Gaussian 16 GINC-BELVIS24 APULGAR Optimization pyraclostrobin CONF86 gas EM64L-G16RevC.01 11-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 101 101 710 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C19H18ClN3O4)] C1[X(C19H18ClN3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 369.67399999999975 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5122,-1.2956,-2.8788;1.4864,-.7538,2.7531;1.6543,1.1634,-2.0842;3.6423,-.3502,-2.4333;4.4745,.0886,-.3891;-1.7007,-1.0206,1.6135;2.4371,.8643,-1.0002;-.3896,-.8488,1.3728;2.1418,1.1484,1.4053;2.2434,1.697,.1288;2.2727,-.3317,1.6492;1.9356,2.0115,2.4786;2.1029,3.0674,-.0693;.1763,-.8791,2.5534;-2.6084,-1.0786,.5501;1.7961,3.3739,2.2861;1.8741,3.9039,1.0063;-1.9557,-1.1662,2.934;-.7618,-1.0758,3.5907;-2.1881,-1.5367,-.6937;-3.9295,-.6852,.7268;3.6103,.1938,-1.2221;-3.08,-1.5982,-1.749;-4.8275,-.7648,-.3239;-4.3992,-1.2158,-1.5613;.4558,.4072,-2.0444;4.8058,-1.1041,-2.7379;2.0109,-.9003,.7546;3.3007,-.5796,1.9124;1.864,1.6063,3.4791;2.1695,3.472,-1.0698;1.6254,4.0228,3.1347;1.7658,4.9683,.8464;-2.9495,-1.3487,3.307;-.5744,-1.1502,4.6475;-1.1631,-1.8508,-.8272;-4.2645,-.2893,1.6763;-2.7508,-1.9571,-2.7142;-5.8537,-.4561,-.1823;.6514,-.6566,-2.2043;-.0732,.5354,-1.0976;-.1633,.7833,-2.857;5.7072,-.4929,-2.6932;4.6652,-1.4659,-3.7529;4.9273,-1.9528,-2.0642; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3630145/Gau-21276.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3630145/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraclostrobin/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyraclostrobin CONF86 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 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 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 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 0 0 2 2 2 0 0 0 0 0 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 -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 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 11 14 7 26 22 27 22 8 15 18 10 22 14 10 11 12 13 28 29 16 30 17 31 19 20 21 17 32 33 19 34 35 23 36 24 37 25 38 25 39 40 41 42 43 44 45 1.7265 1.4195 1.3311 1.3702 1.4177 1.3282 1.4195 1.205 1.344 1.3994 1.3527 1.4162 1.3693 1.3095 1.3932 1.5057 1.3926 1.3917 1.0919 1.0897 1.3829 1.0818 1.3816 1.0813 1.4123 1.3905 1.3897 1.3875 1.0818 1.0818 1.3656 1.077 1.0759 1.383 1.0803 1.3845 1.0818 1.3863 1.0811 1.385 1.0809 1.0934 1.0922 1.0886 1.09 1.0867 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 11 7 22 8 8 15 3 3 10 6 10 10 11 7 7 9 2 2 2 9 9 28 9 9 16 10 10 17 2 2 8 6 6 20 12 12 17 13 13 16 6 6 19 14 14 18 15 15 23 15 15 24 4 4 5 20 20 25 21 21 25 1 1 23 3 3 3 40 40 41 4 4 4 43 43 44 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 14 26 27 15 18 18 10 22 22 14 11 12 12 9 13 13 9 28 29 28 29 29 16 30 30 17 31 31 8 19 19 20 21 21 17 32 32 16 33 33 19 34 34 18 35 35 23 36 36 24 37 37 5 7 7 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 117.1646 110.1419 115.6538 120.131 111.8689 127.9561 115.1021 117.9126 122.2937 104.9004 121.951 118.2204 119.8195 120.5872 118.6449 120.7178 111.7231 110.4532 105.4919 110.9972 110.1663 107.7955 121.2153 119.3654 119.4084 120.1396 119.5978 120.262 123.9428 123.8235 112.2299 119.8253 120.5468 119.6277 119.9354 119.8455 120.2191 119.7432 119.8209 120.4336 107.3034 122.0235 130.6457 103.6953 127.9776 128.3219 120.1496 119.5436 120.3052 120.2506 120.6372 119.0928 125.2663 111.6525 123.0416 119.8735 119.9763 120.1446 119.7506 119.9957 120.2416 119.8285 119.8339 120.337 111.318 111.7883 105.9988 109.1268 109.1889 109.3409 111.7949 105.7297 111.8518 109.3887 108.6033 109.4101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 D97 14 14 14 11 11 26 26 7 7 7 27 27 22 22 22 15 18 8 8 18 18 8 8 15 15 3 3 22 22 3 3 10 10 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 7 7 9 9 9 9 30 30 10 10 31 31 2 2 8 8 6 6 21 21 6 6 20 20 12 12 32 32 6 6 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 11 11 11 14 14 7 7 26 26 26 22 22 27 27 27 8 8 15 15 15 15 18 18 18 18 10 10 10 10 22 22 22 22 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 28 29 8 19 10 22 40 41 42 5 7 43 44 45 14 14 20 21 20 21 19 34 19 34 9 13 9 13 4 5 4 5 2 19 7 13 7 13 2 28 29 2 28 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 18 35 18 35 23 36 23 36 24 37 24 37 13 33 13 33 14 35 14 35 25 38 25 38 25 39 25 39 1 24 1 24 1 23 1 23 76.9758 -47.0978 -163.32 11.4285 -169.3334 -91.9932 111.6824 -68.2489 54.0801 173.1353 -0.2903 -178.0486 -60.8371 -179.7882 61.2039 -178.1663 -0.3907 27.9884 -152.1914 -149.3931 30.427 0.489 -177.7965 178.0489 -0.2366 135.2253 -42.2175 -69.5949 112.9623 -15.5989 166.5845 -170.1205 12.0628 179.4615 0.1453 1.8646 179.2541 -179.2356 -1.8461 -148.79 -25.0224 94.2981 32.3275 156.095 -84.5845 1.8228 -179.3787 -179.2532 -0.4547 178.1298 -1.5891 0.6905 -179.0284 -0.6317 179.3079 -179.4297 0.5099 0.5433 179.9905 -179.7397 -0.2925 -179.1784 0.0459 0.1387 179.3631 179.9281 0.3847 0.1062 -179.4371 -178.9908 2.6243 0.8297 -177.5552 -0.5746 179.9816 179.486 0.0422 -0.3635 -179.5842 177.7206 -1.5001 -0.7071 -179.8551 178.8327 -0.3153 -1.1579 -179.8943 177.2518 -1.4846 -179.8957 0.3782 -0.7491 179.5247 -179.1727 0.5534 -0.4395 179.2866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 737 A 710 A 1133 737 2607.2046724185 45 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= 710 RedAO= T EigKep= 1.15D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 5.70D-07 NBFU= 708 Berny optimization. local minimum Step number 15 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00476 0.00609 0.01273 0.01446 0.01520 0.01553 0.01793 0.01801 0.01890 0.02057 0.02096 0.02132 0.02194 0.02232 0.02238 0.02247 0.02258 0.02265 0.02268 0.02278 0.02282 0.02283 0.02286 0.02287 0.02292 0.02296 0.02303 0.02334 0.02452 0.02466 0.02625 0.03009 0.03214 0.04019 0.05184 0.07138 0.08019 0.09651 0.10262 0.10417 0.10750 0.10917 0.11712 0.14351 0.15069 0.15792 0.15919 0.15992 0.15994 0.15996 0.15999 0.15999 0.16000 0.16002 0.16011 0.16045 0.16050 0.16080 0.16154 0.16520 0.21598 0.22003 0.22051 0.22522 0.22885 0.22971 0.23357 0.23837 0.24346 0.24559 0.24805 0.24836 0.24904 0.24973 0.25001 0.25117 0.25644 0.26265 0.27757 0.30618 0.31767 0.33053 0.34111 0.34499 0.34556 0.34734 0.34787 0.34878 0.35073 0.35244 0.35665 0.35773 0.35786 0.35792 0.35856 0.35877 0.35903 0.35942 0.36043 0.36422 0.36539 0.38375 0.39479 0.41868 0.42170 0.43157 0.43390 0.43540 0.43832 0.44690 0.45995 0.47156 0.47345 0.47540 0.47950 0.48066 0.48146 0.48378 0.48744 0.49288 0.50470 0.51399 0.53041 0.57153 0.59311 0.61050 0.69891 0.97200 1.04818 -5.19716408e-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 R40 R41 R42 R43 R44 R45 R46 R47 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D96 D97 3.32215 2.72875 2.54194 2.64475 2.71596 2.54281 2.72004 2.29299 2.58559 2.66745 2.57961 2.69910 2.60639 2.50186 2.64499 2.85555 2.64264 2.64129 2.05915 2.05808 2.62670 2.04740 2.62413 2.04515 2.68054 2.64073 2.63997 2.63688 2.04846 2.04831 2.59592 2.03621 2.03433 2.62622 2.04284 2.62946 2.04630 2.63135 2.04553 2.62920 2.04514 2.06721 2.06365 2.06026 2.06167 2.05594 2.06243 2.03407 1.91313 2.00138 2.09698 1.94772 2.23795 2.00538 2.05574 2.14453 1.82329 2.13071 2.06343 2.08904 2.10502 2.06894 2.10850 1.94526 1.91405 1.83398 1.94098 1.93277 1.89325 2.11625 2.06820 2.09831 2.09513 2.07430 2.11367 2.15731 2.16322 1.96263 2.08894 2.10197 2.09227 2.09155 2.09305 2.09858 2.09109 2.09061 2.10145 1.87476 2.12202 2.28593 1.81634 2.22689 2.23986 2.09596 2.07965 2.10757 2.09647 2.09972 2.08670 2.18114 1.94901 2.15198 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-0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00008 0.00003 -0.00002 -0.00000 -0.00000 -0.00000 0.00003 0.00010 0.00014 -0.00001 -0.00002 -0.00002 0.00004 0.00003 -0.00006 0.00003 0.00006 0.00003 0.00006 -0.00004 -0.00008 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00003 -0.00005 -0.00005 -0.00008 -0.00013 0.00025 -0.00046 -0.00019 -0.00019 -0.00019 -0.00011 -0.00019 0.00029 0.00028 0.00029 0.00009 -0.00003 -0.00007 -0.00005 0.00007 0.00010 -0.00004 -0.00001 -0.00018 -0.00015 -0.00064 -0.00055 0.00011 0.00019 0.00024 0.00017 -0.00051 -0.00058 0.00005 0.00009 0.00017 0.00008 0.00013 0.00004 -0.00039 -0.00033 -0.00045 -0.00035 -0.00029 -0.00041 -0.00004 -0.00001 -0.00008 -0.00005 -0.00008 -0.00009 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00008 0.00002 -0.00012 -0.00002 0.00002 0.00004 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00003 0.00003 0.00003 0.00004 0.00009 -0.00000 0.00006 -0.00004 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 3.32219 2.72871 2.54197 2.64475 2.71603 2.54288 2.72006 2.29300 2.58561 2.66745 2.57960 2.69910 2.60625 2.50186 2.64496 2.85557 2.64266 2.64130 2.05915 2.05808 2.62667 2.04739 2.62410 2.04514 2.68050 2.64072 2.63996 2.63688 2.04846 2.04830 2.59590 2.03621 2.03433 2.62622 2.04283 2.62945 2.04630 2.63133 2.04553 2.62917 2.04514 2.06720 2.06364 2.06026 2.06166 2.05594 2.06243 2.03416 1.91316 2.00136 2.09698 1.94772 2.23795 2.00542 2.05585 2.14467 1.82328 2.13069 2.06341 2.08908 2.10505 2.06888 2.10852 1.94533 1.91408 1.83404 1.94095 1.93269 1.89321 2.11624 2.06820 2.09832 2.09512 2.07428 2.11370 2.15733 2.16320 1.96262 2.08895 2.10194 2.09229 2.09157 2.09304 2.09857 2.09108 2.09063 2.10144 1.87475 2.12199 2.28597 1.81636 2.22687 2.23986 2.09595 2.07965 2.10758 2.09646 2.09971 2.08671 2.18111 1.94900 2.15202 2.08695 2.10118 2.09498 2.08560 2.10116 2.09619 2.08713 2.08713 2.10892 1.92088 1.93259 1.83781 1.92039 1.92149 1.92930 1.93037 1.83561 1.93052 1.92998 1.90514 1.93173 1.33588 -0.82122 -2.85300 0.20377 -2.94678 -1.68034 1.86077 -1.18259 0.94451 3.03024 -0.01706 -3.11055 -1.04413 -3.12820 1.06875 -3.11567 -0.00644 0.51893 -2.61874 -2.58436 0.56116 0.00749 -3.10461 3.11347 0.00137 2.43171 -0.66907 -1.13207 2.05034 -0.28705 2.90170 -2.99507 0.19368 3.13654 0.00299 0.01538 3.11523 -3.12939 -0.02954 -2.52722 -0.38545 1.72090 0.61759 2.75936 -1.41748 0.02755 3.13801 -3.11714 -0.00668 3.11183 -0.01594 0.01113 -3.11663 -0.00700 3.13035 -3.11693 0.02042 0.01010 -3.14057 3.13754 -0.01313 -3.13216 -0.00410 0.00136 3.12942 -3.13835 0.00569 -0.00066 -3.13980 -3.12913 0.03886 0.01639 -3.09881 -0.01217 3.13856 3.13368 0.00122 -0.00518 -3.13309 3.10314 -0.02478 -0.01154 -3.14046 3.12756 -0.00136 -0.01969 -3.13800 3.09570 -0.02261 -3.13826 0.00820 -0.00930 3.13716 -3.12930 0.00743 -0.01092 3.12580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.001743 0.000507 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.563312e-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 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 11 14 7 26 22 27 22 8 15 18 10 22 14 10 11 12 13 28 29 16 30 17 31 19 20 21 17 32 33 19 34 35 23 36 24 37 25 38 25 39 40 41 42 43 44 45 1.758 1.444 1.3451 1.3995 1.4372 1.3456 1.4394 1.2134 1.3682 1.4116 1.3651 1.4283 1.3792 1.3239 1.3997 1.5111 1.3984 1.3977 1.0897 1.0891 1.39 1.0834 1.3886 1.0822 1.4185 1.3974 1.397 1.3954 1.084 1.0839 1.3737 1.0775 1.0765 1.3897 1.081 1.3914 1.0829 1.3925 1.0824 1.3913 1.0822 1.0939 1.092 1.0902 1.091 1.088 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 11 7 22 8 8 15 3 3 10 6 10 10 11 7 7 9 2 2 2 9 9 28 9 9 16 10 10 17 2 2 8 6 6 20 12 12 17 13 13 16 6 6 19 14 14 18 15 15 23 15 15 24 4 4 5 20 20 25 21 21 25 1 1 23 3 3 3 40 40 41 4 4 4 43 43 44 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 14 26 27 15 18 18 10 22 22 14 11 12 12 9 13 13 9 28 29 28 29 29 16 30 30 17 31 31 8 19 19 20 21 21 17 32 32 16 33 33 19 34 34 18 35 35 23 36 36 24 37 37 5 7 7 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 116.5438 109.6141 114.6707 120.1481 111.5964 128.225 114.9 117.7854 122.8725 104.4671 122.0807 118.2261 119.693 120.6087 118.5415 120.8079 111.4554 109.667 105.0795 111.2101 110.7393 108.4752 121.252 118.4993 120.2245 120.0423 118.8486 121.1043 123.6047 123.9433 112.4504 119.6875 120.4338 119.8783 119.8371 119.9227 120.2398 119.8108 119.7831 120.404 107.4158 121.583 130.9744 104.0687 127.5916 128.3344 120.0897 119.1552 120.7549 120.1189 120.3049 119.559 124.9701 111.6701 123.2992 119.5747 120.3878 120.0335 119.4976 120.3862 120.1027 119.5848 119.5848 120.8298 110.0595 110.7301 105.2982 110.0287 110.0927 110.5413 110.6013 105.1737 110.6104 110.5796 109.1569 110.6802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 D96 14 14 14 11 11 26 26 7 7 7 27 27 22 22 22 15 18 8 8 18 18 8 8 15 15 3 3 22 22 3 3 10 10 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 7 7 9 9 9 9 30 30 10 10 31 31 2 2 8 8 6 6 21 21 6 6 20 20 12 12 32 32 6 6 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 11 11 11 14 14 7 7 26 26 26 22 22 27 27 27 8 8 15 15 15 15 18 18 18 18 10 10 10 10 22 22 22 22 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 9 28 29 8 19 10 22 40 41 42 5 7 43 44 45 14 14 20 21 20 21 19 34 19 34 9 13 9 13 4 5 4 5 2 19 7 13 7 13 2 28 29 2 28 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 18 35 18 35 23 36 23 36 24 37 24 37 13 33 13 33 14 35 14 35 25 38 25 38 25 39 25 39 1 24 1 24 1 23 1 76.5417 -47.05 -163.462 11.6797 -168.8307 -96.2913 106.6406 -67.7462 54.1273 173.6309 -0.9715 -178.2108 -59.8406 -179.2489 61.2182 -178.5199 -0.367 29.7368 -150.0401 -148.0769 32.1463 0.4318 -177.8799 178.3985 0.0868 139.3629 -38.3034 -64.8688 117.4649 -16.4607 166.2459 -171.576 11.1306 179.7075 0.1657 0.8717 178.4849 -179.3078 -1.6947 -144.7769 -22.0656 98.6261 35.4052 158.1165 -81.1917 1.5809 179.7952 -178.5942 -0.3799 178.2994 -0.9082 0.6378 -178.5698 -0.4021 179.3554 -178.5859 1.1716 0.5803 -179.9393 179.7697 -0.7499 -179.4551 -0.2363 0.0849 179.3037 -179.8156 0.324 -0.0375 -179.8979 -179.2854 2.2274 0.9382 -177.5491 -0.6986 179.8242 179.5447 0.0675 -0.3019 -179.5127 177.7931 -1.4177 -0.6607 -179.9343 179.1975 -0.0761 -1.1272 -179.7942 177.3713 -1.2957 -179.8092 0.4694 -0.533 179.7456 -179.2962 0.4252 -0.6253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0498755044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 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4.034122 3.172181 4.314887 5.153345 3.747145 4.837066 4.187360 5.530684 4.926254 5.732681 5.977555 3.470472 5.163218 3.262399 3.956995 5.513924 4.981124 0.000000 10.064480 6.387021 3.987056 1.439381 2.660483 7.658127 3.568710 6.464766 5.424920 4.803534 5.088571 6.744518 5.728977 6.937024 7.903112 7.433392 6.993922 8.688076 8.332191 7.066982 9.191088 2.345064 7.705554 9.698393 9.021029 4.623718 0.000000 8.428400 2.081243 3.610365 3.574915 2.757413 3.831326 2.529124 2.473894 2.159205 2.687195 1.089656 3.398190 4.066425 2.575899 4.657599 4.565064 4.830957 4.554348 3.984111 4.530118 5.968959 2.690712 5.761651 6.956111 6.858476 3.596186 4.394451 0.000000 10.129671 2.022251 4.776524 4.425177 2.652333 5.067281 3.433979 3.752413 2.152917 3.126737 1.089088 2.973136 4.368989 3.225165 6.129889 4.255014 4.823622 5.425400 4.456469 6.204250 7.366133 3.279472 7.481354 8.475930 8.516530 5.128701 4.942180 1.767936 0.000000 10.306874 2.519527 5.641625 6.490746 4.887423 4.916859 4.590648 4.021771 2.138994 3.379151 2.688205 1.083437 3.860642 3.214809 6.103090 2.149902 3.394405 4.863359 3.849355 6.733480 6.925428 5.205930 8.001076 8.171752 8.638544 5.958642 7.389176 3.704383 3.003089 0.000000 9.062082 5.743646 2.523770 4.386073 4.248649 6.401870 2.620402 5.495477 3.402149 2.141157 4.686837 3.859334 1.082245 5.956979 6.660518 3.397851 2.156913 7.292966 7.080054 6.554032 7.409328 3.645438 7.213053 8.013682 7.914086 3.627026 5.641853 4.741467 5.209230 4.942556 0.000000 10.854950 4.824262 5.992523 7.421096 6.055782 6.308812 5.293851 5.619305 3.407884 3.866073 4.663106 2.147172 3.392772 5.195252 7.203966 1.083999 2.155379 6.379198 5.704921 7.862521 7.733672 6.173668 8.918335 8.817356 9.349579 6.541848 8.483168 5.504667 5.048708 2.476189 4.299015 0.000000 10.270276 6.058387 4.805762 6.605243 5.817468 6.940841 4.572114 6.212377 3.893696 3.394907 5.404343 3.395295 2.144400 6.295004 7.440508 2.157047 1.083918 7.447643 7.089855 7.779466 7.945783 5.589062 8.565801 8.732814 9.011173 5.613574 7.786431 5.894820 5.889741 4.294541 2.486187 2.489863 0.000000 6.756289 4.540810 7.458280 8.659262 8.319221 2.136625 7.161727 3.273294 6.001311 6.759297 5.612144 6.054556 7.449041 3.266958 2.809306 6.812901 7.469780 1.077516 2.233669 4.092107 2.874422 8.009627 5.089617 4.169667 5.111109 6.539043 9.685355 5.617800 6.490143 5.768960 8.172985 7.131416 8.222072 0.000000 9.073642 2.838478 7.461059 8.223094 7.193180 3.257546 6.682113 3.312476 4.832872 6.022079 4.246501 4.630166 6.847731 2.243666 4.606601 5.655738 6.688276 2.209168 1.076519 5.623634 5.219259 7.285197 6.923419 6.598751 7.331960 6.982721 9.066013 4.692380 4.809850 3.945748 7.800229 5.869567 7.562737 2.748214 0.000000 4.881951 4.640136 4.303886 5.093403 5.835303 2.638308 4.455580 2.562490 5.052429 5.015577 4.558932 6.054787 5.959954 3.796853 2.143192 6.858302 6.812130 3.914181 4.521502 1.081024 3.392652 5.068433 2.153247 3.872352 3.390471 3.031126 6.092355 3.723273 5.446889 6.410312 6.242074 7.729282 7.655653 4.531781 5.567570 0.000000 4.871115 5.899920 7.000530 8.701044 8.841072 2.673690 7.153381 3.945765 6.555286 6.865710 6.557697 6.699530 7.261975 4.586397 2.156594 7.105650 7.371530 2.799665 4.095483 3.401899 1.082856 8.232420 3.872438 2.143668 3.383532 5.908794 9.912182 6.380375 7.597513 6.764240 7.731496 7.482797 7.929038 2.391490 4.848099 4.288299 0.000000 2.863984 7.090949 5.370740 6.366406 7.710127 4.576808 6.070346 4.890777 7.171960 6.801743 6.915956 8.149160 7.455259 6.175093 3.398568 8.705048 8.381751 5.793388 6.712397 2.150577 3.872536 6.721666 1.082449 3.398912 2.149280 3.953983 7.345191 6.045415 7.807505 8.634395 7.428941 9.564826 9.034607 6.080650 7.761209 2.490098 4.954809 0.000000 2.864052 7.965529 7.726962 9.515662 10.185453 4.586420 8.273682 5.732964 8.309835 8.279411 8.370058 8.650244 8.558538 6.680351 3.399568 8.920473 8.869071 5.087800 6.416554 3.873632 2.151932 9.354254 3.399334 1.082243 2.148814 6.453172 10.737065 7.961924 9.433352 8.905554 8.749437 9.385847 9.299097 4.681063 7.243054 4.954565 2.473174 4.288897 0.000000 6.123949 5.168332 2.083459 2.880833 4.256860 4.512864 2.641294 3.776979 4.422729 3.736547 4.338693 5.672680 4.562747 4.880921 4.251742 6.251257 5.773953 5.821850 6.053110 3.292899 5.369580 3.170192 3.787050 5.694992 5.010389 1.093920 4.089801 3.421264 5.060711 6.376936 4.509047 7.284408 6.543063 6.637117 7.061220 2.594802 6.205703 3.601180 6.703543 0.000000 5.884654 4.450156 2.090276 3.978661 4.621570 3.465621 2.542356 2.842209 3.531051 2.942537 3.840513 4.511654 3.550426 3.965465 3.316340 4.933830 4.517832 4.727842 5.013585 2.899079 4.290048 3.674776 3.631521 4.827374 4.538812 1.092034 5.344210 3.254834 4.795676 5.237957 3.686964 5.887139 5.257343 5.528601 6.026685 2.617974 4.943763 3.925002 5.763949 1.790943 0.000000 5.590731 6.163492 2.020172 3.958377 5.320075 5.044814 3.227405 4.571135 4.977285 4.010137 5.374848 5.991436 4.292348 5.738102 4.522893 6.189984 5.431028 6.364989 6.772592 3.730593 5.276206 4.158330 3.841782 5.368724 4.712291 1.090245 5.297697 4.681301 6.203460 6.838157 3.950185 7.155812 5.955179 7.062797 7.801934 3.525982 6.070985 3.730006 6.221108 1.790178 1.793511 0.000000 10.998021 6.824435 4.441213 2.089777 2.652301 8.409374 3.925435 7.157440 5.644266 4.992633 5.457114 6.862570 5.777844 7.516042 8.737001 7.454725 6.980184 9.386312 8.927245 7.982304 10.011408 2.640293 8.655279 10.564468 9.939959 5.323439 1.090989 4.943316 5.167086 7.526873 5.659105 8.466651 7.709636 10.413461 9.598797 7.030880 10.678558 8.331988 11.588164 4.949155 6.023253 5.979360 0.000000 9.925427 7.247468 4.379862 2.018726 3.717377 8.162850 4.273272 7.064878 6.326763 5.610001 5.996834 7.671513 6.461844 7.671285 8.240030 8.316779 7.784494 9.271510 9.041493 7.257988 9.491176 3.223402 7.719714 9.856119 9.043505 4.867083 1.087959 5.203533 5.935761 8.346965 6.245005 9.382618 8.527424 10.223819 9.831938 6.304961 10.293249 7.216024 10.885228 4.237003 5.717805 5.369308 1.791189 0.000000 10.214908 5.956747 4.551201 2.090197 2.659478 7.421267 3.913885 6.213858 5.396423 5.047596 4.769314 6.718121 6.149608 6.566371 7.775717 7.580844 7.336029 8.357965 7.925637 6.984495 9.121993 2.650501 7.731377 9.711717 9.081223 5.004451 1.091392 4.060925 4.508135 7.221510 6.235909 8.607370 8.218685 9.356372 8.599483 5.947653 9.819356 7.416413 10.775969 4.346599 5.577141 5.798520 1.778444 1.792609 0.000000 C19H18ClN3O4 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 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0147,1.953,.7203;1.6523,-2.3432,-1.5801;1.4538,2.1826,1.1137;2.7347,3.1249,-.8843;4.0419,1.2778,-1.0686;-1.6449,-1.7817,-.8046;2.288,1.321,.3924;-.3673,-1.3144,-.9505;2.6008,-1.1141,.3052;2.5712,.0784,1.0374;2.358,-1.1466,-1.1859;2.8687,-2.3039,.9895;2.7686,.074,2.4211;.3323,-2.3748,-1.3231;-2.6847,-.9002,-.4381;3.0684,-2.3153,2.3651;3.0107,-1.1214,3.0849;-1.7287,-3.1134,-1.0928;-.4677,-3.5413,-1.43;-2.6154,.4448,-.8108;-3.7784,-1.3631,.2976;3.1173,1.8764,-.5595;-3.6326,1.3208,-.4512;-4.8069,-.4917,.6425;-4.7254,.8462,.2696;.0972,2.0286,.6648;3.5336,3.7519,-1.9043;1.8026,-.2684,-1.5141;3.301,-1.1817,-1.7296;2.8894,-3.23,.4277;2.7159,1.0116,2.9591;3.2643,-3.2515,2.8752;3.1622,-1.1201,4.1582;-2.6688,-3.6392,-1.0626;-.1535,-4.5285,-1.7226;-1.7646,.79,-1.3814;-3.8202,-2.3947,.624;-3.5843,2.3633,-.7382;-5.6546,-.8448,1.2152;-.0032,2.3983,-.3598;-.2107,.9822,.7167;-.5011,2.6375,1.343;4.5747,3.8239,-1.5864;3.1038,4.743,-2.0336;3.4818,3.1849,-2.8355; 0.2333603 0.1095177 0.0913499 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= 732 732 732 732 732 MxSgAt= 45 MxSgA2= 45. 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= 710 RedAO= T EigKep= 1.22D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 6.31D-07 NBFU= 708 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= 732 732 732 732 732 MxSgAt= 45 MxSgA2= 45. 1 -8.26238075e-01 -2.81323595e-01 -2.13148671e-04 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 17 8 8 8 8 7 7 7 6 6 6 6 6 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 -0.009410135 -0.000739098 -0.011082463 0.006622417 -0.002828575 0.010244620 -0.004848374 0.009047463 -0.015340729 -0.006051692 -0.002242748 -0.011494001 0.011812258 -0.002244819 0.011066943 -0.010753062 -0.000704064 -0.003384986 0.004556076 -0.003927522 0.008795064 0.011413009 0.002717481 -0.015815464 0.000853267 -0.001645427 0.001118182 -0.000963677 0.002604687 0.003330314 0.007949682 0.000075576 -0.008345924 -0.000158540 -0.001189435 0.005046612 0.000610114 0.003092384 -0.004546919 0.000061335 -0.001108425 0.009378961 -0.002198533 -0.000585374 -0.002122835 -0.000798860 0.003261508 0.004163149 -0.000780990 0.005235352 -0.000899119 -0.009580657 -0.001843353 0.009165792 0.002760769 -0.000270087 0.007857526 0.005231594 -0.001882956 -0.002128654 -0.003082027 0.002437593 0.004517325 -0.003102982 0.002178300 0.001795622 0.002837963 -0.001990272 -0.004403865 -0.004969400 0.001836897 0.002032087 0.004104237 0.000199504 0.004616447 -0.011709161 -0.005602877 -0.001051995 0.009298618 -0.006996424 -0.004742899 -0.000406278 0.000284392 0.000221879 0.000566911 0.000045567 0.000016274 -0.000232004 -0.001977045 0.000384023 -0.000064086 -0.001237774 -0.001545297 -0.000207733 0.000994305 0.001313860 -0.000122850 0.001576022 -0.000245381 -0.000310914 -0.000030053 -0.000317102 0.000434630 -0.000056324 0.000340805 0.000659924 0.000275698 0.000602832 0.000295564 0.000116312 0.000929916 -0.000080643 -0.000257944 -0.001244626 -0.001148835 0.000314538 -0.000354515 0.002215641 -0.000955183 0.000006528 0.000933883 0.000725215 0.001480059 0.000003176 0.001083338 -0.001523358 0.000042743 0.002168364 0.001322046 -0.001095441 0.000037249 -0.001497597 -0.001186936 0.000008030 0.002340862 0.015815464 0.004686721 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1660.52623450923 -1660.52623666104 -0.000002151807 -1660.52623665667 0.000000004371 -1660.52623668380 -0.000000027133 -1660.52623668639 -0.000000002589 -1660.52623668677 -0.000000000386 -1660.52623668696 -0.000000000183 -1660.52623668702 -0.000000000063 -1660.52623668726 -0.000000000242 -1660.52623669 9 1.654650473695e+03 -9.094190792105e+03 3.178848142943e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773767501 LenY= 3773223595 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) PT184092S 2022-05-11T21:23:09.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C 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 0.363321 -0.085495 0.255126 -0.095710 -0.275383 0.579636 -0.373621 -0.254011 0.232603 0.050787 -0.432568 0.010100 -0.100572 -0.160059 -1.038405 -0.421685 -0.178869 -0.030540 -0.172636 0.493390 -0.010134 0.082222 -0.680934 -0.864760 0.912691 -0.362581 -0.123993 0.157394 0.213241 0.126190 0.137496 0.123258 0.126492 0.126698 0.128249 0.143415 0.120572 0.149212 0.150152 0.152064 0.190482 0.160396 0.162198 0.153724 0.160844 -0.00000 -101.56290 -19.17787 -19.17369 -19.16227 -19.10662 -14.40920 -14.40053 -14.33594 -10.32968 -10.26098 -10.25117 -10.24514 -10.23037 -10.23016 -10.22559 -10.22458 -10.21835 -10.20624 -10.20568 -10.20490 -10.20104 -10.19226 -10.18109 -10.18037 -10.17969 -10.17933 -10.17825 -9.47745 -7.24205 -7.23226 -7.23196 -1.13530 -1.09258 -1.09213 -1.05711 -1.02905 -0.91312 -0.90737 -0.87798 -0.85559 -0.83176 -0.80672 -0.78253 -0.78073 -0.76670 -0.74048 -0.72743 -0.70320 -0.69354 -0.65562 -0.64176 -0.63401 -0.61754 -0.60765 -0.58121 -0.57276 -0.56791 -0.55733 -0.54035 -0.52627 -0.51111 -0.50509 -0.50020 -0.49153 -0.48134 -0.47918 -0.47217 -0.46949 -0.46773 -0.45739 -0.45409 -0.45161 -0.44737 -0.44519 -0.43915 -0.43323 -0.41972 -0.41379 -0.41297 -0.40265 -0.39161 -0.38868 -0.38005 -0.37696 -0.37185 -0.36456 -0.35844 -0.34881 -0.34020 -0.32670 -0.31788 -0.31534 -0.30788 -0.29361 -0.28684 -0.28294 -0.28041 -0.26682 -0.25705 -0.23980 -0.22771 -0.04881 -0.04273 -0.02686 -0.02180 -0.00981 0.00055 0.00480 0.00594 0.00824 0.01138 0.01761 0.02168 0.02761 0.03087 0.03215 0.03305 0.03656 0.04090 0.04348 0.04801 0.04888 0.05196 0.05399 0.05877 0.06247 0.06580 0.06759 0.07202 0.07439 0.07885 0.08101 0.08403 0.08848 0.09209 0.09325 0.09615 0.10099 0.10654 0.10909 0.11201 0.11317 0.11664 0.11804 0.12365 0.12534 0.12816 0.12926 0.13079 0.13260 0.13862 0.14136 0.14173 0.14312 0.14869 0.14939 0.15133 0.15471 0.15662 0.15845 0.16260 0.16455 0.16752 0.16937 0.17610 0.17725 0.17845 0.18140 0.18233 0.18548 0.18736 0.19008 0.19106 0.19324 0.19524 0.19659 0.19999 0.20243 0.20579 0.20733 0.20931 0.21205 0.21312 0.21701 0.21849 0.21932 0.22009 0.22314 0.22535 0.22841 0.23178 0.23405 0.24136 0.24200 0.24234 0.24545 0.24760 0.25241 0.25400 0.25512 0.25929 0.26046 0.26306 0.27103 0.27357 0.27481 0.27609 0.28021 0.28326 0.28620 0.28717 0.28974 0.29255 0.29701 0.29810 0.30118 0.30671 0.31084 0.31365 0.31707 0.32273 0.32456 0.32554 0.33042 0.33485 0.33566 0.33845 0.34460 0.34588 0.35002 0.35188 0.35587 0.35819 0.36148 0.36569 0.37159 0.37210 0.37729 0.37875 0.38361 0.38688 0.38934 0.39610 0.40333 0.40437 0.41327 0.41829 0.42711 0.43010 0.44006 0.44075 0.44729 0.45035 0.45473 0.46122 0.46491 0.47043 0.47694 0.48468 0.48757 0.49149 0.49420 0.50343 0.50631 0.51695 0.51717 0.52129 0.52810 0.53249 0.54170 0.54375 0.55464 0.55531 0.56409 0.56929 0.57240 0.57609 0.58265 0.58526 0.59086 0.59490 0.59689 0.60602 0.61252 0.61356 0.61975 0.62929 0.63136 0.63215 0.63609 0.64360 0.64893 0.65767 0.66486 0.66966 0.67117 0.68007 0.68039 0.68246 0.68619 0.69321 0.69431 0.69992 0.70438 0.70995 0.71338 0.71745 0.72089 0.72123 0.72708 0.73008 0.73925 0.74013 0.74492 0.75013 0.75421 0.76323 0.76581 0.77148 0.77358 0.78068 0.78678 0.79342 0.79929 0.80850 0.81122 0.81686 0.82696 0.83066 0.83377 0.83951 0.84644 0.85274 0.85397 0.85976 0.86587 0.86784 0.87432 0.88252 0.89571 0.89773 0.90010 0.90742 0.91546 0.92155 0.92358 0.93551 0.94526 0.94945 0.95458 0.95996 0.96662 0.97505 0.98533 0.98880 0.99740 1.00034 1.01109 1.01796 1.02510 1.02899 1.03861 1.04025 1.04286 1.05156 1.05314 1.05813 1.06400 1.06866 1.07992 1.09279 1.09782 1.10450 1.10567 1.11475 1.11580 1.12075 1.13687 1.14145 1.14690 1.15396 1.16740 1.17269 1.19117 1.19847 1.20257 1.20834 1.21563 1.22672 1.23641 1.23871 1.24503 1.26437 1.26886 1.27402 1.28443 1.30511 1.31128 1.31731 1.33919 1.34331 1.34915 1.36054 1.38426 1.38544 1.40142 1.40487 1.42320 1.43965 1.44122 1.45428 1.46089 1.46907 1.47387 1.48679 1.49105 1.49758 1.49847 1.50694 1.51375 1.51974 1.52957 1.54242 1.54745 1.55380 1.55513 1.56328 1.57373 1.58217 1.58848 1.59108 1.59364 1.59868 1.60376 1.60714 1.61276 1.62007 1.62853 1.63357 1.65137 1.65654 1.66291 1.68337 1.68592 1.68817 1.69710 1.70264 1.70982 1.71230 1.71725 1.73308 1.74008 1.75446 1.75860 1.76803 1.77055 1.77409 1.78093 1.78600 1.79313 1.80555 1.80718 1.82708 1.84169 1.84492 1.85598 1.86054 1.86945 1.88450 1.89351 1.89533 1.90239 1.90607 1.91171 1.91481 1.92955 1.92993 1.93931 1.94880 1.95480 1.96016 1.96241 1.97140 1.97652 1.99284 2.00390 2.00912 2.01237 2.02492 2.02960 2.04206 2.04369 2.04869 2.05579 2.06020 2.06743 2.07479 2.08883 2.10907 2.10928 2.12269 2.12478 2.14184 2.14699 2.17726 2.18549 2.18844 2.19303 2.21486 2.22743 2.24835 2.25705 2.27052 2.27965 2.28448 2.30346 2.31482 2.33744 2.36020 2.38176 2.39666 2.40164 2.40729 2.40966 2.42494 2.42765 2.45425 2.46262 2.47595 2.48201 2.49237 2.50313 2.51424 2.53197 2.53568 2.54071 2.54465 2.55266 2.56005 2.56320 2.59214 2.59553 2.60928 2.61494 2.62480 2.63408 2.64278 2.64899 2.66200 2.66739 2.67790 2.68387 2.69790 2.70747 2.71129 2.72101 2.73144 2.73714 2.74075 2.74815 2.75342 2.76372 2.76838 2.77928 2.79156 2.79449 2.80155 2.80724 2.81880 2.82011 2.82722 2.84212 2.85240 2.85944 2.86546 2.87488 2.87717 2.87972 2.88925 2.89266 2.90180 2.91186 2.91723 2.93125 2.94235 2.95855 2.96800 2.97218 3.00596 3.02191 3.02432 3.04135 3.05433 3.06774 3.07422 3.09084 3.09901 3.11282 3.11834 3.13684 3.15621 3.17438 3.18643 3.19473 3.20208 3.21311 3.22304 3.23346 3.25318 3.28289 3.32385 3.34281 3.34731 3.36643 3.37460 3.38837 3.39947 3.41051 3.43899 3.45933 3.46399 3.50793 3.52296 3.53481 3.55913 3.56261 3.59511 3.60483 3.64805 3.71268 3.72988 3.76017 3.77207 3.79822 3.81311 3.82445 3.84306 3.87485 3.90096 3.91940 3.93347 3.94054 3.97699 4.02229 4.03940 4.05005 4.05643 4.06538 4.08988 4.11207 4.12091 4.14816 4.15620 4.16381 4.20523 4.21013 4.29672 4.35556 4.58362 4.65541 4.82747 4.85583 4.95071 5.03038 5.10321 5.12075 5.13377 5.15042 5.25811 5.35608 5.39300 5.46712 5.47773 5.62413 5.84066 5.85144 5.88758 9.77634 23.56246 23.63790 23.79042 23.85705 23.88532 23.91130 23.91451 23.93288 23.94728 23.95897 23.97685 23.99342 24.02228 24.07479 24.08347 24.10107 24.16069 24.17632 24.19400 25.83243 26.12881 26.61361 35.54041 35.55066 35.60927 49.92175 49.93825 49.97100 50.04032 215.76787 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 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C 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 0.377603 -0.093490 0.231203 -0.113600 -0.272200 0.582529 -0.338722 -0.265579 0.203725 -0.048731 -0.448589 0.062785 -0.077689 -0.163070 -1.059918 -0.408925 -0.172517 -0.028596 -0.146141 0.500380 -0.011679 0.110590 -0.686615 -0.892547 0.918491 -0.365720 -0.118468 0.157674 0.214202 0.128010 0.141374 0.125152 0.128355 0.130072 0.129965 0.149714 0.123605 0.151674 0.153076 0.159356 0.188571 0.161059 0.164467 0.155600 0.163564 -0.00000 -8.03530732e-01 -3.26152468e-01 -1.44649556e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0424 -0.8290 -0.0368 2.2045 -175.3994 -147.6509 -160.3201 11.9227 1.1258 -8.8691 -14.2759 13.4725 0.8034 11.9227 1.1258 -8.8691 2.9795 20.3040 9.8381 18.6930 -26.0920 9.7405 32.0390 22.8294 -30.7012 -18.2214 -10726.6368 -3772.4806 -1768.0294 352.8891 -116.3080 185.4597 -81.7910 -11.2487 -62.1004 -2158.5449 -1952.0391 -934.5058 -105.9670 -64.5265 35.1616 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1660.5262367 3.99E-9 1.042E-5 -5.2608242,1.0955605,4.1652637,-4.5719046,-13.0489378,3.890382 C01 [X(C19H18Cl1N3O4)] -0.8199126 -0.2104619 0.1889322 -0.000006668 -0.000000516 -0.000009200 0.000010927 0.000000700 -0.000002912 0.000007449 0.000013979 -0.000011158 -0.000019704 0.000002035 -0.000013733 -0.000003022 0.000004058 -0.000010351 -0.000017557 -0.000000863 0.000018982 0.000058680 -0.000014015 0.000006538 0.000013438 -0.000003068 0.000002035 0.000001665 -0.000004075 0.000001613 0.000000009 -0.000002823 0.000008325 0.000002105 -0.000001062 0.000012662 -0.000010445 0.000013847 0.000002674 0.000000354 0.000007416 0.000003957 -0.000033069 0.000004476 -0.000004482 0.000005285 -0.000007757 -0.000004758 0.000002644 -0.000009974 -0.000005477 0.000000096 -0.000005552 -0.000003464 0.000010941 0.000009553 -0.000006912 -0.000000297 -0.000011250 -0.000014316 -0.000002485 0.000003953 0.000003638 0.000004280 -0.000001506 -0.000003066 -0.000034896 0.000018610 0.000030219 -0.000009711 0.000001010 -0.000006137 -0.000005630 -0.000001480 -0.000006956 0.000024656 0.000000021 0.000026981 -0.000020905 -0.000023004 0.000000001 0.000025178 -0.000011601 -0.000001359 0.000000276 0.000001300 -0.000004936 0.000001373 0.000003446 -0.000006600 0.000000558 0.000002915 -0.000003476 -0.000000005 -0.000001245 0.000002519 -0.000001296 0.000000749 -0.000001800 0.000000639 -0.000000111 0.000002869 -0.000002314 0.000002005 -0.000001435 0.000000235 -0.000000440 -0.000000608 -0.000000201 0.000000164 0.000000671 0.000000255 -0.000000622 -0.000000448 0.000000081 0.000000841 0.000001851 0.000002218 -0.000001367 -0.000001003 0.000000054 0.000007218 -0.000000921 -0.000001090 0.000001956 -0.000002881 0.000000631 -0.000001194 0.000001977 -0.000003005 -0.000001585 0.000000681 -0.000000556 0.000002719 0.000002740 -0.000001169 0.000002138 -0.000002538 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4137,-1.3021,-2.9967;1.5445,-.7354,2.8164;1.5665,1.2298,-2.074;3.4959,-.4023,-2.4407;4.3996,.0228,-.4018;-1.6536,-1.0305,1.6029;2.3682,.8909,-.978;-.3156,-.8501,1.3811;2.1891,1.1865,1.4542;2.2103,1.7321,.1654;2.3491,-.2957,1.7009;2.0172,2.0544,2.5371;2.0283,3.1035,-.0344;.2261,-.8741,2.5889;-2.5508,-1.0909,.5148;1.8381,3.4194,2.3459;1.8365,3.9451,1.0533;-1.9279,-1.1717,2.9326;-.7375,-1.0722,3.6109;-2.1121,-1.5826,-.7175;-3.871,-.6583,.6614;3.5155,.1649,-1.2206;-2.9873,-1.6422,-1.7954;-4.7539,-.7346,-.4114;-4.3051,-1.2222,-1.6347;.3758,.4249,-2.0681;4.6472,-1.2104,-2.7461;2.0921,-.8731,.8132;3.3748,-.5316,1.981;1.9967,1.6363,3.5365;2.0273,3.4881,-1.046;1.6963,4.0711,3.2005;1.6948,5.0077,.8935;-2.9291,-1.3562,3.2859;-.5653,-1.1417,4.6713;-1.0886,-1.9158,-.8174;-4.2076,-.2393,1.6014;-2.6529,-2.0232,-2.7518;-5.7767,-.3976,-.3036;.6285,-.6203,-2.2688;-.1416,.5073,-1.1099;-.2436,.8217,-2.8727;5.5587,-.6125,-2.7012;4.4788,-1.5755,-3.757;4.7297,-2.0423,-2.0446; Gaussian 16 GINC-BELVIS24 APULGAR Optimization pyraclostrobin CONF86 gas EM64L-G16RevC.01 129 C1[X(C19H18ClN3O4)] 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 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4137,-1.3021,-2.9967;1.5445,-.7354,2.8164;1.5665,1.2298,-2.074;3.4959,-.4023,-2.4407;4.3996,.0228,-.4018;-1.6536,-1.0305,1.6029;2.3682,.8909,-.978;-.3156,-.8501,1.3811;2.1891,1.1865,1.4542;2.2103,1.7321,.1654;2.3491,-.2957,1.7009;2.0172,2.0544,2.5371;2.0283,3.1035,-.0344;.2261,-.8741,2.5889;-2.5508,-1.0909,.5148;1.8381,3.4194,2.3459;1.8365,3.9451,1.0533;-1.9279,-1.1717,2.9326;-.7375,-1.0722,3.6109;-2.1121,-1.5826,-.7175;-3.871,-.6583,.6614;3.5155,.1649,-1.2206;-2.9873,-1.6422,-1.7954;-4.7539,-.7346,-.4114;-4.3051,-1.2222,-1.6347;.3758,.4249,-2.0681;4.6472,-1.2104,-2.7461;2.0921,-.8731,.8132;3.3748,-.5316,1.981;1.9967,1.6363,3.5365;2.0273,3.4881,-1.046;1.6963,4.0711,3.2005;1.6948,5.0077,.8935;-2.9291,-1.3562,3.2858;-.5653,-1.1417,4.6712;-1.0885,-1.9158,-.8174;-4.2076,-.2393,1.6014;-2.6529,-2.0232,-2.7518;-5.7767,-.3976,-.3036;.6285,-.6203,-2.2688;-.1416,.5073,-1.1099;-.2436,.8217,-2.8727;5.5587,-.6125,-2.7012;4.4788,-1.5755,-3.757;4.7297,-2.0423,-2.0446; Optimization pyraclostrobin CONF86 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 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 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 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 0 0 2 2 2 0 0 0 0 0 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 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 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/apulgar/almacen/pesticidas/gaussian_results/C3/pyraclostrobin/gas/CONF86/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 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 11 14 7 26 22 27 22 8 15 18 10 22 14 10 11 12 13 28 29 16 30 17 31 19 20 21 17 32 33 19 34 35 23 36 24 37 25 38 25 39 40 41 42 43 44 45 1.758 1.444 1.3451 1.3995 1.4372 1.3456 1.4394 1.2134 1.3682 1.4116 1.3651 1.4283 1.3792 1.3239 1.3997 1.5111 1.3984 1.3977 1.0897 1.0891 1.39 1.0834 1.3886 1.0822 1.4185 1.3974 1.397 1.3954 1.084 1.0839 1.3737 1.0775 1.0765 1.3897 1.081 1.3914 1.0829 1.3925 1.0824 1.3913 1.0822 1.0939 1.092 1.0902 1.091 1.088 1.0914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 11 7 22 8 8 15 3 3 10 6 10 10 11 7 7 9 2 2 2 9 9 28 9 9 16 10 10 17 2 2 8 6 6 20 12 12 17 13 13 16 6 6 19 14 14 18 15 15 23 15 15 24 4 4 5 20 20 25 21 21 25 1 1 23 3 3 3 40 40 41 4 4 4 43 43 44 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 14 26 27 15 18 18 10 22 22 14 11 12 12 9 13 13 9 28 29 28 29 29 16 30 30 17 31 31 8 19 19 20 21 21 17 32 32 16 33 33 19 34 34 18 35 35 23 36 36 24 37 37 5 7 7 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 116.5438 109.6141 114.6707 120.1481 111.5964 128.225 114.9 117.7854 122.8725 104.4671 122.0807 118.2261 119.693 120.6087 118.5415 120.8079 111.4554 109.667 105.0795 111.2101 110.7393 108.4752 121.252 118.4993 120.2245 120.0423 118.8486 121.1043 123.6047 123.9433 112.4504 119.6875 120.4338 119.8783 119.8371 119.9227 120.2398 119.8108 119.7831 120.404 107.4158 121.583 130.9744 104.0687 127.5916 128.3344 120.0897 119.1552 120.7549 120.1189 120.3049 119.559 124.9701 111.6701 123.2992 119.5747 120.3878 120.0335 119.4976 120.3862 120.1027 119.5848 119.5848 120.8298 110.0595 110.7301 105.2982 110.0287 110.0927 110.5413 110.6013 105.1737 110.6104 110.5796 109.1569 110.6802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D96 D97 14 14 14 11 11 26 26 7 7 7 27 27 22 22 22 15 18 8 8 18 18 8 8 15 15 3 3 22 22 3 3 10 10 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 7 7 9 9 9 9 30 30 10 10 31 31 2 2 8 8 6 6 21 21 6 6 20 20 12 12 32 32 6 6 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 11 11 11 14 14 7 7 26 26 26 22 22 27 27 27 8 8 15 15 15 15 18 18 18 18 10 10 10 10 22 22 22 22 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 28 29 8 19 10 22 40 41 42 5 7 43 44 45 14 14 20 21 20 21 19 34 19 34 9 13 9 13 4 5 4 5 2 19 7 13 7 13 2 28 29 2 28 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 18 35 18 35 23 36 23 36 24 37 24 37 13 33 13 33 14 35 14 35 25 38 25 38 25 39 25 39 1 24 1 24 1 23 1 23 76.5417 -47.05 -163.462 11.6797 -168.8307 -96.2913 106.6406 -67.7462 54.1273 173.6309 -0.9715 -178.2108 -59.8406 -179.2489 61.2182 -178.5199 -0.367 29.7368 -150.0401 -148.0769 32.1463 0.4318 -177.8799 178.3985 0.0868 139.3629 -38.3034 -64.8688 117.4649 -16.4607 166.2459 -171.576 11.1306 179.7075 0.1657 0.8717 178.4849 -179.3078 -1.6947 -144.7769 -22.0656 98.6261 35.4052 158.1165 -81.1917 1.5809 179.7952 -178.5942 -0.3799 178.2994 -0.9082 0.6378 -178.5698 -0.4021 179.3554 -178.5859 1.1716 0.5803 -179.9393 179.7697 -0.7499 -179.4551 -0.2363 0.0849 179.3037 -179.8156 0.324 -0.0375 -179.8979 -179.2854 2.2274 0.9382 -177.5491 -0.6986 179.8242 179.5447 0.0675 -0.3019 -179.5127 177.7931 -1.4177 -0.6607 -179.9343 179.1975 -0.0761 -1.1272 -179.7942 177.3713 -1.2957 -179.8092 0.4694 -0.533 179.7456 -179.2962 0.4252 -0.6253 179.0961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00266 0.00359 0.00494 0.00555 0.00616 0.00642 0.00727 0.00911 0.01135 0.01226 0.01482 0.01620 0.01645 0.01672 0.01734 0.01752 0.01794 0.01842 0.02036 0.02121 0.02166 0.02249 0.02456 0.02471 0.02601 0.02686 0.02722 0.02843 0.02869 0.02876 0.03103 0.03365 0.04338 0.04701 0.05411 0.05781 0.07966 0.08344 0.08398 0.08455 0.08544 0.09053 0.10026 0.10145 0.10626 0.11063 0.11207 0.11534 0.11720 0.11784 0.12221 0.12465 0.12482 0.12774 0.12973 0.14211 0.16114 0.16982 0.17640 0.18299 0.18572 0.18774 0.18842 0.19046 0.19077 0.19176 0.19312 0.19728 0.19821 0.20698 0.21547 0.22462 0.23339 0.23964 0.24333 0.25132 0.25200 0.25441 0.25654 0.26312 0.26531 0.28188 0.28684 0.30914 0.31207 0.31587 0.32568 0.33220 0.33615 0.33888 0.33990 0.34028 0.34471 0.34637 0.34959 0.35264 0.35656 0.35781 0.35835 0.35925 0.36004 0.36183 0.36302 0.36480 0.36982 0.37190 0.37253 0.37579 0.38181 0.38632 0.40952 0.41484 0.41928 0.42884 0.43607 0.44858 0.45528 0.45609 0.46475 0.46709 0.46844 0.48114 0.49910 0.50219 0.51056 0.52605 0.57057 0.82667 0.87978 Angle between quadratic step and forces= 75.52 degrees. 1 2 0.00112497 0.00000042 0.00000019 0.00000003 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 R40 R41 R42 R43 R44 R45 R46 R47 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D96 D97 3.32215 2.72875 2.54194 2.64475 2.71596 2.54281 2.72004 2.29299 2.58559 2.66745 2.57961 2.69910 2.60639 2.50186 2.64499 2.85555 2.64264 2.64129 2.05915 2.05808 2.62670 2.04740 2.62413 2.04515 2.68054 2.64073 2.63997 2.63688 2.04846 2.04831 2.59592 2.03621 2.03433 2.62622 2.04284 2.62946 2.04630 2.63135 2.04553 2.62920 2.04514 2.06721 2.06365 2.06026 2.06167 2.05594 2.06243 2.03407 1.91313 2.00138 2.09698 1.94772 2.23795 2.00538 2.05574 2.14453 1.82329 2.13071 2.06343 2.08904 2.10502 2.06894 2.10850 1.94526 1.91405 1.83398 1.94098 1.93277 1.89325 2.11625 2.06820 2.09831 2.09513 2.07430 2.11367 2.15731 2.16322 1.96263 2.08894 2.10197 2.09227 2.09155 2.09305 2.09858 2.09109 2.09061 2.10145 1.87476 2.12202 2.28593 1.81634 2.22689 2.23986 2.09596 2.07965 2.10757 2.09647 2.09972 2.08670 2.18114 1.94901 2.15198 2.08697 2.10116 2.09498 2.08563 2.10114 2.09619 2.08715 2.08715 2.10888 1.92090 1.93261 1.83780 1.92036 1.92148 1.92931 1.93036 1.83563 1.93052 1.92998 1.90515 1.93173 1.33591 -0.82118 -2.85295 0.20385 -2.94665 -1.68060 1.86123 -1.18239 0.94470 3.03043 -0.01696 -3.11036 -1.04441 -3.12848 1.06846 -3.11576 -0.00641 0.51900 -2.61869 -2.58443 0.56106 0.00754 -3.10459 3.11364 0.00151 2.43234 -0.66852 -1.13217 2.05015 -0.28729 2.90154 -2.99457 0.19427 3.13649 0.00289 0.01521 3.11515 -3.12951 -0.02958 -2.52683 -0.38512 1.72135 0.61794 2.75965 -1.41706 0.02759 3.13802 -3.11706 -0.00663 3.11191 -0.01585 0.01113 -3.11663 -0.00702 3.13034 -3.11691 0.02045 0.01013 -3.14053 3.13757 -0.01309 -3.13208 -0.00412 0.00148 3.12944 -3.13837 0.00566 -0.00065 -3.13981 -3.12912 0.03887 0.01637 -3.09882 -0.01219 3.13852 3.13365 0.00118 -0.00527 -3.13309 3.10307 -0.02474 -0.01153 -3.14045 3.12759 -0.00133 -0.01967 -3.13800 3.09571 -0.02261 -3.13826 0.00819 -0.00930 3.13715 -3.12931 0.00742 -0.01091 3.12582 0.00001 0.00000 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 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8.279411 8.370058 8.650244 8.558538 6.680351 3.399568 8.920473 8.869071 5.087800 6.416554 3.873632 2.151932 9.354254 3.399334 1.082243 2.148814 6.453172 10.737065 7.961924 9.433352 8.905554 8.749437 9.385847 9.299097 4.681063 7.243054 4.954565 2.473174 4.288897 0.000000 6.123949 5.168332 2.083459 2.880833 4.256860 4.512864 2.641294 3.776979 4.422729 3.736547 4.338693 5.672680 4.562747 4.880921 4.251742 6.251257 5.773953 5.821850 6.053110 3.292899 5.369580 3.170192 3.787050 5.694992 5.010389 1.093920 4.089801 3.421264 5.060711 6.376936 4.509047 7.284408 6.543063 6.637117 7.061220 2.594802 6.205703 3.601180 6.703543 0.000000 5.884654 4.450156 2.090276 3.978661 4.621570 3.465621 2.542356 2.842209 3.531051 2.942537 3.840513 4.511654 3.550426 3.965465 3.316340 4.933830 4.517832 4.727842 5.013585 2.899079 4.290048 3.674776 3.631521 4.827374 4.538812 1.092034 5.344210 3.254834 4.795676 5.237957 3.686964 5.887139 5.257343 5.528601 6.026685 2.617974 4.943763 3.925002 5.763949 1.790943 0.000000 5.590731 6.163492 2.020172 3.958377 5.320075 5.044814 3.227405 4.571135 4.977285 4.010137 5.374848 5.991436 4.292348 5.738102 4.522893 6.189984 5.431028 6.364989 6.772592 3.730593 5.276206 4.158330 3.841782 5.368724 4.712291 1.090245 5.297697 4.681301 6.203460 6.838157 3.950185 7.155812 5.955179 7.062797 7.801934 3.525982 6.070985 3.730006 6.221108 1.790178 1.793511 0.000000 10.998021 6.824435 4.441213 2.089777 2.652301 8.409374 3.925435 7.157440 5.644266 4.992633 5.457114 6.862570 5.777844 7.516042 8.737001 7.454725 6.980184 9.386312 8.927245 7.982304 10.011408 2.640293 8.655279 10.564468 9.939959 5.323439 1.090989 4.943316 5.167086 7.526873 5.659105 8.466651 7.709636 10.413461 9.598797 7.030880 10.678558 8.331988 11.588164 4.949155 6.023253 5.979360 0.000000 9.925427 7.247468 4.379862 2.018726 3.717377 8.162850 4.273272 7.064878 6.326763 5.610001 5.996834 7.671513 6.461844 7.671285 8.240030 8.316779 7.784494 9.271510 9.041493 7.257988 9.491176 3.223402 7.719714 9.856119 9.043505 4.867083 1.087959 5.203533 5.935761 8.346965 6.245005 9.382618 8.527424 10.223819 9.831938 6.304961 10.293249 7.216024 10.885228 4.237003 5.717805 5.369308 1.791189 0.000000 10.214908 5.956747 4.551201 2.090197 2.659478 7.421267 3.913885 6.213858 5.396423 5.047596 4.769314 6.718121 6.149608 6.566371 7.775717 7.580844 7.336029 8.357965 7.925637 6.984495 9.121993 2.650501 7.731377 9.711717 9.081223 5.004451 1.091392 4.060925 4.508135 7.221510 6.235909 8.607370 8.218685 9.356372 8.599483 5.947653 9.819356 7.416413 10.775969 4.346599 5.577141 5.798520 1.778444 1.792609 0.000000 C19H18ClN3O4 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 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0147,1.953,.7203;1.6523,-2.3432,-1.5801;1.4538,2.1826,1.1137;2.7347,3.1249,-.8843;4.0419,1.2778,-1.0686;-1.6449,-1.7817,-.8046;2.288,1.321,.3924;-.3673,-1.3144,-.9505;2.6008,-1.1141,.3052;2.5712,.0784,1.0374;2.358,-1.1466,-1.1859;2.8687,-2.3039,.9895;2.7686,.074,2.4211;.3323,-2.3748,-1.3231;-2.6847,-.9002,-.4381;3.0684,-2.3153,2.3651;3.0107,-1.1214,3.0849;-1.7287,-3.1134,-1.0928;-.4677,-3.5413,-1.43;-2.6154,.4448,-.8108;-3.7784,-1.3631,.2976;3.1173,1.8764,-.5595;-3.6326,1.3208,-.4512;-4.8069,-.4917,.6425;-4.7254,.8462,.2696;.0972,2.0286,.6648;3.5336,3.7519,-1.9043;1.8026,-.2684,-1.5141;3.301,-1.1817,-1.7296;2.8894,-3.23,.4277;2.7159,1.0116,2.9591;3.2643,-3.2515,2.8752;3.1622,-1.1201,4.1582;-2.6688,-3.6392,-1.0626;-.1535,-4.5285,-1.7226;-1.7646,.79,-1.3814;-3.8202,-2.3947,.624;-3.5843,2.3633,-.7382;-5.6546,-.8448,1.2152;-.0032,2.3983,-.3598;-.2107,.9822,.7167;-.5011,2.6375,1.343;4.5747,3.8239,-1.5864;3.1038,4.743,-2.0336;3.4818,3.1849,-2.8355; 0.2333603 0.1095177 0.0913499 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= 710 RedAO= T EigKep= 1.22D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 6.31D-07 NBFU= 708 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= 732 732 732 732 732 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.52623668709 -1660.52623669 1 1.654650474047e+03 -9.094190791260e+03 3.178848141747e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773767501 LenY= 3773223595 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13922 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= 760000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.64% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 6.13D-14 1.00D-09 XBig12= 3.32D+02 9.00D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.13D-14 1.00D-09 XBig12= 1.01D+02 1.48D+00. 135 vectors produced by pass 2 Test12= 6.13D-14 1.00D-09 XBig12= 9.06D-01 7.32D-02. 135 vectors produced by pass 3 Test12= 6.13D-14 1.00D-09 XBig12= 4.38D-03 4.35D-03. 135 vectors produced by pass 4 Test12= 6.13D-14 1.00D-09 XBig12= 1.19D-05 2.26D-04. 128 vectors produced by pass 5 Test12= 6.13D-14 1.00D-09 XBig12= 1.92D-08 8.41D-06. 60 vectors produced by pass 6 Test12= 6.13D-14 1.00D-09 XBig12= 2.89D-11 6.29D-07. 5 vectors produced by pass 7 Test12= 6.13D-14 1.00D-09 XBig12= 4.24D-14 2.84D-08. 1 vectors produced by pass 8 Test12= 6.13D-14 1.00D-09 XBig12= 4.86D-17 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 869 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.747 -36.314 298.069 -23.205 -4.431 224.349 415.197 -59.238 475.594 -54.176 3.560 359.452 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT155829.900S 2022-05-12T00:05:51.000 -101.56290 -19.17787 -19.17369 -19.16227 -19.10662 -14.40920 -14.40053 -14.33594 -10.32968 -10.26098 -10.25117 -10.24514 -10.23037 -10.23016 -10.22559 -10.22458 -10.21835 -10.20624 -10.20568 -10.20490 -10.20104 -10.19226 -10.18109 -10.18037 -10.17969 -10.17933 -10.17825 -9.47745 -7.24205 -7.23226 -7.23196 -1.13530 -1.09258 -1.09213 -1.05711 -1.02905 -0.91312 -0.90737 -0.87798 -0.85559 -0.83176 -0.80672 -0.78253 -0.78073 -0.76670 -0.74048 -0.72743 -0.70320 -0.69354 -0.65562 -0.64176 -0.63401 -0.61754 -0.60765 -0.58121 -0.57276 -0.56791 -0.55733 -0.54035 -0.52627 -0.51111 -0.50509 -0.50020 -0.49153 -0.48134 -0.47918 -0.47217 -0.46949 -0.46773 -0.45739 -0.45409 -0.45161 -0.44737 -0.44519 -0.43915 -0.43323 -0.41972 -0.41379 -0.41297 -0.40265 -0.39161 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2.88925 2.89266 2.90180 2.91186 2.91723 2.93125 2.94235 2.95855 2.96800 2.97218 3.00596 3.02191 3.02432 3.04135 3.05433 3.06774 3.07422 3.09084 3.09901 3.11282 3.11834 3.13684 3.15621 3.17438 3.18643 3.19473 3.20208 3.21311 3.22304 3.23346 3.25318 3.28289 3.32385 3.34281 3.34731 3.36643 3.37460 3.38837 3.39947 3.41051 3.43899 3.45933 3.46399 3.50793 3.52296 3.53481 3.55913 3.56261 3.59511 3.60483 3.64805 3.71268 3.72988 3.76017 3.77207 3.79822 3.81311 3.82445 3.84306 3.87485 3.90096 3.91940 3.93347 3.94054 3.97699 4.02229 4.03940 4.05005 4.05643 4.06538 4.08988 4.11207 4.12091 4.14816 4.15620 4.16381 4.20523 4.21013 4.29672 4.35556 4.58362 4.65541 4.82747 4.85583 4.95071 5.03038 5.10321 5.12075 5.13377 5.15042 5.25811 5.35608 5.39300 5.46712 5.47773 5.62413 5.84066 5.85144 5.88758 9.77634 23.56246 23.63790 23.79042 23.85705 23.88532 23.91130 23.91451 23.93288 23.94728 23.95897 23.97685 23.99342 24.02228 24.07479 24.08347 24.10107 24.16069 24.17632 24.19400 25.83243 26.12881 26.61361 35.54041 35.55066 35.60927 49.92175 49.93825 49.97100 50.04032 215.76787 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 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C 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 0.377603 -0.093490 0.231203 -0.113600 -0.272200 0.582529 -0.338722 -0.265579 0.203725 -0.048731 -0.448589 0.062785 -0.077689 -0.163070 -1.059918 -0.408925 -0.172517 -0.028596 -0.146141 0.500380 -0.011679 0.110590 -0.686615 -0.892547 0.918492 -0.365720 -0.118467 0.157674 0.214202 0.128010 0.141374 0.125152 0.128355 0.130072 0.129965 0.149714 0.123605 0.151674 0.153076 0.159356 0.188571 0.161059 0.164467 0.155600 0.163564 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C 0.377603 -0.093490 0.231203 -0.113600 -0.272200 0.582529 -0.338722 -0.265579 0.203725 -0.048731 -0.076713 0.190795 0.063685 -0.163070 -1.059918 -0.283773 -0.044163 0.101476 -0.016176 0.650094 0.111926 0.110590 -0.534941 -0.739472 0.918492 0.143267 0.365164 -0.00000 -8.03530399e-01 -3.26152037e-01 -1.44648650e-02 3.01747427e+02 -3.63142733e+01 2.98069152e+02 -2.32046470e+01 -4.43134492e+00 2.24348773e+02 -0.0014 -0.0008 -0.0007 1.7944 2.1395 3.1765 13.6247 22.6922 30.1682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6130 22.6898 30.1672 47.3162 51.9764 70.4317 80.0047 80.9366 90.7768 94.7616 110.9244 126.5604 140.5993 156.1506 165.7248 194.3508 200.4354 235.8454 261.2896 277.0494 284.8132 303.2947 310.8871 327.5018 362.6497 372.5584 376.9727 424.3098 437.3085 455.8835 464.5049 492.8915 510.5132 529.0033 530.3183 555.8647 607.4820 612.6297 627.1739 645.1179 666.3648 699.4059 711.8777 720.0543 748.5123 756.6525 762.2581 765.4749 775.6513 798.9857 825.4188 827.5820 846.7188 859.5184 884.3792 921.8648 954.5835 957.6903 968.3890 980.0147 990.1769 997.0913 1000.1476 1018.2674 1028.8001 1046.1147 1060.1730 1070.0181 1074.8865 1087.4810 1105.6883 1117.6866 1139.3944 1145.2111 1176.4028 1177.3016 1193.3066 1208.2790 1211.9903 1214.8100 1216.5957 1249.6066 1262.2929 1288.6071 1295.2306 1309.3331 1319.0776 1333.5457 1339.0024 1375.4674 1399.7378 1414.4264 1425.8340 1452.8595 1461.7760 1473.9545 1475.7446 1477.0427 1483.9744 1485.4864 1501.0142 1503.7367 1507.8805 1523.9439 1532.8740 1582.0919 1617.8996 1622.6319 1637.6538 1644.6229 1755.5452 3019.6421 3044.6731 3083.4055 3100.1847 3117.8364 3132.1899 3132.4831 3151.9118 3165.3238 3179.3541 3186.4272 3190.7309 3195.2293 3203.4886 3203.9770 3218.4250 3254.4295 3273.0690 6.2513 6.6834 5.2046 5.4772 5.0615 5.2191 4.6567 4.3438 3.6951 3.9112 2.0411 4.2684 3.9530 2.9374 2.9647 6.2868 1.1276 4.0992 5.2955 4.9716 9.3609 4.9334 4.1504 4.8634 5.4816 5.6326 6.1481 3.0746 4.4590 4.5210 3.3559 4.7331 7.1158 4.1460 3.4105 4.6175 5.1401 5.3373 5.4222 6.8862 5.8637 4.4441 3.2327 3.9547 2.6454 1.6781 4.6239 9.9851 1.7472 4.6020 4.8202 1.2880 1.4993 1.3789 1.3667 6.3294 6.3438 1.3300 1.4619 1.3559 4.4491 5.9940 1.3161 2.4632 3.6913 2.1061 5.8421 2.3047 2.1895 3.1555 2.5256 4.6767 1.3703 2.2248 1.2713 1.2847 1.1239 1.1475 1.5599 1.5367 2.2117 1.9798 4.0921 2.5451 1.6442 1.5287 2.5986 4.5609 2.1742 4.3954 1.5458 5.4818 3.4757 3.3266 1.1449 1.2183 1.2750 1.1509 1.0450 1.9205 1.0648 1.0738 2.9338 2.4396 2.8931 5.8707 7.2427 6.3903 5.6966 5.8482 11.2453 1.0307 1.0298 1.0580 1.1048 1.1072 1.1080 1.1062 1.1064 1.0862 1.0906 1.0888 1.0949 1.0904 1.0944 1.0950 1.0936 1.0921 1.1057 0.0007 0.0020 0.0028 0.0072 0.0081 0.0153 0.0176 0.0168 0.0179 0.0207 0.0148 0.0403 0.0460 0.0422 0.0480 0.1399 0.0267 0.1343 0.2130 0.2248 0.4474 0.2674 0.2363 0.3073 0.4247 0.4606 0.5148 0.3261 0.5024 0.5536 0.4266 0.6775 1.0927 0.6836 0.5651 0.8406 1.1176 1.1802 1.2566 1.6885 1.5341 1.2808 0.9652 1.2081 0.8733 0.5660 1.5829 3.4472 0.6193 1.7309 1.9349 0.5197 0.6333 0.6002 0.6298 3.1692 3.4059 0.7187 0.8077 0.7672 2.5701 3.5110 0.7757 1.5048 2.3019 1.3579 3.8688 1.5547 1.4905 2.1986 1.8192 3.4422 1.0481 1.7191 1.0366 1.0492 0.9429 0.9871 1.3500 1.3362 1.9287 1.8214 3.8417 2.4899 1.6252 1.5441 2.6640 4.7787 2.2967 4.8994 1.7844 6.4615 4.1633 4.1371 1.4414 1.5595 1.6360 1.4794 1.3559 2.4969 1.4135 1.4306 3.9302 3.3382 4.0052 8.6577 11.1700 9.9131 9.0015 9.3198 20.4195 5.5372 5.6248 5.9263 6.2565 6.3415 6.4044 6.3951 6.4759 6.4120 6.4949 6.5135 6.5674 6.5590 6.6174 6.6227 6.6739 6.8149 6.9789 0.1359 0.1811 0.7061 0.7834 1.4049 2.6735 2.0081 2.2381 3.2039 0.1335 2.0574 0.8234 2.2769 0.6772 1.9964 4.5831 0.5678 1.4971 4.6828 0.4431 0.5131 9.7614 3.2980 1.5770 2.9264 17.7232 19.8297 0.8584 2.8058 4.7759 29.9380 8.1925 34.3252 1.6757 12.2116 9.9302 4.0703 0.4927 2.5710 0.5334 5.6757 1.8783 3.3288 1.6547 17.1912 48.5684 16.7930 26.2513 59.8501 4.6760 1.7393 5.6095 49.9530 3.8955 1.6986 7.1252 71.5735 0.5951 2.3452 3.2905 21.2996 62.0139 0.3555 17.9869 13.9528 70.3102 56.2437 32.2998 54.0690 7.1219 61.2112 123.8871 4.9086 12.1529 1.3059 0.4873 1.0810 2.7531 58.4718 2.0799 3.8082 56.8129 93.9056 11.0883 54.6983 25.7010 0.2735 3.1732 4.4170 548.6962 133.0456 68.1578 4.1471 30.1694 4.2187 23.6680 66.2157 2.4887 7.7828 69.2224 8.4188 13.4515 187.5086 24.7840 146.3252 350.6094 4.7869 1.2310 12.7846 3.2637 290.5203 40.5728 43.7070 14.5060 15.6254 18.7460 4.4541 9.2198 13.4560 1.7847 11.3567 4.2392 12.0486 1.0541 3.6314 1.1752 0.1949 0.0007 0.1432 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4137,-1.3021,-2.9967;1.5445,-.7354,2.8164;1.5665,1.2298,-2.074;3.4959,-.4023,-2.4407;4.3996,.0228,-.4018;-1.6536,-1.0305,1.6029;2.3682,.8909,-.978;-.3156,-.8501,1.3811;2.1891,1.1865,1.4542;2.2103,1.7321,.1654;2.3491,-.2957,1.7009;2.0172,2.0544,2.5371;2.0283,3.1035,-.0344;.2261,-.8741,2.5889;-2.5508,-1.0909,.5148;1.8381,3.4194,2.3459;1.8365,3.9451,1.0533;-1.9279,-1.1717,2.9326;-.7375,-1.0722,3.6109;-2.1121,-1.5826,-.7175;-3.871,-.6583,.6614;3.5155,.1649,-1.2206;-2.9873,-1.6422,-1.7954;-4.7539,-.7346,-.4114;-4.3051,-1.2222,-1.6347;.3758,.4249,-2.0681;4.6472,-1.2104,-2.7461;2.0921,-.8731,.8132;3.3748,-.5316,1.981;1.9967,1.6363,3.5365;2.0273,3.4881,-1.046;1.6963,4.0711,3.2005;1.6948,5.0077,.8935;-2.9291,-1.3562,3.2858;-.5653,-1.1417,4.6712;-1.0885,-1.9158,-.8174;-4.2076,-.2393,1.6014;-2.6529,-2.0232,-2.7518;-5.7767,-.3976,-.3036;.6285,-.6203,-2.2688;-.1416,.5073,-1.1099;-.2436,.8217,-2.8727;5.5587,-.6125,-2.7012;4.4788,-1.5755,-3.757;4.7297,-2.0423,-2.0446; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraclostrobin/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyraclostrobin CONF86 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 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 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 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 0 0 2 2 2 0 0 0 0 0 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 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 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 737 A 710 A 710 1133 737 101 101 2600.2161635858 45 45 45 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 -0.0502248063 0.000000 9.084690 0.000000 7.482390 5.270570 0.000000 8.972177 5.617436 2.553535 0.000000 10.236731 4.368400 3.504187 2.270371 0.000000 5.947166 3.433371 5.384989 6.577415 6.462942 0.000000 8.333214 4.209607 1.399540 2.254677 2.283039 5.150488 0.000000 6.735039 2.352325 4.450420 5.416059 5.116013 1.368235 3.974788 0.000000 9.154615 2.442287 3.582977 4.404746 3.112043 4.438884 2.456610 3.229013 0.000000 8.793892 3.682358 2.383701 3.605597 2.834825 4.962730 1.428301 3.811319 1.399667 0.000000 9.129216 1.443993 4.146028 4.298694 2.954139 4.070827 2.929986 2.740511 1.511091 2.547371 0.000000 9.854354 2.843278 4.705939 5.744602 4.294198 4.885085 3.719281 3.900545 1.398427 2.401273 2.516446 0.000000 9.141614 4.806052 2.807852 4.498263 3.904871 5.772977 2.429265 4.809196 2.432401 1.397709 3.829963 2.777322 0.000000 7.949212 1.345135 5.288288 6.017547 5.212187 2.128363 4.519564 1.323926 3.063808 4.074655 2.372872 3.433138 5.094172 0.000000 4.535634 4.711219 5.388872 6.765435 7.098469 1.411556 5.509261 2.409261 5.341854 5.546155 5.103759 5.903286 6.233986 3.472728 0.000000 10.169858 4.191697 4.940064 6.345516 5.064382 5.704922 4.209863 4.878347 2.429931 2.782096 3.805230 1.389989 2.408718 4.592579 6.554252 0.000000 9.823522 5.010057 4.150432 5.819077 4.906210 6.102391 3.706356 5.266177 2.809799 2.413558 4.320492 2.410215 1.388629 5.308056 6.700666 1.395374 0.000000 6.879340 3.501721 6.560885 7.673478 7.251405 1.365072 6.164727 2.260618 4.969592 5.763244 4.536298 5.111537 6.536999 2.201473 2.498085 5.967044 6.624485 0.000000 8.098178 2.439729 6.551775 7.415603 6.609836 2.207484 5.878481 2.280174 4.279947 5.331519 3.711909 4.303100 6.194684 1.418481 3.588035 5.329987 6.191895 1.373702 0.000000 4.021760 5.155304 4.825170 5.984302 6.714106 2.428810 5.124339 2.857966 5.557366 5.518208 5.235180 6.393052 6.290408 4.111105 1.397414 7.071701 7.020144 3.677788 4.569956 0.000000 4.021959 5.829120 6.372928 7.997456 8.366432 2.437599 6.634367 3.632616 6.384110 6.553090 6.316841 6.748921 7.031164 4.533004 1.397010 7.215224 7.343022 3.032800 4.323190 2.418557 0.000000 9.221582 4.581787 2.379220 1.345597 1.213400 6.010063 1.379242 4.740914 3.155547 2.465936 3.179254 4.464953 3.500568 5.139279 6.433374 5.111359 4.720155 6.976167 6.554495 5.914099 7.666805 0.000000 2.728858 6.529035 5.391021 6.632103 7.699359 3.701495 5.980407 4.225548 6.734681 6.499699 6.520278 7.581549 7.125922 5.489767 2.414837 8.127402 7.912101 4.868040 5.883354 1.389737 2.790115 6.773597 0.000000 2.727912 7.077397 6.824318 8.502213 9.184804 3.709016 7.327159 4.788023 7.441536 7.410689 7.423465 7.894291 7.802030 5.815631 2.416323 8.265172 8.214479 4.399981 5.694237 2.791451 1.391448 8.357451 2.420825 0.000000 1.758007 7.366664 6.378162 7.885218 8.879274 4.189164 7.030534 5.014936 7.584016 7.376931 7.500877 8.252939 7.834809 6.204152 2.777629 8.667662 8.464308 5.149190 6.345577 2.404267 2.403816 7.953402 1.392452 1.391310 0.000000 6.112622 5.154656 1.437224 3.249297 4.373661 4.439922 2.318351 3.741724 4.034122 3.172181 4.314887 5.153345 3.747145 4.837066 4.187360 5.530684 4.926254 5.732681 5.977555 3.470472 5.163218 3.262399 3.956995 5.513924 4.981124 0.000000 10.064480 6.387021 3.987056 1.439381 2.660483 7.658127 3.568710 6.464766 5.424920 4.803534 5.088571 6.744518 5.728977 6.937024 7.903112 7.433392 6.993922 8.688076 8.332191 7.066982 9.191088 2.345064 7.705554 9.698393 9.021029 4.623718 0.000000 8.428400 2.081243 3.610365 3.574915 2.757413 3.831326 2.529124 2.473894 2.159205 2.687195 1.089656 3.398190 4.066425 2.575899 4.657599 4.565064 4.830957 4.554348 3.984111 4.530118 5.968959 2.690712 5.761651 6.956111 6.858476 3.596186 4.394451 0.000000 10.129671 2.022251 4.776524 4.425177 2.652333 5.067281 3.433979 3.752413 2.152917 3.126737 1.089088 2.973136 4.368989 3.225165 6.129889 4.255014 4.823622 5.425400 4.456469 6.204250 7.366133 3.279472 7.481354 8.475930 8.516530 5.128701 4.942180 1.767936 0.000000 10.306874 2.519527 5.641625 6.490746 4.887423 4.916859 4.590648 4.021771 2.138994 3.379151 2.688205 1.083437 3.860642 3.214809 6.103090 2.149902 3.394405 4.863359 3.849355 6.733480 6.925428 5.205930 8.001076 8.171752 8.638544 5.958642 7.389176 3.704383 3.003089 0.000000 9.062082 5.743646 2.523770 4.386073 4.248649 6.401870 2.620402 5.495477 3.402149 2.141157 4.686837 3.859334 1.082245 5.956979 6.660518 3.397851 2.156913 7.292966 7.080054 6.554032 7.409328 3.645438 7.213053 8.013682 7.914086 3.627026 5.641853 4.741467 5.209230 4.942556 0.000000 10.854950 4.824262 5.992523 7.421096 6.055782 6.308812 5.293851 5.619305 3.407884 3.866073 4.663106 2.147172 3.392772 5.195252 7.203966 1.083999 2.155379 6.379198 5.704921 7.862521 7.733672 6.173668 8.918335 8.817356 9.349579 6.541848 8.483168 5.504667 5.048708 2.476189 4.299015 0.000000 10.270276 6.058387 4.805762 6.605243 5.817468 6.940841 4.572114 6.212377 3.893696 3.394907 5.404343 3.395295 2.144400 6.295004 7.440508 2.157047 1.083918 7.447643 7.089855 7.779466 7.945783 5.589062 8.565801 8.732814 9.011173 5.613574 7.786431 5.894820 5.889741 4.294541 2.486187 2.489863 0.000000 6.756289 4.540810 7.458280 8.659262 8.319221 2.136625 7.161727 3.273294 6.001311 6.759297 5.612144 6.054556 7.449041 3.266958 2.809306 6.812901 7.469780 1.077516 2.233669 4.092107 2.874422 8.009627 5.089617 4.169667 5.111109 6.539043 9.685355 5.617800 6.490143 5.768960 8.172985 7.131416 8.222072 0.000000 9.073642 2.838478 7.461059 8.223094 7.193180 3.257546 6.682113 3.312476 4.832872 6.022079 4.246501 4.630166 6.847731 2.243666 4.606601 5.655738 6.688276 2.209168 1.076519 5.623634 5.219259 7.285197 6.923419 6.598751 7.331960 6.982721 9.066013 4.692380 4.809850 3.945748 7.800229 5.869567 7.562737 2.748214 0.000000 4.881951 4.640136 4.303886 5.093403 5.835303 2.638308 4.455580 2.562490 5.052429 5.015577 4.558932 6.054787 5.959954 3.796853 2.143192 6.858302 6.812130 3.914181 4.521502 1.081024 3.392652 5.068433 2.153247 3.872352 3.390471 3.031126 6.092355 3.723273 5.446889 6.410312 6.242074 7.729282 7.655653 4.531781 5.567570 0.000000 4.871115 5.899920 7.000530 8.701044 8.841072 2.673690 7.153381 3.945765 6.555286 6.865710 6.557697 6.699530 7.261975 4.586397 2.156594 7.105650 7.371530 2.799665 4.095483 3.401899 1.082856 8.232420 3.872438 2.143668 3.383532 5.908794 9.912182 6.380375 7.597513 6.764240 7.731496 7.482797 7.929038 2.391490 4.848099 4.288299 0.000000 2.863984 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10.564468 9.939959 5.323439 1.090989 4.943316 5.167086 7.526873 5.659105 8.466651 7.709636 10.413461 9.598797 7.030880 10.678558 8.331988 11.588164 4.949155 6.023253 5.979360 0.000000 9.925427 7.247468 4.379862 2.018726 3.717377 8.162850 4.273272 7.064878 6.326763 5.610001 5.996834 7.671513 6.461844 7.671285 8.240030 8.316779 7.784494 9.271510 9.041493 7.257988 9.491176 3.223402 7.719714 9.856119 9.043505 4.867083 1.087959 5.203533 5.935761 8.346965 6.245005 9.382618 8.527424 10.223819 9.831938 6.304961 10.293249 7.216024 10.885228 4.237003 5.717805 5.369308 1.791189 0.000000 10.214908 5.956747 4.551201 2.090197 2.659478 7.421267 3.913885 6.213858 5.396423 5.047596 4.769314 6.718121 6.149608 6.566371 7.775717 7.580844 7.336029 8.357965 7.925637 6.984495 9.121993 2.650501 7.731377 9.711717 9.081223 5.004451 1.091392 4.060925 4.508135 7.221510 6.235909 8.607370 8.218685 9.356372 8.599483 5.947653 9.819356 7.416413 10.775969 4.346599 5.577141 5.798520 1.778444 1.792609 0.000000 C19H18ClN3O4 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 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0147,1.953,.7203;1.6523,-2.3432,-1.5801;1.4538,2.1826,1.1137;2.7347,3.1249,-.8843;4.0419,1.2778,-1.0686;-1.6449,-1.7817,-.8046;2.288,1.321,.3924;-.3673,-1.3144,-.9505;2.6008,-1.1141,.3052;2.5712,.0784,1.0374;2.358,-1.1466,-1.1859;2.8687,-2.3039,.9895;2.7686,.074,2.4211;.3323,-2.3748,-1.3231;-2.6847,-.9002,-.4381;3.0684,-2.3153,2.3651;3.0107,-1.1214,3.0849;-1.7287,-3.1134,-1.0928;-.4677,-3.5413,-1.43;-2.6154,.4448,-.8108;-3.7784,-1.3631,.2976;3.1173,1.8764,-.5595;-3.6326,1.3208,-.4512;-4.8069,-.4917,.6425;-4.7254,.8462,.2696;.0972,2.0286,.6648;3.5336,3.7519,-1.9043;1.8026,-.2684,-1.5141;3.301,-1.1817,-1.7296;2.8894,-3.23,.4277;2.7159,1.0116,2.9591;3.2643,-3.2515,2.8752;3.1622,-1.1201,4.1582;-2.6688,-3.6392,-1.0626;-.1535,-4.5285,-1.7226;-1.7646,.79,-1.3814;-3.8202,-2.3947,.624;-3.5843,2.3633,-.7382;-5.6546,-.8448,1.2152;-.0032,2.3983,-.3598;-.2107,.9822,.7167;-.5011,2.6375,1.343;4.5747,3.8239,-1.5864;3.1038,4.743,-2.0336;3.4818,3.1849,-2.8355; 0.2333603 0.1095177 0.0913499 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= 710 RedAO= T EigKep= 1.22D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 6.31D-07 NBFU= 708 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= 732 732 732 732 732 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.52623668707 -1660.52623669 1 1.654650473038e+03 -9.094190790328e+03 3.178848141823e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773767501 LenY= 3773223595 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. PT1153.600S 2022-05-12T00:07:07.000 -101.56290 -19.17787 -19.17369 -19.16227 -19.10662 -14.40920 -14.40053 -14.33594 -10.32968 -10.26098 -10.25118 -10.24514 -10.23037 -10.23016 -10.22559 -10.22458 -10.21835 -10.20624 -10.20568 -10.20490 -10.20104 -10.19226 -10.18109 -10.18037 -10.17969 -10.17933 -10.17825 -9.47745 -7.24205 -7.23226 -7.23196 -1.13530 -1.09258 -1.09213 -1.05711 -1.02905 -0.91312 -0.90737 -0.87798 -0.85559 -0.83176 -0.80672 -0.78253 -0.78073 -0.76670 -0.74048 -0.72743 -0.70320 -0.69354 -0.65562 -0.64176 -0.63401 -0.61754 -0.60765 -0.58121 -0.57276 -0.56791 -0.55733 -0.54035 -0.52627 -0.51111 -0.50509 -0.50020 -0.49153 -0.48134 -0.47918 -0.47217 -0.46949 -0.46773 -0.45739 -0.45409 -0.45161 -0.44737 -0.44519 -0.43915 -0.43323 -0.41972 -0.41379 -0.41297 -0.40265 -0.39161 -0.38868 -0.38005 -0.37696 -0.37185 -0.36456 -0.35844 -0.34881 -0.34020 -0.32670 -0.31788 -0.31534 -0.30788 -0.29361 -0.28684 -0.28294 -0.28041 -0.26682 -0.25705 -0.23980 -0.22771 -0.04881 -0.04273 -0.02686 -0.02180 -0.00981 0.00055 0.00480 0.00594 0.00824 0.01138 0.01761 0.02168 0.02761 0.03087 0.03215 0.03305 0.03656 0.04090 0.04348 0.04801 0.04888 0.05196 0.05399 0.05877 0.06247 0.06580 0.06759 0.07202 0.07439 0.07885 0.08101 0.08403 0.08848 0.09209 0.09325 0.09615 0.10099 0.10654 0.10909 0.11201 0.11317 0.11664 0.11804 0.12365 0.12534 0.12816 0.12926 0.13079 0.13260 0.13862 0.14136 0.14173 0.14312 0.14869 0.14939 0.15133 0.15471 0.15662 0.15845 0.16260 0.16455 0.16752 0.16937 0.17610 0.17725 0.17845 0.18140 0.18233 0.18548 0.18736 0.19008 0.19106 0.19324 0.19524 0.19659 0.19999 0.20243 0.20579 0.20733 0.20931 0.21205 0.21312 0.21701 0.21849 0.21932 0.22009 0.22314 0.22535 0.22841 0.23178 0.23405 0.24136 0.24200 0.24234 0.24545 0.24760 0.25241 0.25400 0.25512 0.25929 0.26046 0.26306 0.27103 0.27357 0.27481 0.27609 0.28021 0.28326 0.28620 0.28717 0.28974 0.29255 0.29701 0.29810 0.30118 0.30671 0.31084 0.31365 0.31707 0.32273 0.32456 0.32554 0.33042 0.33485 0.33566 0.33845 0.34460 0.34588 0.35002 0.35188 0.35587 0.35819 0.36148 0.36569 0.37159 0.37210 0.37729 0.37875 0.38361 0.38688 0.38934 0.39610 0.40333 0.40437 0.41327 0.41829 0.42711 0.43010 0.44006 0.44075 0.44729 0.45035 0.45473 0.46122 0.46491 0.47043 0.47694 0.48468 0.48757 0.49149 0.49420 0.50343 0.50631 0.51695 0.51717 0.52129 0.52810 0.53249 0.54170 0.54375 0.55464 0.55531 0.56409 0.56929 0.57240 0.57609 0.58265 0.58526 0.59086 0.59490 0.59689 0.60602 0.61252 0.61356 0.61975 0.62929 0.63136 0.63215 0.63609 0.64360 0.64893 0.65767 0.66486 0.66966 0.67117 0.68007 0.68039 0.68246 0.68619 0.69321 0.69431 0.69992 0.70438 0.70995 0.71338 0.71745 0.72089 0.72123 0.72708 0.73008 0.73925 0.74013 0.74492 0.75013 0.75421 0.76323 0.76581 0.77148 0.77358 0.78068 0.78678 0.79342 0.79929 0.80850 0.81122 0.81686 0.82696 0.83066 0.83377 0.83951 0.84644 0.85274 0.85397 0.85976 0.86587 0.86784 0.87432 0.88252 0.89571 0.89773 0.90010 0.90742 0.91546 0.92155 0.92358 0.93551 0.94526 0.94945 0.95458 0.95996 0.96662 0.97505 0.98533 0.98880 0.99740 1.00034 1.01109 1.01796 1.02510 1.02899 1.03861 1.04025 1.04286 1.05156 1.05314 1.05813 1.06400 1.06866 1.07992 1.09279 1.09782 1.10450 1.10567 1.11475 1.11580 1.12075 1.13687 1.14145 1.14690 1.15396 1.16740 1.17269 1.19117 1.19847 1.20257 1.20834 1.21563 1.22672 1.23641 1.23871 1.24503 1.26437 1.26886 1.27402 1.28443 1.30511 1.31128 1.31731 1.33919 1.34331 1.34915 1.36054 1.38426 1.38544 1.40142 1.40487 1.42320 1.43965 1.44122 1.45428 1.46089 1.46907 1.47387 1.48679 1.49105 1.49758 1.49847 1.50694 1.51375 1.51974 1.52957 1.54242 1.54745 1.55380 1.55513 1.56328 1.57373 1.58217 1.58848 1.59108 1.59364 1.59868 1.60376 1.60714 1.61276 1.62007 1.62853 1.63357 1.65137 1.65654 1.66291 1.68337 1.68592 1.68817 1.69710 1.70264 1.70982 1.71230 1.71725 1.73308 1.74008 1.75446 1.75860 1.76803 1.77055 1.77409 1.78093 1.78600 1.79313 1.80555 1.80718 1.82708 1.84169 1.84492 1.85598 1.86054 1.86945 1.88450 1.89351 1.89533 1.90239 1.90607 1.91171 1.91481 1.92955 1.92993 1.93931 1.94880 1.95480 1.96016 1.96241 1.97140 1.97652 1.99284 2.00390 2.00912 2.01237 2.02492 2.02960 2.04206 2.04369 2.04869 2.05579 2.06020 2.06743 2.07479 2.08883 2.10907 2.10928 2.12269 2.12478 2.14184 2.14699 2.17726 2.18549 2.18844 2.19303 2.21486 2.22743 2.24835 2.25705 2.27052 2.27965 2.28448 2.30346 2.31482 2.33744 2.36020 2.38176 2.39666 2.40164 2.40729 2.40966 2.42494 2.42765 2.45425 2.46262 2.47595 2.48201 2.49237 2.50313 2.51424 2.53197 2.53568 2.54071 2.54465 2.55266 2.56005 2.56320 2.59214 2.59553 2.60928 2.61494 2.62480 2.63408 2.64278 2.64899 2.66200 2.66739 2.67790 2.68387 2.69790 2.70747 2.71129 2.72101 2.73144 2.73714 2.74075 2.74815 2.75342 2.76372 2.76838 2.77928 2.79156 2.79449 2.80155 2.80724 2.81880 2.82011 2.82722 2.84212 2.85240 2.85944 2.86546 2.87488 2.87717 2.87972 2.88925 2.89266 2.90180 2.91186 2.91723 2.93125 2.94235 2.95855 2.96800 2.97218 3.00596 3.02191 3.02432 3.04135 3.05433 3.06774 3.07422 3.09084 3.09901 3.11282 3.11834 3.13684 3.15621 3.17438 3.18643 3.19473 3.20208 3.21311 3.22304 3.23346 3.25318 3.28289 3.32385 3.34281 3.34731 3.36643 3.37460 3.38837 3.39947 3.41051 3.43899 3.45933 3.46399 3.50793 3.52296 3.53481 3.55913 3.56261 3.59511 3.60483 3.64805 3.71268 3.72988 3.76017 3.77207 3.79822 3.81311 3.82445 3.84306 3.87485 3.90096 3.91940 3.93347 3.94054 3.97699 4.02229 4.03940 4.05005 4.05643 4.06538 4.08988 4.11207 4.12091 4.14816 4.15620 4.16381 4.20523 4.21013 4.29672 4.35556 4.58362 4.65541 4.82747 4.85583 4.95071 5.03038 5.10321 5.12075 5.13377 5.15042 5.25811 5.35608 5.39300 5.46712 5.47773 5.62413 5.84066 5.85144 5.88758 9.77634 23.56246 23.63790 23.79042 23.85705 23.88532 23.91130 23.91451 23.93288 23.94728 23.95897 23.97685 23.99342 24.02228 24.07479 24.08347 24.10107 24.16069 24.17632 24.19400 25.83243 26.12881 26.61361 35.54041 35.55066 35.60927 49.92175 49.93825 49.97100 50.04032 215.76787 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 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C 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 0.377603 -0.093490 0.231203 -0.113600 -0.272200 0.582529 -0.338722 -0.265579 0.203725 -0.048731 -0.448589 0.062785 -0.077689 -0.163070 -1.059918 -0.408925 -0.172517 -0.028596 -0.146141 0.500380 -0.011679 0.110589 -0.686615 -0.892547 0.918491 -0.365720 -0.118468 0.157674 0.214202 0.128010 0.141374 0.125152 0.128355 0.130072 0.129965 0.149714 0.123605 0.151674 0.153076 0.159356 0.188571 0.161059 0.164467 0.155600 0.163564 -0.00000 -2.0424 -0.8290 -0.0368 2.2045 -175.3994 -147.6510 -160.3201 11.9227 1.1258 -8.8691 -14.2759 13.4725 0.8034 11.9227 1.1258 -8.8691 2.9796 20.3040 9.8381 18.6930 -26.0920 9.7405 32.0390 22.8294 -30.7012 -18.2214 -10726.6366 -3772.4807 -1768.0294 352.8892 -116.3081 185.4597 -81.7910 -11.2488 -62.1004 -2158.5449 -1952.0391 -934.5058 -105.9670 -64.5265 35.1616 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 APULGAR 2022-05-12T00:00:00.000 0 Wavefunction pyraclostrobin CONF86 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.5262367 RMSD=6.411e-09 Dipole=-0.8199127,-0.2104615,0.1889326 Quadrupole=-5.2608156,1.0955596,4.165256,-4.5719057,-13.0489443,3.8903792 PG=C01 [X(C19H18Cl1N3O4)] 0 -5.4137215302 -1.3021282163 -2.9967484147 0 1.5445448095 -0.7354159317 2.8164226041 0 1.5665483665 1.2297805536 -2.074019597 0 3.4958847767 -0.4023276268 -2.4406598583 0 4.3995930072 0.0228369678 -0.401755111 0 -1.6536267093 -1.0305084737 1.6028918281 0 2.3681638792 0.8908905202 -0.9779908183 0 -0.3155938404 -0.8501135839 1.3810959606 0 2.1891076897 1.1864653471 1.4541908224 0 2.2103410469 1.7321333024 0.1654456318 0 2.3491400717 -0.2957381207 1.7008837184 0 2.0171778172 2.0543605371 2.5371474123 0 2.0283428766 3.1034592217 -0.0343861459 0 0.2260595742 -0.8740614878 2.5889113379 0 -2.5507887691 -1.0908852905 0.5147991134 0 1.8380833775 3.4194354275 2.3459257009 0 1.8364639499 3.9450759074 1.0533434309 0 -1.9279483869 -1.1716847712 2.9326430383 0 -0.73749245 -1.0722355034 3.610861881 0 -2.1120894847 -1.5826319986 -0.717472343 0 -3.8710217813 -0.6582834661 0.6613518658 0 3.515487929 0.1648799524 -1.2206090922 0 -2.9872545024 -1.6422139242 -1.7953893708 0 -4.7539245614 -0.7345591124 -0.41139841 0 -4.3050779299 -1.222152733 -1.6347271377 0 0.3758315902 0.4249377829 -2.0680594013 0 4.647219462 -1.2103759897 -2.7461182664 0 2.0921355608 -0.873132194 0.8132374888 0 3.3748359015 -0.5315574007 1.9809728786 0 1.9966896999 1.6363150757 3.5364742658 0 2.0273176347 3.4881410917 -1.0459559449 0 1.6963063541 4.0711408555 3.2004630249 0 1.6947549024 5.00773126 0.8934703135 0 -2.9290731861 -1.3561669374 3.2858503101 0 -0.5653157215 -1.1416954294 4.6712500176 0 -1.0885500407 -1.9158016602 -0.8173585721 0 -4.2075595614 -0.2392792634 1.6014341111 0 -2.6528529131 -2.0232398395 -2.7517836492 0 -5.7767063885 -0.3975800278 -0.3036404027 0 0.6284582632 -0.6203162634 -2.2687713561 0 -0.1416243726 0.5073187859 -1.1099409971 0 -0.2436013023 0.8217244317 -2.8727319436 0 5.5586759871 -0.6124718134 -2.7012357753 0 4.4787664646 -1.5755053641 -3.7570380788 0 4.7297396266 -2.0423411684 -2.0445770663 Gaussian 16 12-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18ClN3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4137,-1.3021,-2.9967;1.5445,-.7354,2.8164;1.5665,1.2298,-2.074;3.4959,-.4023,-2.4407;4.3996,.0228,-.4018;-1.6536,-1.0305,1.6029;2.3682,.8909,-.978;-.3156,-.8501,1.3811;2.1891,1.1865,1.4542;2.2103,1.7321,.1654;2.3491,-.2957,1.7009;2.0172,2.0544,2.5371;2.0283,3.1035,-.0344;.2261,-.8741,2.5889;-2.5508,-1.0909,.5148;1.8381,3.4194,2.3459;1.8365,3.9451,1.0533;-1.9279,-1.1717,2.9326;-.7375,-1.0722,3.6109;-2.1121,-1.5826,-.7175;-3.871,-.6583,.6614;3.5155,.1649,-1.2206;-2.9873,-1.6422,-1.7954;-4.7539,-.7346,-.4114;-4.3051,-1.2222,-1.6347;.3758,.4249,-2.0681;4.6472,-1.2104,-2.7461;2.0921,-.8731,.8132;3.3748,-.5316,1.981;1.9967,1.6363,3.5365;2.0273,3.4881,-1.046;1.6963,4.0711,3.2005;1.6948,5.0077,.8935;-2.9291,-1.3562,3.2858;-.5653,-1.1417,4.6712;-1.0885,-1.9158,-.8174;-4.2076,-.2393,1.6014;-2.6529,-2.0232,-2.7518;-5.7767,-.3976,-.3036;.6285,-.6203,-2.2688;-.1416,.5073,-1.1099;-.2436,.8217,-2.8727;5.5587,-.6125,-2.7012;4.4788,-1.5755,-3.757;4.7297,-2.0423,-2.0446; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraclostrobin/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyraclostrobin CONF86 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 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 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 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 0 0 2 2 2 0 0 0 0 0 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 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 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 737 A 710 A 710 1133 737 101 101 2600.2161635858 45 45 45 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 -0.0502248063 0.000000 9.084690 0.000000 7.482390 5.270570 0.000000 8.972177 5.617436 2.553535 0.000000 10.236731 4.368400 3.504187 2.270371 0.000000 5.947166 3.433371 5.384989 6.577415 6.462942 0.000000 8.333214 4.209607 1.399540 2.254677 2.283039 5.150488 0.000000 6.735039 2.352325 4.450420 5.416059 5.116013 1.368235 3.974788 0.000000 9.154615 2.442287 3.582977 4.404746 3.112043 4.438884 2.456610 3.229013 0.000000 8.793892 3.682358 2.383701 3.605597 2.834825 4.962730 1.428301 3.811319 1.399667 0.000000 9.129216 1.443993 4.146028 4.298694 2.954139 4.070827 2.929986 2.740511 1.511091 2.547371 0.000000 9.854354 2.843278 4.705939 5.744602 4.294198 4.885085 3.719281 3.900545 1.398427 2.401273 2.516446 0.000000 9.141614 4.806052 2.807852 4.498263 3.904871 5.772977 2.429265 4.809196 2.432401 1.397709 3.829963 2.777322 0.000000 7.949212 1.345135 5.288288 6.017547 5.212187 2.128363 4.519564 1.323926 3.063808 4.074655 2.372872 3.433138 5.094172 0.000000 4.535634 4.711219 5.388872 6.765435 7.098469 1.411556 5.509261 2.409261 5.341854 5.546155 5.103759 5.903286 6.233986 3.472728 0.000000 10.169858 4.191697 4.940064 6.345516 5.064382 5.704922 4.209863 4.878347 2.429931 2.782096 3.805230 1.389989 2.408718 4.592579 6.554252 0.000000 9.823522 5.010057 4.150432 5.819077 4.906210 6.102391 3.706356 5.266177 2.809799 2.413558 4.320492 2.410215 1.388629 5.308056 6.700666 1.395374 0.000000 6.879340 3.501721 6.560885 7.673478 7.251405 1.365072 6.164727 2.260618 4.969592 5.763244 4.536298 5.111537 6.536999 2.201473 2.498085 5.967044 6.624485 0.000000 8.098178 2.439729 6.551775 7.415603 6.609836 2.207484 5.878481 2.280174 4.279947 5.331519 3.711909 4.303100 6.194684 1.418481 3.588035 5.329987 6.191895 1.373702 0.000000 4.021760 5.155304 4.825170 5.984302 6.714106 2.428810 5.124339 2.857966 5.557366 5.518208 5.235180 6.393052 6.290408 4.111105 1.397414 7.071701 7.020144 3.677788 4.569956 0.000000 4.021959 5.829120 6.372928 7.997456 8.366432 2.437599 6.634367 3.632616 6.384110 6.553090 6.316841 6.748921 7.031164 4.533004 1.397010 7.215224 7.343022 3.032800 4.323190 2.418557 0.000000 9.221582 4.581787 2.379220 1.345597 1.213400 6.010063 1.379242 4.740914 3.155547 2.465936 3.179254 4.464953 3.500568 5.139279 6.433374 5.111359 4.720155 6.976167 6.554495 5.914099 7.666805 0.000000 2.728858 6.529035 5.391021 6.632103 7.699359 3.701495 5.980407 4.225548 6.734681 6.499699 6.520278 7.581549 7.125922 5.489767 2.414837 8.127402 7.912101 4.868040 5.883354 1.389737 2.790115 6.773597 0.000000 2.727912 7.077397 6.824318 8.502213 9.184804 3.709016 7.327159 4.788023 7.441536 7.410689 7.423465 7.894291 7.802030 5.815631 2.416323 8.265172 8.214479 4.399981 5.694237 2.791451 1.391448 8.357451 2.420825 0.000000 1.758007 7.366664 6.378162 7.885218 8.879274 4.189164 7.030534 5.014936 7.584016 7.376931 7.500877 8.252939 7.834809 6.204152 2.777629 8.667662 8.464308 5.149190 6.345577 2.404267 2.403816 7.953402 1.392452 1.391310 0.000000 6.112622 5.154656 1.437224 3.249297 4.373661 4.439922 2.318351 3.741724 4.034122 3.172181 4.314887 5.153345 3.747145 4.837066 4.187360 5.530684 4.926254 5.732681 5.977555 3.470472 5.163218 3.262399 3.956995 5.513924 4.981124 0.000000 10.064480 6.387021 3.987056 1.439381 2.660483 7.658127 3.568710 6.464766 5.424920 4.803534 5.088571 6.744518 5.728977 6.937024 7.903112 7.433392 6.993922 8.688076 8.332191 7.066982 9.191088 2.345064 7.705554 9.698393 9.021029 4.623718 0.000000 8.428400 2.081243 3.610365 3.574915 2.757413 3.831326 2.529124 2.473894 2.159205 2.687195 1.089656 3.398190 4.066425 2.575899 4.657599 4.565064 4.830957 4.554348 3.984111 4.530118 5.968959 2.690712 5.761651 6.956111 6.858476 3.596186 4.394451 0.000000 10.129671 2.022251 4.776524 4.425177 2.652333 5.067281 3.433979 3.752413 2.152917 3.126737 1.089088 2.973136 4.368989 3.225165 6.129889 4.255014 4.823622 5.425400 4.456469 6.204250 7.366133 3.279472 7.481354 8.475930 8.516530 5.128701 4.942180 1.767936 0.000000 10.306874 2.519527 5.641625 6.490746 4.887423 4.916859 4.590648 4.021771 2.138994 3.379151 2.688205 1.083437 3.860642 3.214809 6.103090 2.149902 3.394405 4.863359 3.849355 6.733480 6.925428 5.205930 8.001076 8.171752 8.638544 5.958642 7.389176 3.704383 3.003089 0.000000 9.062082 5.743646 2.523770 4.386073 4.248649 6.401870 2.620402 5.495477 3.402149 2.141157 4.686837 3.859334 1.082245 5.956979 6.660518 3.397851 2.156913 7.292966 7.080054 6.554032 7.409328 3.645438 7.213053 8.013682 7.914086 3.627026 5.641853 4.741467 5.209230 4.942556 0.000000 10.854950 4.824262 5.992523 7.421096 6.055782 6.308812 5.293851 5.619305 3.407884 3.866073 4.663106 2.147172 3.392772 5.195252 7.203966 1.083999 2.155379 6.379198 5.704921 7.862521 7.733672 6.173668 8.918335 8.817356 9.349579 6.541848 8.483168 5.504667 5.048708 2.476189 4.299015 0.000000 10.270276 6.058387 4.805762 6.605243 5.817468 6.940841 4.572114 6.212377 3.893696 3.394907 5.404343 3.395295 2.144400 6.295004 7.440508 2.157047 1.083918 7.447643 7.089855 7.779466 7.945783 5.589062 8.565801 8.732814 9.011173 5.613574 7.786431 5.894820 5.889741 4.294541 2.486187 2.489863 0.000000 6.756289 4.540810 7.458280 8.659262 8.319221 2.136625 7.161727 3.273294 6.001311 6.759297 5.612144 6.054556 7.449041 3.266958 2.809306 6.812901 7.469780 1.077516 2.233669 4.092107 2.874422 8.009627 5.089617 4.169667 5.111109 6.539043 9.685355 5.617800 6.490143 5.768960 8.172985 7.131416 8.222072 0.000000 9.073642 2.838478 7.461059 8.223094 7.193180 3.257546 6.682113 3.312476 4.832872 6.022079 4.246501 4.630166 6.847731 2.243666 4.606601 5.655738 6.688276 2.209168 1.076519 5.623634 5.219259 7.285197 6.923419 6.598751 7.331960 6.982721 9.066013 4.692380 4.809850 3.945748 7.800229 5.869567 7.562737 2.748214 0.000000 4.881951 4.640136 4.303886 5.093403 5.835303 2.638308 4.455580 2.562490 5.052429 5.015577 4.558932 6.054787 5.959954 3.796853 2.143192 6.858302 6.812130 3.914181 4.521502 1.081024 3.392652 5.068433 2.153247 3.872352 3.390471 3.031126 6.092355 3.723273 5.446889 6.410312 6.242074 7.729282 7.655653 4.531781 5.567570 0.000000 4.871115 5.899920 7.000530 8.701044 8.841072 2.673690 7.153381 3.945765 6.555286 6.865710 6.557697 6.699530 7.261975 4.586397 2.156594 7.105650 7.371530 2.799665 4.095483 3.401899 1.082856 8.232420 3.872438 2.143668 3.383532 5.908794 9.912182 6.380375 7.597513 6.764240 7.731496 7.482797 7.929038 2.391490 4.848099 4.288299 0.000000 2.863984 7.090949 5.370740 6.366406 7.710127 4.576808 6.070346 4.890777 7.171960 6.801743 6.915956 8.149160 7.455259 6.175093 3.398568 8.705048 8.381751 5.793388 6.712397 2.150577 3.872536 6.721666 1.082449 3.398912 2.149280 3.953983 7.345191 6.045415 7.807505 8.634395 7.428941 9.564826 9.034607 6.080650 7.761209 2.490098 4.954809 0.000000 2.864052 7.965529 7.726962 9.515662 10.185453 4.586420 8.273682 5.732964 8.309835 8.279411 8.370058 8.650244 8.558538 6.680351 3.399568 8.920473 8.869071 5.087800 6.416554 3.873632 2.151932 9.354254 3.399334 1.082243 2.148814 6.453172 10.737065 7.961924 9.433352 8.905554 8.749437 9.385847 9.299097 4.681063 7.243054 4.954565 2.473174 4.288897 0.000000 6.123949 5.168332 2.083459 2.880833 4.256860 4.512864 2.641294 3.776979 4.422729 3.736547 4.338693 5.672680 4.562747 4.880921 4.251742 6.251257 5.773953 5.821850 6.053110 3.292899 5.369580 3.170192 3.787050 5.694992 5.010389 1.093920 4.089801 3.421264 5.060711 6.376936 4.509047 7.284408 6.543063 6.637117 7.061220 2.594802 6.205703 3.601180 6.703543 0.000000 5.884654 4.450156 2.090276 3.978661 4.621570 3.465621 2.542356 2.842209 3.531051 2.942537 3.840513 4.511654 3.550426 3.965465 3.316340 4.933830 4.517832 4.727842 5.013585 2.899079 4.290048 3.674776 3.631521 4.827374 4.538812 1.092034 5.344210 3.254834 4.795676 5.237957 3.686964 5.887139 5.257343 5.528601 6.026685 2.617974 4.943763 3.925002 5.763949 1.790943 0.000000 5.590731 6.163492 2.020172 3.958377 5.320075 5.044814 3.227405 4.571135 4.977285 4.010137 5.374848 5.991436 4.292348 5.738102 4.522893 6.189984 5.431028 6.364989 6.772592 3.730593 5.276206 4.158330 3.841782 5.368724 4.712291 1.090245 5.297697 4.681301 6.203460 6.838157 3.950185 7.155812 5.955179 7.062797 7.801934 3.525982 6.070985 3.730006 6.221108 1.790178 1.793511 0.000000 10.998021 6.824435 4.441213 2.089777 2.652301 8.409374 3.925435 7.157440 5.644266 4.992633 5.457114 6.862570 5.777844 7.516042 8.737001 7.454725 6.980184 9.386312 8.927245 7.982304 10.011408 2.640293 8.655279 10.564468 9.939959 5.323439 1.090989 4.943316 5.167086 7.526873 5.659105 8.466651 7.709636 10.413461 9.598797 7.030880 10.678558 8.331988 11.588164 4.949155 6.023253 5.979360 0.000000 9.925427 7.247468 4.379862 2.018726 3.717377 8.162850 4.273272 7.064878 6.326763 5.610001 5.996834 7.671513 6.461844 7.671285 8.240030 8.316779 7.784494 9.271510 9.041493 7.257988 9.491176 3.223402 7.719714 9.856119 9.043505 4.867083 1.087959 5.203533 5.935761 8.346965 6.245005 9.382618 8.527424 10.223819 9.831938 6.304961 10.293249 7.216024 10.885228 4.237003 5.717805 5.369308 1.791189 0.000000 10.214908 5.956747 4.551201 2.090197 2.659478 7.421267 3.913885 6.213858 5.396423 5.047596 4.769314 6.718121 6.149608 6.566371 7.775717 7.580844 7.336029 8.357965 7.925637 6.984495 9.121993 2.650501 7.731377 9.711717 9.081223 5.004451 1.091392 4.060925 4.508135 7.221510 6.235909 8.607370 8.218685 9.356372 8.599483 5.947653 9.819356 7.416413 10.775969 4.346599 5.577141 5.798520 1.778444 1.792609 0.000000 C19H18ClN3O4 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 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0147,1.953,.7203;1.6523,-2.3432,-1.5801;1.4538,2.1826,1.1137;2.7347,3.1249,-.8843;4.0419,1.2778,-1.0686;-1.6449,-1.7817,-.8046;2.288,1.321,.3924;-.3673,-1.3144,-.9505;2.6008,-1.1141,.3052;2.5712,.0784,1.0374;2.358,-1.1466,-1.1859;2.8687,-2.3039,.9895;2.7686,.074,2.4211;.3323,-2.3748,-1.3231;-2.6847,-.9002,-.4381;3.0684,-2.3153,2.3651;3.0107,-1.1214,3.0849;-1.7287,-3.1134,-1.0928;-.4677,-3.5413,-1.43;-2.6154,.4448,-.8108;-3.7784,-1.3631,.2976;3.1173,1.8764,-.5595;-3.6326,1.3208,-.4512;-4.8069,-.4917,.6425;-4.7254,.8462,.2696;.0972,2.0286,.6648;3.5336,3.7519,-1.9043;1.8026,-.2684,-1.5141;3.301,-1.1817,-1.7296;2.8894,-3.23,.4277;2.7159,1.0116,2.9591;3.2643,-3.2515,2.8752;3.1622,-1.1201,4.1582;-2.6688,-3.6392,-1.0626;-.1535,-4.5285,-1.7226;-1.7646,.79,-1.3814;-3.8202,-2.3947,.624;-3.5843,2.3633,-.7382;-5.6546,-.8448,1.2152;-.0032,2.3983,-.3598;-.2107,.9822,.7167;-.5011,2.6375,1.343;4.5747,3.8239,-1.5864;3.1038,4.743,-2.0336;3.4818,3.1849,-2.8355; 0.2333603 0.1095177 0.0913499 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= 710 RedAO= T EigKep= 1.22D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 6.31D-07 NBFU= 708 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= 732 732 732 732 732 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.52623668707 -1660.52623668712 -0.000000000049 -1660.52623669 2 1.654650473785e+03 -9.094190790301e+03 3.178848141050e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773767501 LenY= 3773223595 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 4.3308 286.28 0.0946 0.000 95 102 0.12669 101 102 0.43370 101 103 0.53499 -1660.36708216 2 Singlet-A 4.4220 280.38 0.3120 0.000 101 102 0.54544 101 103 -0.42590 3 Singlet-A 4.7182 262.78 0.0035 0.000 100 102 0.69681 4 Singlet-A 4.8995 253.05 0.0054 0.000 101 104 0.68920 5 Singlet-A 4.9176 252.12 0.0011 0.000 100 103 0.70125 6 Singlet-A 4.9520 250.37 0.0027 0.000 99 104 -0.26950 100 104 -0.20975 100 105 -0.39737 101 104 -0.10181 101 105 0.42968 7 Singlet-A 5.0144 247.26 0.0066 0.000 99 104 0.19411 100 104 0.21161 100 105 0.29454 101 105 0.55075 8 Singlet-A 5.1635 240.12 0.1007 0.000 99 102 0.31115 99 104 -0.15216 100 104 0.51746 100 105 -0.27032 9 Singlet-A 5.1933 238.74 0.0497 0.000 98 102 0.10487 99 102 0.61796 100 104 -0.27850 10 Singlet-A 5.2572 235.84 0.0030 0.000 101 106 0.68992 PT67331.400S 2022-05-12T01:17:31.000 -101.56290 -19.17787 -19.17369 -19.16227 -19.10662 -14.40920 -14.40053 -14.33594 -10.32968 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1.07992 1.09279 1.09782 1.10450 1.10567 1.11475 1.11580 1.12075 1.13687 1.14145 1.14690 1.15396 1.16740 1.17269 1.19117 1.19847 1.20257 1.20834 1.21563 1.22672 1.23641 1.23871 1.24503 1.26437 1.26886 1.27402 1.28443 1.30511 1.31128 1.31731 1.33919 1.34331 1.34915 1.36054 1.38426 1.38544 1.40142 1.40487 1.42320 1.43965 1.44122 1.45428 1.46089 1.46907 1.47387 1.48679 1.49105 1.49758 1.49847 1.50694 1.51375 1.51974 1.52957 1.54242 1.54745 1.55380 1.55513 1.56328 1.57373 1.58217 1.58848 1.59108 1.59364 1.59868 1.60376 1.60714 1.61276 1.62007 1.62853 1.63357 1.65137 1.65654 1.66291 1.68337 1.68592 1.68817 1.69710 1.70264 1.70982 1.71230 1.71725 1.73308 1.74008 1.75446 1.75860 1.76803 1.77055 1.77409 1.78093 1.78600 1.79313 1.80555 1.80718 1.82708 1.84169 1.84492 1.85598 1.86054 1.86945 1.88450 1.89351 1.89533 1.90239 1.90607 1.91171 1.91481 1.92955 1.92993 1.93931 1.94880 1.95480 1.96016 1.96241 1.97140 1.97652 1.99284 2.00390 2.00912 2.01237 2.02492 2.02960 2.04206 2.04369 2.04869 2.05579 2.06020 2.06743 2.07479 2.08883 2.10907 2.10928 2.12269 2.12478 2.14184 2.14699 2.17726 2.18549 2.18844 2.19303 2.21486 2.22743 2.24835 2.25705 2.27052 2.27965 2.28448 2.30346 2.31482 2.33744 2.36020 2.38176 2.39666 2.40164 2.40729 2.40966 2.42494 2.42765 2.45425 2.46262 2.47595 2.48201 2.49237 2.50313 2.51424 2.53197 2.53568 2.54071 2.54465 2.55266 2.56005 2.56320 2.59214 2.59553 2.60928 2.61494 2.62480 2.63408 2.64278 2.64899 2.66200 2.66739 2.67790 2.68387 2.69790 2.70747 2.71129 2.72101 2.73144 2.73714 2.74075 2.74815 2.75342 2.76372 2.76838 2.77928 2.79156 2.79449 2.80155 2.80724 2.81880 2.82011 2.82722 2.84212 2.85240 2.85944 2.86546 2.87488 2.87717 2.87972 2.88925 2.89266 2.90180 2.91186 2.91723 2.93125 2.94235 2.95855 2.96800 2.97218 3.00596 3.02191 3.02432 3.04135 3.05433 3.06774 3.07422 3.09084 3.09901 3.11282 3.11834 3.13684 3.15621 3.17438 3.18643 3.19473 3.20208 3.21311 3.22304 3.23346 3.25318 3.28289 3.32385 3.34281 3.34731 3.36643 3.37460 3.38837 3.39947 3.41051 3.43899 3.45933 3.46399 3.50793 3.52296 3.53481 3.55913 3.56261 3.59511 3.60483 3.64805 3.71268 3.72988 3.76017 3.77207 3.79822 3.81311 3.82445 3.84306 3.87485 3.90096 3.91940 3.93347 3.94054 3.97699 4.02229 4.03940 4.05005 4.05643 4.06538 4.08988 4.11207 4.12091 4.14816 4.15620 4.16381 4.20523 4.21013 4.29672 4.35556 4.58362 4.65541 4.82747 4.85583 4.95071 5.03038 5.10321 5.12075 5.13377 5.15042 5.25811 5.35608 5.39300 5.46712 5.47773 5.62413 5.84066 5.85144 5.88758 9.77634 23.56246 23.63790 23.79042 23.85705 23.88532 23.91130 23.91451 23.93288 23.94728 23.95897 23.97685 23.99342 24.02228 24.07479 24.08347 24.10107 24.16069 24.17632 24.19400 25.83243 26.12881 26.61361 35.54041 35.55066 35.60927 49.92175 49.93825 49.97100 50.04032 215.76787 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 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C 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 0.377603 -0.093490 0.231203 -0.113600 -0.272200 0.582529 -0.338722 -0.265579 0.203725 -0.048731 -0.448589 0.062785 -0.077689 -0.163070 -1.059918 -0.408925 -0.172517 -0.028596 -0.146141 0.500380 -0.011679 0.110590 -0.686615 -0.892547 0.918491 -0.365720 -0.118467 0.157674 0.214202 0.128010 0.141374 0.125152 0.128355 0.130072 0.129965 0.149714 0.123605 0.151674 0.153076 0.159356 0.188571 0.161059 0.164467 0.155600 0.163564 -0.00000 -2.0424 -0.8290 -0.0368 2.2045 -175.3994 -147.6509 -160.3201 11.9227 1.1258 -8.8691 -14.2759 13.4725 0.8034 11.9227 1.1258 -8.8691 2.9795 20.3040 9.8381 18.6930 -26.0920 9.7405 32.0390 22.8294 -30.7012 -18.2214 -10726.6368 -3772.4806 -1768.0294 352.8890 -116.3079 185.4597 -81.7910 -11.2487 -62.1004 -2158.5449 -1952.0391 -934.5058 -105.9670 -64.5265 35.1616 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 APULGAR 2022-05-12T00:00:00.000 0 Electronic spectrum pyraclostrobin CONF86 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.5262367 RMSD=3.983e-09 PG=C01 [X(C19H18Cl1N3O4)] 0 -5.4137215302 -1.3021282163 -2.9967484147 0 1.5445448095 -0.7354159317 2.8164226041 0 1.5665483665 1.2297805536 -2.074019597 0 3.4958847767 -0.4023276268 -2.4406598583 0 4.3995930072 0.0228369678 -0.401755111 0 -1.6536267093 -1.0305084737 1.6028918281 0 2.3681638792 0.8908905202 -0.9779908183 0 -0.3155938404 -0.8501135839 1.3810959606 0 2.1891076897 1.1864653471 1.4541908224 0 2.2103410469 1.7321333024 0.1654456318 0 2.3491400717 -0.2957381207 1.7008837184 0 2.0171778172 2.0543605371 2.5371474123 0 2.0283428766 3.1034592217 -0.0343861459 0 0.2260595742 -0.8740614878 2.5889113379 0 -2.5507887691 -1.0908852905 0.5147991134 0 1.8380833775 3.4194354275 2.3459257009 0 1.8364639499 3.9450759074 1.0533434309 0 -1.9279483869 -1.1716847712 2.9326430383 0 -0.73749245 -1.0722355034 3.610861881 0 -2.1120894847 -1.5826319986 -0.717472343 0 -3.8710217813 -0.6582834661 0.6613518658 0 3.515487929 0.1648799524 -1.2206090922 0 -2.9872545024 -1.6422139242 -1.7953893708 0 -4.7539245614 -0.7345591124 -0.41139841 0 -4.3050779299 -1.222152733 -1.6347271377 0 0.3758315902 0.4249377829 -2.0680594013 0 4.647219462 -1.2103759897 -2.7461182664 0 2.0921355608 -0.873132194 0.8132374888 0 3.3748359015 -0.5315574007 1.9809728786 0 1.9966896999 1.6363150757 3.5364742658 0 2.0273176347 3.4881410917 -1.0459559449 0 1.6963063541 4.0711408555 3.2004630249 0 1.6947549024 5.00773126 0.8934703135 0 -2.9290731861 -1.3561669374 3.2858503101 0 -0.5653157215 -1.1416954294 4.6712500176 0 -1.0885500407 -1.9158016602 -0.8173585721 0 -4.2075595614 -0.2392792634 1.6014341111 0 -2.6528529131 -2.0232398395 -2.7517836492 0 -5.7767063885 -0.3975800278 -0.3036404027 0 0.6284582632 -0.6203162634 -2.2687713561 0 -0.1416243726 0.5073187859 -1.1099409971 0 -0.2436013023 0.8217244317 -2.8727319436 0 5.5586759871 -0.6124718134 -2.7012357753 0 4.4787664646 -1.5755053641 -3.7570380788 0 4.7297396266 -2.0423411684 -2.0445770663 Gaussian 16 12-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18ClN3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4137,-1.3021,-2.9967;1.5445,-.7354,2.8164;1.5665,1.2298,-2.074;3.4959,-.4023,-2.4407;4.3996,.0228,-.4018;-1.6536,-1.0305,1.6029;2.3682,.8909,-.978;-.3156,-.8501,1.3811;2.1891,1.1865,1.4542;2.2103,1.7321,.1654;2.3491,-.2957,1.7009;2.0172,2.0544,2.5371;2.0283,3.1035,-.0344;.2261,-.8741,2.5889;-2.5508,-1.0909,.5148;1.8381,3.4194,2.3459;1.8365,3.9451,1.0533;-1.9279,-1.1717,2.9326;-.7375,-1.0722,3.6109;-2.1121,-1.5826,-.7175;-3.871,-.6583,.6614;3.5155,.1649,-1.2206;-2.9873,-1.6422,-1.7954;-4.7539,-.7346,-.4114;-4.3051,-1.2222,-1.6347;.3758,.4249,-2.0681;4.6472,-1.2104,-2.7461;2.0921,-.8731,.8132;3.3748,-.5316,1.981;1.9967,1.6363,3.5365;2.0273,3.4881,-1.046;1.6963,4.0711,3.2005;1.6948,5.0077,.8935;-2.9291,-1.3562,3.2858;-.5653,-1.1417,4.6712;-1.0885,-1.9158,-.8174;-4.2076,-.2393,1.6014;-2.6529,-2.0232,-2.7518;-5.7767,-.3976,-.3036;.6285,-.6203,-2.2688;-.1416,.5073,-1.1099;-.2436,.8217,-2.8727;5.5587,-.6125,-2.7012;4.4788,-1.5755,-3.757;4.7297,-2.0423,-2.0446; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraclostrobin/gas/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyraclostrobin CONF86 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 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 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 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 0 0 2 2 2 0 0 0 0 0 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 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 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 1385 A 1223 A 1223 1781 1385 101 101 2600.2161635858 45 45 45 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 -0.0502248063 0.000000 9.084690 0.000000 7.482390 5.270570 0.000000 8.972177 5.617436 2.553535 0.000000 10.236731 4.368400 3.504187 2.270371 0.000000 5.947166 3.433371 5.384989 6.577415 6.462942 0.000000 8.333214 4.209607 1.399540 2.254677 2.283039 5.150488 0.000000 6.735039 2.352325 4.450420 5.416059 5.116013 1.368235 3.974788 0.000000 9.154615 2.442287 3.582977 4.404746 3.112043 4.438884 2.456610 3.229013 0.000000 8.793892 3.682358 2.383701 3.605597 2.834825 4.962730 1.428301 3.811319 1.399667 0.000000 9.129216 1.443993 4.146028 4.298694 2.954139 4.070827 2.929986 2.740511 1.511091 2.547371 0.000000 9.854354 2.843278 4.705939 5.744602 4.294198 4.885085 3.719281 3.900545 1.398427 2.401273 2.516446 0.000000 9.141614 4.806052 2.807852 4.498263 3.904871 5.772977 2.429265 4.809196 2.432401 1.397709 3.829963 2.777322 0.000000 7.949212 1.345135 5.288288 6.017547 5.212187 2.128363 4.519564 1.323926 3.063808 4.074655 2.372872 3.433138 5.094172 0.000000 4.535634 4.711219 5.388872 6.765435 7.098469 1.411556 5.509261 2.409261 5.341854 5.546155 5.103759 5.903286 6.233986 3.472728 0.000000 10.169858 4.191697 4.940064 6.345516 5.064382 5.704922 4.209863 4.878347 2.429931 2.782096 3.805230 1.389989 2.408718 4.592579 6.554252 0.000000 9.823522 5.010057 4.150432 5.819077 4.906210 6.102391 3.706356 5.266177 2.809799 2.413558 4.320492 2.410215 1.388629 5.308056 6.700666 1.395374 0.000000 6.879340 3.501721 6.560885 7.673478 7.251405 1.365072 6.164727 2.260618 4.969592 5.763244 4.536298 5.111537 6.536999 2.201473 2.498085 5.967044 6.624485 0.000000 8.098178 2.439729 6.551775 7.415603 6.609836 2.207484 5.878481 2.280174 4.279947 5.331519 3.711909 4.303100 6.194684 1.418481 3.588035 5.329987 6.191895 1.373702 0.000000 4.021760 5.155304 4.825170 5.984302 6.714106 2.428810 5.124339 2.857966 5.557366 5.518208 5.235180 6.393052 6.290408 4.111105 1.397414 7.071701 7.020144 3.677788 4.569956 0.000000 4.021959 5.829120 6.372928 7.997456 8.366432 2.437599 6.634367 3.632616 6.384110 6.553090 6.316841 6.748921 7.031164 4.533004 1.397010 7.215224 7.343022 3.032800 4.323190 2.418557 0.000000 9.221582 4.581787 2.379220 1.345597 1.213400 6.010063 1.379242 4.740914 3.155547 2.465936 3.179254 4.464953 3.500568 5.139279 6.433374 5.111359 4.720155 6.976167 6.554495 5.914099 7.666805 0.000000 2.728858 6.529035 5.391021 6.632103 7.699359 3.701495 5.980407 4.225548 6.734681 6.499699 6.520278 7.581549 7.125922 5.489767 2.414837 8.127402 7.912101 4.868040 5.883354 1.389737 2.790115 6.773597 0.000000 2.727912 7.077397 6.824318 8.502213 9.184804 3.709016 7.327159 4.788023 7.441536 7.410689 7.423465 7.894291 7.802030 5.815631 2.416323 8.265172 8.214479 4.399981 5.694237 2.791451 1.391448 8.357451 2.420825 0.000000 1.758007 7.366664 6.378162 7.885218 8.879274 4.189164 7.030534 5.014936 7.584016 7.376931 7.500877 8.252939 7.834809 6.204152 2.777629 8.667662 8.464308 5.149190 6.345577 2.404267 2.403816 7.953402 1.392452 1.391310 0.000000 6.112622 5.154656 1.437224 3.249297 4.373661 4.439922 2.318351 3.741724 4.034122 3.172181 4.314887 5.153345 3.747145 4.837066 4.187360 5.530684 4.926254 5.732681 5.977555 3.470472 5.163218 3.262399 3.956995 5.513924 4.981124 0.000000 10.064480 6.387021 3.987056 1.439381 2.660483 7.658127 3.568710 6.464766 5.424920 4.803534 5.088571 6.744518 5.728977 6.937024 7.903112 7.433392 6.993922 8.688076 8.332191 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2.156913 7.292966 7.080054 6.554032 7.409328 3.645438 7.213053 8.013682 7.914086 3.627026 5.641853 4.741467 5.209230 4.942556 0.000000 10.854950 4.824262 5.992523 7.421096 6.055782 6.308812 5.293851 5.619305 3.407884 3.866073 4.663106 2.147172 3.392772 5.195252 7.203966 1.083999 2.155379 6.379198 5.704921 7.862521 7.733672 6.173668 8.918335 8.817356 9.349579 6.541848 8.483168 5.504667 5.048708 2.476189 4.299015 0.000000 10.270276 6.058387 4.805762 6.605243 5.817468 6.940841 4.572114 6.212377 3.893696 3.394907 5.404343 3.395295 2.144400 6.295004 7.440508 2.157047 1.083918 7.447643 7.089855 7.779466 7.945783 5.589062 8.565801 8.732814 9.011173 5.613574 7.786431 5.894820 5.889741 4.294541 2.486187 2.489863 0.000000 6.756289 4.540810 7.458280 8.659262 8.319221 2.136625 7.161727 3.273294 6.001311 6.759297 5.612144 6.054556 7.449041 3.266958 2.809306 6.812901 7.469780 1.077516 2.233669 4.092107 2.874422 8.009627 5.089617 4.169667 5.111109 6.539043 9.685355 5.617800 6.490143 5.768960 8.172985 7.131416 8.222072 0.000000 9.073642 2.838478 7.461059 8.223094 7.193180 3.257546 6.682113 3.312476 4.832872 6.022079 4.246501 4.630166 6.847731 2.243666 4.606601 5.655738 6.688276 2.209168 1.076519 5.623634 5.219259 7.285197 6.923419 6.598751 7.331960 6.982721 9.066013 4.692380 4.809850 3.945748 7.800229 5.869567 7.562737 2.748214 0.000000 4.881951 4.640136 4.303886 5.093403 5.835303 2.638308 4.455580 2.562490 5.052429 5.015577 4.558932 6.054787 5.959954 3.796853 2.143192 6.858302 6.812130 3.914181 4.521502 1.081024 3.392652 5.068433 2.153247 3.872352 3.390471 3.031126 6.092355 3.723273 5.446889 6.410312 6.242074 7.729282 7.655653 4.531781 5.567570 0.000000 4.871115 5.899920 7.000530 8.701044 8.841072 2.673690 7.153381 3.945765 6.555286 6.865710 6.557697 6.699530 7.261975 4.586397 2.156594 7.105650 7.371530 2.799665 4.095483 3.401899 1.082856 8.232420 3.872438 2.143668 3.383532 5.908794 9.912182 6.380375 7.597513 6.764240 7.731496 7.482797 7.929038 2.391490 4.848099 4.288299 0.000000 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8.655279 10.564468 9.939959 5.323439 1.090989 4.943316 5.167086 7.526873 5.659105 8.466651 7.709636 10.413461 9.598797 7.030880 10.678558 8.331988 11.588164 4.949155 6.023253 5.979360 0.000000 9.925427 7.247468 4.379862 2.018726 3.717377 8.162850 4.273272 7.064878 6.326763 5.610001 5.996834 7.671513 6.461844 7.671285 8.240030 8.316779 7.784494 9.271510 9.041493 7.257988 9.491176 3.223402 7.719714 9.856119 9.043505 4.867083 1.087959 5.203533 5.935761 8.346965 6.245005 9.382618 8.527424 10.223819 9.831938 6.304961 10.293249 7.216024 10.885228 4.237003 5.717805 5.369308 1.791189 0.000000 10.214908 5.956747 4.551201 2.090197 2.659478 7.421267 3.913885 6.213858 5.396423 5.047596 4.769314 6.718121 6.149608 6.566371 7.775717 7.580844 7.336029 8.357965 7.925637 6.984495 9.121993 2.650501 7.731377 9.711717 9.081223 5.004451 1.091392 4.060925 4.508135 7.221510 6.235909 8.607370 8.218685 9.356372 8.599483 5.947653 9.819356 7.416413 10.775969 4.346599 5.577141 5.798520 1.778444 1.792609 0.000000 C19H18ClN3O4 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 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0147,1.953,.7203;1.6523,-2.3432,-1.5801;1.4538,2.1826,1.1137;2.7347,3.1249,-.8843;4.0419,1.2778,-1.0686;-1.6449,-1.7817,-.8046;2.288,1.321,.3924;-.3673,-1.3144,-.9505;2.6008,-1.1141,.3052;2.5712,.0784,1.0374;2.358,-1.1466,-1.1859;2.8687,-2.3039,.9895;2.7686,.074,2.4211;.3323,-2.3748,-1.3231;-2.6847,-.9002,-.4381;3.0684,-2.3153,2.3651;3.0107,-1.1214,3.0849;-1.7287,-3.1134,-1.0928;-.4677,-3.5413,-1.43;-2.6154,.4448,-.8108;-3.7784,-1.3631,.2976;3.1173,1.8764,-.5595;-3.6326,1.3208,-.4512;-4.8069,-.4917,.6425;-4.7254,.8462,.2696;.0972,2.0286,.6648;3.5336,3.7519,-1.9043;1.8026,-.2684,-1.5141;3.301,-1.1817,-1.7296;2.8894,-3.23,.4277;2.7159,1.0116,2.9591;3.2643,-3.2515,2.8752;3.1622,-1.1201,4.1582;-2.6688,-3.6392,-1.0626;-.1535,-4.5285,-1.7226;-1.7646,.79,-1.3814;-3.8202,-2.3947,.624;-3.5843,2.3633,-.7382;-5.6546,-.8448,1.2152;-.0032,2.3983,-.3598;-.2107,.9822,.7167;-.5011,2.6375,1.343;4.5747,3.8239,-1.5864;3.1038,4.743,-2.0336;3.4818,3.1849,-2.8355; 0.2333603 0.1095177 0.0913499 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= 1223 RedAO= T EigKep= 1.10D-06 NBF= 1223 NBsUse= 1218 1.00D-06 EigRej= 9.10D-07 NBFU= 1218 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= 1365 1365 1365 1365 1365 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.53146862059 -1660.61782745721 -0.086358836619 -1660.61770647705 0.000120980156 -1660.61828053813 -0.000574061080 -1660.61835872656 -0.000078188433 -1660.61836832570 -0.000009599137 -1660.61836945554 -0.000001129842 -1660.61836956533 -0.000000109787 -1660.61836958193 -0.000000016600 -1660.61836958365 -0.000000001716 -1660.61836958350 0.000000000143 -1660.61836958354 -0.000000000035 -1660.61836958 12 1.654222139950e+03 -9.094279775810e+03 3.179273327497e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771002521 LenY= 3769082911 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. PT58859.800S 2022-05-12T02:23:11.000 -101.56068 -19.17842 -19.17351 -19.16220 -19.10476 -14.40757 -14.39940 -14.33457 -10.32606 -10.25867 -10.24874 -10.24267 -10.22816 -10.22793 -10.22335 -10.22283 -10.21690 -10.20400 -10.20348 -10.20272 -10.19892 -10.19078 -10.17974 -10.17905 -10.17792 -10.17777 -10.17697 -9.47535 -7.23923 -7.23057 -7.23025 -1.13179 -1.08929 -1.08880 -1.05356 -1.02515 -0.90998 -0.90509 -0.87469 -0.85362 -0.82886 -0.80404 -0.78061 -0.77838 -0.76461 -0.73816 -0.72542 -0.70122 -0.69210 -0.65319 -0.63958 -0.63210 -0.61559 -0.60541 -0.57943 -0.57092 -0.56604 -0.55571 -0.53896 -0.52415 -0.51017 -0.50298 -0.49838 -0.48999 -0.48014 -0.47795 -0.47054 -0.46804 -0.46677 -0.45596 -0.45251 -0.45049 -0.44605 -0.44335 -0.43774 -0.43215 -0.41810 -0.41245 -0.41213 -0.40017 -0.39099 -0.38737 -0.37878 -0.37647 -0.37122 -0.36416 -0.35760 -0.34819 -0.33954 -0.32561 -0.31760 -0.31479 -0.30720 -0.29330 -0.28612 -0.28246 -0.27983 -0.26631 -0.25696 -0.23948 -0.22694 -0.04887 -0.04284 -0.02701 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0.73481 0.73635 0.73911 0.74585 0.75064 0.75087 0.75619 0.76456 0.76944 0.77095 0.77412 0.78184 0.78404 0.79018 0.79214 0.79528 0.80220 0.80794 0.80967 0.81314 0.81936 0.82396 0.82504 0.83083 0.83445 0.84134 0.84390 0.85113 0.85695 0.85992 0.86271 0.86419 0.86530 0.87013 0.87514 0.88039 0.88502 0.89482 0.89708 0.89909 0.90548 0.91052 0.91731 0.92148 0.92756 0.93118 0.93827 0.94507 0.95203 0.95792 0.95876 0.96308 0.96938 0.97674 0.97961 0.98469 0.98849 0.99463 1.00158 1.00372 1.01048 1.01249 1.02013 1.03036 1.03266 1.03925 1.04488 1.05031 1.05162 1.05454 1.06242 1.06897 1.07563 1.07915 1.08035 1.08936 1.09168 1.09260 1.09732 1.10139 1.10819 1.10897 1.11189 1.11521 1.11910 1.12428 1.12921 1.13144 1.13263 1.13602 1.13828 1.14590 1.14935 1.15279 1.15760 1.16121 1.16441 1.16652 1.16854 1.17400 1.17675 1.17879 1.18376 1.18929 1.19123 1.19808 1.20060 1.20444 1.20758 1.21132 1.21675 1.22110 1.22517 1.22843 1.22972 1.23393 1.23564 1.23918 1.24304 1.24556 1.25059 1.25188 1.25565 1.26127 1.26575 1.26714 1.27129 1.27494 1.27653 1.28003 1.28229 1.29176 1.29504 1.29623 1.30027 1.30284 1.30880 1.30937 1.31244 1.31809 1.32474 1.32488 1.32939 1.33124 1.34026 1.34443 1.34787 1.35087 1.35176 1.35795 1.36634 1.36932 1.37477 1.38000 1.38258 1.38497 1.39079 1.39282 1.39556 1.40032 1.40583 1.40992 1.41362 1.42023 1.42635 1.42931 1.43383 1.43471 1.44078 1.44386 1.44887 1.45242 1.46015 1.46074 1.46556 1.46844 1.47070 1.47789 1.48438 1.48666 1.48929 1.49860 1.50585 1.50910 1.51679 1.51923 1.52881 1.53265 1.54432 1.54835 1.55293 1.56029 1.56226 1.56558 1.57342 1.58184 1.58416 1.59235 1.59569 1.60636 1.61051 1.61650 1.62332 1.63197 1.63503 1.63799 1.64137 1.64981 1.65966 1.66691 1.66828 1.67819 1.68484 1.69444 1.69991 1.70277 1.71223 1.72358 1.72803 1.73918 1.74730 1.75262 1.75792 1.76159 1.77297 1.78063 1.79564 1.79982 1.80668 1.81167 1.82849 1.83826 1.84782 1.85237 1.86601 1.87469 1.88261 1.88519 1.89586 1.89749 1.91678 1.92308 1.92445 1.92698 1.93576 1.94424 1.95431 1.96213 1.96911 1.97621 1.98760 1.99142 1.99637 2.00180 2.00909 2.01970 2.02092 2.02780 2.02935 2.03851 2.04126 2.04706 2.04978 2.06046 2.06554 2.07092 2.07686 2.08021 2.08569 2.09690 2.10179 2.10718 2.12024 2.12146 2.12250 2.13499 2.13766 2.14861 2.15677 2.15778 2.16691 2.17430 2.18331 2.19477 2.19809 2.20761 2.21115 2.22747 2.22924 2.24033 2.24559 2.26235 2.26628 2.27742 2.28145 2.29690 2.30963 2.31979 2.33276 2.33323 2.34591 2.35633 2.36478 2.37313 2.38612 2.39135 2.40194 2.41214 2.41562 2.42585 2.44502 2.45835 2.47193 2.48858 2.49510 2.50339 2.50976 2.51982 2.53418 2.54301 2.54820 2.55577 2.56165 2.58040 2.58750 2.59044 2.60453 2.61659 2.63408 2.64113 2.64829 2.66480 2.67151 2.68564 2.68837 2.69902 2.71048 2.71653 2.72261 2.74136 2.74558 2.75338 2.75649 2.77398 2.78254 2.78851 2.79901 2.80300 2.80441 2.81221 2.81563 2.82151 2.82849 2.82985 2.84005 2.84371 2.85309 2.85705 2.86041 2.86569 2.87081 2.87494 2.88178 2.88788 2.89506 2.89958 2.90907 2.91426 2.91689 2.92296 2.92579 2.92754 2.93471 2.93616 2.94600 2.95447 2.96325 2.96884 2.97302 2.97572 2.98068 2.98245 2.99840 3.00397 3.00885 3.01415 3.02172 3.02778 3.04281 3.04572 3.04887 3.05825 3.06691 3.07347 3.07471 3.08229 3.08715 3.09441 3.10529 3.10898 3.11730 3.13376 3.14053 3.14526 3.15101 3.15710 3.16532 3.17038 3.17652 3.19160 3.19872 3.20297 3.21203 3.22398 3.23043 3.23725 3.24124 3.24555 3.24934 3.25377 3.25643 3.26234 3.27066 3.27933 3.28094 3.28523 3.29575 3.30082 3.30610 3.32003 3.32407 3.33203 3.34065 3.34259 3.34522 3.34811 3.35087 3.35954 3.36368 3.37810 3.38143 3.38495 3.39423 3.39964 3.41048 3.41729 3.42416 3.42790 3.44204 3.44687 3.45568 3.46514 3.48145 3.48359 3.49211 3.49758 3.50647 3.51164 3.52217 3.53235 3.53478 3.54974 3.55898 3.56306 3.57372 3.57471 3.58556 3.59038 3.59266 3.59907 3.60736 3.61268 3.62585 3.62625 3.63024 3.63617 3.64296 3.65011 3.66469 3.66616 3.68024 3.68583 3.68905 3.69267 3.69917 3.70667 3.70947 3.72916 3.73333 3.74483 3.75235 3.75738 3.76006 3.76685 3.77647 3.78115 3.78929 3.79668 3.81093 3.81682 3.83372 3.83904 3.85178 3.86184 3.87012 3.87781 3.88578 3.90167 3.90852 3.92197 3.93172 3.93968 3.94705 3.95681 3.97111 3.97938 3.99476 4.00553 4.00724 4.05292 4.06711 4.06888 4.07758 4.09773 4.11208 4.11702 4.13043 4.15011 4.15884 4.17257 4.18400 4.18800 4.19570 4.19919 4.21037 4.21189 4.21937 4.23340 4.24099 4.24721 4.24937 4.25956 4.26617 4.26859 4.27687 4.27967 4.29359 4.29897 4.30093 4.31399 4.31562 4.33036 4.33371 4.34186 4.34799 4.35067 4.35614 4.36441 4.37428 4.37633 4.37778 4.38752 4.39731 4.40649 4.40704 4.41112 4.42023 4.42540 4.42828 4.43662 4.44991 4.46230 4.47274 4.47438 4.48288 4.48467 4.49098 4.49294 4.50631 4.51456 4.51773 4.53790 4.54204 4.55326 4.55427 4.56225 4.57261 4.57695 4.58934 4.59093 4.60327 4.60699 4.61560 4.65580 4.66642 4.67169 4.69475 4.69775 4.70795 4.71710 4.73178 4.73964 4.75443 4.77512 4.80548 4.81879 4.83499 4.84098 4.85031 4.87025 4.88648 4.90981 4.91765 4.93660 4.95582 4.96003 4.99942 5.01303 5.03406 5.07240 5.08045 5.08957 5.10726 5.12527 5.13617 5.15550 5.15790 5.16726 5.17726 5.19671 5.20627 5.21744 5.21973 5.23333 5.26798 5.31164 5.31307 5.33145 5.36165 5.37719 5.38854 5.39796 5.41502 5.41746 5.43057 5.45110 5.46581 5.47359 5.49046 5.50928 5.52882 5.54411 5.56458 5.58327 5.60631 5.62385 5.64663 5.65170 5.67538 5.71049 5.71520 5.73543 5.76385 5.79815 5.83045 5.83930 5.85030 5.85641 5.86806 5.88009 5.88741 5.90032 5.91770 5.92595 5.95726 5.96569 5.97863 5.98558 6.00350 6.02205 6.04749 6.06968 6.08861 6.13376 6.17653 6.20284 6.21629 6.23124 6.30065 6.33599 6.39790 6.43792 6.45261 6.45912 6.51874 6.60328 6.61332 6.63030 6.69229 6.74756 6.94136 6.94993 7.01872 7.08382 7.10118 7.11009 7.13763 7.13924 7.14795 7.15665 7.16445 7.17411 7.19492 7.19979 7.21575 7.25222 7.25297 7.27327 7.28430 7.29582 7.30231 7.31524 7.31906 7.32751 7.34626 7.34868 7.36145 7.36497 7.37086 7.38952 7.40033 7.40272 7.42122 7.42381 7.43147 7.43554 7.44058 7.44844 7.46484 7.47342 7.49996 7.52493 7.52670 7.54371 7.55566 7.57223 7.58689 7.61221 7.61607 7.62461 7.64514 7.65541 7.68163 7.68460 7.73262 7.76315 7.77258 7.83852 7.84700 7.87765 7.88123 7.88884 7.91786 7.93420 7.93668 7.94820 7.95971 7.97298 7.98078 7.98941 7.99605 8.01853 8.02967 8.04668 8.06521 8.08811 8.10907 8.17686 8.19353 8.21369 8.25426 8.25681 8.26902 8.28873 8.30035 8.33187 8.34668 8.36888 8.40360 8.44240 8.45494 8.49814 8.50814 8.54071 8.61745 8.68263 8.78370 9.36622 9.39569 10.03075 10.22642 10.53098 10.55571 10.57168 10.61928 10.64288 10.76161 10.80898 10.87481 11.00526 11.06713 11.21133 11.36099 11.47552 12.22801 14.42067 14.44930 14.45818 14.46136 14.46813 14.48981 14.50121 14.53132 14.53233 14.56073 14.60485 14.71631 14.81939 14.84973 14.99173 15.05238 15.07455 15.11241 15.13988 15.22606 23.94687 24.09092 24.30277 24.31469 24.45399 24.55862 24.94334 24.96488 24.97784 24.99772 25.22678 25.27203 25.35544 25.38211 25.40208 25.42158 25.52337 25.78334 25.80164 26.04742 27.09851 28.09883 36.08661 36.15761 36.26859 50.22777 50.27747 50.31543 50.52774 216.03777 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 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C 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 -0.250705 -0.677967 -0.296654 -0.493264 -0.698870 -0.357691 -0.444977 -0.600869 0.260790 -0.322154 -0.086951 0.027031 0.140596 0.721879 0.133951 -0.400541 -0.187269 0.252409 -0.395176 -0.082728 -0.047853 1.254526 -0.321701 -0.585017 0.844850 -0.190514 -0.044319 0.191223 0.168580 0.134665 0.149137 0.132951 0.133089 0.177323 0.170300 0.166535 0.140284 0.147952 0.147683 0.157339 0.234738 0.137288 0.154315 0.146092 0.159693 -0.00000 -1.9495 -0.7713 -0.0059 2.0965 -175.3123 -147.5128 -160.0687 11.5926 1.3861 -8.1699 -14.3477 13.4518 0.8959 11.5926 1.3861 -8.1699 4.2779 22.2336 8.7141 19.1972 -26.7545 9.3448 30.4688 22.1490 -29.6619 -16.1703 -10704.9258 -3774.4874 -1770.3444 342.5313 -106.3028 180.5376 -74.1801 -13.4411 -55.8577 -2165.1338 -1950.8157 -935.5414 -97.9691 -61.3860 33.0279 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 APULGAR 2022-05-12T00:00:00.000 0 Single Point pyraclostrobin CONF86 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.6183696 RMSD=5.660e-09 Dipole=-0.7840656,-0.1909014,0.1707361 Quadrupole=-5.5514648,1.1609258,4.390539,-4.316021,-12.7579045,3.5006349 PG=C01 [X(C19H18Cl1N3O4)] 0 -5.4137215302 -1.3021282163 -2.9967484147 0 1.5445448095 -0.7354159317 2.8164226041 0 1.5665483665 1.2297805536 -2.074019597 0 3.4958847767 -0.4023276268 -2.4406598583 0 4.3995930072 0.0228369678 -0.401755111 0 -1.6536267093 -1.0305084737 1.6028918281 0 2.3681638792 0.8908905202 -0.9779908183 0 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