402 2.784664 2.587175 4.474386 3.755373 5.188540 4.667223 4.494720 5.960906 5.829901 6.437913 0.000000 6.714461 3.376921 2.078076 2.055676 3.322735 3.890306 2.824395 2.161491 1.088542 3.647871 2.594163 4.133695 2.613888 2.683924 4.132768 4.041644 2.693911 5.053214 4.056871 5.042660 2.429561 0.000000 10.230687 2.651910 4.699143 3.388835 3.120427 4.237220 2.190190 2.807870 3.650529 1.092579 3.480918 2.789399 4.045153 5.892527 3.664776 6.859401 6.432796 8.128911 7.774280 8.515801 3.752436 4.251009 0.000000 9.424154 3.458384 4.445916 2.569513 2.838785 3.035737 2.203470 2.941142 3.125719 1.090987 2.750396 3.474091 2.705081 5.384149 3.044422 6.564518 5.546849 7.683773 6.835649 7.785477 3.930566 3.383916 1.772619 0.000000 10.946607 3.954694 5.596428 4.157050 4.347296 4.766563 2.159944 3.516516 4.300946 1.093758 2.774814 2.671096 4.425353 6.712933 4.670883 7.872343 6.972459 9.082505 8.316890 9.263086 4.281186 4.486862 1.764664 1.758255 0.000000 10.288220 4.633875 5.346701 4.548436 5.396704 5.629243 2.166791 3.483337 4.067713 2.793863 1.093481 2.674687 4.730829 6.296352 5.927739 7.587637 6.290584 8.686835 7.582961 8.669378 3.708480 3.658932 3.802940 3.125954 2.605530 0.000000 8.978066 4.080575 4.151568 4.101874 5.141890 5.695189 2.189094 2.716166 3.133245 3.480707 1.094829 2.810381 4.540083 5.028540 5.934121 6.266844 5.082719 7.335539 6.356641 7.358905 2.526139 2.562458 4.339494 3.753142 3.793792 1.768922 0.000000 8.676093 4.194239 4.136894 3.129507 4.223762 4.206723 2.196011 2.898213 2.798459 2.732770 1.093478 3.473533 3.141297 4.871609 4.689327 6.233483 4.687117 7.229117 5.948723 7.092218 3.322286 2.206339 3.743503 2.512823 3.085996 1.763359 1.774820 0.000000 10.464470 3.321133 4.826763 5.082429 5.574011 6.855412 2.187918 2.721989 4.097131 3.467589 2.742166 1.094578 5.956093 6.083789 6.588707 7.023561 6.670735 8.312708 8.021066 8.738186 2.358419 4.205940 3.802705 4.342126 3.682905 2.979707 2.602079 3.786554 0.000000 11.477073 3.948165 5.801199 5.316983 5.672785 6.634706 2.174127 3.453801 4.757725 2.717063 2.747569 1.093519 5.951847 7.063186 6.424681 8.122535 7.513484 9.414255 8.897992 9.743620 3.611210 4.865746 3.119547 3.703861 2.425681 2.460981 3.186827 3.720282 1.771024 0.000000 10.886072 2.619224 4.987618 4.841414 4.899339 6.399734 2.189001 2.728061 4.240040 2.763515 3.470931 1.092531 5.796580 6.354135 5.858573 7.201440 7.100013 8.565202 8.483969 9.119278 2.914560 4.711231 2.606539 3.800658 3.025285 3.700959 3.804647 4.339568 1.771971 1.769155 0.000000 8.511877 0.971420 2.912881 2.560173 2.055392 4.160428 2.839254 1.963494 2.525472 2.867149 4.162722 3.552961 3.789233 4.139359 3.249460 4.815820 5.059382 6.141400 6.335689 6.782255 2.810712 3.543698 2.360838 3.117852 3.892754 4.960186 4.599766 4.338056 4.107106 4.433215 3.203554 0.000000 6.878435 4.925224 3.824622 2.132223 3.240509 2.152808 4.152712 4.020330 2.854227 4.067713 3.791829 5.688352 1.078318 3.905457 3.160508 5.194010 3.302327 5.867883 4.281399 5.471121 4.706673 2.497773 4.711639 3.176267 4.746481 4.518117 4.271839 2.807225 6.109437 6.140181 6.232048 4.605444 0.000000 8.503202 4.699508 4.994377 3.137293 2.099119 2.155327 5.358465 5.014311 4.488073 4.437912 6.148730 6.550486 3.144196 5.413250 1.078686 6.053454 5.716190 6.888033 6.591176 7.117674 6.045257 5.186333 4.090038 3.752963 5.217560 6.788519 6.908076 5.669782 7.341324 7.068303 6.405942 3.764429 4.172902 0.000000 4.886931 4.486919 2.524865 4.449233 4.572218 6.083174 6.199152 4.663238 3.920482 6.872967 6.761763 6.993727 5.432657 2.144732 5.571023 1.083118 3.395942 2.152173 3.869847 3.385952 4.591747 4.510944 6.767848 6.756158 7.943046 7.844693 6.544430 6.647732 6.889832 8.047612 6.928148 4.543180 5.863709 6.167352 0.000000 4.865007 5.079013 2.769670 2.926828 4.123410 4.038801 4.914393 4.132892 2.672110 5.489887 4.521550 6.260292 2.889987 2.172019 4.588276 3.413364 1.080569 3.881044 2.132771 3.375058 4.329220 2.127293 6.035711 4.932400 6.332096 5.491818 4.407319 3.826210 6.289418 6.973624 6.795821 5.045111 2.467819 5.606194 4.304480 0.000000 2.877458 6.865719 4.490318 6.088302 6.340213 7.256280 8.297110 6.839706 5.770329 8.928396 8.581099 9.244873 6.682849 3.398374 7.018694 2.148715 3.883303 1.082448 3.403880 2.156499 6.758378 6.066997 8.935033 8.612373 9.989789 9.672010 8.297002 8.256951 9.101343 10.260876 9.298129 6.827243 6.908227 7.572784 2.484778 4.963451 0.000000 2.872937 7.232215 4.603138 5.048427 5.989704 5.621299 7.352360 6.456183 4.973693 7.876863 6.922738 8.669360 4.814575 3.391694 6.233429 3.869305 2.149350 3.403890 1.082475 2.151250 6.552141 4.550222 8.356984 7.234369 8.727545 7.853809 6.712249 6.184101 8.624140 9.408020 9.165021 7.135789 4.377854 7.090174 4.952316 2.446145 4.298452 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8515,-.0486,.422;2.4381,-1.0312,-1.7072;-.1053,-.9991,-.6177;.9936,1.0138,-.0659;1.2953,1.5527,-1.2837;1.0279,3.1795,.2611;3.5243,-.8153,.5199;2.2387,-1.1524,-.2965;.9505,-.4303,.1432;4.1013,.5744,.1955;3.2343,-.9169,2.0277;4.5734,-1.8798,.1429;.8436,2.0004,.8364;-1.4215,-.7185,-.2986;1.3049,2.8482,-1.0321;-2.3493,-1.0578,-1.286;-1.8496,-.169,.91;-3.7071,-.8592,-1.0694;-3.2132,.0352,1.1276;-4.1255,-.3111,.1405;2.0208,-2.2091,-.1199;.7949,-.5863,1.2093;4.2688,.6985,-.877;3.4618,1.3872,.5431;5.0669,.6862,.6968;4.1729,-.8689,2.5866;2.7435,-1.8636,2.2759;2.601,-.0975,2.3785;4.2211,-2.8854,.3934;5.503,-1.7,.6901;4.799,-1.8531,-.9257;2.3229,-.0978,-1.9506;.6089,1.8146,1.8724;1.5124,3.5753,-1.8014;-1.9969,-1.4789,-2.2197;-1.1585,.1015,1.6954;-4.4258,-1.1239,-1.8343;-3.5499,.4607,2.0642; 0.6361648 0.1545698 0.1431530 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= 556 RedAO= T EigKep= 1.11D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 7.92D-07 NBFU= 555 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= 570 570 570 570 570 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53444986388 -1319.53444986379 0.000000000088 -1319.53444986 2 1.314778186691e+03 -6.536899616331e+03 2.181253711319e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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 4.8968 253.19 0.0284 0.000 77 81 0.24453 78 79 0.65026 -1319.35449558 2 Singlet-A 5.2179 237.61 0.0014 0.000 78 80 0.67855 78 81 0.18000 3 Singlet-A 5.5239 224.45 0.2534 0.000 77 79 -0.23396 78 80 -0.15572 78 81 0.63703 4 Singlet-A 5.6854 218.07 0.0009 0.000 78 82 0.52868 78 83 -0.41314 78 84 0.16530 5 Singlet-A 5.9247 209.27 0.0032 0.000 78 82 0.37509 78 83 0.55346 78 84 0.19734 6 Singlet-A 6.1824 200.55 0.0113 0.000 77 79 0.14056 77 80 0.66754 7 Singlet-A 6.2609 198.03 0.0206 0.000 73 80 -0.10194 74 80 -0.39473 74 81 -0.13166 76 79 0.29892 76 80 0.40397 76 81 0.10134 77 79 0.13938 77 80 -0.12983 8 Singlet-A 6.2775 197.51 0.1233 0.000 74 80 0.28673 75 79 -0.19238 76 79 0.46714 76 80 -0.13590 77 79 0.28801 78 84 0.13146 9 Singlet-A 6.2997 196.81 0.0042 0.000 76 79 -0.10176 78 82 -0.24276 78 84 0.59841 78 88 -0.19153 10 Singlet-A 6.3292 195.89 0.0011 0.000 73 80 0.13768 74 80 0.39124 74 81 0.12802 75 79 0.10596 75 80 0.15131 76 80 0.48868 76 81 0.11812 PT31315.400S Wed Sep 1 08:29:34 2021 -101.55821 -19.17238 -19.12801 -14.41377 -14.35679 -14.32291 -10.28839 -10.25255 -10.25061 -10.23888 -10.23429 -10.23399 -10.19269 -10.19215 -10.18885 -10.18595 -10.18575 -10.15269 -10.14981 -10.14912 -9.47276 -7.23720 -7.22767 -7.22739 -1.11005 -1.08035 -1.03097 -0.92010 -0.89738 -0.86385 -0.84343 -0.81930 -0.77302 -0.76615 -0.72253 -0.68447 -0.68191 -0.66814 -0.64899 -0.63875 -0.62230 -0.59702 -0.57208 -0.54898 -0.54228 -0.52641 -0.49602 -0.49049 -0.48296 -0.46954 -0.46498 -0.45544 -0.45159 -0.43947 -0.43690 -0.43010 -0.42106 -0.41372 -0.39899 -0.39132 -0.38651 -0.37861 -0.37547 -0.37266 -0.36125 -0.35871 -0.35213 -0.33669 -0.32644 -0.32486 -0.32243 -0.32110 -0.31002 -0.30405 -0.28928 -0.28320 -0.27328 -0.23943 -0.03065 -0.02290 -0.01918 0.00287 0.00725 0.01211 0.02004 0.02301 0.02360 0.03177 0.03678 0.03919 0.04426 0.04623 0.04734 0.05651 0.05798 0.06054 0.06903 0.07127 0.07329 0.07749 0.07968 0.08325 0.08725 0.08792 0.09465 0.09971 0.10491 0.10702 0.11217 0.11508 0.11885 0.12155 0.12503 0.12930 0.13216 0.13297 0.13656 0.13771 0.14302 0.14741 0.15122 0.15415 0.15663 0.15922 0.16224 0.16413 0.17084 0.17271 0.17796 0.17937 0.18368 0.19132 0.19263 0.19634 0.19766 0.19839 0.20325 0.20531 0.20784 0.21015 0.21336 0.21651 0.21822 0.22145 0.22242 0.22540 0.22771 0.23199 0.23411 0.23788 0.24060 0.24224 0.24550 0.25049 0.25379 0.25440 0.25667 0.25879 0.26092 0.26515 0.27004 0.27573 0.27744 0.28051 0.28604 0.29080 0.29265 0.29493 0.29864 0.30059 0.30825 0.30866 0.31168 0.31974 0.32558 0.32832 0.33469 0.33879 0.33992 0.34511 0.35130 0.35377 0.35978 0.36173 0.36691 0.37571 0.38378 0.38857 0.40119 0.40952 0.41517 0.42693 0.42887 0.43651 0.43865 0.44599 0.44799 0.45830 0.46094 0.46405 0.47359 0.48936 0.49152 0.49749 0.51010 0.51650 0.52538 0.53128 0.54489 0.54683 0.55933 0.56728 0.57028 0.57282 0.58215 0.58523 0.59130 0.59789 0.60068 0.60336 0.60734 0.61353 0.62628 0.63011 0.64154 0.64351 0.65465 0.65860 0.66044 0.66438 0.67463 0.67674 0.68636 0.69225 0.69385 0.69528 0.70517 0.71216 0.71684 0.72084 0.72674 0.72890 0.73830 0.74118 0.74508 0.74930 0.75618 0.76292 0.76888 0.78269 0.78871 0.79550 0.80160 0.80862 0.82054 0.82478 0.84182 0.84820 0.84988 0.85433 0.85641 0.86293 0.86966 0.87290 0.87892 0.88330 0.89309 0.90545 0.91366 0.92013 0.92642 0.92809 0.93687 0.95103 0.95515 0.98074 0.98756 0.99933 1.00277 1.00840 1.01788 1.03154 1.04062 1.04528 1.06291 1.07171 1.07747 1.08598 1.09521 1.09671 1.11458 1.11862 1.12800 1.14468 1.15407 1.16605 1.17446 1.17775 1.19955 1.20368 1.21933 1.22336 1.24267 1.25105 1.27010 1.27849 1.29110 1.29847 1.30689 1.32846 1.33121 1.34885 1.35613 1.37752 1.40484 1.41191 1.42209 1.42668 1.46240 1.47100 1.47886 1.48136 1.48773 1.49633 1.51043 1.51872 1.52181 1.53579 1.54196 1.55028 1.55657 1.56779 1.57596 1.58626 1.59993 1.60730 1.61505 1.62317 1.62716 1.63742 1.65249 1.65588 1.66593 1.67423 1.68012 1.68315 1.69725 1.69865 1.70277 1.72144 1.73047 1.74015 1.74604 1.75233 1.76771 1.77048 1.77776 1.78485 1.78901 1.79918 1.81014 1.82919 1.83763 1.85052 1.85358 1.86362 1.86869 1.87626 1.90315 1.90618 1.91290 1.92953 1.93158 1.94180 1.94906 1.96285 1.96653 1.97531 1.99498 2.01356 2.01786 2.02497 2.03766 2.05459 2.06691 2.08583 2.08642 2.09731 2.10668 2.11996 2.13016 2.14929 2.16661 2.18922 2.19668 2.20771 2.21355 2.25248 2.26033 2.27266 2.28719 2.28774 2.29647 2.31151 2.31883 2.32768 2.34551 2.35810 2.39124 2.40681 2.41863 2.42172 2.44564 2.45351 2.45623 2.46499 2.47893 2.49278 2.50674 2.53293 2.53941 2.54003 2.54681 2.55049 2.56153 2.57157 2.58141 2.60099 2.61233 2.61459 2.62996 2.63506 2.65666 2.65975 2.66206 2.66760 2.69550 2.70228 2.70509 2.71899 2.73035 2.74423 2.75718 2.76159 2.76573 2.78106 2.79455 2.79817 2.80538 2.81516 2.82830 2.83092 2.83927 2.85745 2.86648 2.87095 2.88909 2.91300 2.91583 2.93053 2.93876 2.94858 2.95595 2.97977 2.99994 3.03019 3.04845 3.05572 3.06182 3.08178 3.09191 3.12582 3.13623 3.15395 3.16710 3.18166 3.19122 3.20993 3.22941 3.25442 3.27709 3.28175 3.29320 3.31274 3.33156 3.37926 3.43070 3.45824 3.50595 3.55603 3.58608 3.61205 3.63938 3.65985 3.70591 3.72538 3.79036 3.80290 3.80771 3.80864 3.83384 3.83821 3.83965 3.86444 3.87835 3.93396 3.94188 3.98194 4.00010 4.03514 4.05653 4.14335 4.16025 4.18294 4.20401 4.25071 4.30051 4.30430 4.34896 4.48295 4.68035 4.80876 4.84289 5.06243 5.10895 5.17081 5.41610 5.43483 5.44599 5.68034 5.82416 9.77411 23.57896 23.78445 23.81663 23.82086 23.90708 23.94010 23.96449 23.96987 23.98983 23.99886 24.02091 24.03562 24.09476 24.17353 25.82819 26.12611 26.58965 35.50759 35.53167 35.69551 49.96222 50.00382 215.76516 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.325745 -0.345421 0.048833 0.328945 -0.373947 -0.206823 0.556569 -0.132007 -0.716498 -0.711816 -0.613306 -0.557991 -0.102677 -0.748625 -0.068151 -0.279345 0.409604 -0.794438 -0.324783 1.008120 0.193013 0.246633 0.169470 0.152800 0.163326 0.164263 0.163094 0.150534 0.151564 0.156201 0.158697 0.295151 0.215851 0.187893 0.172233 0.180885 0.189614 0.186789 -0.00000 2.1567 -0.8459 4.8124 5.3410 -140.9804 -139.5050 -121.7904 1.9180 9.9350 -5.8499 -6.8885 -5.4130 12.3016 1.9180 9.9350 -5.8499 100.8120 -44.7138 7.9989 -4.6224 1.2711 -0.0279 -21.3407 15.3783 -20.3669 -32.4588 -8387.7446 -1739.6842 -857.3998 17.5044 138.9461 -37.4248 -111.3748 0.0116 7.8023 -1620.4077 -1418.0975 -381.9470 -0.7563 -15.9529 43.9543 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 PAULAPLA 2021-09-01T00:00:00.000 0 Electronic spectrum triadimenol_RR CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5344499 RMSD=1.701e-09 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7175059925 0.0055649988 0.4668088453 0 2.558391078 -1.2329179903 -1.5806569933 0 0.0188296435 -1.0796632915 -0.4925667282 0 1.1330169358 0.9688214682 -0.1374870191 0 1.434365508 1.3873903848 -1.4018024628 0 1.1829449555 3.1555166066 -0.0179026093 0 3.6532137748 -0.8139440918 0.6130101823 0 2.3627337731 -1.2180920147 -0.1642690924 0 1.0808637106 -0.4485551105 0.208103799 0 4.2384713483 0.5345793418 0.1565554537 0 3.3673900623 -0.7697993106 2.1243949327 0 4.6939402344 -1.9168414293 0.3362849777 0 0.9924900213 2.0377615152 0.667359989 0 -1.2944053369 -0.7607906396 -0.1982363022 0 1.4534599768 2.7009019863 -1.2745059865 0 -2.2276693434 -1.1858753661 -1.146579285 0 -1.7149293259 -0.0958994815 0.9537416492 0 -3.5834175489 -0.9581382735 -0.9462839435 0 -3.0764595608 0.1375410734 1.1544108427 0 -3.9941903899 -0.2945727796 0.2070383249 0 2.1383041452 -2.251687504 0.1125037108 0 0.9276674489 -0.50139757 1.2845157152 0 4.4033982453 0.554949607 -0.9233116714 0 3.6056312951 1.3811394439 0.4269314133 0 5.2064782004 0.6866747334 0.6424945389 0 4.3081000442 -0.6754649261 2.6738187364 0 2.8710655243 -1.6851438966 2.462709841 0 2.7407022986 0.0836768455 2.3974051348 0 4.3356220728 -2.8915689624 0.6821408383 0 5.6264178315 -1.6923195757 0.861507291 0 4.9162581927 -1.9933631562 -0.7306466482 0 2.4486628635 -0.3261386813 -1.9113647782 0 0.7599836818 1.9529460637 1.7168917392 0 1.663458648 3.3501293234 -2.1099511568 0 -1.8811608432 -1.6963108752 -2.03682191 0 -1.0195293043 0.2431540682 1.7081230226 0 -4.3063670393 -1.2892672742 -1.680716071 0 -3.4072106601 0.6525680672 2.0472165766 Gaussian 16 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7175,.0056,.4668;2.5584,-1.2329,-1.5807;.0188,-1.0797,-.4926;1.133,.9688,-.1375;1.4344,1.3874,-1.4018;1.1829,3.1555,-.0179;3.6532,-.8139,.613;2.3627,-1.2181,-.1643;1.0809,-.4486,.2081;4.2385,.5346,.1566;3.3674,-.7698,2.1244;4.6939,-1.9168,.3363;.9925,2.0378,.6674;-1.2944,-.7608,-.1982;1.4535,2.7009,-1.2745;-2.2277,-1.1859,-1.1466;-1.7149,-.0959,.9537;-3.5834,-.9581,-.9463;-3.0765,.1375,1.1544;-3.9942,-.2946,.207;2.1383,-2.2517,.1125;.9277,-.5014,1.2845;4.4034,.555,-.9233;3.6056,1.3811,.4269;5.2065,.6867,.6425;4.3081,-.6755,2.6738;2.8711,-1.6851,2.4627;2.7407,.0837,2.3974;4.3356,-2.8916,.6821;5.6264,-1.6923,.8615;4.9163,-1.9934,-.7306;2.4487,-.3261,-1.9114;.76,1.9529,1.7169;1.6635,3.3501,-2.11;-1.8812,-1.6963,-2.0368;-1.0195,.2432,1.7081;-4.3064,-1.2893,-1.6807;-3.4072,.6526,2.0472; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF26/o #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 triadimenol_RR CONF26 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 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1070 A 950 A 950 1375 1070 78 78 1721.3711786997 38 38 38 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 -0.0456452600 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.614896 0.000000 5.916390 2.767092 0.000000 6.944257 2.993675 2.358768 0.000000 7.520001 2.856823 2.986102 1.365469 0.000000 7.600879 4.857202 4.417830 2.190532 2.259350 0.000000 9.407622 2.487238 3.808104 3.176931 3.718687 4.717722 0.000000 8.196699 1.429915 2.370829 2.509086 3.030164 4.532304 1.559756 0.000000 6.818430 2.449077 1.420265 1.459832 2.467277 3.612594 2.629533 1.540792 0.000000 9.974848 2.994098 4.564265 3.149424 3.319454 4.029391 1.539283 2.587117 3.307521 0.000000 9.267368 3.820519 4.261145 3.623718 4.563345 4.976881 1.538807 2.539347 3.000595 2.516462 0.000000 10.588243 2.950083 4.821257 4.607785 4.956180 6.179106 1.541451 2.484618 3.902130 2.499844 2.504551 0.000000 7.013850 4.266494 3.465802 1.345422 2.213520 1.324853 3.900594 3.629016 2.529920 3.613429 3.955439 5.426714 0.000000 4.537996 4.120441 1.383075 2.981212 3.675519 4.637591 5.013969 3.685776 2.429919 5.693556 5.208362 6.122291 3.716321 0.000000 7.856193 4.097504 4.118527 2.096568 1.319804 1.363417 4.555851 4.173478 3.500863 3.807516 5.221247 5.866764 2.103115 4.548894 0.000000 4.025110 4.805935 2.342172 4.117669 4.483005 5.635059 6.149738 4.694441 3.650370 6.816825 6.494388 7.116311 4.904247 1.396794 5.354822 0.000000 4.033363 5.096789 2.462828 3.230357 4.203189 4.462452 5.426661 4.374540 2.914927 6.039535 5.258758 6.691090 3.458995 1.394982 4.777643 2.421218 0.000000 2.734939 6.180594 3.632742 5.158690 5.557621 6.364139 7.404122 6.002986 4.831957 8.039055 7.601202 8.430821 5.702472 2.416216 6.234296 1.389257 2.800857 0.000000 2.732278 6.411731 3.711460 4.481040 5.333282 5.350236 6.818133 5.758601 4.303759 7.393346 6.579311 8.078919 4.517124 2.410886 5.743747 2.786832 1.395897 2.422899 0.000000 1.768440 6.856579 4.148511 5.291797 5.906487 6.225467 7.675764 6.434380 5.077390 8.274464 7.622005 8.839235 5.524370 2.769557 6.390989 2.397352 2.406672 1.392554 1.387972 0.000000 8.181349 2.020187 2.496382 3.383013 4.003941 5.492502 2.147688 1.093294 2.092512 3.489402 2.784664 2.587175 4.474386 3.755373 5.188540 4.667223 4.494720 5.960906 5.829901 6.437913 0.000000 6.714461 3.376921 2.078076 2.055676 3.322735 3.890306 2.824395 2.161491 1.088542 3.647871 2.594163 4.133695 2.613888 2.683924 4.132768 4.041644 2.693911 5.053214 4.056871 5.042660 2.429561 0.000000 10.230687 2.651910 4.699143 3.388835 3.120427 4.237220 2.190190 2.807870 3.650529 1.092579 3.480918 2.789399 4.045153 5.892527 3.664776 6.859401 6.432796 8.128911 7.774280 8.515801 3.752436 4.251009 0.000000 9.424154 3.458384 4.445916 2.569513 2.838785 3.035737 2.203470 2.941142 3.125719 1.090987 2.750396 3.474091 2.705081 5.384149 3.044422 6.564518 5.546849 7.683773 6.835649 7.785477 3.930566 3.383916 1.772619 0.000000 10.946607 3.954694 5.596428 4.157050 4.347296 4.766563 2.159944 3.516516 4.300946 1.093758 2.774814 2.671096 4.425353 6.712933 4.670883 7.872343 6.972459 9.082505 8.316890 9.263086 4.281186 4.486862 1.764664 1.758255 0.000000 10.288220 4.633875 5.346701 4.548436 5.396704 5.629243 2.166791 3.483337 4.067713 2.793863 1.093481 2.674687 4.730829 6.296352 5.927739 7.587637 6.290584 8.686835 7.582961 8.669378 3.708480 3.658932 3.802940 3.125954 2.605530 0.000000 8.978066 4.080575 4.151568 4.101874 5.141890 5.695189 2.189094 2.716166 3.133245 3.480707 1.094829 2.810381 4.540083 5.028540 5.934121 6.266844 5.082719 7.335539 6.356641 7.358905 2.526139 2.562458 4.339494 3.753142 3.793792 1.768922 0.000000 8.676093 4.194239 4.136894 3.129507 4.223762 4.206723 2.196011 2.898213 2.798459 2.732770 1.093478 3.473533 3.141297 4.871609 4.689327 6.233483 4.687117 7.229117 5.948723 7.092218 3.322286 2.206339 3.743503 2.512823 3.085996 1.763359 1.774820 0.000000 10.464470 3.321133 4.826763 5.082429 5.574011 6.855412 2.187918 2.721989 4.097131 3.467589 2.742166 1.094578 5.956093 6.083789 6.588707 7.023561 6.670735 8.312708 8.021066 8.738186 2.358419 4.205940 3.802705 4.342126 3.682905 2.979707 2.602079 3.786554 0.000000 11.477073 3.948165 5.801199 5.316983 5.672785 6.634706 2.174127 3.453801 4.757725 2.717063 2.747569 1.093519 5.951847 7.063186 6.424681 8.122535 7.513484 9.414255 8.897992 9.743620 3.611210 4.865746 3.119547 3.703861 2.425681 2.460981 3.186827 3.720282 1.771024 0.000000 10.886072 2.619224 4.987618 4.841414 4.899339 6.399734 2.189001 2.728061 4.240040 2.763515 3.470931 1.092531 5.796580 6.354135 5.858573 7.201440 7.100013 8.565202 8.483969 9.119278 2.914560 4.711231 2.606539 3.800658 3.025285 3.700959 3.804647 4.339568 1.771971 1.769155 0.000000 8.511877 0.971420 2.912881 2.560173 2.055392 4.160428 2.839254 1.963494 2.525472 2.867149 4.162722 3.552961 3.789233 4.139359 3.249460 4.815820 5.059382 6.141400 6.335689 6.782255 2.810712 3.543698 2.360838 3.117852 3.892754 4.960186 4.599766 4.338056 4.107106 4.433215 3.203554 0.000000 6.878435 4.925224 3.824622 2.132223 3.240509 2.152808 4.152712 4.020330 2.854227 4.067713 3.791829 5.688352 1.078318 3.905457 3.160508 5.194010 3.302327 5.867883 4.281399 5.471121 4.706673 2.497773 4.711639 3.176267 4.746481 4.518117 4.271839 2.807225 6.109437 6.140181 6.232048 4.605444 0.000000 8.503202 4.699508 4.994377 3.137293 2.099119 2.155327 5.358465 5.014311 4.488073 4.437912 6.148730 6.550486 3.144196 5.413250 1.078686 6.053454 5.716190 6.888033 6.591176 7.117674 6.045257 5.186333 4.090038 3.752963 5.217560 6.788519 6.908076 5.669782 7.341324 7.068303 6.405942 3.764429 4.172902 0.000000 4.886931 4.486919 2.524865 4.449233 4.572218 6.083174 6.199152 4.663238 3.920482 6.872967 6.761763 6.993727 5.432657 2.144732 5.571023 1.083118 3.395942 2.152173 3.869847 3.385952 4.591747 4.510944 6.767848 6.756158 7.943046 7.844693 6.544430 6.647732 6.889832 8.047612 6.928148 4.543180 5.863709 6.167352 0.000000 4.865007 5.079013 2.769670 2.926828 4.123410 4.038801 4.914393 4.132892 2.672110 5.489887 4.521550 6.260292 2.889987 2.172019 4.588276 3.413364 1.080569 3.881044 2.132771 3.375058 4.329220 2.127293 6.035711 4.932400 6.332096 5.491818 4.407319 3.826210 6.289418 6.973624 6.795821 5.045111 2.467819 5.606194 4.304480 0.000000 2.877458 6.865719 4.490318 6.088302 6.340213 7.256280 8.297110 6.839706 5.770329 8.928396 8.581099 9.244873 6.682849 3.398374 7.018694 2.148715 3.883303 1.082448 3.403880 2.156499 6.758378 6.066997 8.935033 8.612373 9.989789 9.672010 8.297002 8.256951 9.101343 10.260876 9.298129 6.827243 6.908227 7.572784 2.484778 4.963451 0.000000 2.872937 7.232215 4.603138 5.048427 5.989704 5.621299 7.352360 6.456183 4.973693 7.876863 6.922738 8.669360 4.814575 3.391694 6.233429 3.869305 2.149350 3.403890 1.082475 2.151250 6.552141 4.550222 8.356984 7.234369 8.727545 7.853809 6.712249 6.184101 8.624140 9.408020 9.165021 7.135789 4.377854 7.090174 4.952316 2.446145 4.298452 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8515,-.0486,.422;2.4381,-1.0312,-1.7072;-.1053,-.9991,-.6177;.9936,1.0138,-.0659;1.2953,1.5527,-1.2837;1.0279,3.1795,.2611;3.5243,-.8153,.5199;2.2387,-1.1524,-.2965;.9505,-.4303,.1432;4.1013,.5744,.1955;3.2343,-.9169,2.0277;4.5734,-1.8798,.1429;.8436,2.0004,.8364;-1.4215,-.7185,-.2986;1.3049,2.8482,-1.0321;-2.3493,-1.0578,-1.286;-1.8496,-.169,.91;-3.7071,-.8592,-1.0694;-3.2132,.0352,1.1276;-4.1255,-.3111,.1405;2.0208,-2.2091,-.1199;.7949,-.5863,1.2093;4.2688,.6985,-.877;3.4618,1.3872,.5431;5.0669,.6862,.6968;4.1729,-.8689,2.5866;2.7435,-1.8636,2.2759;2.601,-.0975,2.3785;4.2211,-2.8854,.3934;5.503,-1.7,.6901;4.799,-1.8531,-.9257;2.3229,-.0978,-1.9506;.6089,1.8146,1.8724;1.5124,3.5753,-1.8014;-1.9969,-1.4789,-2.2197;-1.1585,.1015,1.6954;-4.4258,-1.1239,-1.8343;-3.5499,.4607,2.0642; 0.6361648 0.1545698 0.1431530 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= 950 RedAO= T EigKep= 1.12D-06 NBF= 950 NBsUse= 947 1.00D-06 EigRej= 9.61D-07 NBFU= 947 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= 1048 1048 1048 1048 1048 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53955797459 -1319.59622006669 -0.056662092099 -1319.59619978955 0.000020277140 -1319.59652630004 -0.000326510489 -1319.59656347680 -0.000037176763 -1319.59656709550 -0.000003618703 -1319.59656752906 -0.000000433557 -1319.59656756176 -0.000000032703 -1319.59656756645 -0.000000004690 -1319.59656756667 -0.000000000214 -1319.59656756670 -0.000000000036 -1319.59656756677 -0.000000000066 -1319.59656757 12 1.314506811155e+03 -6.537018464455e+03 2.181581817276e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772556815 LenY= 3771410845 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. PT30050S Wed Sep 1 10:27:34 2021 -101.55608 -19.17126 -19.12740 -14.41157 -14.35479 -14.32124 -10.28511 -10.24968 -10.24831 -10.23661 -10.23185 -10.23169 -10.19076 -10.19028 -10.18688 -10.18443 -10.18401 -10.15136 -10.14843 -10.14791 -9.47076 -7.23448 -7.22605 -7.22577 -1.10571 -1.07619 -1.02813 -0.91644 -0.89430 -0.86042 -0.84068 -0.81792 -0.77055 -0.76375 -0.72028 -0.68344 -0.68119 -0.66602 -0.64612 -0.63631 -0.62002 -0.59482 -0.56992 -0.54676 -0.54075 -0.52434 -0.49390 -0.48828 -0.48101 -0.46789 -0.46392 -0.45404 -0.44988 -0.43782 -0.43505 -0.42929 -0.41998 -0.41285 -0.39779 -0.38948 -0.38577 -0.37744 -0.37483 -0.37185 -0.36081 -0.35772 -0.35120 -0.33575 -0.32586 -0.32418 -0.32147 -0.32011 -0.30890 -0.30285 -0.28815 -0.28229 -0.27264 -0.23854 -0.03097 -0.02208 -0.01928 0.00109 0.00610 0.01103 0.01920 0.02239 0.02276 0.03076 0.03562 0.03764 0.04371 0.04530 0.04585 0.05507 0.05587 0.05909 0.06773 0.07009 0.07179 0.07621 0.07808 0.08190 0.08597 0.08687 0.09302 0.09849 0.10382 0.10535 0.11052 0.11304 0.11661 0.12016 0.12343 0.12716 0.12994 0.13137 0.13382 0.13555 0.14067 0.14580 0.14910 0.15053 0.15472 0.15776 0.15875 0.16128 0.16620 0.16787 0.17393 0.17870 0.18035 0.18681 0.19029 0.19115 0.19139 0.19521 0.19732 0.19977 0.20247 0.20291 0.20870 0.21138 0.21292 0.21492 0.21838 0.22049 0.22286 0.22501 0.22786 0.23133 0.23548 0.23670 0.24148 0.24200 0.24389 0.24723 0.24856 0.25157 0.25343 0.25577 0.26286 0.26463 0.27014 0.27209 0.27474 0.27759 0.28187 0.28553 0.28612 0.29176 0.29460 0.29806 0.30431 0.30683 0.31100 0.31188 0.31771 0.31896 0.32034 0.32745 0.33165 0.33559 0.33939 0.34187 0.34698 0.35110 0.35877 0.36223 0.36693 0.37107 0.37218 0.37926 0.38298 0.38393 0.39165 0.39517 0.40215 0.40792 0.41385 0.41866 0.42005 0.42493 0.42905 0.43114 0.43487 0.43866 0.44038 0.44385 0.44563 0.45254 0.45406 0.46282 0.46766 0.47531 0.47657 0.47921 0.48415 0.48754 0.49236 0.50121 0.50839 0.50855 0.51147 0.51987 0.52178 0.52371 0.52890 0.54184 0.54479 0.54624 0.55219 0.55795 0.56059 0.56202 0.56571 0.56727 0.56895 0.57395 0.57798 0.58004 0.58463 0.58540 0.58753 0.59188 0.60044 0.60079 0.60358 0.60481 0.60965 0.61405 0.61500 0.61740 0.62355 0.62780 0.63577 0.63867 0.64537 0.64763 0.65392 0.65977 0.66495 0.67171 0.67998 0.68507 0.69349 0.69454 0.69967 0.70316 0.70735 0.71786 0.72108 0.72324 0.72572 0.72916 0.73519 0.74068 0.74829 0.75237 0.75818 0.76096 0.76537 0.77007 0.77544 0.77927 0.78168 0.78829 0.78920 0.79681 0.79778 0.81004 0.81629 0.82306 0.82513 0.83298 0.83412 0.83751 0.84753 0.85544 0.85741 0.86337 0.86700 0.87519 0.88061 0.88576 0.88968 0.89197 0.89980 0.90880 0.91852 0.92413 0.92768 0.93833 0.94197 0.95122 0.96039 0.96810 0.97301 0.98143 0.99033 1.00123 1.00980 1.01697 1.01877 1.02427 1.03071 1.03379 1.04567 1.05127 1.05327 1.06170 1.06262 1.07223 1.07498 1.07717 1.08643 1.08928 1.09127 1.10436 1.10618 1.11454 1.11715 1.11950 1.12535 1.12899 1.13728 1.13867 1.14275 1.15057 1.15274 1.15946 1.16166 1.16856 1.17198 1.17457 1.17943 1.18437 1.18903 1.19024 1.19152 1.20092 1.20834 1.21260 1.21845 1.22440 1.22770 1.23707 1.24261 1.24624 1.24809 1.25330 1.25752 1.26937 1.27058 1.27589 1.28089 1.28680 1.29431 1.29706 1.30263 1.30760 1.31314 1.31538 1.32234 1.32691 1.33121 1.33663 1.34330 1.34712 1.35356 1.35497 1.36070 1.36246 1.37327 1.37582 1.38226 1.39275 1.39848 1.40315 1.40542 1.41703 1.42130 1.42600 1.42845 1.44011 1.44762 1.44800 1.45366 1.45822 1.46643 1.47131 1.47637 1.48028 1.48653 1.50242 1.50879 1.51416 1.51850 1.52281 1.52348 1.53321 1.53671 1.55022 1.55586 1.56412 1.57783 1.57909 1.58077 1.59452 1.60258 1.61024 1.61939 1.62044 1.62400 1.63194 1.63784 1.64382 1.65155 1.66202 1.67065 1.67993 1.68322 1.69281 1.70015 1.70411 1.71221 1.73805 1.74043 1.74908 1.75140 1.76185 1.76698 1.78266 1.78952 1.80996 1.81351 1.81758 1.82896 1.83712 1.85060 1.86138 1.87188 1.87803 1.88459 1.89657 1.90283 1.91667 1.92175 1.93267 1.94059 1.94420 1.95447 1.95823 1.97297 1.98049 1.99248 2.00385 2.01760 2.02031 2.02918 2.03486 2.04153 2.05837 2.08034 2.08358 2.09051 2.09510 2.10277 2.11597 2.12162 2.12731 2.13687 2.14690 2.15783 2.16138 2.16782 2.17836 2.18119 2.18438 2.19737 2.20015 2.20782 2.21628 2.23309 2.24296 2.24536 2.26127 2.26933 2.27755 2.28027 2.29387 2.32750 2.33976 2.34915 2.35586 2.37553 2.37625 2.39841 2.39932 2.40739 2.41325 2.42315 2.43954 2.45495 2.47010 2.48322 2.49877 2.51042 2.51950 2.52741 2.54103 2.54710 2.55929 2.57182 2.58654 2.60893 2.62516 2.62805 2.64465 2.65895 2.67349 2.68185 2.70443 2.72434 2.75486 2.76799 2.77952 2.78692 2.80189 2.80421 2.81487 2.81914 2.82624 2.82750 2.84958 2.85576 2.85892 2.86625 2.87586 2.88760 2.88859 2.89573 2.89946 2.91158 2.91674 2.92719 2.92991 2.94632 2.95103 2.95815 2.96732 2.97590 2.98030 2.98256 2.99871 3.00484 3.00805 3.01353 3.02958 3.04395 3.04683 3.05885 3.06699 3.07840 3.08816 3.09779 3.10535 3.11531 3.12093 3.13308 3.13487 3.14999 3.16494 3.17017 3.17233 3.18491 3.18885 3.19336 3.20161 3.20879 3.22349 3.23192 3.24287 3.24535 3.24742 3.26050 3.27003 3.27389 3.28213 3.28486 3.29865 3.30254 3.31422 3.32304 3.32739 3.33768 3.34078 3.34567 3.35896 3.37315 3.37947 3.38301 3.39877 3.41158 3.41495 3.42226 3.42704 3.43641 3.44583 3.45635 3.46325 3.47211 3.47640 3.48053 3.49469 3.49709 3.50919 3.52429 3.54387 3.55140 3.55684 3.56297 3.56871 3.57956 3.60557 3.60954 3.61789 3.62908 3.64496 3.65338 3.65840 3.65872 3.68374 3.69091 3.70501 3.72183 3.74174 3.75439 3.76652 3.77438 3.78789 3.79291 3.80458 3.80865 3.82210 3.84236 3.84515 3.87353 3.87932 3.88525 3.89011 3.89795 3.90840 3.91944 3.93962 3.94457 3.95484 3.96801 3.97543 3.98576 3.99363 3.99878 4.01533 4.02972 4.04353 4.05484 4.06633 4.07537 4.08149 4.10166 4.10724 4.14502 4.15843 4.16541 4.17236 4.18635 4.19027 4.20750 4.21949 4.23627 4.25289 4.26412 4.27300 4.28728 4.29618 4.30477 4.32507 4.33275 4.34190 4.34593 4.35392 4.36324 4.36686 4.37418 4.38308 4.39941 4.40161 4.40464 4.41367 4.42102 4.42803 4.43579 4.44097 4.47115 4.47476 4.47997 4.49066 4.50117 4.50662 4.51836 4.53352 4.54835 4.55019 4.55638 4.56434 4.56854 4.57715 4.58978 4.59730 4.61226 4.62705 4.63183 4.65628 4.65940 4.67507 4.68239 4.69967 4.70386 4.71620 4.73377 4.75439 4.77612 4.78670 4.80358 4.82353 4.83171 4.85094 4.86091 4.86912 4.87355 4.89867 4.91017 4.94083 4.96170 4.96945 4.97836 4.99776 5.00832 5.01350 5.04918 5.08585 5.12962 5.13893 5.15461 5.16504 5.20775 5.23905 5.24514 5.26493 5.27128 5.30323 5.32013 5.35796 5.37957 5.38801 5.41587 5.43759 5.46909 5.47379 5.49528 5.50855 5.51898 5.53850 5.56948 5.59257 5.63174 5.63430 5.68301 5.70675 5.74183 5.77889 5.81512 5.84150 5.84532 5.85897 5.86479 5.87901 5.88226 5.89943 5.91623 5.93347 5.94827 5.96012 5.97435 5.99380 6.02090 6.06206 6.11507 6.17389 6.20414 6.24550 6.39012 6.43654 6.51022 6.61525 6.66993 6.71262 6.84165 7.08807 7.11664 7.14518 7.16154 7.17375 7.18895 7.21440 7.24709 7.26108 7.27328 7.28036 7.28587 7.30000 7.30377 7.33840 7.34974 7.35481 7.36409 7.38196 7.38621 7.40985 7.41496 7.42701 7.43785 7.45453 7.47328 7.49322 7.54811 7.55960 7.58406 7.60911 7.61370 7.63654 7.64967 7.66759 7.67334 7.71401 7.78027 7.81278 7.84742 7.85352 7.87482 7.89142 7.90999 7.93600 7.94626 7.96395 7.98049 8.00562 8.01650 8.03121 8.03503 8.03820 8.12381 8.16818 8.19516 8.21434 8.27006 8.28133 8.32656 8.34755 8.41140 8.41999 8.46855 8.51199 8.61789 8.68260 8.74206 8.79722 8.90076 9.37927 10.02175 10.19981 10.44342 10.51734 10.55624 10.57718 10.58112 10.67437 10.71760 10.78401 10.92052 11.00187 11.09734 11.31321 11.48628 12.29571 14.46406 14.47652 14.51520 14.52919 14.58359 14.61824 14.88589 15.06436 15.10517 15.14391 23.97669 24.32163 24.41732 24.42661 24.43370 24.49484 24.54588 24.95232 24.96475 25.00127 25.15193 25.36581 25.40360 25.79505 26.03417 27.06663 28.09143 36.19661 36.22997 36.32662 50.26642 50.33490 216.03204 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.285796 -0.839616 -0.656949 0.148070 -0.882963 -0.952962 -0.650261 0.756685 0.558892 -0.561084 -0.414584 -0.293299 0.305188 0.415016 0.480863 -0.132492 -0.255458 -0.713704 -0.227387 0.965720 0.142141 0.241442 0.160134 0.150129 0.155060 0.152261 0.152110 0.174287 0.153841 0.158245 0.155581 0.317074 0.248267 0.206856 0.159586 0.178757 0.166575 0.163775 -0.00000 2.2099 -0.9322 4.6390 5.2223 -141.3284 -138.8144 -121.4702 1.7843 9.6495 -5.6485 -7.4574 -4.9434 12.4008 1.7843 9.6495 -5.6485 102.2323 -44.2778 7.2331 -4.8099 0.9972 -0.7931 -20.8264 14.9965 -20.4213 -31.5362 -8403.3241 -1733.0370 -857.1910 18.0323 136.2561 -36.4188 -109.1136 -2.1674 8.2026 -1616.6988 -1416.3680 -380.9784 -0.6530 -16.9445 42.5951 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 PAULAPLA 2021-09-01T00:00:00.000 0 Single Point triadimenol_RR CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5965676 RMSD=4.051e-09 Dipole=0.8728303,-0.1977033,1.8494808 Quadrupole=-5.4802732,-4.3815915,9.8618647,2.0030026,7.0345843,-2.9577259 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7175059925 0.0055649988 0.4668088453 0 2.558391078 -1.2329179903 -1.5806569933 0 0.0188296435 -1.0796632915 -0.4925667282 0 1.1330169358 0.9688214682 -0.1374870191 0 1.434365508 1.3873903848 -1.4018024628 0 1.1829449555 3.1555166066 -0.0179026093 0 3.6532137748 -0.8139440918 0.6130101823 0 2.3627337731 -1.2180920147 -0.1642690924 0 1.0808637106 -0.4485551105 0.208103799 0 4.2384713483 0.5345793418 0.1565554537 0 3.3673900623 -0.7697993106 2.1243949327 0 4.6939402344 -1.9168414293 0.3362849777 0 0.9924900213 2.0377615152 0.667359989 0 -1.2944053369 -0.7607906396 -0.1982363022 0 1.4534599768 2.7009019863 -1.2745059865 0 -2.2276693434 -1.1858753661 -1.146579285 0 -1.7149293259 -0.0958994815 0.9537416492 0 -3.5834175489 -0.9581382735 -0.9462839435 0 -3.0764595608 0.1375410734 1.1544108427 0 -3.9941903899 -0.2945727796 0.2070383249 0 2.1383041452 -2.251687504 0.1125037108 0 0.9276674489 -0.50139757 1.2845157152 0 4.4033982453 0.554949607 -0.9233116714 0 3.6056312951 1.3811394439 0.4269314133 0 5.2064782004 0.6866747334 0.6424945389 0 4.3081000442 -0.6754649261 2.6738187364 0 2.8710655243 -1.6851438966 2.462709841 0 2.7407022986 0.0836768455 2.3974051348 0 4.3356220728 -2.8915689624 0.6821408383 0 5.6264178315 -1.6923195757 0.861507291 0 4.9162581927 -1.9933631562 -0.7306466482 0 2.4486628635 -0.3261386813 -1.9113647782 0 0.7599836818 1.9529460637 1.7168917392 0 1.663458648 3.3501293234 -2.1099511568 0 -1.8811608432 -1.6963108752 -2.03682191 0 -1.0195293043 0.2431540682 1.7081230226 0 -4.3063670393 -1.2892672742 -1.680716071 0 -3.4072106601 0.6525680672 2.0472165766