Gaussian 16 GINC-HAMILTON22 APULGAR Optimization pyraclostrobin CONF87 gas EM64L-G16RevC.01 7-Oct-2024 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:-5.843,.5006,2.3893;1.7571,-2.204,-1.587;1.4021,2.1767,1.1914;3.2414,1.2393,2.6454;4.3556,.4001,.8796;-1.5499,-1.7943,-.9386;2.3002,1.3132,.6208;-.2663,-1.5039,-.669;2.3766,.1353,-1.515;2.328,1.3269,-.7958;2.4348,-1.2074,-.836;2.3994,.2066,-2.9057;2.2638,2.5519,-1.4532;.4269,-2.2047,-1.5315;-2.5713,-1.2412,-.1577;2.3394,1.4216,-3.5632;2.2637,2.5996,-2.834;-1.6642,-2.6776,-1.9562;-.3996,-2.9736,-2.3803;-3.8217,-.9859,-.7068;-2.3337,-.9483,1.1805;3.3977,.9514,1.359;-4.8336,-.4596,.0786;-3.3381,-.4055,1.9611;-4.588,-.1677,1.4101;.1761,1.5099,1.44;4.3094,.8543,3.4973;3.4677,-1.5479,-.7669;2.0325,-1.1531,.1775;2.4479,-.7078,-3.4821;2.2117,3.4657,-.8775;2.3513,1.4496,-4.6446;2.2161,3.5549,-3.3392;-2.6202,-3.051,-2.2835;-.1035,-3.6444,-3.1676;-4.0094,-1.1705,-1.7562;-1.3624,-1.1538,1.6068;-5.8044,-.2596,-.3528;-3.1518,-.181,3.0021;-.228,1.0543,.5339;.2904,.7403,2.2078;-.5119,2.2732,1.7991;5.2444,1.342,3.2212;4.4647,-.2251,3.4901;4.019,1.1708,4.4955; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500025/Gau-1926611.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500025/" chk=opt-b3lyp-pople.chk #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 CONF87 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 1.7264 1.4201 1.3313 1.3703 1.4177 1.3275 1.4194 1.2047 1.3433 1.3997 1.3523 1.4169 1.3712 1.3098 1.3927 1.5057 1.3927 1.3917 1.0897 1.0917 1.3828 1.082 1.3815 1.0814 1.4123 1.3893 1.3903 1.3875 1.0819 1.0818 1.3663 1.0772 1.0759 1.3849 1.0819 1.383 1.0805 1.3851 1.0809 1.3865 1.0811 1.0917 1.0931 1.0885 1.0901 1.0905 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 117.0741 110.0849 115.7327 119.9951 111.8983 128.0424 115.0279 117.816 121.6713 104.947 122.1005 118.193 119.6926 120.5753 118.6811 120.7136 111.6437 105.4602 110.483 110.1124 111.1054 107.8175 121.2675 119.299 119.4251 120.1666 119.6386 120.1946 123.7782 124.0499 112.166 120.5867 119.7081 119.7049 119.8971 119.8323 120.2706 119.7338 119.8209 120.4418 107.2681 122.0094 130.691 103.7188 128.1781 128.099 120.2165 120.5424 119.2217 120.1223 119.5548 120.3215 125.3436 111.7284 122.8846 119.7167 120.0098 120.2619 119.8438 119.9881 120.1621 119.8606 119.7543 120.3849 111.7633 111.34 105.9415 109.1377 109.4243 109.1546 111.8381 111.8218 105.7321 108.6044 109.3655 109.4158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -76.9247 163.499 47.2537 -11.8968 169.0557 93.4765 -112.1684 -55.5505 66.7906 -174.6574 0.0949 177.7485 60.568 -61.4839 179.5161 177.7401 0.4242 149.9209 -30.2578 -33.2417 146.5796 -0.4387 177.7229 -177.4868 0.6747 -136.0751 41.9468 70.6536 -111.3246 15.911 -166.3682 168.4739 -13.8053 -179.397 -0.2492 -1.4909 -179.4723 179.8679 1.8865 147.0812 -96.1288 23.2532 -34.2974 82.4926 -158.1254 -1.7205 179.3414 179.6045 0.6664 -178.8041 1.0625 -0.7851 179.0816 0.4394 -179.5477 179.3762 -0.6109 -0.5386 -179.8529 179.5955 0.2812 179.14 -0.1593 -0.005 -179.3043 178.903 -2.7092 -0.9184 177.4695 -179.8009 -0.2197 0.022 179.6032 0.7112 -179.9789 -179.3017 0.0082 0.2584 179.5584 -177.6855 1.6145 1.0664 179.8275 -177.3427 1.4184 0.7187 179.8313 -178.8593 0.2533 179.4978 -0.321 0.7399 -179.0789 179.6099 -0.5711 0.4989 -179.6821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2609.9484122526 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= 1.16D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 5.70D-07 NBFU= 708 Berny optimization. local minimum Step number 17 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00420 0.00603 0.01122 0.01428 0.01464 0.01553 0.01680 0.01807 0.01903 0.02035 0.02100 0.02125 0.02186 0.02236 0.02240 0.02253 0.02260 0.02264 0.02268 0.02276 0.02281 0.02285 0.02286 0.02288 0.02289 0.02295 0.02307 0.02400 0.02446 0.02548 0.02636 0.03055 0.03214 0.04044 0.05188 0.07120 0.07916 0.09719 0.10268 0.10394 0.10752 0.10933 0.11791 0.14349 0.14828 0.15853 0.15961 0.15991 0.15993 0.15996 0.15998 0.15999 0.16002 0.16004 0.16013 0.16040 0.16057 0.16081 0.16224 0.16442 0.21143 0.21921 0.22012 0.22565 0.22668 0.23012 0.23457 0.23712 0.24353 0.24540 0.24711 0.24844 0.24980 0.25001 0.25078 0.25366 0.25887 0.26521 0.27539 0.30339 0.31754 0.33217 0.34026 0.34499 0.34614 0.34738 0.34789 0.34883 0.35094 0.35242 0.35692 0.35767 0.35779 0.35784 0.35838 0.35874 0.35890 0.35948 0.36003 0.36373 0.36532 0.37656 0.40180 0.41282 0.42146 0.43214 0.43504 0.43517 0.43753 0.45089 0.46002 0.47075 0.47495 0.47597 0.47877 0.48045 0.48145 0.48446 0.48751 0.48799 0.50636 0.51049 0.53255 0.57720 0.58832 0.60563 0.69823 0.91167 1.03783 -1.81821298e-09 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 3.32222 2.72866 2.54198 2.64477 2.71607 2.54292 2.72010 2.29301 2.58563 2.66743 2.57959 2.69910 2.60616 2.50184 2.64496 2.85556 2.64267 2.64130 2.05808 2.05918 2.62666 2.04739 2.62409 2.04514 2.68050 2.63997 2.64072 2.63688 2.04846 2.04830 2.59589 2.03621 2.03433 2.62945 2.04630 2.62622 2.04283 2.62917 2.04513 2.63132 2.04552 2.06364 2.06719 2.06026 2.06166 2.06242 2.05594 2.03413 1.91316 2.00134 2.09696 1.94772 2.23797 2.00543 2.05591 2.14478 1.82327 2.13063 2.06341 2.08914 2.10507 2.06885 2.10853 1.94537 1.83407 1.91409 1.93267 1.94091 1.89320 2.11623 2.06821 2.09832 2.09512 2.07427 2.11371 2.15732 2.16319 1.96265 2.10194 2.08896 2.09228 2.09159 2.09304 2.09855 2.09107 2.09065 2.10143 1.87476 2.12201 2.28595 1.81634 2.22688 2.23987 2.09647 2.09973 2.08669 2.09595 2.07965 2.10758 2.18109 1.94903 2.15202 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0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00004 0.00001 0.00002 0.00002 0.00008 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006 -0.00000 -0.00002 -0.00004 -0.00005 -0.00004 0.00004 0.00007 -0.00001 -0.00001 -0.00005 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00004 -0.00009 -0.00003 -0.00001 -0.00003 -0.00001 0.00007 0.00010 0.00009 0.00007 0.00010 0.00009 0.00001 0.00000 0.00001 -0.00000 0.00003 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00000 0.00008 0.00005 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00000 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.32223 2.72867 2.54198 2.64478 2.71608 2.54291 2.72011 2.29300 2.58563 2.66744 2.57958 2.69908 2.60616 2.50183 2.64497 2.85554 2.64266 2.64129 2.05808 2.05918 2.62667 2.04738 2.62409 2.04514 2.68051 2.63997 2.64071 2.63687 2.04846 2.04830 2.59590 2.03621 2.03432 2.62945 2.04630 2.62623 2.04283 2.62917 2.04513 2.63131 2.04552 2.06364 2.06719 2.06026 2.06165 2.06242 2.05594 2.03412 1.91315 2.00133 2.09696 1.94772 2.23797 2.00543 2.05591 2.14479 1.82327 2.13061 2.06341 2.08916 2.10506 2.06886 2.10853 1.94538 1.83408 1.91407 1.93269 1.94089 1.89319 2.11623 2.06822 2.09832 2.09512 2.07428 2.11370 2.15732 2.16319 1.96265 2.10194 2.08896 2.09228 2.09159 2.09304 2.09854 2.09107 2.09066 2.10142 1.87477 2.12201 2.28594 1.81634 2.22688 2.23987 2.09648 2.09972 2.08669 2.09595 2.07965 2.10758 2.18110 1.94903 2.15201 2.08559 2.10116 2.09620 2.08695 2.10117 2.09500 2.08712 2.08713 2.10893 1.93259 1.92086 1.83778 1.92044 1.92929 1.92149 1.93036 1.93050 1.83559 1.90517 1.93000 1.93173 -1.33589 2.85295 0.82118 -0.20370 2.94686 1.68012 -1.86050 -0.94477 1.18238 -3.03046 0.01708 3.11063 1.04391 -1.06898 3.12799 3.11568 0.00645 2.61910 -0.51858 -0.56080 2.58471 -0.00750 3.10461 -3.11346 -0.00135 -2.43119 0.66952 1.13208 -2.05039 0.28685 -2.90185 2.99537 -0.19332 -3.13655 -0.00300 -0.01564 -3.11541 3.12922 0.02944 2.52782 -1.72023 0.38605 -0.61708 1.41806 -2.75884 -0.02749 -3.13801 3.11728 0.00676 -3.11169 0.01603 -0.01106 3.11666 0.00702 -3.13035 3.11701 -0.02036 -0.01010 3.14056 -3.13750 0.01316 3.13217 0.00409 -0.00135 -3.12943 3.12911 -0.03887 -0.01640 3.09880 3.13837 -0.00570 0.00067 3.13978 0.01212 -3.13859 -3.13371 -0.00124 0.00517 3.13311 -3.10315 0.02479 0.01969 3.13802 -3.09571 0.02261 0.01153 3.14045 -3.12754 0.00138 3.12930 -0.00742 0.01091 -3.12581 3.13827 -0.00820 0.00930 -3.13716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000678 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.532150e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 1.4439 1.3452 1.3996 1.4373 1.3457 1.4394 1.2134 1.3683 1.4115 1.3651 1.4283 1.3791 1.3239 1.3997 1.5111 1.3984 1.3977 1.0891 1.0897 1.39 1.0834 1.3886 1.0822 1.4185 1.397 1.3974 1.3954 1.084 1.0839 1.3737 1.0775 1.0765 1.3914 1.0829 1.3897 1.081 1.3913 1.0822 1.3924 1.0824 1.092 1.0939 1.0902 1.091 1.0914 1.088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 116.5473 109.6159 114.6685 120.1467 111.5962 128.2264 114.9026 117.7951 122.8871 104.4655 122.0764 118.2246 119.6987 120.6116 118.5364 120.8099 111.4614 105.0842 109.6691 110.7341 111.2057 108.4723 121.2511 118.4999 120.2249 120.0417 118.8469 121.1065 123.6052 123.9414 112.4517 120.4323 119.6885 119.8788 119.8394 119.9222 120.2379 119.8096 119.7855 120.4028 107.4161 121.582 130.9751 104.0688 127.5908 128.3352 120.1191 120.3055 119.5582 120.0893 119.1551 120.7555 124.9674 111.671 123.3014 119.4958 120.3875 120.1033 119.5735 120.3884 120.0341 119.5831 119.5837 120.8326 110.7292 110.0572 105.2971 110.0331 110.5404 110.0933 110.6016 110.6099 105.1721 109.1575 110.5806 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 -76.5429 163.461 47.0488 -11.6723 168.8381 96.2658 -106.5971 -54.128 67.7488 -173.6294 0.9789 178.227 59.8137 -61.2457 179.2226 178.513 0.3655 150.0641 -29.7119 -32.1286 148.0954 -0.4284 177.8818 -178.3891 -0.0789 -139.2978 38.361 64.8626 -117.4787 16.4361 -166.2621 171.6231 -11.0751 -179.7085 -0.1666 -0.8945 -178.4996 179.2925 1.6874 144.8294 -98.5673 22.1143 -35.3603 81.243 -158.0754 -1.5755 -179.7948 178.6069 0.3876 -178.288 0.9175 -0.6341 178.5714 0.4021 -179.3558 178.591 -1.1669 -0.5784 179.9413 -179.7657 0.7541 179.4581 0.2344 -0.0819 -179.3057 179.2853 -2.2269 -0.9391 177.5486 179.8154 -0.3277 0.0381 179.8951 0.6949 -179.8281 -179.548 -0.071 0.2982 179.5141 -177.795 1.4208 1.128 179.7948 -177.3711 1.2957 0.6605 179.9343 -179.1941 0.0797 179.2955 -0.4255 0.6249 -179.0961 179.8096 -0.4694 0.5331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0499291067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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4.033295 3.172047 4.313689 5.152461 3.747515 4.836742 4.188538 5.530139 4.926287 5.733238 5.977630 5.165171 3.471016 3.262120 5.516141 3.958010 4.982940 0.000000 10.066543 6.386535 3.987145 1.439414 2.660465 7.658810 3.568663 6.465245 5.425033 4.803661 5.088240 6.744830 5.729235 6.936971 7.904222 7.433771 6.994291 8.688393 8.332073 9.192545 7.068091 2.345111 9.700154 7.707053 9.022793 4.623362 0.000000 10.129782 2.022273 4.775613 4.424161 2.651968 5.067372 3.433301 3.752501 2.152858 3.126223 1.089089 2.973530 4.368557 3.225225 6.129977 4.255197 4.823480 5.425434 4.456472 7.366345 6.204193 3.278671 8.476137 7.481335 8.516599 5.127188 4.941255 0.000000 8.428549 2.081236 3.609730 3.574487 2.758106 3.831474 2.529208 2.474028 2.159164 2.687178 1.089669 3.398129 4.066400 2.575960 4.657741 4.564964 4.830901 4.554431 3.984134 5.969227 4.530092 2.690766 6.956368 5.761667 6.858591 3.594710 4.394229 1.767916 0.000000 10.305526 2.519300 5.641273 6.490842 4.888224 4.915545 4.590679 4.020695 2.139007 3.379135 2.688350 1.083430 3.860642 3.213936 6.101741 2.149885 3.394410 4.862031 3.848323 6.924131 6.732099 5.206217 8.170444 7.999702 8.637154 5.957508 7.389484 3.003880 3.704336 0.000000 9.064359 5.743987 2.524369 4.386356 4.248373 6.403544 2.620275 5.496650 3.402146 2.141144 4.686773 3.859338 1.082244 5.957938 6.662482 3.397840 2.156917 7.294639 7.081364 7.412068 6.555273 3.645378 8.016514 7.214504 7.916303 3.627985 5.642031 5.208618 4.741415 4.942554 0.000000 10.853891 4.824316 5.992366 7.421373 6.056339 6.308113 5.293793 5.618715 3.407872 3.866021 4.663175 2.147151 3.392733 5.195010 7.203126 1.083999 2.155360 6.378674 5.704745 7.733066 7.861353 6.173930 8.816641 8.917122 9.348545 6.541224 8.483622 5.049063 5.504561 2.476167 4.298997 0.000000 10.271023 6.058685 4.806033 6.605646 5.817606 6.941578 4.572061 6.212824 3.893714 3.394908 5.404372 3.395290 2.144406 6.295565 7.441285 2.157034 1.083916 7.448570 7.090741 7.947209 7.779559 5.589229 8.734187 8.565957 9.011920 5.613895 7.786869 5.889573 5.894769 4.294519 2.486241 2.489813 0.000000 6.756263 4.540797 7.459400 8.659842 8.320135 2.136604 7.163231 3.273297 6.001502 6.760396 5.612162 6.054029 7.450422 3.266934 2.809294 6.812793 7.470630 1.077516 2.233661 2.874220 4.092219 8.010517 4.169515 5.089697 5.111049 6.539853 9.685746 6.490175 5.617886 5.767562 8.174853 7.130837 8.223121 0.000000 9.073612 2.838425 7.461535 8.222930 7.193449 3.257530 6.682932 3.312462 4.833039 6.022769 4.246433 4.630006 6.848695 2.243639 4.606580 5.655990 6.689073 2.209161 1.076519 5.219210 5.623630 7.285396 6.598702 6.923409 7.331893 6.982703 9.065604 4.809794 4.692351 3.944902 7.801419 5.869607 7.563678 2.748220 0.000000 4.871101 5.900064 7.002773 8.702684 8.842812 2.673664 7.155816 3.945896 6.555962 6.867635 6.558032 6.699336 7.264348 4.586470 2.156599 7.105969 7.373146 2.799504 4.095446 1.082854 3.401900 8.234248 2.143654 3.872432 3.383493 5.910915 9.913630 7.597820 6.380731 6.763036 7.734621 7.482491 7.930957 2.391079 4.848037 0.000000 4.881957 4.639959 4.303842 5.093901 5.836332 2.638312 4.456448 2.562282 5.051965 5.015741 4.558664 6.053756 5.960040 3.796702 2.143182 6.857292 6.811654 3.914267 4.521478 3.392646 1.081020 5.069209 3.872355 2.153251 3.390443 3.030484 6.093077 5.446690 3.723063 6.408968 6.242528 7.727985 7.655228 4.531955 5.567573 4.288295 0.000000 2.864034 7.965634 7.729407 9.517694 10.187424 4.586398 8.276233 5.733046 8.310416 8.281297 8.370355 8.649923 8.560860 6.680387 3.399570 8.920578 8.870507 5.087708 6.416518 2.151937 3.873635 9.356343 1.082238 3.399328 2.148804 6.455685 10.738988 9.433629 7.962244 8.904300 8.752676 9.385301 9.300859 4.680848 7.243005 2.473175 4.954564 0.000000 2.863973 7.090842 5.371280 6.367621 7.711527 4.576808 6.071578 4.890664 7.171678 6.802197 6.915829 8.148195 7.455648 6.174993 3.398560 8.704070 8.381422 5.793450 6.712379 3.872526 2.150581 6.722928 3.398907 1.082444 2.149265 3.954412 7.346681 7.807413 6.045344 8.633035 7.429844 9.563449 9.034329 6.080783 7.761215 4.954798 2.490114 4.288878 0.000000 5.886389 4.449094 2.090314 3.978207 4.621179 3.466209 2.542441 2.841887 3.529893 2.942269 3.839032 4.510375 3.550737 3.964954 3.317540 4.932989 4.517722 4.728391 5.013599 4.292074 2.899484 3.674390 4.829577 3.632374 4.540505 1.092030 5.343730 4.793995 3.253083 5.236374 3.687934 5.886195 5.257566 5.529445 6.026630 4.945973 2.617077 5.766430 3.925247 0.000000 6.126522 5.167382 2.083473 2.880131 4.256388 4.513720 2.641367 3.777109 4.421903 3.736375 4.337414 5.671807 4.562998 4.880594 4.253305 6.250704 5.773921 5.822484 6.053139 5.371759 3.294235 3.169724 5.697541 3.788953 5.012809 1.093909 4.089093 5.059018 3.419729 6.375810 4.509768 7.283779 6.543285 6.638016 7.061084 6.207887 2.595032 6.706291 3.602712 1.790978 0.000000 5.592323 6.162545 2.020204 3.958151 5.319920 5.044999 3.227460 4.570671 4.976464 4.010040 5.373635 5.990515 4.292819 5.737552 4.523518 6.189435 5.431137 6.365238 6.772452 5.277803 3.730352 4.158166 5.370647 3.842037 4.713669 1.090241 5.297497 6.201984 4.679782 6.836937 3.951378 7.155161 5.955643 7.063319 7.801770 6.072865 3.524549 6.223463 3.729500 1.793494 1.790172 0.000000 11.000089 6.823932 4.441282 2.089804 2.651956 8.410029 3.925160 7.157901 5.644405 4.992663 5.456797 6.863004 5.778009 7.515975 8.738081 7.455219 6.980570 9.386596 8.927097 10.012872 7.983345 2.640132 10.566243 8.656716 9.941706 5.323124 1.090981 5.166147 4.943128 7.527356 5.659103 8.467272 7.710081 10.413812 9.598342 10.680036 7.031512 11.590131 8.333391 6.022778 4.948466 5.979285 0.000000 10.216718 5.956229 4.551288 2.090215 2.659756 7.421802 3.914011 6.214275 5.396602 5.047796 4.769068 6.718470 6.149904 6.566228 7.776650 7.581238 7.336412 8.358085 7.925341 9.123156 6.985550 2.650718 9.713164 7.732781 9.082755 5.003948 1.091387 4.507346 4.060856 7.221855 6.236129 8.607828 8.219117 9.356529 8.598871 9.820452 5.948469 10.777513 7.417904 5.576492 4.345738 5.798115 1.778440 0.000000 9.927728 7.246984 4.379928 2.018730 3.717354 8.163581 4.273242 7.065356 6.326814 5.610109 5.996469 7.671732 6.462090 7.671239 8.241222 8.317076 7.784819 9.271889 9.041413 9.492751 7.259189 3.223440 9.858041 7.721365 9.045454 4.866810 1.087955 5.934835 5.203241 8.347162 6.245211 9.382978 8.527835 10.224294 9.831576 10.294809 6.305737 10.887330 7.217686 5.717443 4.236437 5.369156 1.791191 1.792602 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:6.015,1.954,.7206;-1.6514,-2.3431,-1.5801;-1.4553,2.1827,1.1136;-2.7365,3.1241,-.8847;-4.0433,1.2766,-1.0684;1.6457,-1.7812,-.8047;-2.2897,1.3207,.3927;.368,-1.314,-.9503;-2.6002,-1.1146,.3055;-2.5719,.078,1.0376;-2.3574,-1.1468,-1.1856;-2.8668,-2.3046,.99;-2.7695,.0735,2.4213;-.3314,-2.3745,-1.3232;2.6854,-.8996,-.4382;-3.0667,-2.3162,2.3655;-3.0105,-1.1221,3.0852;1.7298,-3.1128,-1.0934;.4688,-3.5408,-1.4307;3.7795,-1.3626,.2968;2.6155,.4456,-.8101;-3.1189,1.8756,-.5594;4.808,-.4911,.6418;3.6326,1.3216,-.4503;4.7258,.847,.2697;-.0988,2.0289,.6642;-3.5356,3.7505,-1.9049;-3.3004,-1.182,-1.7291;-1.8023,-.2684,-1.5136;-2.8865,-3.2308,.4282;-2.7178,1.0111,2.9592;-3.2616,-3.2525,2.8757;-3.1621,-1.1209,4.1585;2.6699,-3.6384,-1.0635;.1548,-4.5279,-1.7236;3.8218,-2.3944,.6226;1.7644,.7908,-1.3802;5.656,-.8443,1.214;3.5839,2.3644,-.7367;.2093,.9826,.716;.001,2.3986,-.3605;.4996,2.638,1.3421;-4.5768,3.822,-1.5871;-3.4835,3.1835,-2.836;-3.1063,4.7418,-2.0342; 0.2333683 0.1094883 0.0913345 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 8.26713386e-01 -2.72115536e-01 1.86602054e-02 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 -0.010679170 0.005719055 0.008187292 0.007480954 -0.008297673 -0.006046620 -0.006119977 0.016106933 0.006505529 -0.007843231 0.005003372 0.009673271 0.013403515 -0.008106130 -0.005533496 -0.011211500 0.001480301 0.001647296 0.005946173 -0.008521341 -0.004026432 0.010052599 0.011429318 0.012762810 0.000955354 -0.001896630 0.000156197 -0.000380566 0.000266606 -0.004280900 0.006971999 0.005095407 0.007877635 0.000490426 -0.004146686 -0.003473427 0.000068334 0.005360520 0.001964197 0.000894006 -0.006403245 -0.006509408 -0.002476412 0.000627758 0.001772999 -0.000056382 0.000014344 -0.005344461 -0.000449553 0.004745679 -0.002476852 -0.008399446 -0.006965017 -0.007612709 0.003273036 -0.004630100 -0.006110407 -0.002353882 -0.000413129 -0.005386982 0.004560006 -0.000287189 0.003638828 -0.003413885 0.000610727 -0.003596095 -0.004430752 0.000343801 -0.003443991 0.002219122 0.000649336 0.005022564 0.004680344 -0.002402428 -0.003371513 -0.011940851 -0.003857637 0.002576570 0.008306619 -0.002556027 0.009167121 0.000497557 -0.000011778 0.000028395 -0.000378152 0.000165932 -0.000479361 -0.000313624 -0.001789066 0.000753247 -0.000391897 -0.000174523 0.002013476 -0.000009109 0.000094042 -0.001643995 -0.000062004 0.001414056 -0.000730014 -0.000402766 0.000265932 0.000270151 0.000752325 -0.000140622 -0.000148567 0.000404407 -0.000475780 -0.000868097 0.000754530 -0.000101672 -0.000566237 -0.001152902 0.000405051 0.000021582 -0.000292203 0.000434857 0.001168554 0.001074332 -0.000489793 -0.001568349 0.002117586 -0.000781576 0.000848159 -0.000238259 0.001818868 0.000534937 0.000253420 0.000929299 -0.002400427 -0.000854192 -0.001400101 -0.002003397 -0.001305927 0.000866949 0.001030924 0.016106933 0.004720674 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1660.52623581633 -1660.52623675758 -0.000000941252 -1660.52623674224 0.000000015339 -1660.52623677249 -0.000000030249 -1660.52623677321 -0.000000000719 -1660.52623677330 -0.000000000093 -1660.52623677313 0.000000000169 -1660.52623677314 -0.000000000013 -1660.52623677318 -0.000000000032 -1660.52623677 9 1.654650611375e+03 -9.094018351932e+03 3.178761372660e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414477397 LenY= 1413933491 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) PT162437.600S Mon Oct 7 19:30:00 2024 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 0.367997 -0.082917 0.258179 -0.096868 -0.274300 0.614087 -0.362574 -0.276183 0.236182 0.038619 -0.451441 0.034262 -0.096073 -0.145293 -1.077043 -0.420405 -0.185917 -0.029219 -0.177098 -0.044636 0.539293 0.066020 -0.866888 -0.668391 0.897677 -0.353082 -0.124749 0.211226 0.157260 0.125933 0.137531 0.123188 0.126346 0.128077 0.127917 0.122169 0.144069 0.150602 0.149424 0.190830 0.149968 0.159514 0.162311 0.160640 0.153758 -0.00000 -101.56289 -19.17788 -19.17366 -19.16229 -19.10660 -14.40922 -14.40053 -14.33596 -10.32967 -10.26100 -10.25117 -10.24514 -10.23036 -10.23017 -10.22560 -10.22458 -10.21836 -10.20624 -10.20568 -10.20490 -10.20104 -10.19227 -10.18110 -10.18037 -10.17970 -10.17934 -10.17826 -9.47744 -7.24204 -7.23225 -7.23196 -1.13528 -1.09257 -1.09214 -1.05713 -1.02903 -0.91313 -0.90738 -0.87799 -0.85560 -0.83177 -0.80673 -0.78254 -0.78073 -0.76671 -0.74049 -0.72742 -0.70322 -0.69356 -0.65563 -0.64177 -0.63403 -0.61755 -0.60766 -0.58122 -0.57276 -0.56792 -0.55732 -0.54035 -0.52628 -0.51111 -0.50510 -0.50020 -0.49153 -0.48134 -0.47917 -0.47218 -0.46950 -0.46772 -0.45740 -0.45410 -0.45161 -0.44737 -0.44520 -0.43916 -0.43324 -0.41973 -0.41379 -0.41297 -0.40265 -0.39161 -0.38869 -0.38005 -0.37697 -0.37185 -0.36456 -0.35845 -0.34882 -0.34020 -0.32670 -0.31788 -0.31534 -0.30788 -0.29361 -0.28684 -0.28293 -0.28042 -0.26684 -0.25706 -0.23982 -0.22772 -0.04881 -0.04273 -0.02688 -0.02180 -0.00981 0.00055 0.00479 0.00594 0.00824 0.01138 0.01760 0.02168 0.02761 0.03087 0.03215 0.03305 0.03657 0.04091 0.04348 0.04801 0.04888 0.05196 0.05398 0.05877 0.06247 0.06579 0.06759 0.07202 0.07437 0.07886 0.08101 0.08402 0.08848 0.09210 0.09324 0.09615 0.10099 0.10653 0.10909 0.11200 0.11316 0.11664 0.11804 0.12365 0.12535 0.12815 0.12925 0.13078 0.13260 0.13863 0.14135 0.14172 0.14312 0.14869 0.14939 0.15132 0.15470 0.15661 0.15844 0.16260 0.16455 0.16752 0.16937 0.17609 0.17725 0.17845 0.18139 0.18232 0.18547 0.18736 0.19007 0.19106 0.19324 0.19525 0.19658 0.19998 0.20243 0.20579 0.20733 0.20931 0.21205 0.21312 0.21701 0.21849 0.21933 0.22008 0.22314 0.22535 0.22841 0.23177 0.23403 0.24138 0.24201 0.24233 0.24543 0.24759 0.25242 0.25399 0.25508 0.25930 0.26045 0.26304 0.27104 0.27356 0.27480 0.27608 0.28021 0.28326 0.28620 0.28715 0.28970 0.29254 0.29700 0.29811 0.30118 0.30670 0.31086 0.31363 0.31706 0.32272 0.32456 0.32553 0.33040 0.33485 0.33565 0.33844 0.34463 0.34589 0.35003 0.35187 0.35583 0.35818 0.36149 0.36568 0.37158 0.37211 0.37729 0.37874 0.38361 0.38687 0.38935 0.39611 0.40331 0.40439 0.41327 0.41826 0.42711 0.43008 0.44007 0.44077 0.44729 0.45031 0.45471 0.46123 0.46489 0.47041 0.47697 0.48464 0.48756 0.49151 0.49419 0.50341 0.50631 0.51694 0.51716 0.52128 0.52808 0.53248 0.54171 0.54375 0.55461 0.55530 0.56406 0.56930 0.57238 0.57609 0.58264 0.58526 0.59086 0.59491 0.59687 0.60598 0.61250 0.61355 0.61975 0.62925 0.63138 0.63213 0.63606 0.64357 0.64891 0.65765 0.66487 0.66963 0.67115 0.68002 0.68039 0.68246 0.68619 0.69323 0.69432 0.69988 0.70439 0.70996 0.71336 0.71743 0.72085 0.72121 0.72710 0.73006 0.73924 0.74016 0.74492 0.75012 0.75421 0.76318 0.76580 0.77150 0.77356 0.78064 0.78679 0.79342 0.79925 0.80849 0.81122 0.81692 0.82695 0.83065 0.83375 0.83951 0.84644 0.85275 0.85397 0.85977 0.86586 0.86782 0.87432 0.88251 0.89567 0.89770 0.90009 0.90739 0.91544 0.92153 0.92354 0.93550 0.94528 0.94946 0.95461 0.95993 0.96662 0.97502 0.98535 0.98879 0.99737 1.00026 1.01109 1.01798 1.02511 1.02906 1.03860 1.04026 1.04285 1.05157 1.05307 1.05812 1.06399 1.06866 1.07988 1.09279 1.09783 1.10452 1.10561 1.11472 1.11581 1.12073 1.13682 1.14146 1.14691 1.15393 1.16735 1.17262 1.19115 1.19845 1.20248 1.20832 1.21565 1.22668 1.23640 1.23872 1.24503 1.26444 1.26885 1.27404 1.28443 1.30514 1.31126 1.31729 1.33925 1.34339 1.34909 1.36051 1.38418 1.38542 1.40138 1.40484 1.42320 1.43964 1.44119 1.45429 1.46090 1.46907 1.47383 1.48677 1.49102 1.49755 1.49846 1.50693 1.51369 1.51972 1.52957 1.54239 1.54743 1.55379 1.55514 1.56325 1.57376 1.58215 1.58847 1.59106 1.59365 1.59866 1.60375 1.60717 1.61271 1.62005 1.62851 1.63358 1.65134 1.65653 1.66291 1.68337 1.68591 1.68818 1.69708 1.70266 1.70985 1.71228 1.71724 1.73306 1.74006 1.75446 1.75853 1.76794 1.77054 1.77411 1.78090 1.78603 1.79315 1.80554 1.80718 1.82709 1.84170 1.84486 1.85600 1.86054 1.86944 1.88446 1.89349 1.89533 1.90239 1.90607 1.91170 1.91480 1.92954 1.92991 1.93934 1.94880 1.95479 1.96016 1.96242 1.97139 1.97648 1.99285 2.00391 2.00910 2.01237 2.02493 2.02959 2.04207 2.04370 2.04871 2.05580 2.06016 2.06749 2.07478 2.08883 2.10905 2.10928 2.12269 2.12483 2.14187 2.14697 2.17729 2.18550 2.18847 2.19302 2.21481 2.22740 2.24834 2.25699 2.27052 2.27965 2.28447 2.30347 2.31483 2.33739 2.36019 2.38176 2.39667 2.40165 2.40728 2.40965 2.42494 2.42764 2.45427 2.46261 2.47595 2.48200 2.49240 2.50315 2.51427 2.53195 2.53568 2.54069 2.54463 2.55266 2.56002 2.56320 2.59218 2.59553 2.60927 2.61494 2.62480 2.63409 2.64274 2.64898 2.66201 2.66740 2.67788 2.68383 2.69791 2.70746 2.71129 2.72100 2.73141 2.73716 2.74072 2.74815 2.75340 2.76369 2.76836 2.77922 2.79155 2.79450 2.80155 2.80721 2.81876 2.82009 2.82718 2.84214 2.85239 2.85944 2.86550 2.87489 2.87715 2.87973 2.88927 2.89264 2.90182 2.91181 2.91724 2.93124 2.94234 2.95850 2.96799 2.97213 3.00595 3.02190 3.02429 3.04131 3.05431 3.06775 3.07421 3.09084 3.09901 3.11279 3.11835 3.13682 3.15620 3.17437 3.18641 3.19471 3.20203 3.21309 3.22302 3.23342 3.25316 3.28293 3.32387 3.34274 3.34729 3.36647 3.37458 3.38839 3.39947 3.41054 3.43899 3.45935 3.46400 3.50793 3.52296 3.53483 3.55911 3.56260 3.59512 3.60486 3.64803 3.71271 3.72989 3.76016 3.77208 3.79823 3.81315 3.82444 3.84306 3.87481 3.90100 3.91936 3.93350 3.94055 3.97700 4.02223 4.03938 4.05002 4.05640 4.06533 4.08990 4.11195 4.12091 4.14818 4.15620 4.16380 4.20523 4.21009 4.29665 4.35554 4.58359 4.65539 4.82749 4.85583 4.95081 5.03038 5.10323 5.12075 5.13379 5.15045 5.25806 5.35607 5.39297 5.46705 5.47773 5.62409 5.84067 5.85147 5.88753 9.77632 23.56245 23.63789 23.79041 23.85711 23.88529 23.91131 23.91453 23.93287 23.94730 23.95898 23.97683 23.99342 24.02231 24.07477 24.08348 24.10107 24.16071 24.17637 24.19402 25.83238 26.12880 26.61350 35.54045 35.55064 35.60927 49.92178 49.93824 49.97098 50.04035 215.76784 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 0.377511 -0.093506 0.230986 -0.113634 -0.272213 0.582132 -0.338632 -0.265319 0.203815 -0.048928 -0.448125 0.061954 -0.077353 -0.163376 -1.059530 -0.409003 -0.172401 -0.028607 -0.146065 -0.011757 0.500401 0.110979 -0.892294 -0.687000 0.918808 -0.365985 -0.118428 0.214251 0.157677 0.128018 0.141351 0.125154 0.128359 0.130063 0.129970 0.123594 0.149691 0.153074 0.151678 0.188574 0.159416 0.161075 0.164469 0.163559 0.155597 -0.00000 8.03984331e-01 -3.26905515e-01 -1.48079673e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0435 -0.8309 -0.0376 2.2063 -175.4051 -147.6557 -160.3212 -11.9344 -1.1302 -8.8652 -14.2777 13.4716 0.8061 -11.9344 -1.1302 -8.8652 -2.9138 20.2437 9.8401 -18.6753 -26.0922 9.7178 -32.0872 22.8058 -30.6969 18.2494 -10729.3553 -3772.2691 -1768.2887 -353.6065 116.2769 -185.3847 -81.6731 11.2276 -62.1143 -2158.9998 -1952.5392 -934.4246 -105.9481 64.5115 -35.2230 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1660.5262368 3.106E-9 3.012E-6 -8.7872543,-1.3896984,10.1769527,3.742224,11.0991599,1.0006184 C01 [X(C19H18Cl1N3O4)] -0.8028484 -0.2977549 -0.1423156 0.000000138 0.000000087 0.000000995 -0.000001039 -0.000003074 -0.000003164 -0.000001577 0.000002724 0.000002465 -0.000003702 0.000000188 -0.000007260 -0.000004273 0.000000349 -0.000001707 0.000003449 0.000000629 -0.000003461 -0.000000090 -0.000003747 -0.000011622 0.000000772 -0.000006952 -0.000000254 0.000000035 -0.000007537 -0.000009823 -0.000000457 0.000006391 0.000010594 0.000003447 0.000007570 -0.000000441 -0.000001616 -0.000001464 0.000005727 0.000000370 -0.000004764 0.000002255 -0.000001905 0.000009847 0.000002239 -0.000001959 -0.000000001 0.000001525 -0.000000643 0.000003259 -0.000000183 -0.000000051 -0.000000160 -0.000003241 -0.000003911 0.000003645 0.000005862 0.000002165 -0.000005685 -0.000001403 -0.000000070 0.000001295 0.000001471 -0.000000401 -0.000001201 -0.000001468 0.000007470 -0.000000094 0.000008991 -0.000000493 -0.000000034 0.000000351 -0.000000744 0.000000518 0.000000506 0.000001619 -0.000000728 0.000000231 0.000000329 -0.000001373 0.000000120 0.000005092 -0.000001795 0.000000044 0.000000319 -0.000000596 0.000001073 -0.000001368 0.000000199 0.000001644 -0.000000152 0.000000772 -0.000000386 0.000000059 0.000000753 -0.000000945 -0.000000493 0.000000453 -0.000000195 -0.000000828 -0.000000193 -0.000000345 0.000000306 -0.000000234 -0.000001143 -0.000000927 -0.000000310 0.000000893 -0.000000159 0.000000030 0.000000209 0.000001078 0.000001106 0.000000554 0.000000350 -0.000000331 0.000000343 0.000000964 -0.000000378 0.000000270 -0.000000967 -0.000000328 -0.000000399 0.000000286 0.000000356 -0.000000242 0.000000225 0.000000070 0.000000415 -0.000000329 0.000000173 -0.000000466 -0.000000548 0.000000316 0.000000025 0.000000228 0.000000252 -0.000000656 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:-5.8139,.5894,2.4174;1.8262,-2.2122,-1.6213;1.3776,2.2398,1.1637;3.1381,1.1664,2.67;4.3101,.3382,.9107;-1.5089,-1.8047,-.9148;2.284,1.3404,.5907;-.1993,-1.5026,-.6583;2.4218,.1556,-1.5569;2.3213,1.3517,-.8371;2.5148,-1.188,-.8717;2.4392,.2237,-2.9536;2.2054,2.5776,-1.4983;.4836,-2.2174,-1.5389;-2.5346,-1.2353,-.1298;2.3267,1.4395,-3.6177;2.202,2.6213,-2.8863;-1.6267,-2.7017,-1.937;-.3582,-2.9942,-2.3756;-3.7965,-.9962,-.6796;-2.2827,-.9052,1.2045;3.3435,.9147,1.3642;-4.8072,-.4485,.1043;-3.2854,-.3407,1.9838;-4.5439,-.12,1.4303;.1473,1.5598,1.4634;4.1889,.7111,3.5421;3.5497,-1.523,-.8187;2.1143,-1.1427,.1407;2.5134,-.6998,-3.5153;2.1062,3.4808,-.9103;2.3323,1.4663,-4.7014;2.1109,3.5741,-3.3948;-2.5868,-3.0773,-2.2504;-.0622,-3.6669,-3.1622;-3.9877,-1.2126,-1.7232;-1.3026,-1.0968,1.6184;-5.7853,-.2584,-.3181;-3.0958,-.084,3.0182;-.2426,1.0569,.5759;.3059,.8338,2.2662;-.5392,2.3396,1.7939;5.1357,1.1873,3.2835;4.3024,-.3722,3.4738;3.875,1.0022,4.5423; Gaussian 16 GINC-HAMILTON22 APULGAR Optimization pyraclostrobin CONF87 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:-5.8139,.5894,2.4174;1.8262,-2.2122,-1.6213;1.3776,2.2398,1.1637;3.1381,1.1664,2.67;4.3101,.3382,.9107;-1.5089,-1.8047,-.9148;2.284,1.3404,.5907;-.1993,-1.5026,-.6583;2.4218,.1556,-1.5569;2.3213,1.3517,-.8371;2.5148,-1.188,-.8717;2.4392,.2237,-2.9536;2.2054,2.5776,-1.4983;.4836,-2.2174,-1.5389;-2.5346,-1.2353,-.1298;2.3267,1.4395,-3.6177;2.202,2.6213,-2.8863;-1.6267,-2.7017,-1.937;-.3582,-2.9942,-2.3756;-3.7965,-.9962,-.6796;-2.2827,-.9052,1.2045;3.3435,.9147,1.3642;-4.8072,-.4485,.1043;-3.2854,-.3407,1.9838;-4.5439,-.12,1.4303;.1473,1.5598,1.4634;4.1889,.7111,3.5421;3.5497,-1.523,-.8187;2.1143,-1.1427,.1407;2.5134,-.6998,-3.5153;2.1062,3.4808,-.9103;2.3323,1.4663,-4.7014;2.1109,3.5741,-3.3948;-2.5868,-3.0773,-2.2504;-.0622,-3.6669,-3.1622;-3.9877,-1.2126,-1.7232;-1.3026,-1.0968,1.6184;-5.7854,-.2584,-.3181;-3.0958,-.084,3.0182;-.2426,1.0569,.5759;.3059,.8338,2.2662;-.5392,2.3396,1.7939;5.1357,1.1873,3.2835;4.3025,-.3722,3.4738;3.875,1.0022,4.5423; Optimization pyraclostrobin CONF87 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: "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 1.4439 1.3452 1.3996 1.4373 1.3457 1.4394 1.2134 1.3683 1.4115 1.3651 1.4283 1.3791 1.3239 1.3997 1.5111 1.3984 1.3977 1.0891 1.0897 1.39 1.0834 1.3886 1.0822 1.4185 1.397 1.3974 1.3954 1.084 1.0839 1.3737 1.0775 1.0765 1.3914 1.0829 1.3897 1.081 1.3913 1.0822 1.3924 1.0824 1.092 1.0939 1.0902 1.091 1.0914 1.088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 45 116.5473 109.6159 114.6685 120.1467 111.5962 128.2264 114.9026 117.7951 122.8871 104.4655 122.0764 118.2246 119.6987 120.6116 118.5364 120.8099 111.4614 105.0842 109.6691 110.7341 111.2057 108.4723 121.2511 118.4999 120.2249 120.0417 118.8469 121.1065 123.6052 123.9414 112.4517 120.4323 119.6885 119.8788 119.8394 119.9222 120.2379 119.8096 119.7855 120.4028 107.4161 121.582 130.9751 104.0688 127.5908 128.3352 120.1191 120.3055 119.5582 120.0893 119.1551 120.7555 124.9674 111.671 123.3014 119.4958 120.3875 120.1033 119.5735 120.3884 120.0341 119.5831 119.5837 120.8326 110.7292 110.0572 105.2971 110.0331 110.5404 110.0933 110.6016 110.6099 105.1721 109.1575 110.5806 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 -76.5429 163.461 47.0488 -11.6723 168.8381 96.2658 -106.5971 -54.128 67.7488 -173.6294 0.9789 178.227 59.8137 -61.2457 179.2226 178.513 0.3655 150.0641 -29.7119 -32.1286 148.0954 -0.4284 177.8818 -178.3891 -0.0789 -139.2978 38.361 64.8626 -117.4787 16.4361 -166.2621 171.6231 -11.0751 -179.7085 -0.1666 -0.8945 -178.4996 179.2925 1.6874 144.8294 -98.5673 22.1143 -35.3603 81.243 -158.0754 -1.5755 -179.7948 178.6069 0.3876 -178.288 0.9175 -0.6341 178.5714 0.4021 -179.3558 178.591 -1.1669 -0.5784 179.9413 -179.7657 0.7541 179.4581 0.2344 -0.0819 -179.3057 179.2853 -2.2269 -0.9391 177.5486 179.8154 -0.3277 0.0381 179.8951 0.6949 -179.8281 -179.548 -0.071 0.2982 179.5141 -177.795 1.4208 1.128 179.7948 -177.3711 1.2957 0.6605 179.9343 -179.1941 0.0797 179.2955 -0.4255 0.6249 -179.0961 179.8096 -0.4694 0.5331 -179.7459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00554 0.00617 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 0.02250 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 0.07967 0.08344 0.08399 0.08455 0.08545 0.09053 0.10025 0.10145 0.10627 0.11063 0.11207 0.11534 0.11720 0.11784 0.12221 0.12465 0.12482 0.12773 0.12972 0.14212 0.16112 0.16982 0.17641 0.18298 0.18571 0.18774 0.18841 0.19046 0.19078 0.19177 0.19312 0.19728 0.19821 0.20698 0.21546 0.22462 0.23338 0.23962 0.24333 0.25132 0.25202 0.25441 0.25656 0.26313 0.26532 0.28192 0.28689 0.30914 0.31203 0.31590 0.32567 0.33221 0.33616 0.33887 0.33990 0.34028 0.34471 0.34637 0.34958 0.35264 0.35657 0.35781 0.35835 0.35926 0.36005 0.36184 0.36302 0.36481 0.36981 0.37188 0.37253 0.37579 0.38182 0.38631 0.40953 0.41485 0.41927 0.42881 0.43604 0.44858 0.45530 0.45613 0.46478 0.46710 0.46846 0.48116 0.49914 0.50220 0.51058 0.52606 0.57059 0.82665 0.87908 Angle between quadratic step and forces= 74.21 degrees. 1 2 0.00023831 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.32222 2.72866 2.54198 2.64477 2.71607 2.54292 2.72010 2.29301 2.58563 2.66743 2.57959 2.69910 2.60616 2.50184 2.64496 2.85556 2.64267 2.64130 2.05808 2.05918 2.62666 2.04739 2.62409 2.04514 2.68050 2.63997 2.64072 2.63688 2.04846 2.04830 2.59589 2.03621 2.03433 2.62945 2.04630 2.62622 2.04283 2.62917 2.04513 2.63132 2.04552 2.06364 2.06719 2.06026 2.06166 2.06242 2.05594 2.03413 1.91316 2.00134 2.09696 1.94772 2.23797 2.00543 2.05591 2.14478 1.82327 2.13063 2.06341 2.08914 2.10507 2.06885 2.10853 1.94537 1.83407 1.91409 1.93267 1.94091 1.89320 2.11623 2.06821 2.09832 2.09512 2.07427 2.11371 2.15732 2.16319 1.96265 2.10194 2.08896 2.09228 2.09159 2.09304 2.09855 2.09107 2.09065 2.10143 1.87476 2.12201 2.28595 1.81634 2.22688 2.23987 2.09647 2.09973 2.08669 2.09595 2.07965 2.10758 2.18109 1.94903 2.15202 2.08560 2.10116 2.09620 2.08695 2.10117 2.09499 2.08712 2.08713 2.10893 1.93259 1.92086 1.83778 1.92044 1.92929 1.92149 1.93036 1.93051 1.83560 1.90516 1.93000 1.93173 -1.33593 2.85293 0.82116 -0.20372 2.94678 1.68015 -1.86047 -0.94471 1.18244 -3.03041 0.01709 3.11065 1.04395 -1.06894 3.12802 3.11564 0.00638 2.61911 -0.51857 -0.56075 2.58475 -0.00748 3.10462 -3.11348 -0.00138 -2.43120 0.66953 1.13207 -2.05039 0.28686 -2.90182 2.99539 -0.19330 -3.13651 -0.00291 -0.01561 -3.11541 3.12924 0.02945 2.52775 -1.72032 0.38597 -0.61715 1.41796 -2.75894 -0.02750 -3.13801 3.11728 0.00676 -3.11171 0.01601 -0.01107 3.11666 0.00702 -3.13035 3.11700 -0.02037 -0.01010 3.14057 -3.13750 0.01316 3.13214 0.00409 -0.00143 -3.12947 3.12912 -0.03887 -0.01639 3.09881 3.13837 -0.00572 0.00066 3.13976 0.01213 -3.13859 -3.13370 -0.00124 0.00520 3.13311 -3.10311 0.02480 0.01969 3.13801 -3.09571 0.02261 0.01153 3.14045 -3.12753 0.00139 3.12930 -0.00743 0.01091 -3.12582 3.13827 -0.00819 0.00930 -3.13716 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00003 -0.00002 0.00013 0.00016 -0.00007 -0.00007 -0.00007 -0.00006 -0.00007 -0.00000 -0.00002 -0.00018 -0.00019 -0.00018 0.00001 0.00004 -0.00005 -0.00005 -0.00009 -0.00008 -0.00001 0.00000 0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00006 -0.00002 0.00000 -0.00003 -0.00001 0.00009 0.00012 0.00012 0.00010 0.00013 0.00013 0.00001 -0.00000 -0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00005 0.00004 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 3.32223 2.72867 2.54198 2.64479 2.71607 2.54290 2.72011 2.29300 2.58562 2.66744 2.57958 2.69907 2.60618 2.50183 2.64499 2.85554 2.64265 2.64129 2.05808 2.05918 2.62668 2.04738 2.62410 2.04515 2.68051 2.63997 2.64071 2.63687 2.04846 2.04830 2.59590 2.03621 2.03432 2.62945 2.04630 2.62623 2.04283 2.62917 2.04513 2.63131 2.04552 2.06364 2.06719 2.06026 2.06165 2.06242 2.05594 2.03412 1.91315 2.00134 2.09696 1.94772 2.23796 2.00543 2.05590 2.14479 1.82327 2.13060 2.06341 2.08917 2.10506 2.06886 2.10852 1.94538 1.83407 1.91407 1.93270 1.94089 1.89319 2.11623 2.06822 2.09832 2.09513 2.07428 2.11369 2.15732 2.16318 1.96265 2.10194 2.08896 2.09228 2.09159 2.09304 2.09855 2.09107 2.09065 2.10143 1.87477 2.12202 2.28593 1.81634 2.22689 2.23987 2.09647 2.09972 2.08669 2.09595 2.07965 2.10758 2.18111 1.94903 2.15200 2.08559 2.10116 2.09620 2.08695 2.10117 2.09500 2.08712 2.08713 2.10893 1.93260 1.92086 1.83778 1.92044 1.92929 1.92149 1.93036 1.93050 1.83559 1.90517 1.93000 1.93173 -1.33592 2.85291 0.82114 -0.20359 2.94694 1.68008 -1.86054 -0.94478 1.18238 -3.03047 0.01708 3.11063 1.04377 -1.06913 3.12785 3.11565 0.00642 2.61906 -0.51861 -0.56084 2.58467 -0.00749 3.10463 -3.11345 -0.00134 -2.43120 0.66951 1.13208 -2.05040 0.28684 -2.90185 2.99537 -0.19332 -3.13654 -0.00296 -0.01563 -3.11540 3.12921 0.02944 2.52784 -1.72020 0.38609 -0.61705 1.41809 -2.75881 -0.02749 -3.13801 3.11728 0.00675 -3.11168 0.01604 -0.01106 3.11666 0.00702 -3.13035 3.11701 -0.02036 -0.01010 3.14056 -3.13750 0.01315 3.13216 0.00411 -0.00138 -3.12944 3.12911 -0.03887 -0.01641 3.09880 3.13838 -0.00570 0.00068 3.13979 0.01213 -3.13858 -3.13370 -0.00123 0.00518 3.13310 -3.10315 0.02477 0.01969 3.13802 -3.09571 0.02261 0.01153 3.14044 -3.12754 0.00137 3.12930 -0.00742 0.01091 -3.12581 3.13827 -0.00820 0.00930 -3.13716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000855 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.991299e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 1.4439 1.3452 1.3996 1.4373 1.3457 1.4394 1.2134 1.3683 1.4115 1.3651 1.4283 1.3791 1.3239 1.3997 1.5111 1.3984 1.3977 1.0891 1.0897 1.39 1.0834 1.3886 1.0822 1.4185 1.397 1.3974 1.3954 1.084 1.0839 1.3737 1.0775 1.0765 1.3914 1.0829 1.3897 1.081 1.3913 1.0822 1.3924 1.0824 1.092 1.0939 1.0902 1.091 1.0914 1.088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 116.5473 109.6159 114.6685 120.1467 111.5962 128.2264 114.9026 117.7951 122.8871 104.4655 122.0764 118.2246 119.6987 120.6116 118.5364 120.8099 111.4614 105.0842 109.6691 110.7341 111.2057 108.4723 121.2511 118.4999 120.2249 120.0417 118.8469 121.1065 123.6052 123.9414 112.4517 120.4323 119.6885 119.8788 119.8394 119.9222 120.2379 119.8096 119.7855 120.4028 107.4161 121.582 130.9751 104.0688 127.5908 128.3352 120.1191 120.3055 119.5582 120.0893 119.1551 120.7555 124.9674 111.671 123.3014 119.4958 120.3875 120.1033 119.5735 120.3884 120.0341 119.5831 119.5837 120.8326 110.7292 110.0572 105.2971 110.0331 110.5404 110.0933 110.6016 110.6099 105.1721 109.1575 110.5806 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 -76.5429 163.461 47.0488 -11.6723 168.8381 96.2658 -106.5971 -54.128 67.7488 -173.6294 0.9789 178.227 59.8137 -61.2457 179.2226 178.513 0.3655 150.0641 -29.7119 -32.1286 148.0954 -0.4284 177.8818 -178.3891 -0.0789 -139.2978 38.361 64.8626 -117.4787 16.4361 -166.2621 171.6231 -11.0751 -179.7085 -0.1666 -0.8945 -178.4996 179.2925 1.6874 144.8294 -98.5673 22.1143 -35.3603 81.243 -158.0754 -1.5755 -179.7948 178.6069 0.3876 -178.288 0.9175 -0.6341 178.5714 0.4021 -179.3558 178.591 -1.1669 -0.5784 179.9413 -179.7657 0.7541 179.4581 0.2344 -0.0819 -179.3057 179.2853 -2.2269 -0.9391 177.5486 179.8154 -0.3277 0.0381 179.8951 0.6949 -179.8281 -179.548 -0.071 0.2982 179.5141 -177.795 1.4208 1.128 179.7948 -177.3711 1.2957 0.6605 179.9343 -179.1941 0.0797 179.2955 -0.4255 0.6249 -179.0961 179.8096 -0.4694 0.5331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 737 A 710 A 710 1133 737 101 101 2600.1303544184 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 -0.0502232945 0.000000 9.084688 0.000000 7.484173 5.270386 0.000000 8.974128 5.617000 2.553595 0.000000 10.238593 4.368616 3.504240 2.270402 0.000000 5.947147 3.433387 5.386029 6.578182 6.464126 0.000000 8.335265 4.209885 1.399553 2.254638 2.282961 5.152086 0.000000 6.735022 2.352340 4.451001 5.416555 5.117100 1.368256 3.976090 0.000000 9.154793 2.442338 3.582712 4.404744 3.112559 4.439055 2.456635 3.229112 0.000000 8.795158 3.682576 2.383745 3.605712 2.834958 4.963823 1.428301 3.812174 1.399655 0.000000 9.129325 1.443945 4.145538 4.298257 2.954507 4.070901 2.929947 2.740574 1.511095 2.547311 0.000000 9.853688 2.843249 4.705682 5.744746 4.294866 4.884499 3.719294 3.900012 1.398441 2.401257 2.516535 0.000000 9.143072 4.806363 2.808157 4.498546 3.904880 5.774206 2.429206 4.810073 2.432419 1.397716 3.829948 2.777328 0.000000 7.949172 1.345157 5.288606 6.017576 5.212830 2.128349 4.520449 1.323915 3.063951 4.075326 2.372894 3.432833 5.094948 0.000000 4.535626 4.711218 5.390247 6.766603 7.099913 1.411545 5.511128 2.409253 5.342030 5.547374 5.103839 5.902651 6.235362 3.472695 0.000000 10.169371 4.191796 4.939935 6.345756 5.064863 5.704651 4.209806 4.878058 2.429917 2.782044 3.805273 1.389971 2.408689 4.592559 6.553897 0.000000 9.824080 5.010326 4.150558 5.819392 4.906426 6.103001 3.706292 5.266550 2.809818 2.413540 4.320521 2.410228 1.388610 5.308548 6.701288 1.395376 0.000000 6.879322 3.501708 6.561840 7.673957 7.252287 1.365059 6.166129 2.260622 4.969774 5.764273 4.536316 5.111034 6.538260 2.201446 2.498078 5.966940 6.625253 0.000000 8.098141 2.439709 6.552365 7.415671 6.610384 2.207466 5.879506 2.280166 4.280137 5.332337 3.711892 4.302814 6.195729 1.418460 3.588009 5.330097 6.192652 1.373686 0.000000 4.021952 5.829195 6.374940 7.999041 8.368134 2.437572 6.636653 3.632684 6.384573 6.554759 6.317069 6.748509 7.033162 4.533022 1.397010 7.215207 7.344204 3.032708 4.323151 0.000000 4.021764 5.155209 4.825957 5.985317 6.715438 2.428808 5.125797 2.857848 5.557201 5.518910 5.235088 6.392169 6.291125 4.111006 1.397407 7.070934 7.020142 3.677842 4.569932 2.418557 0.000000 9.223477 4.581710 2.379249 1.345656 1.213407 6.011153 1.379121 4.741796 3.155694 2.466002 3.179130 4.465215 3.500644 5.139701 6.434782 5.111583 4.720318 6.976981 6.554934 7.668563 5.915317 0.000000 2.727912 7.077458 6.826471 8.504053 9.186651 3.708990 7.329520 4.788071 7.441965 7.412352 7.423685 7.893832 7.804026 5.815635 2.416321 8.265067 8.215593 4.399909 5.694194 1.391444 2.791459 8.359377 0.000000 2.728860 6.528962 5.392067 6.633468 7.700876 3.701486 5.982009 4.225464 6.734581 6.500506 6.520236 7.580695 7.126762 5.489684 2.414828 8.126640 7.912154 4.868074 5.883326 2.790110 1.389738 6.775047 2.420829 0.000000 1.758045 7.366623 6.379874 7.886944 8.881007 4.189107 7.032565 5.014883 7.584163 7.378182 7.500944 8.252242 7.836250 6.204074 2.777584 8.667178 8.464870 5.149136 6.345503 2.403778 2.404236 7.955163 1.391296 1.392432 0.000000 6.114553 5.153804 1.437284 3.248927 4.373396 4.440556 2.318436 3.741656 4.033295 3.172047 4.313689 5.152461 3.747515 4.836742 4.188538 5.530139 4.926287 5.733238 5.977630 5.165171 3.471016 3.262120 5.516141 3.958010 4.982940 0.000000 10.066543 6.386535 3.987145 1.439414 2.660465 7.658810 3.568663 6.465245 5.425033 4.803661 5.088240 6.744830 5.729235 6.936971 7.904222 7.433771 6.994291 8.688393 8.332073 9.192545 7.068091 2.345111 9.700154 7.707053 9.022793 4.623362 0.000000 10.129782 2.022273 4.775613 4.424161 2.651968 5.067372 3.433301 3.752501 2.152858 3.126223 1.089089 2.973530 4.368557 3.225225 6.129977 4.255197 4.823480 5.425434 4.456472 7.366345 6.204193 3.278671 8.476137 7.481335 8.516599 5.127188 4.941255 0.000000 8.428549 2.081236 3.609730 3.574487 2.758106 3.831474 2.529208 2.474028 2.159164 2.687178 1.089669 3.398129 4.066400 2.575960 4.657741 4.564964 4.830901 4.554431 3.984134 5.969227 4.530092 2.690766 6.956368 5.761667 6.858591 3.594710 4.394229 1.767916 0.000000 10.305526 2.519300 5.641273 6.490842 4.888224 4.915545 4.590679 4.020695 2.139007 3.379135 2.688350 1.083430 3.860642 3.213936 6.101741 2.149885 3.394410 4.862031 3.848323 6.924131 6.732099 5.206217 8.170444 7.999702 8.637154 5.957508 7.389484 3.003880 3.704336 0.000000 9.064359 5.743987 2.524369 4.386356 4.248373 6.403544 2.620275 5.496650 3.402146 2.141144 4.686773 3.859338 1.082244 5.957938 6.662482 3.397840 2.156917 7.294639 7.081364 7.412068 6.555273 3.645378 8.016514 7.214504 7.916303 3.627985 5.642031 5.208618 4.741415 4.942554 0.000000 10.853891 4.824316 5.992366 7.421373 6.056339 6.308113 5.293793 5.618715 3.407872 3.866021 4.663175 2.147151 3.392733 5.195010 7.203126 1.083999 2.155360 6.378674 5.704745 7.733066 7.861353 6.173930 8.816641 8.917122 9.348545 6.541224 8.483622 5.049063 5.504561 2.476167 4.298997 0.000000 10.271023 6.058685 4.806033 6.605646 5.817606 6.941578 4.572061 6.212824 3.893714 3.394908 5.404372 3.395290 2.144406 6.295565 7.441285 2.157034 1.083916 7.448570 7.090741 7.947209 7.779559 5.589229 8.734187 8.565957 9.011920 5.613895 7.786869 5.889573 5.894769 4.294519 2.486241 2.489813 0.000000 6.756263 4.540797 7.459400 8.659842 8.320135 2.136604 7.163231 3.273297 6.001502 6.760396 5.612162 6.054029 7.450422 3.266934 2.809294 6.812793 7.470630 1.077516 2.233661 2.874220 4.092219 8.010517 4.169515 5.089697 5.111049 6.539853 9.685746 6.490175 5.617886 5.767562 8.174853 7.130837 8.223121 0.000000 9.073612 2.838425 7.461535 8.222930 7.193449 3.257530 6.682932 3.312462 4.833039 6.022769 4.246433 4.630006 6.848695 2.243639 4.606580 5.655990 6.689073 2.209161 1.076519 5.219210 5.623630 7.285396 6.598702 6.923409 7.331893 6.982703 9.065604 4.809794 4.692351 3.944902 7.801419 5.869607 7.563678 2.748220 0.000000 4.871101 5.900064 7.002773 8.702684 8.842812 2.673664 7.155816 3.945896 6.555962 6.867635 6.558032 6.699336 7.264348 4.586470 2.156599 7.105969 7.373146 2.799504 4.095446 1.082854 3.401900 8.234248 2.143654 3.872432 3.383493 5.910915 9.913630 7.597820 6.380731 6.763036 7.734621 7.482491 7.930957 2.391079 4.848037 0.000000 4.881957 4.639959 4.303842 5.093901 5.836332 2.638312 4.456448 2.562282 5.051965 5.015741 4.558664 6.053756 5.960040 3.796702 2.143182 6.857292 6.811654 3.914267 4.521478 3.392646 1.081020 5.069209 3.872355 2.153251 3.390443 3.030484 6.093077 5.446690 3.723063 6.408968 6.242528 7.727985 7.655228 4.531955 5.567573 4.288295 0.000000 2.864034 7.965634 7.729407 9.517694 10.187424 4.586398 8.276233 5.733046 8.310416 8.281297 8.370355 8.649923 8.560860 6.680387 3.399570 8.920578 8.870507 5.087708 6.416518 2.151937 3.873635 9.356343 1.082238 3.399328 2.148804 6.455685 10.738988 9.433629 7.962244 8.904300 8.752676 9.385301 9.300859 4.680848 7.243005 2.473175 4.954564 0.000000 2.863973 7.090842 5.371280 6.367621 7.711527 4.576808 6.071578 4.890664 7.171678 6.802197 6.915829 8.148195 7.455648 6.174993 3.398560 8.704070 8.381422 5.793450 6.712379 3.872526 2.150581 6.722928 3.398907 1.082444 2.149265 3.954412 7.346681 7.807413 6.045344 8.633035 7.429844 9.563449 9.034329 6.080783 7.761215 4.954798 2.490114 4.288878 0.000000 5.886389 4.449094 2.090314 3.978207 4.621179 3.466209 2.542441 2.841887 3.529893 2.942269 3.839032 4.510375 3.550737 3.964954 3.317540 4.932989 4.517722 4.728391 5.013599 4.292074 2.899484 3.674390 4.829577 3.632374 4.540505 1.092030 5.343730 4.793995 3.253083 5.236374 3.687934 5.886195 5.257566 5.529445 6.026630 4.945973 2.617077 5.766430 3.925247 0.000000 6.126522 5.167382 2.083473 2.880131 4.256388 4.513720 2.641367 3.777109 4.421903 3.736375 4.337414 5.671807 4.562998 4.880594 4.253305 6.250704 5.773921 5.822484 6.053139 5.371759 3.294235 3.169724 5.697541 3.788953 5.012809 1.093909 4.089093 5.059018 3.419729 6.375810 4.509768 7.283779 6.543285 6.638016 7.061084 6.207887 2.595032 6.706291 3.602712 1.790978 0.000000 5.592323 6.162545 2.020204 3.958151 5.319920 5.044999 3.227460 4.570671 4.976464 4.010040 5.373635 5.990515 4.292819 5.737552 4.523518 6.189435 5.431137 6.365238 6.772452 5.277803 3.730352 4.158166 5.370647 3.842037 4.713669 1.090241 5.297497 6.201984 4.679782 6.836937 3.951378 7.155161 5.955643 7.063319 7.801770 6.072865 3.524549 6.223463 3.729500 1.793494 1.790172 0.000000 11.000089 6.823932 4.441282 2.089804 2.651956 8.410029 3.925160 7.157901 5.644405 4.992663 5.456797 6.863004 5.778009 7.515975 8.738081 7.455219 6.980570 9.386596 8.927097 10.012872 7.983345 2.640132 10.566243 8.656716 9.941706 5.323124 1.090981 5.166147 4.943128 7.527356 5.659103 8.467272 7.710081 10.413812 9.598342 10.680036 7.031512 11.590131 8.333391 6.022778 4.948466 5.979285 0.000000 10.216718 5.956229 4.551288 2.090215 2.659756 7.421802 3.914011 6.214275 5.396602 5.047796 4.769068 6.718470 6.149904 6.566228 7.776650 7.581238 7.336412 8.358085 7.925341 9.123156 6.985550 2.650718 9.713164 7.732781 9.082755 5.003948 1.091387 4.507346 4.060856 7.221855 6.236129 8.607828 8.219117 9.356529 8.598871 9.820452 5.948469 10.777513 7.417904 5.576492 4.345738 5.798115 1.778440 0.000000 9.927728 7.246984 4.379928 2.018730 3.717354 8.163581 4.273242 7.065356 6.326814 5.610109 5.996469 7.671732 6.462090 7.671239 8.241222 8.317076 7.784819 9.271889 9.041413 9.492751 7.259189 3.223440 9.858041 7.721365 9.045454 4.866810 1.087955 5.934835 5.203241 8.347162 6.245211 9.382978 8.527835 10.224294 9.831576 10.294809 6.305737 10.887330 7.217686 5.717443 4.236437 5.369156 1.791191 1.792602 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:6.015,1.954,.7206;-1.6514,-2.3431,-1.5801;-1.4553,2.1827,1.1136;-2.7365,3.1241,-.8847;-4.0433,1.2766,-1.0684;1.6457,-1.7812,-.8047;-2.2897,1.3207,.3927;.368,-1.314,-.9503;-2.6002,-1.1146,.3055;-2.5719,.078,1.0376;-2.3574,-1.1468,-1.1856;-2.8668,-2.3046,.99;-2.7695,.0735,2.4213;-.3314,-2.3745,-1.3232;2.6854,-.8996,-.4382;-3.0667,-2.3162,2.3655;-3.0105,-1.1221,3.0852;1.7298,-3.1128,-1.0934;.4688,-3.5408,-1.4307;3.7795,-1.3626,.2968;2.6155,.4456,-.8101;-3.1189,1.8756,-.5594;4.808,-.4911,.6418;3.6326,1.3216,-.4503;4.7258,.847,.2697;-.0988,2.0289,.6642;-3.5356,3.7505,-1.9049;-3.3004,-1.182,-1.7291;-1.8023,-.2684,-1.5136;-2.8865,-3.2308,.4282;-2.7178,1.0111,2.9592;-3.2616,-3.2525,2.8757;-3.1621,-1.1209,4.1585;2.6699,-3.6384,-1.0635;.1548,-4.5279,-1.7236;3.8218,-2.3944,.6226;1.7644,.7908,-1.3802;5.656,-.8443,1.214;3.5839,2.3644,-.7367;.2093,.9826,.716;.001,2.3986,-.3605;.4996,2.638,1.3421;-4.5768,3.822,-1.5871;-3.4835,3.1835,-2.836;-3.1063,4.7418,-2.0342; 0.2333683 0.1094883 0.0913345 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 -1660.52623677334 -1660.52623677321 0.000000000129 -1660.52623677 2 1.654650610722e+03 -9.094018349383e+03 3.178761370764e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414477397 LenY= 1413933491 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= 1415577600 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= 9.07D-01 7.33D-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= 2.90D-11 6.40D-07. 5 vectors produced by pass 7 Test12= 6.13D-14 1.00D-09 XBig12= 4.25D-14 2.92D-08. 1 vectors produced by pass 8 Test12= 6.13D-14 1.00D-09 XBig12= 5.18D-17 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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. 301.750 36.271 298.080 23.205 -4.414 224.345 415.187 59.142 475.627 54.162 3.606 359.419 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT120831.400S Tue Oct 8 00:22:02 2024 -101.56289 -19.17788 -19.17366 -19.16229 -19.10660 -14.40922 -14.40053 -14.33595 -10.32967 -10.26100 -10.25117 -10.24514 -10.23036 -10.23017 -10.22560 -10.22458 -10.21836 -10.20624 -10.20568 -10.20490 -10.20104 -10.19227 -10.18110 -10.18037 -10.17970 -10.17934 -10.17826 -9.47744 -7.24204 -7.23225 -7.23196 -1.13528 -1.09257 -1.09214 -1.05713 -1.02903 -0.91313 -0.90738 -0.87799 -0.85560 -0.83177 -0.80673 -0.78254 -0.78073 -0.76671 -0.74049 -0.72742 -0.70322 -0.69356 -0.65563 -0.64177 -0.63403 -0.61755 -0.60766 -0.58122 -0.57276 -0.56792 -0.55732 -0.54035 -0.52628 -0.51111 -0.50510 -0.50020 -0.49153 -0.48134 -0.47917 -0.47218 -0.46950 -0.46772 -0.45740 -0.45410 -0.45161 -0.44737 -0.44520 -0.43916 -0.43324 -0.41973 -0.41379 -0.41297 -0.40265 -0.39161 -0.38869 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35.55064 35.60927 49.92178 49.93824 49.97098 50.04035 215.76784 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 0.377511 -0.093506 0.230986 -0.113634 -0.272213 0.582132 -0.338632 -0.265319 0.203815 -0.048928 -0.448125 0.061955 -0.077353 -0.163376 -1.059530 -0.409003 -0.172401 -0.028607 -0.146065 -0.011757 0.500401 0.110979 -0.892294 -0.687000 0.918808 -0.365985 -0.118428 0.214251 0.157677 0.128018 0.141351 0.125154 0.128359 0.130063 0.129970 0.123594 0.149691 0.153074 0.151678 0.188574 0.159416 0.161075 0.164469 0.163559 0.155597 -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 0.377511 -0.093506 0.230986 -0.113634 -0.272213 0.582132 -0.338632 -0.265319 0.203815 -0.048928 -0.076197 0.189973 0.063999 -0.163376 -1.059530 -0.283848 -0.044042 0.101455 -0.016095 0.111836 0.650092 0.110979 -0.739220 -0.535322 0.918808 0.143079 0.365196 -0.00000 8.03984335e-01 -3.26905610e-01 -1.48081843e-02 3.01750144e+02 3.62714223e+01 2.98080095e+02 2.32050966e+01 -4.41442251e+00 2.24344733e+02 -0.0016 -0.0015 -0.0010 1.7075 2.1200 3.1285 13.6250 22.6674 30.1576 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 13.6125 22.6651 30.1565 47.3107 51.9838 70.4014 79.9838 80.9128 90.8346 94.7968 110.9085 126.5541 140.5362 156.1414 165.6904 194.3548 200.3717 235.8392 261.2924 277.0121 284.8236 303.2868 310.8283 327.4959 362.6271 372.5650 376.9642 424.3030 437.2662 455.8868 464.5023 492.8669 510.5038 528.9941 530.2951 555.8637 607.4817 612.6254 627.1919 645.1153 666.3611 699.4024 711.8700 720.0383 748.4762 756.6597 762.2509 765.4578 775.6474 798.9572 825.3848 827.5671 846.7135 859.5311 884.3604 921.8258 954.5908 957.6766 968.3813 980.0127 990.2298 996.9433 1000.1572 1018.3243 1028.7999 1046.1450 1060.1303 1070.0141 1074.8961 1087.4879 1105.6754 1117.6441 1139.3947 1145.1918 1176.3708 1177.2694 1193.3091 1208.2765 1211.9497 1214.7756 1216.5920 1249.6184 1262.2489 1288.6193 1295.2416 1309.3335 1319.1122 1333.5564 1339.0070 1375.6877 1399.7467 1414.4768 1425.8642 1452.8781 1461.7543 1473.9504 1475.7524 1477.0522 1483.9647 1485.5009 1501.0066 1503.7346 1507.8927 1523.9436 1532.8878 1582.1211 1617.9423 1622.6404 1637.6646 1644.6409 1755.5372 3019.7085 3044.7179 3083.3255 3100.2735 3117.8962 3132.1191 3132.5247 3151.9541 3165.3383 3179.3852 3186.4453 3190.7736 3195.2703 3203.5033 3204.0118 3218.4603 3254.4251 3273.0668 6.2517 6.6734 5.2104 5.4767 5.0606 5.2194 4.6600 4.3473 3.7137 3.8823 2.0359 4.2705 3.9547 2.9428 2.9703 6.2912 1.1275 4.1009 5.2946 4.9663 9.3611 4.9399 4.1489 4.8644 5.4823 5.6335 6.1468 3.0748 4.4586 4.5203 3.3552 4.7329 7.1146 4.1465 3.4102 4.6184 5.1401 5.3371 5.4226 6.8865 5.8637 4.4453 3.2328 3.9548 2.6441 1.6789 4.6184 10.0290 1.7463 4.6010 4.8204 1.2881 1.4992 1.3788 1.3667 6.3304 6.3429 1.3301 1.4618 1.3561 4.4402 5.9959 1.3163 2.4645 3.6917 2.1047 5.8604 2.3054 2.1893 3.1537 2.5249 4.6830 1.3703 2.2240 1.2713 1.2847 1.1239 1.1476 1.5595 1.5369 2.2105 1.9802 4.0920 2.5429 1.6443 1.5277 2.5965 4.5647 2.1762 4.3935 1.5456 5.4777 3.4795 3.3266 1.1449 1.2194 1.2751 1.1504 1.0449 1.9207 1.0649 1.0737 2.9345 2.4395 2.8935 5.8706 7.2434 6.3906 5.6969 5.8484 11.2462 1.0307 1.0298 1.0580 1.1049 1.1072 1.1080 1.1061 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 0.0152 0.0176 0.0168 0.0181 0.0206 0.0148 0.0403 0.0460 0.0423 0.0480 0.1400 0.0267 0.1344 0.2130 0.2245 0.4474 0.2677 0.2362 0.3074 0.4247 0.4607 0.5146 0.3261 0.5023 0.5535 0.4265 0.6774 1.0924 0.6836 0.5650 0.8408 1.1176 1.1802 1.2568 1.6886 1.5340 1.2812 0.9652 1.2081 0.8727 0.5663 1.5810 3.4622 0.6190 1.7304 1.9349 0.5198 0.6333 0.6002 0.6298 3.1694 3.4054 0.7187 0.8077 0.7674 2.5652 3.5111 0.7758 1.5057 2.3022 1.3571 3.8806 1.5551 1.4904 2.1974 1.8187 3.4465 1.0481 1.7184 1.0366 1.0491 0.9430 0.9871 1.3496 1.3362 1.9277 1.8219 3.8412 2.4878 1.6253 1.5431 2.6619 4.7829 2.2989 4.8989 1.7842 6.4571 4.1679 4.1372 1.4413 1.5608 1.6362 1.4787 1.3558 2.4972 1.4136 1.4304 3.9312 3.3380 4.0058 8.6579 11.1717 9.9137 9.0019 9.3203 20.4209 5.5374 5.6249 5.9261 6.2569 6.3418 6.4041 6.3951 6.4761 6.4121 6.4951 6.5136 6.5675 6.5592 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oldchk=opt-b3lyp-pople.chk #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 CONF87 gas Redundant internal coordinates found in file. 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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:6.015,1.954,.7206;-1.6514,-2.3431,-1.5801;-1.4553,2.1827,1.1136;-2.7365,3.1241,-.8847;-4.0433,1.2766,-1.0684;1.6457,-1.7812,-.8047;-2.2897,1.3207,.3927;.368,-1.314,-.9503;-2.6002,-1.1146,.3055;-2.5719,.078,1.0376;-2.3574,-1.1468,-1.1856;-2.8668,-2.3046,.99;-2.7695,.0735,2.4213;-.3314,-2.3745,-1.3232;2.6854,-.8996,-.4382;-3.0667,-2.3162,2.3655;-3.0105,-1.1221,3.0852;1.7298,-3.1128,-1.0934;.4688,-3.5408,-1.4307;3.7795,-1.3626,.2968;2.6155,.4456,-.8101;-3.1189,1.8756,-.5594;4.808,-.4911,.6418;3.6326,1.3216,-.4503;4.7258,.847,.2697;-.0988,2.0289,.6642;-3.5356,3.7505,-1.9049;-3.3004,-1.182,-1.7291;-1.8023,-.2684,-1.5136;-2.8865,-3.2308,.4282;-2.7178,1.0111,2.9592;-3.2616,-3.2525,2.8757;-3.1621,-1.1209,4.1585;2.6699,-3.6384,-1.0635;.1548,-4.5279,-1.7236;3.8218,-2.3944,.6226;1.7644,.7908,-1.3802;5.656,-.8443,1.214;3.5839,2.3644,-.7367;.2093,.9826,.716;.001,2.3986,-.3605;.4996,2.638,1.3421;-4.5768,3.822,-1.5871;-3.4835,3.1835,-2.836;-3.1063,4.7418,-2.0342; 0.2333683 0.1094883 0.0913345 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 -1660.52623677318 -1660.52623677 1 1.654650611018e+03 -9.094018351741e+03 3.178761372825e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414477397 LenY= 1413933491 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. PT790.600S Tue Oct 8 00:23:58 2024 -101.56289 -19.17788 -19.17366 -19.16229 -19.10660 -14.40921 -14.40053 -14.33595 -10.32967 -10.26100 -10.25117 -10.24514 -10.23036 -10.23017 -10.22560 -10.22458 -10.21836 -10.20624 -10.20568 -10.20490 -10.20104 -10.19227 -10.18110 -10.18037 -10.17970 -10.17934 -10.17826 -9.47744 -7.24204 -7.23225 -7.23196 -1.13528 -1.09257 -1.09214 -1.05713 -1.02903 -0.91313 -0.90738 -0.87799 -0.85560 -0.83177 -0.80673 -0.78254 -0.78073 -0.76671 -0.74049 -0.72742 -0.70322 -0.69356 -0.65563 -0.64177 -0.63403 -0.61755 -0.60766 -0.58122 -0.57276 -0.56792 -0.55732 -0.54035 -0.52628 -0.51111 -0.50510 -0.50020 -0.49153 -0.48134 -0.47917 -0.47218 -0.46950 -0.46772 -0.45740 -0.45410 -0.45161 -0.44737 -0.44520 -0.43916 -0.43324 -0.41973 -0.41379 -0.41297 -0.40265 -0.39161 -0.38869 -0.38005 -0.37697 -0.37185 -0.36456 -0.35845 -0.34882 -0.34020 -0.32670 -0.31788 -0.31534 -0.30788 -0.29361 -0.28684 -0.28293 -0.28042 -0.26684 -0.25706 -0.23982 -0.22772 -0.04881 -0.04273 -0.02688 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0.34589 0.35003 0.35187 0.35583 0.35818 0.36149 0.36568 0.37158 0.37211 0.37729 0.37874 0.38361 0.38687 0.38935 0.39611 0.40331 0.40439 0.41327 0.41826 0.42711 0.43008 0.44007 0.44077 0.44729 0.45031 0.45471 0.46123 0.46489 0.47041 0.47697 0.48464 0.48756 0.49151 0.49419 0.50341 0.50631 0.51694 0.51716 0.52128 0.52808 0.53248 0.54171 0.54375 0.55461 0.55530 0.56406 0.56930 0.57238 0.57609 0.58264 0.58526 0.59086 0.59491 0.59687 0.60598 0.61250 0.61355 0.61975 0.62925 0.63138 0.63213 0.63606 0.64357 0.64891 0.65765 0.66487 0.66963 0.67115 0.68002 0.68039 0.68246 0.68619 0.69323 0.69432 0.69988 0.70439 0.70996 0.71336 0.71743 0.72085 0.72121 0.72710 0.73006 0.73924 0.74016 0.74492 0.75012 0.75421 0.76318 0.76580 0.77150 0.77356 0.78064 0.78679 0.79342 0.79925 0.80849 0.81122 0.81692 0.82695 0.83065 0.83375 0.83951 0.84644 0.85275 0.85397 0.85977 0.86586 0.86782 0.87432 0.88251 0.89567 0.89770 0.90009 0.90739 0.91544 0.92153 0.92354 0.93550 0.94528 0.94946 0.95461 0.95993 0.96662 0.97502 0.98535 0.98879 0.99737 1.00026 1.01109 1.01798 1.02511 1.02906 1.03860 1.04026 1.04285 1.05157 1.05307 1.05812 1.06399 1.06866 1.07988 1.09279 1.09783 1.10452 1.10561 1.11472 1.11581 1.12073 1.13682 1.14146 1.14691 1.15393 1.16735 1.17262 1.19115 1.19845 1.20248 1.20832 1.21565 1.22668 1.23640 1.23872 1.24503 1.26444 1.26885 1.27404 1.28443 1.30514 1.31126 1.31729 1.33925 1.34339 1.34909 1.36051 1.38418 1.38542 1.40138 1.40484 1.42320 1.43964 1.44119 1.45429 1.46090 1.46907 1.47383 1.48677 1.49102 1.49755 1.49846 1.50693 1.51369 1.51972 1.52957 1.54239 1.54743 1.55379 1.55514 1.56325 1.57376 1.58215 1.58847 1.59106 1.59365 1.59866 1.60375 1.60717 1.61271 1.62005 1.62851 1.63358 1.65134 1.65653 1.66291 1.68337 1.68591 1.68818 1.69708 1.70266 1.70985 1.71228 1.71724 1.73306 1.74006 1.75446 1.75853 1.76794 1.77054 1.77411 1.78090 1.78603 1.79315 1.80554 1.80718 1.82709 1.84170 1.84486 1.85600 1.86054 1.86944 1.88446 1.89349 1.89533 1.90239 1.90607 1.91170 1.91480 1.92954 1.92991 1.93934 1.94880 1.95479 1.96016 1.96242 1.97139 1.97648 1.99285 2.00391 2.00910 2.01237 2.02493 2.02959 2.04207 2.04370 2.04871 2.05580 2.06016 2.06749 2.07478 2.08883 2.10905 2.10928 2.12269 2.12483 2.14187 2.14697 2.17729 2.18550 2.18847 2.19302 2.21481 2.22740 2.24834 2.25699 2.27052 2.27965 2.28447 2.30347 2.31483 2.33739 2.36019 2.38176 2.39667 2.40165 2.40728 2.40965 2.42494 2.42764 2.45427 2.46261 2.47595 2.48200 2.49240 2.50315 2.51427 2.53195 2.53568 2.54069 2.54463 2.55266 2.56002 2.56320 2.59218 2.59553 2.60927 2.61494 2.62480 2.63409 2.64274 2.64898 2.66201 2.66740 2.67788 2.68383 2.69791 2.70746 2.71129 2.72100 2.73141 2.73716 2.74072 2.74815 2.75340 2.76369 2.76836 2.77922 2.79155 2.79450 2.80155 2.80721 2.81876 2.82009 2.82718 2.84214 2.85239 2.85944 2.86550 2.87489 2.87715 2.87973 2.88927 2.89264 2.90182 2.91181 2.91724 2.93124 2.94234 2.95850 2.96799 2.97213 3.00595 3.02190 3.02429 3.04131 3.05431 3.06775 3.07421 3.09084 3.09901 3.11279 3.11835 3.13682 3.15620 3.17437 3.18641 3.19471 3.20203 3.21309 3.22302 3.23342 3.25316 3.28293 3.32387 3.34274 3.34729 3.36647 3.37458 3.38839 3.39947 3.41054 3.43899 3.45935 3.46400 3.50793 3.52296 3.53483 3.55911 3.56260 3.59512 3.60486 3.64803 3.71271 3.72989 3.76016 3.77208 3.79823 3.81315 3.82444 3.84306 3.87481 3.90100 3.91936 3.93350 3.94055 3.97700 4.02223 4.03938 4.05002 4.05640 4.06533 4.08990 4.11195 4.12091 4.14818 4.15620 4.16380 4.20523 4.21009 4.29665 4.35554 4.58359 4.65539 4.82749 4.85583 4.95081 5.03038 5.10323 5.12075 5.13379 5.15045 5.25806 5.35607 5.39297 5.46705 5.47773 5.62409 5.84067 5.85147 5.88753 9.77632 23.56245 23.63789 23.79041 23.85711 23.88529 23.91131 23.91453 23.93287 23.94730 23.95898 23.97683 23.99342 24.02231 24.07477 24.08348 24.10107 24.16071 24.17637 24.19402 25.83238 26.12880 26.61350 35.54045 35.55064 35.60927 49.92178 49.93824 49.97098 50.04035 215.76784 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 0.377511 -0.093506 0.230986 -0.113634 -0.272213 0.582132 -0.338632 -0.265319 0.203815 -0.048928 -0.448125 0.061955 -0.077353 -0.163376 -1.059529 -0.409003 -0.172401 -0.028607 -0.146065 -0.011757 0.500401 0.110979 -0.892294 -0.687000 0.918808 -0.365985 -0.118428 0.214251 0.157677 0.128018 0.141351 0.125154 0.128359 0.130063 0.129970 0.123594 0.149691 0.153074 0.151678 0.188574 0.159416 0.161075 0.164469 0.163559 0.155597 -0.00000 2.0435 -0.8309 -0.0376 2.2063 -175.4051 -147.6557 -160.3212 -11.9344 -1.1302 -8.8652 -14.2777 13.4716 0.8061 -11.9344 -1.1302 -8.8652 -2.9138 20.2437 9.8401 -18.6753 -26.0922 9.7178 -32.0872 22.8058 -30.6969 18.2493 -10729.3554 -3772.2692 -1768.2887 -353.6065 116.2769 -185.3847 -81.6731 11.2276 -62.1143 -2158.9998 -1952.5392 -934.4247 -105.9481 64.5115 -35.2230 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction pyraclostrobin CONF87 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.5262368 RMSD=2.248e-09 Dipole=-0.8028484,-0.2977549,-0.1423155 Quadrupole=-8.7872542,-1.3896977,10.1769518,3.7422253,11.0991619,1.0006171 PG=C01 [X(C19H18Cl1N3O4)] 0 -5.8139073366 0.5894402984 2.4174415289 0 1.8262047283 -2.2121542376 -1.6212839558 0 1.3775628983 2.2397850877 1.1636613676 0 3.138095395 1.1663559572 2.6700216428 0 4.3100883316 0.338210198 0.9106654829 0 -1.508905832 -1.8046774251 -0.9147828989 0 2.2839759905 1.3404078842 0.5907005433 0 -0.1992956205 -1.5026056741 -0.6582707731 0 2.4217769473 0.1555803882 -1.5569148537 0 2.3213185145 1.3517251082 -0.8370676241 0 2.5147838763 -1.1879928743 -0.8716637334 0 2.4391782254 0.2236809409 -2.9535881831 0 2.2054079673 2.5776490461 -1.4983433121 0 0.483581645 -2.2173647956 -1.5389230533 0 -2.5346286766 -1.2353383163 -0.1297961087 0 2.3267480081 1.4395375922 -3.6177204515 0 2.2020100716 2.6212672126 -2.8862636054 0 -1.6267153797 -2.7016746574 -1.9369882229 0 -0.3582100737 -2.9941925901 -2.375556279 0 -3.7964522221 -0.9962403426 -0.6795880633 0 -2.2826970952 -0.9051618854 1.2044683623 0 3.343458127 0.9146882807 1.3641578047 0 -4.8072233263 -0.4484844621 0.1042616207 0 -3.2853665306 -0.3406833886 1.9838210307 0 -4.5438549881 -0.1199806893 1.4303187619 0 0.1473021652 1.5597930315 1.4634199257 0 4.1888760679 0.7110735835 3.5420820708 0 3.5497187021 -1.5229866331 -0.8187036816 0 2.1143254572 -1.1426637799 0.1407375438 0 2.513411605 -0.6997786732 -3.5153106597 0 2.1062419957 3.480779993 -0.9103194715 0 2.3322907422 1.4662885747 -4.70137513 0 2.1109454077 3.5741413067 -3.3948026539 0 -2.5868117989 -3.0772519394 -2.2503535129 0 -0.0622047905 -3.6668889406 -3.1621650867 0 -3.9876772599 -1.212584665 -1.723236231 0 -1.3026298222 -1.0968045136 1.6184081375 0 -5.7853499516 -0.2583855786 -0.3180780992 0 -3.095838549 -0.0840273278 3.0181772059 0 -0.2425683925 1.0569311514 0.5759180705 0 0.3058706564 0.8338142178 2.2661949384 0 -0.5392371681 2.339602919 1.7938518085 0 5.1357259415 1.1873419916 3.2834631498 0 4.3024498851 -0.3722363934 3.4737703895 0 3.8749795874 1.0021727042 4.5422702869 Gaussian 16 8-Oct-2024 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=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-5.8139,.5894,2.4174;1.8262,-2.2122,-1.6213;1.3776,2.2398,1.1637;3.1381,1.1664,2.67;4.3101,.3382,.9107;-1.5089,-1.8047,-.9148;2.284,1.3404,.5907;-.1993,-1.5026,-.6583;2.4218,.1556,-1.5569;2.3213,1.3517,-.8371;2.5148,-1.188,-.8717;2.4392,.2237,-2.9536;2.2054,2.5776,-1.4983;.4836,-2.2174,-1.5389;-2.5346,-1.2353,-.1298;2.3267,1.4395,-3.6177;2.202,2.6213,-2.8863;-1.6267,-2.7017,-1.937;-.3582,-2.9942,-2.3756;-3.7965,-.9962,-.6796;-2.2827,-.9052,1.2045;3.3435,.9147,1.3642;-4.8072,-.4485,.1043;-3.2854,-.3407,1.9838;-4.5439,-.12,1.4303;.1473,1.5598,1.4634;4.1889,.7111,3.5421;3.5497,-1.523,-.8187;2.1143,-1.1427,.1407;2.5134,-.6998,-3.5153;2.1062,3.4808,-.9103;2.3323,1.4663,-4.7014;2.1109,3.5741,-3.3948;-2.5868,-3.0773,-2.2504;-.0622,-3.6669,-3.1622;-3.9877,-1.2126,-1.7232;-1.3026,-1.0968,1.6184;-5.7854,-.2584,-.3181;-3.0958,-.084,3.0182;-.2426,1.0569,.5759;.3059,.8338,2.2662;-.5392,2.3396,1.7939;5.1357,1.1873,3.2835;4.3025,-.3722,3.4738;3.875,1.0022,4.5423; oldchk=opt-b3lyp-pople.chk #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 CONF87 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 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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 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0.2333683 0.1094883 0.0913345 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 -1660.52623677318 -1660.52623677 1 1.654650611018e+03 -9.094018351741e+03 3.178761372825e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414477397 LenY= 1413933491 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 4.3310 286.27 0.0947 0.000 95 102 0.12673 101 102 0.43393 101 103 0.53480 -1660.36707636 2 Singlet-A 4.4222 280.36 0.3120 0.000 101 102 0.54526 101 103 -0.42612 3 Singlet-A 4.7186 262.76 0.0035 0.000 100 102 0.69680 4 Singlet-A 4.8993 253.07 0.0054 0.000 101 104 0.68926 5 Singlet-A 4.9181 252.10 0.0011 0.000 100 103 0.70124 6 Singlet-A 4.9523 250.35 0.0027 0.000 99 104 -0.26994 100 104 -0.20991 100 105 -0.39785 101 104 -0.10132 101 105 0.42895 7 Singlet-A 5.0146 247.25 0.0066 0.000 99 104 0.19384 100 104 0.21141 100 105 0.29390 101 105 0.55131 8 Singlet-A 5.1634 240.12 0.1011 0.000 99 102 0.30868 99 104 -0.15252 100 104 0.51861 100 105 -0.27050 9 Singlet-A 5.1934 238.74 0.0492 0.000 98 102 0.10492 99 102 0.61922 100 104 -0.27647 10 Singlet-A 5.2573 235.83 0.0030 0.000 101 106 0.68994 PT53479.800S Tue Oct 8 02:16:41 2024 -101.56289 -19.17788 -19.17366 -19.16229 -19.10660 -14.40921 -14.40053 -14.33595 -10.32967 -10.26100 -10.25117 -10.24514 -10.23036 -10.23017 -10.22560 -10.22458 -10.21836 -10.20624 -10.20568 -10.20490 -10.20104 -10.19227 -10.18110 -10.18037 -10.17970 -10.17934 -10.17826 -9.47744 -7.24204 -7.23225 -7.23196 -1.13528 -1.09257 -1.09214 -1.05713 -1.02903 -0.91313 -0.90738 -0.87799 -0.85560 -0.83177 -0.80673 -0.78254 -0.78073 -0.76671 -0.74049 -0.72742 -0.70322 -0.69356 -0.65563 -0.64177 -0.63403 -0.61755 -0.60766 -0.58122 -0.57276 -0.56792 -0.55732 -0.54035 -0.52628 -0.51111 -0.50510 -0.50020 -0.49153 -0.48134 -0.47917 -0.47218 -0.46950 -0.46772 -0.45740 -0.45410 -0.45161 -0.44737 -0.44520 -0.43916 -0.43324 -0.41973 -0.41379 -0.41297 -0.40265 -0.39161 -0.38869 -0.38005 -0.37697 -0.37185 -0.36456 -0.35845 -0.34882 -0.34020 -0.32670 -0.31788 -0.31534 -0.30788 -0.29361 -0.28684 -0.28293 -0.28042 -0.26684 -0.25706 -0.23982 -0.22772 -0.04881 -0.04273 -0.02688 -0.02180 -0.00981 0.00055 0.00479 0.00594 0.00824 0.01138 0.01760 0.02168 0.02761 0.03087 0.03215 0.03305 0.03657 0.04091 0.04348 0.04801 0.04888 0.05196 0.05398 0.05877 0.06247 0.06579 0.06759 0.07202 0.07437 0.07886 0.08101 0.08402 0.08848 0.09210 0.09324 0.09615 0.10099 0.10653 0.10909 0.11200 0.11316 0.11664 0.11804 0.12365 0.12535 0.12815 0.12925 0.13078 0.13260 0.13863 0.14135 0.14172 0.14312 0.14869 0.14939 0.15132 0.15470 0.15661 0.15844 0.16260 0.16455 0.16752 0.16937 0.17609 0.17725 0.17845 0.18139 0.18232 0.18547 0.18736 0.19007 0.19106 0.19324 0.19525 0.19658 0.19998 0.20243 0.20579 0.20733 0.20931 0.21205 0.21312 0.21701 0.21849 0.21933 0.22008 0.22314 0.22535 0.22841 0.23177 0.23403 0.24138 0.24201 0.24233 0.24543 0.24759 0.25242 0.25399 0.25508 0.25930 0.26045 0.26304 0.27104 0.27356 0.27480 0.27608 0.28021 0.28326 0.28620 0.28715 0.28970 0.29254 0.29700 0.29811 0.30118 0.30670 0.31086 0.31363 0.31706 0.32272 0.32456 0.32553 0.33040 0.33485 0.33565 0.33844 0.34463 0.34589 0.35003 0.35187 0.35583 0.35818 0.36149 0.36568 0.37158 0.37211 0.37729 0.37874 0.38361 0.38687 0.38935 0.39611 0.40331 0.40439 0.41327 0.41826 0.42711 0.43008 0.44007 0.44077 0.44729 0.45031 0.45471 0.46123 0.46489 0.47041 0.47697 0.48464 0.48756 0.49151 0.49419 0.50341 0.50631 0.51694 0.51716 0.52128 0.52808 0.53248 0.54171 0.54375 0.55461 0.55530 0.56406 0.56930 0.57238 0.57609 0.58264 0.58526 0.59086 0.59491 0.59687 0.60598 0.61250 0.61355 0.61975 0.62925 0.63138 0.63213 0.63606 0.64357 0.64891 0.65765 0.66487 0.66963 0.67115 0.68002 0.68039 0.68246 0.68619 0.69323 0.69432 0.69988 0.70439 0.70996 0.71336 0.71743 0.72085 0.72121 0.72710 0.73006 0.73924 0.74016 0.74492 0.75012 0.75421 0.76318 0.76580 0.77150 0.77356 0.78064 0.78679 0.79342 0.79925 0.80849 0.81122 0.81692 0.82695 0.83065 0.83375 0.83951 0.84644 0.85275 0.85397 0.85977 0.86586 0.86782 0.87432 0.88251 0.89567 0.89770 0.90009 0.90739 0.91544 0.92153 0.92354 0.93550 0.94528 0.94946 0.95461 0.95993 0.96662 0.97502 0.98535 0.98879 0.99737 1.00026 1.01109 1.01798 1.02511 1.02906 1.03860 1.04026 1.04285 1.05157 1.05307 1.05812 1.06399 1.06866 1.07988 1.09279 1.09783 1.10452 1.10561 1.11472 1.11581 1.12073 1.13682 1.14146 1.14691 1.15393 1.16735 1.17262 1.19115 1.19845 1.20248 1.20832 1.21565 1.22668 1.23640 1.23872 1.24503 1.26444 1.26885 1.27404 1.28443 1.30514 1.31126 1.31729 1.33925 1.34339 1.34909 1.36051 1.38418 1.38542 1.40138 1.40484 1.42320 1.43964 1.44119 1.45429 1.46090 1.46907 1.47383 1.48677 1.49102 1.49755 1.49846 1.50693 1.51369 1.51972 1.52957 1.54239 1.54743 1.55379 1.55514 1.56325 1.57376 1.58215 1.58847 1.59106 1.59365 1.59866 1.60375 1.60717 1.61271 1.62005 1.62851 1.63358 1.65134 1.65653 1.66291 1.68337 1.68591 1.68818 1.69708 1.70266 1.70985 1.71228 1.71724 1.73306 1.74006 1.75446 1.75853 1.76794 1.77054 1.77411 1.78090 1.78603 1.79315 1.80554 1.80718 1.82709 1.84170 1.84486 1.85600 1.86054 1.86944 1.88446 1.89349 1.89533 1.90239 1.90607 1.91170 1.91480 1.92954 1.92991 1.93934 1.94880 1.95479 1.96016 1.96242 1.97139 1.97648 1.99285 2.00391 2.00910 2.01237 2.02493 2.02959 2.04207 2.04370 2.04871 2.05580 2.06016 2.06749 2.07478 2.08883 2.10905 2.10928 2.12269 2.12483 2.14187 2.14697 2.17729 2.18550 2.18847 2.19302 2.21481 2.22740 2.24834 2.25699 2.27052 2.27965 2.28447 2.30347 2.31483 2.33739 2.36019 2.38176 2.39667 2.40165 2.40728 2.40965 2.42494 2.42764 2.45427 2.46261 2.47595 2.48200 2.49240 2.50315 2.51427 2.53195 2.53568 2.54069 2.54463 2.55266 2.56002 2.56320 2.59218 2.59553 2.60927 2.61494 2.62480 2.63409 2.64274 2.64898 2.66201 2.66740 2.67788 2.68383 2.69791 2.70746 2.71129 2.72100 2.73141 2.73716 2.74072 2.74815 2.75340 2.76369 2.76836 2.77922 2.79155 2.79450 2.80155 2.80721 2.81876 2.82009 2.82718 2.84214 2.85239 2.85944 2.86550 2.87489 2.87715 2.87973 2.88927 2.89264 2.90182 2.91181 2.91724 2.93124 2.94234 2.95850 2.96799 2.97213 3.00595 3.02190 3.02429 3.04131 3.05431 3.06775 3.07421 3.09084 3.09901 3.11279 3.11835 3.13682 3.15620 3.17437 3.18641 3.19471 3.20203 3.21309 3.22302 3.23342 3.25316 3.28293 3.32387 3.34274 3.34729 3.36647 3.37458 3.38839 3.39947 3.41054 3.43899 3.45935 3.46400 3.50793 3.52296 3.53483 3.55911 3.56260 3.59512 3.60486 3.64803 3.71271 3.72989 3.76016 3.77208 3.79823 3.81315 3.82444 3.84306 3.87481 3.90100 3.91936 3.93350 3.94055 3.97700 4.02223 4.03938 4.05002 4.05640 4.06533 4.08990 4.11195 4.12091 4.14818 4.15620 4.16380 4.20523 4.21009 4.29665 4.35554 4.58359 4.65539 4.82749 4.85583 4.95081 5.03038 5.10323 5.12075 5.13379 5.15045 5.25806 5.35607 5.39297 5.46705 5.47773 5.62409 5.84067 5.85147 5.88753 9.77632 23.56245 23.63789 23.79041 23.85711 23.88529 23.91131 23.91453 23.93287 23.94730 23.95898 23.97683 23.99342 24.02231 24.07477 24.08348 24.10107 24.16071 24.17637 24.19402 25.83238 26.12880 26.61350 35.54045 35.55064 35.60927 49.92178 49.93824 49.97098 50.04035 215.76784 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 0.377511 -0.093506 0.230986 -0.113634 -0.272213 0.582132 -0.338632 -0.265319 0.203815 -0.048928 -0.448125 0.061955 -0.077353 -0.163376 -1.059529 -0.409003 -0.172401 -0.028607 -0.146065 -0.011757 0.500401 0.110979 -0.892294 -0.687000 0.918808 -0.365986 -0.118428 0.214251 0.157677 0.128018 0.141351 0.125154 0.128359 0.130063 0.129970 0.123594 0.149691 0.153074 0.151678 0.188574 0.159416 0.161075 0.164469 0.163559 0.155597 -0.00000 2.0435 -0.8309 -0.0376 2.2063 -175.4051 -147.6557 -160.3212 -11.9344 -1.1302 -8.8652 -14.2777 13.4716 0.8061 -11.9344 -1.1302 -8.8652 -2.9138 20.2437 9.8401 -18.6753 -26.0922 9.7178 -32.0872 22.8058 -30.6969 18.2493 -10729.3554 -3772.2692 -1768.2887 -353.6065 116.2769 -185.3847 -81.6731 11.2276 -62.1143 -2158.9998 -1952.5392 -934.4247 -105.9481 64.5115 -35.2230 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum pyraclostrobin CONF87 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.5262368 RMSD=1.961e-09 PG=C01 [X(C19H18Cl1N3O4)] 0 -5.8139073366 0.5894402984 2.4174415289 0 1.8262047283 -2.2121542376 -1.6212839558 0 1.3775628983 2.2397850877 1.1636613676 0 3.138095395 1.1663559572 2.6700216428 0 4.3100883316 0.338210198 0.9106654829 0 -1.508905832 -1.8046774251 -0.9147828989 0 2.2839759905 1.3404078842 0.5907005433 0 -0.1992956205 -1.5026056741 -0.6582707731 0 2.4217769473 0.1555803882 -1.5569148537 0 2.3213185145 1.3517251082 -0.8370676241 0 2.5147838763 -1.1879928743 -0.8716637334 0 2.4391782254 0.2236809409 -2.9535881831 0 2.2054079673 2.5776490461 -1.4983433121 0 0.483581645 -2.2173647956 -1.5389230533 0 -2.5346286766 -1.2353383163 -0.1297961087 0 2.3267480081 1.4395375922 -3.6177204515 0 2.2020100716 2.6212672126 -2.8862636054 0 -1.6267153797 -2.7016746574 -1.9369882229 0 -0.3582100737 -2.9941925901 -2.375556279 0 -3.7964522221 -0.9962403426 -0.6795880633 0 -2.2826970952 -0.9051618854 1.2044683623 0 3.343458127 0.9146882807 1.3641578047 0 -4.8072233263 -0.4484844621 0.1042616207 0 -3.2853665306 -0.3406833886 1.9838210307 0 -4.5438549881 -0.1199806893 1.4303187619 0 0.1473021652 1.5597930315 1.4634199257 0 4.1888760679 0.7110735835 3.5420820708 0 3.5497187021 -1.5229866331 -0.8187036816 0 2.1143254572 -1.1426637799 0.1407375438 0 2.513411605 -0.6997786732 -3.5153106597 0 2.1062419957 3.480779993 -0.9103194715 0 2.3322907422 1.4662885747 -4.70137513 0 2.1109454077 3.5741413067 -3.3948026539 0 -2.5868117989 -3.0772519394 -2.2503535129 0 -0.0622047905 -3.6668889406 -3.1621650867 0 -3.9876772599 -1.212584665 -1.723236231 0 -1.3026298222 -1.0968045136 1.6184081375 0 -5.7853499516 -0.2583855786 -0.3180780992 0 -3.095838549 -0.0840273278 3.0181772059 0 -0.2425683925 1.0569311514 0.5759180705 0 0.3058706564 0.8338142178 2.2661949384 0 -0.5392371681 2.339602919 1.7938518085 0 5.1357259415 1.1873419916 3.2834631498 0 4.3024498851 -0.3722363934 3.4737703895 0 3.8749795874 1.0021727042 4.5422702869 Gaussian 16 8-Oct-2024 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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-5.8139,.5894,2.4174;1.8262,-2.2122,-1.6213;1.3776,2.2398,1.1637;3.1381,1.1664,2.67;4.3101,.3382,.9107;-1.5089,-1.8047,-.9148;2.284,1.3404,.5907;-.1993,-1.5026,-.6583;2.4218,.1556,-1.5569;2.3213,1.3517,-.8371;2.5148,-1.188,-.8717;2.4392,.2237,-2.9536;2.2054,2.5776,-1.4983;.4836,-2.2174,-1.5389;-2.5346,-1.2353,-.1298;2.3267,1.4395,-3.6177;2.202,2.6213,-2.8863;-1.6267,-2.7017,-1.937;-.3582,-2.9942,-2.3756;-3.7965,-.9962,-.6796;-2.2827,-.9052,1.2045;3.3435,.9147,1.3642;-4.8072,-.4485,.1043;-3.2854,-.3407,1.9838;-4.5439,-.12,1.4303;.1473,1.5598,1.4634;4.1889,.7111,3.5421;3.5497,-1.523,-.8187;2.1143,-1.1427,.1407;2.5134,-.6998,-3.5153;2.1062,3.4808,-.9103;2.3323,1.4663,-4.7014;2.1109,3.5741,-3.3948;-2.5868,-3.0773,-2.2504;-.0622,-3.6669,-3.1622;-3.9877,-1.2126,-1.7232;-1.3026,-1.0968,1.6184;-5.7854,-.2584,-.3181;-3.0958,-.084,3.0182;-.2426,1.0569,.5759;.3059,.8338,2.2662;-.5392,2.3396,1.7939;5.1357,1.1873,3.2835;4.3025,-.3722,3.4738;3.875,1.0022,4.5423; oldchk=opt-b3lyp-pople.chk #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 CONF87 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 2600.1303544184 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 -0.0502232945 0.000000 9.084688 0.000000 7.484173 5.270386 0.000000 8.974128 5.617000 2.553595 0.000000 10.238593 4.368616 3.504240 2.270402 0.000000 5.947147 3.433387 5.386029 6.578182 6.464126 0.000000 8.335265 4.209885 1.399553 2.254638 2.282961 5.152086 0.000000 6.735022 2.352340 4.451001 5.416555 5.117100 1.368256 3.976090 0.000000 9.154793 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1.388610 5.308548 6.701288 1.395376 0.000000 6.879322 3.501708 6.561840 7.673957 7.252287 1.365059 6.166129 2.260622 4.969774 5.764273 4.536316 5.111034 6.538260 2.201446 2.498078 5.966940 6.625253 0.000000 8.098141 2.439709 6.552365 7.415671 6.610384 2.207466 5.879506 2.280166 4.280137 5.332337 3.711892 4.302814 6.195729 1.418460 3.588009 5.330097 6.192652 1.373686 0.000000 4.021952 5.829195 6.374940 7.999041 8.368134 2.437572 6.636653 3.632684 6.384573 6.554759 6.317069 6.748509 7.033162 4.533022 1.397010 7.215207 7.344204 3.032708 4.323151 0.000000 4.021764 5.155209 4.825957 5.985317 6.715438 2.428808 5.125797 2.857848 5.557201 5.518910 5.235088 6.392169 6.291125 4.111006 1.397407 7.070934 7.020142 3.677842 4.569932 2.418557 0.000000 9.223477 4.581710 2.379249 1.345656 1.213407 6.011153 1.379121 4.741796 3.155694 2.466002 3.179130 4.465215 3.500644 5.139701 6.434782 5.111583 4.720318 6.976981 6.554934 7.668563 5.915317 0.000000 2.727912 7.077458 6.826471 8.504053 9.186651 3.708990 7.329520 4.788071 7.441965 7.412352 7.423685 7.893832 7.804026 5.815635 2.416321 8.265067 8.215593 4.399909 5.694194 1.391444 2.791459 8.359377 0.000000 2.728860 6.528962 5.392067 6.633468 7.700876 3.701486 5.982009 4.225464 6.734581 6.500506 6.520236 7.580695 7.126762 5.489684 2.414828 8.126640 7.912154 4.868074 5.883326 2.790110 1.389738 6.775047 2.420829 0.000000 1.758045 7.366623 6.379874 7.886944 8.881007 4.189107 7.032565 5.014883 7.584163 7.378182 7.500944 8.252242 7.836250 6.204074 2.777584 8.667178 8.464870 5.149136 6.345503 2.403778 2.404236 7.955163 1.391296 1.392432 0.000000 6.114553 5.153804 1.437284 3.248927 4.373396 4.440556 2.318436 3.741656 4.033295 3.172047 4.313689 5.152461 3.747515 4.836742 4.188538 5.530139 4.926287 5.733238 5.977630 5.165171 3.471016 3.262120 5.516141 3.958010 4.982940 0.000000 10.066543 6.386535 3.987145 1.439414 2.660465 7.658810 3.568663 6.465245 5.425033 4.803661 5.088240 6.744830 5.729235 6.936971 7.904222 7.433771 6.994291 8.688393 8.332073 9.192545 7.068091 2.345111 9.700154 7.707053 9.022793 4.623362 0.000000 10.129782 2.022273 4.775613 4.424161 2.651968 5.067372 3.433301 3.752501 2.152858 3.126223 1.089089 2.973530 4.368557 3.225225 6.129977 4.255197 4.823480 5.425434 4.456472 7.366345 6.204193 3.278671 8.476137 7.481335 8.516599 5.127188 4.941255 0.000000 8.428549 2.081236 3.609730 3.574487 2.758106 3.831474 2.529208 2.474028 2.159164 2.687178 1.089669 3.398129 4.066400 2.575960 4.657741 4.564964 4.830901 4.554431 3.984134 5.969227 4.530092 2.690766 6.956368 5.761667 6.858591 3.594710 4.394229 1.767916 0.000000 10.305526 2.519300 5.641273 6.490842 4.888224 4.915545 4.590679 4.020695 2.139007 3.379135 2.688350 1.083430 3.860642 3.213936 6.101741 2.149885 3.394410 4.862031 3.848323 6.924131 6.732099 5.206217 8.170444 7.999702 8.637154 5.957508 7.389484 3.003880 3.704336 0.000000 9.064359 5.743987 2.524369 4.386356 4.248373 6.403544 2.620275 5.496650 3.402146 2.141144 4.686773 3.859338 1.082244 5.957938 6.662482 3.397840 2.156917 7.294639 7.081364 7.412068 6.555273 3.645378 8.016514 7.214504 7.916303 3.627985 5.642031 5.208618 4.741415 4.942554 0.000000 10.853891 4.824316 5.992366 7.421373 6.056339 6.308113 5.293793 5.618715 3.407872 3.866021 4.663175 2.147151 3.392733 5.195010 7.203126 1.083999 2.155360 6.378674 5.704745 7.733066 7.861353 6.173930 8.816641 8.917122 9.348545 6.541224 8.483622 5.049063 5.504561 2.476167 4.298997 0.000000 10.271023 6.058685 4.806033 6.605646 5.817606 6.941578 4.572061 6.212824 3.893714 3.394908 5.404372 3.395290 2.144406 6.295565 7.441285 2.157034 1.083916 7.448570 7.090741 7.947209 7.779559 5.589229 8.734187 8.565957 9.011920 5.613895 7.786869 5.889573 5.894769 4.294519 2.486241 2.489813 0.000000 6.756263 4.540797 7.459400 8.659842 8.320135 2.136604 7.163231 3.273297 6.001502 6.760396 5.612162 6.054029 7.450422 3.266934 2.809294 6.812793 7.470630 1.077516 2.233661 2.874220 4.092219 8.010517 4.169515 5.089697 5.111049 6.539853 9.685746 6.490175 5.617886 5.767562 8.174853 7.130837 8.223121 0.000000 9.073612 2.838425 7.461535 8.222930 7.193449 3.257530 6.682932 3.312462 4.833039 6.022769 4.246433 4.630006 6.848695 2.243639 4.606580 5.655990 6.689073 2.209161 1.076519 5.219210 5.623630 7.285396 6.598702 6.923409 7.331893 6.982703 9.065604 4.809794 4.692351 3.944902 7.801419 5.869607 7.563678 2.748220 0.000000 4.871101 5.900064 7.002773 8.702684 8.842812 2.673664 7.155816 3.945896 6.555962 6.867635 6.558032 6.699336 7.264348 4.586470 2.156599 7.105969 7.373146 2.799504 4.095446 1.082854 3.401900 8.234248 2.143654 3.872432 3.383493 5.910915 9.913630 7.597820 6.380731 6.763036 7.734621 7.482491 7.930957 2.391079 4.848037 0.000000 4.881957 4.639959 4.303842 5.093901 5.836332 2.638312 4.456448 2.562282 5.051965 5.015741 4.558664 6.053756 5.960040 3.796702 2.143182 6.857292 6.811654 3.914267 4.521478 3.392646 1.081020 5.069209 3.872355 2.153251 3.390443 3.030484 6.093077 5.446690 3.723063 6.408968 6.242528 7.727985 7.655228 4.531955 5.567573 4.288295 0.000000 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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:6.015,1.954,.7206;-1.6514,-2.3431,-1.5801;-1.4553,2.1827,1.1136;-2.7365,3.1241,-.8847;-4.0433,1.2766,-1.0684;1.6457,-1.7812,-.8047;-2.2897,1.3207,.3927;.368,-1.314,-.9503;-2.6002,-1.1146,.3055;-2.5719,.078,1.0376;-2.3574,-1.1468,-1.1856;-2.8668,-2.3046,.99;-2.7695,.0735,2.4213;-.3314,-2.3745,-1.3232;2.6854,-.8996,-.4382;-3.0667,-2.3162,2.3655;-3.0105,-1.1221,3.0852;1.7298,-3.1128,-1.0934;.4688,-3.5408,-1.4307;3.7795,-1.3626,.2968;2.6155,.4456,-.8101;-3.1189,1.8756,-.5594;4.808,-.4911,.6418;3.6326,1.3216,-.4503;4.7258,.847,.2697;-.0988,2.0289,.6642;-3.5356,3.7505,-1.9049;-3.3004,-1.182,-1.7291;-1.8023,-.2684,-1.5136;-2.8865,-3.2308,.4282;-2.7178,1.0111,2.9592;-3.2616,-3.2525,2.8757;-3.1621,-1.1209,4.1585;2.6699,-3.6384,-1.0635;.1548,-4.5279,-1.7236;3.8218,-2.3944,.6226;1.7644,.7908,-1.3802;5.656,-.8443,1.214;3.5839,2.3644,-.7367;.2093,.9826,.716;.001,2.3986,-.3605;.4996,2.638,1.3421;-4.5768,3.822,-1.5871;-3.4835,3.1835,-2.836;-3.1063,4.7418,-2.0342; 0.2333683 0.1094883 0.0913345 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= 1366 1366 1366 1366 1366 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.53146890964 -1660.61782828160 -0.086359371957 -1660.61770728382 0.000120997776 -1660.61828140348 -0.000574119657 -1660.61835958651 -0.000078183029 -1660.61836918526 -0.000009598756 -1660.61837031436 -0.000001129094 -1660.61837042420 -0.000000109849 -1660.61837044068 -0.000000016475 -1660.61837044211 -0.000000001428 -1660.61837044256 -0.000000000451 -1660.61837044266 -0.000000000104 -1660.61837044 12 1.654222265681e+03 -9.094107371819e+03 3.179186604571e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411717601 LenY= 1409797991 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. PT44545.100S Tue Oct 8 03:50:05 2024 -101.56068 -19.17843 -19.17349 -19.16222 -19.10474 -14.40758 -14.39940 -14.33459 -10.32605 -10.25869 -10.24874 -10.24268 -10.22818 -10.22792 -10.22336 -10.22284 -10.21690 -10.20400 -10.20348 -10.20272 -10.19893 -10.19080 -10.17976 -10.17906 -10.17794 -10.17779 -10.17698 -9.47535 -7.23922 -7.23057 -7.23024 -1.13177 -1.08928 -1.08881 -1.05358 -1.02513 -0.90998 -0.90510 -0.87469 -0.85363 -0.82887 -0.80406 -0.78062 -0.77839 -0.76462 -0.73817 -0.72541 -0.70123 -0.69211 -0.65320 -0.63960 -0.63211 -0.61560 -0.60542 -0.57944 -0.57093 -0.56606 -0.55571 -0.53896 -0.52416 -0.51017 -0.50298 -0.49838 -0.48999 -0.48015 -0.47794 -0.47055 -0.46805 -0.46677 -0.45597 -0.45251 -0.45050 -0.44606 -0.44336 -0.43774 -0.43217 -0.41811 -0.41245 -0.41213 -0.40017 -0.39099 -0.38738 -0.37879 -0.37648 -0.37121 -0.36417 -0.35760 -0.34820 -0.33954 -0.32561 -0.31760 -0.31478 -0.30721 -0.29330 -0.28613 -0.28245 -0.27984 -0.26633 -0.25697 -0.23950 -0.22695 -0.04888 -0.04284 -0.02703 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0.32789 0.33067 0.33520 0.33576 0.33988 0.34423 0.34547 0.34634 0.35024 0.35509 0.35795 0.36294 0.36359 0.36449 0.36768 0.37155 0.37428 0.37675 0.38314 0.38603 0.38777 0.39235 0.39584 0.39808 0.40010 0.40168 0.40528 0.40903 0.40971 0.41164 0.41923 0.42168 0.42570 0.43109 0.43248 0.43513 0.43863 0.44073 0.44635 0.45000 0.45394 0.45502 0.45786 0.46351 0.46639 0.47060 0.47127 0.47708 0.47973 0.48067 0.48417 0.48716 0.48976 0.49280 0.50117 0.50198 0.50524 0.50982 0.51299 0.51430 0.51671 0.52375 0.52421 0.52757 0.52971 0.53466 0.53574 0.54013 0.54439 0.54810 0.55030 0.55269 0.55625 0.55783 0.56414 0.56668 0.57038 0.57332 0.57615 0.58129 0.58422 0.58516 0.58709 0.59207 0.59568 0.59712 0.59865 0.60229 0.60297 0.60726 0.61000 0.61392 0.61812 0.62400 0.62618 0.62888 0.63481 0.63925 0.64067 0.64508 0.64556 0.64843 0.65109 0.65294 0.66045 0.66543 0.66682 0.67410 0.67963 0.68181 0.68565 0.69479 0.69618 0.69895 0.70239 0.70760 0.70900 0.70991 0.71393 0.71697 0.71840 0.71956 0.72598 0.72918 0.73135 0.73479 0.73634 0.73910 0.74581 0.75062 0.75088 0.75618 0.76457 0.76943 0.77094 0.77410 0.78184 0.78404 0.79018 0.79213 0.79523 0.80224 0.80789 0.80965 0.81313 0.81936 0.82396 0.82507 0.83081 0.83444 0.84135 0.84389 0.85116 0.85692 0.85988 0.86273 0.86417 0.86528 0.87013 0.87511 0.88036 0.88501 0.89480 0.89706 0.89908 0.90548 0.91053 0.91731 0.92146 0.92758 0.93115 0.93827 0.94506 0.95202 0.95790 0.95870 0.96303 0.96939 0.97675 0.97962 0.98461 0.98846 0.99464 1.00152 1.00370 1.01047 1.01247 1.02012 1.03037 1.03259 1.03924 1.04492 1.05029 1.05163 1.05454 1.06239 1.06894 1.07559 1.07914 1.08037 1.08932 1.09168 1.09261 1.09730 1.10138 1.10820 1.10901 1.11185 1.11521 1.11910 1.12436 1.12923 1.13148 1.13259 1.13602 1.13825 1.14586 1.14933 1.15284 1.15758 1.16120 1.16438 1.16652 1.16852 1.17398 1.17677 1.17881 1.18377 1.18928 1.19118 1.19805 1.20056 1.20442 1.20757 1.21132 1.21674 1.22112 1.22511 1.22842 1.22976 1.23393 1.23561 1.23920 1.24305 1.24554 1.25055 1.25187 1.25561 1.26124 1.26574 1.26713 1.27132 1.27492 1.27651 1.28003 1.28222 1.29174 1.29503 1.29624 1.30029 1.30274 1.30875 1.30936 1.31244 1.31806 1.32476 1.32489 1.32942 1.33123 1.34027 1.34438 1.34781 1.35083 1.35178 1.35797 1.36635 1.36932 1.37479 1.38000 1.38257 1.38495 1.39076 1.39283 1.39554 1.40030 1.40583 1.40989 1.41361 1.42020 1.42634 1.42931 1.43379 1.43466 1.44078 1.44384 1.44884 1.45242 1.46011 1.46080 1.46553 1.46848 1.47070 1.47786 1.48440 1.48667 1.48929 1.49855 1.50580 1.50911 1.51679 1.51922 1.52873 1.53264 1.54429 1.54840 1.55289 1.56028 1.56223 1.56556 1.57338 1.58183 1.58414 1.59237 1.59567 1.60632 1.61055 1.61648 1.62334 1.63189 1.63504 1.63798 1.64131 1.64976 1.65960 1.66686 1.66819 1.67819 1.68483 1.69446 1.69988 1.70275 1.71220 1.72358 1.72800 1.73920 1.74729 1.75256 1.75795 1.76160 1.77294 1.78062 1.79559 1.79985 1.80666 1.81167 1.82845 1.83821 1.84776 1.85241 1.86597 1.87466 1.88258 1.88517 1.89583 1.89749 1.91678 1.92307 1.92444 1.92695 1.93577 1.94419 1.95431 1.96206 1.96913 1.97623 1.98757 1.99137 1.99639 2.00184 2.00908 2.01968 2.02091 2.02780 2.02929 2.03852 2.04122 2.04701 2.04979 2.06043 2.06553 2.07087 2.07684 2.08019 2.08562 2.09688 2.10178 2.10720 2.12023 2.12143 2.12244 2.13491 2.13770 2.14866 2.15677 2.15779 2.16689 2.17429 2.18333 2.19476 2.19807 2.20761 2.21115 2.22747 2.22929 2.24028 2.24555 2.26237 2.26628 2.27742 2.28146 2.29695 2.30970 2.31984 2.33278 2.33325 2.34592 2.35628 2.36477 2.37309 2.38615 2.39135 2.40201 2.41208 2.41562 2.42584 2.44500 2.45839 2.47194 2.48858 2.49508 2.50342 2.50974 2.51983 2.53419 2.54300 2.54823 2.55577 2.56167 2.58042 2.58753 2.59044 2.60449 2.61657 2.63407 2.64107 2.64827 2.66478 2.67149 2.68560 2.68838 2.69895 2.71055 2.71654 2.72262 2.74137 2.74560 2.75334 2.75648 2.77394 2.78247 2.78852 2.79904 2.80296 2.80439 2.81217 2.81563 2.82151 2.82846 2.82984 2.84009 2.84369 2.85307 2.85703 2.86038 2.86567 2.87081 2.87497 2.88179 2.88788 2.89506 2.89957 2.90905 2.91426 2.91688 2.92292 2.92581 2.92754 2.93467 2.93621 2.94603 2.95441 2.96323 2.96885 2.97300 2.97574 2.98072 2.98242 2.99833 3.00394 3.00886 3.01409 3.02171 3.02783 3.04280 3.04566 3.04885 3.05828 3.06694 3.07347 3.07469 3.08226 3.08716 3.09439 3.10526 3.10897 3.11727 3.13367 3.14048 3.14524 3.15098 3.15710 3.16531 3.17036 3.17646 3.19150 3.19872 3.20297 3.21196 3.22407 3.23047 3.23725 3.24119 3.24554 3.24932 3.25374 3.25640 3.26234 3.27062 3.27932 3.28088 3.28523 3.29568 3.30079 3.30610 3.32004 3.32401 3.33202 3.34069 3.34258 3.34523 3.34811 3.35085 3.35954 3.36369 3.37799 3.38142 3.38496 3.39425 3.39962 3.41045 3.41725 3.42412 3.42784 3.44202 3.44679 3.45563 3.46509 3.48145 3.48356 3.49211 3.49755 3.50646 3.51165 3.52215 3.53239 3.53476 3.54972 3.55901 3.56310 3.57374 3.57473 3.58557 3.59038 3.59263 3.59907 3.60738 3.61268 3.62585 3.62626 3.63023 3.63615 3.64303 3.65018 3.66472 3.66612 3.68019 3.68583 3.68905 3.69265 3.69916 3.70663 3.70944 3.72915 3.73333 3.74483 3.75230 3.75736 3.76005 3.76685 3.77649 3.78110 3.78928 3.79669 3.81091 3.81681 3.83364 3.83904 3.85178 3.86187 3.87012 3.87781 3.88577 3.90161 3.90848 3.92199 3.93171 3.93967 3.94700 3.95682 3.97112 3.97938 3.99478 4.00548 4.00719 4.05294 4.06710 4.06887 4.07752 4.09774 4.11207 4.11705 4.13043 4.15011 4.15882 4.17250 4.18405 4.18799 4.19568 4.19919 4.21031 4.21182 4.21933 4.23341 4.24095 4.24722 4.24933 4.25957 4.26620 4.26860 4.27694 4.27968 4.29360 4.29896 4.30093 4.31400 4.31564 4.33035 4.33374 4.34184 4.34802 4.35068 4.35613 4.36443 4.37426 4.37631 4.37778 4.38752 4.39730 4.40650 4.40704 4.41113 4.42024 4.42537 4.42824 4.43658 4.44985 4.46230 4.47273 4.47437 4.48287 4.48456 4.49099 4.49297 4.50620 4.51461 4.51773 4.53788 4.54204 4.55323 4.55429 4.56225 4.57252 4.57695 4.58932 4.59091 4.60318 4.60700 4.61562 4.65583 4.66643 4.67178 4.69482 4.69776 4.70793 4.71710 4.73178 4.73960 4.75436 4.77516 4.80550 4.81879 4.83499 4.84098 4.85024 4.87024 4.88645 4.90974 4.91768 4.93657 4.95584 4.96004 4.99949 5.01306 5.03406 5.07238 5.08050 5.08959 5.10722 5.12524 5.13621 5.15550 5.15789 5.16723 5.17724 5.19670 5.20622 5.21743 5.21973 5.23334 5.26795 5.31164 5.31307 5.33146 5.36163 5.37721 5.38852 5.39792 5.41501 5.41746 5.43055 5.45108 5.46585 5.47367 5.49034 5.50932 5.52879 5.54411 5.56455 5.58323 5.60631 5.62388 5.64661 5.65168 5.67534 5.71046 5.71519 5.73544 5.76385 5.79819 5.83043 5.83931 5.85023 5.85635 5.86810 5.88009 5.88741 5.90032 5.91769 5.92598 5.95728 5.96570 5.97857 5.98558 6.00345 6.02202 6.04752 6.06964 6.08861 6.13378 6.17655 6.20282 6.21632 6.23114 6.30075 6.33604 6.39785 6.43782 6.45261 6.45890 6.51881 6.60328 6.61336 6.63031 6.69242 6.74760 6.94130 6.94997 7.01875 7.08381 7.10116 7.11009 7.13761 7.13924 7.14797 7.15664 7.16442 7.17412 7.19492 7.19975 7.21573 7.25222 7.25297 7.27324 7.28428 7.29582 7.30235 7.31524 7.31907 7.32750 7.34625 7.34868 7.36146 7.36498 7.37086 7.38947 7.40031 7.40271 7.42119 7.42380 7.43145 7.43554 7.44054 7.44843 7.46483 7.47340 7.49995 7.52491 7.52668 7.54367 7.55557 7.57223 7.58689 7.61220 7.61608 7.62459 7.64515 7.65538 7.68163 7.68456 7.73258 7.76317 7.77260 7.83853 7.84700 7.87762 7.88121 7.88883 7.91786 7.93419 7.93670 7.94816 7.95970 7.97298 7.98069 7.98938 7.99604 8.01853 8.02968 8.04671 8.06522 8.08811 8.10907 8.17687 8.19357 8.21373 8.25427 8.25684 8.26905 8.28872 8.30037 8.33191 8.34666 8.36887 8.40359 8.44245 8.45494 8.49814 8.50814 8.54070 8.61748 8.68264 8.78371 9.36625 9.39570 10.03069 10.22638 10.53096 10.55563 10.57160 10.61925 10.64288 10.76159 10.80892 10.87495 11.00526 11.06711 11.21118 11.36107 11.47549 12.22803 14.42067 14.44928 14.45815 14.46135 14.46811 14.48978 14.50115 14.53129 14.53230 14.56072 14.60484 14.71631 14.81939 14.84972 14.99175 15.05240 15.07451 15.11239 15.13982 15.22602 23.94691 24.09091 24.30277 24.31461 24.45398 24.55864 24.94340 24.96494 24.97785 24.99773 25.22694 25.27210 25.35553 25.38214 25.40211 25.42161 25.52349 25.78341 25.80168 26.04736 27.09844 28.09872 36.08683 36.15763 36.26858 50.22774 50.27754 50.31542 50.52775 216.03772 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 -0.250691 -0.677950 -0.296996 -0.493281 -0.698969 -0.357492 -0.445025 -0.601215 0.261131 -0.322009 -0.086936 0.026867 0.140801 0.722011 0.133856 -0.400806 -0.187167 0.252569 -0.395488 -0.047757 -0.082593 1.254716 -0.585257 -0.322179 0.845412 -0.190701 -0.044329 0.168660 0.191210 0.134684 0.149099 0.132947 0.133095 0.177317 0.170307 0.140275 0.166596 0.147690 0.147967 0.234821 0.157409 0.137293 0.154322 0.159687 0.146096 -0.00000 1.9505 -0.7732 -0.0067 2.0982 -175.3183 -147.5174 -160.0696 -11.6041 -1.3907 -8.1662 -14.3499 13.4511 0.8988 -11.6041 -1.3907 -8.1662 -4.2150 22.1752 8.7163 -19.1822 -26.7552 9.3251 -30.5154 22.1262 -29.6582 16.1970 -10707.6698 -3774.2673 -1770.6045 -343.2209 106.2630 -180.4701 -74.0680 13.4184 -55.8699 -2165.5828 -1951.3152 -935.4608 -97.9510 61.3721 -33.0867 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 APULGAR 2024-10-08T00:00:00.000 0 Single Point pyraclostrobin CONF87 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.6183704 RMSD=5.658e-09 Dipole=-0.7682846,-0.2705184,-0.1341609 Quadrupole=-8.9716764,-0.8989913,9.8706677,3.7380721,10.7115939,1.1937685 PG=C01 [X(C19H18Cl1N3O4)] 0 -5.8139073366 0.5894402984 2.4174415289 0 1.8262047283 -2.2121542376 -1.6212839558 0 1.3775628983 2.2397850877 1.1636613676 0 3.138095395 1.1663559572 2.6700216428 0 4.3100883316 0.338210198 0.9106654829 0 -1.508905832 -1.8046774251 -0.9147828989 0 2.2839759905 1.3404078842 0.5907005433 0 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3.480779993 -0.9103194715 0 2.3322907422 1.4662885747 -4.70137513 0 2.1109454077 3.5741413067 -3.3948026539 0 -2.5868117989 -3.0772519394 -2.2503535129 0 -0.0622047905 -3.6668889406 -3.1621650867 0 -3.9876772599 -1.212584665 -1.723236231 0 -1.3026298222 -1.0968045136 1.6184081375 0 -5.7853499516 -0.2583855786 -0.3180780992 0 -3.095838549 -0.0840273278 3.0181772059 0 -0.2425683925 1.0569311514 0.5759180705 0 0.3058706564 0.8338142178 2.2661949384 0 -0.5392371681 2.339602919 1.7938518085 0 5.1357259415 1.1873419916 3.2834631498 0 4.3024498851 -0.3722363934 3.4737703895 0 3.8749795874 1.0021727042 4.5422702869