Gaussian 16 GINC-HAMILTON19 APULGAR Optimization enoxastrobin CONF51 gas EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 105 105 756 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C22H22ClNO4)] C1[X(C22H22ClNO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 377.6926999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.1231,1.7322,2.3678;-2.1331,.4143,-2.0901;-4.0705,-2.0842,-1.5094;-.6535,-.9795,1.4579;-2.1275,-3.1713,-1.6791;-1.0725,.9161,-1.4111;-3.672,.7177,-.179;-3.2812,-.4236,.5297;-3.3307,.9868,-1.6229;-4.4807,1.6596,.4489;-3.7237,-.5783,1.8426;-2.395,-1.4708,-.0281;-4.9214,1.489,1.7497;-4.5405,.3581,2.4522;-2.8106,-2.3298,-1.1462;-1.1685,-1.6963,.4672;3.5488,.7656,-.2264;.0408,.4057,-1.7832;2.4246,.3962,-1.0805;1.1699,.8535,-.9831;4.7964,.1876,-.4672;3.445,1.6591,.8436;.1895,-.6021,-2.8801;5.8984,.4783,.3181;4.5356,1.9598,1.6365;5.7617,1.365,1.3723;-4.5808,-2.8444,-2.5916;.646,-1.3377,1.8831;-4.1032,.5635,-2.2685;-3.3191,2.069,-1.7928;-4.7675,2.553,-.0943;-3.4266,-1.4639,2.3894;-5.551,2.2381,2.2115;-4.8727,.2061,3.4707;-.5523,-2.4907,.0508;2.6613,-.3389,-1.8425;.904,1.5827,-.2262;4.9096,-.5078,-1.29;2.499,2.1332,1.0695;-.0715,-1.6025,-2.5306;-.4729,-.3767,-3.7133;1.2067,-.6307,-3.2628;6.8549,.0183,.1123;4.4362,2.6534,2.4599;-4.5846,-3.9121,-2.3699;-4.0072,-2.6829,-3.505;-5.6024,-2.5044,-2.7405;1.3677,-1.281,1.0657;.6666,-2.3418,2.3142;.937,-.6237,2.6492; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499985/Gau-1533266.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499985/" 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 enoxastrobin CONF51 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 46 47 48 49 50 35 16 16 16 16 14 12 12 12 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 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 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 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 -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 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.726 1.3557 1.4072 1.334 1.4176 1.3268 1.4134 1.2078 1.28 1.3991 1.5079 1.3912 1.3941 1.4809 1.0921 1.0955 1.384 1.0842 1.384 1.0823 1.47 1.3418 1.3848 1.082 1.082 1.0882 1.4593 1.3959 1.3979 1.4545 1.4971 1.339 1.0849 1.0842 1.384 1.0833 1.3815 1.082 1.0914 1.088 1.0872 1.3843 1.0811 1.3881 1.0812 1.0905 1.0906 1.0869 1.0919 1.0929 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 110.4226 116.6871 116.3966 112.7872 124.5713 119.0793 116.2885 118.6135 123.5823 117.7911 115.9737 104.3579 109.9605 109.6793 109.0977 107.3837 121.7261 119.0462 119.2266 121.8071 118.643 119.5451 122.0395 121.788 116.1705 119.3356 120.0731 120.5899 119.4322 120.0483 120.519 122.8419 111.5027 125.6496 122.6574 117.4076 119.9342 118.8675 123.5412 117.5841 113.1141 124.5994 122.2217 126.3621 114.4853 119.1371 125.6137 113.6225 120.6831 121.7891 119.3552 118.8557 121.3196 120.3173 118.3631 111.0165 111.1736 111.6291 106.8289 108.2044 107.7897 119.2111 120.4655 120.3234 119.6582 120.2728 120.069 119.8419 119.7206 120.4375 111.783 111.7559 105.9752 108.4877 109.3191 109.4668 111.6751 111.6384 106.9632 109.296 108.4573 108.695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 D99 D100 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 178.7285 -62.4769 176.768 61.8652 -1.4774 179.3514 61.259 -60.5545 -179.7296 179.5348 -0.7869 58.2011 -64.4974 176.7178 -175.061 2.061 -176.7617 4.5848 0.2894 -178.364 -28.6133 89.2382 -153.3996 154.2611 -87.8874 29.4747 -0.7882 178.8286 176.5037 -3.8795 0.4399 179.639 179.1718 -1.6291 -66.5476 113.9952 114.7886 -64.6685 0.5493 -179.8992 -179.0667 0.4847 -0.6841 179.5853 -179.8761 0.3933 -3.4218 177.4352 176.0641 -3.0789 -1.8956 178.434 178.6172 -1.0533 0.1867 179.916 -179.3624 0.3669 179.8545 1.3117 0.8558 -177.687 -178.9704 1.0318 0.0881 -179.9098 178.9338 -1.0286 -0.0769 179.9607 174.1064 -2.6264 -3.0934 -179.8262 -79.5597 39.2182 159.6191 97.3112 -143.9109 -23.5099 -175.4631 1.0559 3.0186 179.5376 0.0688 -179.9962 -179.9333 0.0017 -0.0905 -179.996 179.8726 -0.0329 179.6475 -0.2407 -0.2876 179.8242 -179.6361 0.2522 0.2695 -179.8422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 784 A 756 A 1201 784 2701.3077484277 50 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= 756 RedAO= T EigKep= 1.39D-06 NBF= 756 NBsUse= 750 1.00D-06 EigRej= 9.46D-07 NBFU= 750 Berny optimization. local minimum Step number 21 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00208 0.00884 0.01111 0.01275 0.01362 0.01428 0.01454 0.01500 0.01633 0.01799 0.01870 0.01985 0.02123 0.02147 0.02177 0.02211 0.02227 0.02228 0.02235 0.02242 0.02252 0.02265 0.02270 0.02284 0.02291 0.02294 0.02298 0.02300 0.02300 0.02567 0.02846 0.02877 0.03404 0.03669 0.04527 0.06021 0.07018 0.07140 0.07508 0.07704 0.09500 0.10204 0.10287 0.10701 0.10731 0.12224 0.12792 0.15010 0.15555 0.15957 0.15966 0.15989 0.15993 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16009 0.16028 0.16049 0.16055 0.16128 0.16251 0.16527 0.21944 0.21999 0.22012 0.22264 0.22393 0.22543 0.22808 0.23504 0.24366 0.24446 0.24683 0.24943 0.24995 0.25000 0.25006 0.25024 0.25121 0.25479 0.25946 0.27300 0.28311 0.31440 0.32021 0.33091 0.33775 0.34238 0.34476 0.34612 0.34626 0.34739 0.34762 0.34793 0.35003 0.35038 0.35162 0.35179 0.35256 0.35368 0.35492 0.35550 0.35617 0.35678 0.35752 0.35755 0.35761 0.35808 0.35847 0.35860 0.36827 0.37460 0.39865 0.41636 0.42609 0.42899 0.43007 0.43189 0.43310 0.44202 0.46729 0.46972 0.47167 0.47694 0.47976 0.48158 0.48396 0.49382 0.51272 0.57002 0.57502 0.58932 0.61087 0.64371 0.78648 0.99084 1.35176 -4.11638848e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A77 A78 A79 A80 A81 A82 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 D98 D99 D100 3.32143 2.62846 2.70209 2.55700 2.71565 2.53279 2.70969 2.29915 2.44262 2.66075 2.86470 2.64197 2.64846 2.81248 2.06405 2.06861 2.62902 2.05177 2.62706 2.04763 2.78921 2.54837 2.63087 2.04882 2.04874 2.05478 2.76674 2.65520 2.65904 2.75252 2.84161 2.54453 2.05221 2.05100 2.62864 2.05027 2.62284 2.04684 2.06601 2.06271 2.05753 2.62744 2.04553 2.63483 2.04578 2.06210 2.06318 2.05668 2.06567 2.06880 2.05669 1.92189 2.01781 2.02385 1.94833 2.17088 2.07701 2.03455 2.07108 2.15738 2.05426 2.02232 1.80216 1.90404 1.91714 1.91273 1.90015 2.12448 2.07656 2.08211 2.12533 2.06689 2.09096 2.13710 2.13122 2.01486 2.08352 2.09544 2.10415 2.08479 2.09483 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-0.00024 -0.00023 -0.00024 0.00007 0.00004 0.00005 0.00002 -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 3.32141 2.62837 2.70206 2.55698 2.71560 2.53279 2.70967 2.29923 2.44269 2.66076 2.86473 2.64196 2.64846 2.81250 2.06405 2.06862 2.62904 2.05177 2.62707 2.04763 2.78920 2.54837 2.63087 2.04882 2.04874 2.05478 2.76673 2.65522 2.65906 2.75245 2.84165 2.54454 2.05222 2.05101 2.62862 2.05028 2.62283 2.04684 2.06602 2.06271 2.05755 2.62747 2.04554 2.63485 2.04579 2.06212 2.06320 2.05668 2.06567 2.06882 2.05669 1.92194 2.01782 2.02384 1.94838 2.17087 2.07702 2.03454 2.07108 2.15738 2.05426 2.02227 1.80217 1.90406 1.91710 1.91273 1.90021 2.12446 2.07657 2.08212 2.12532 2.06688 2.09098 2.13712 2.13124 2.01481 2.08353 2.09543 2.10415 2.08480 2.09482 2.10356 2.13396 1.95143 2.19780 2.14557 2.04482 2.09276 2.07678 2.15449 2.05184 1.97555 2.15056 2.15610 2.20721 2.00042 2.07542 2.20050 1.97784 2.10339 2.12505 2.08251 2.07561 2.11806 2.09764 2.06748 1.92837 1.91443 1.95453 1.86007 1.90436 1.89946 2.07796 2.10842 2.09681 2.08498 2.10535 2.09286 2.08872 2.08600 2.10846 1.93120 1.92685 1.84109 1.90207 1.93007 1.93233 1.92917 1.93385 1.85270 1.92456 1.91041 1.91175 3.05081 -1.07773 3.10901 1.09011 -0.03542 3.10725 1.04880 -1.05833 3.13663 -3.03861 0.09396 1.11855 -1.02033 -3.09453 -3.05897 0.03683 -3.10377 0.07141 -0.00530 -3.11331 -0.52832 1.50465 -2.69166 2.65543 -1.59478 0.49209 -0.01001 3.12222 3.09180 -0.05916 0.01608 -3.12943 3.12608 -0.01943 -1.06646 2.06974 2.10842 -1.03857 0.01481 -3.13993 -3.11739 0.01107 -0.01144 3.13486 3.13413 -0.00276 -0.08627 3.05645 3.06039 -0.08008 -0.01670 3.13415 3.11985 -0.01249 -0.00404 3.13283 -3.13242 0.00444 -3.09721 0.06272 0.05799 -3.06526 -3.13340 0.01126 -0.00462 3.14004 3.13309 -0.00510 0.00493 -3.13327 3.03793 -0.04562 -0.05771 -3.14125 -1.22537 0.82019 2.93103 1.86573 -2.37190 -0.26106 -3.06293 0.01678 0.05962 3.13933 0.00199 -3.13952 3.14053 -0.00098 -0.00262 3.14121 3.13563 -0.00372 3.13939 0.00049 -0.00228 -3.14118 -3.13908 -0.00018 0.00029 3.13919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000008 0.001707 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.058023e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7576 1.3909 1.4299 1.3531 1.4371 1.3403 1.4339 1.2167 1.2926 1.408 1.5159 1.3981 1.4015 1.4883 1.0922 1.0947 1.3912 1.0858 1.3902 1.0836 1.476 1.3485 1.3922 1.0842 1.0841 1.0873 1.4641 1.4051 1.4071 1.4566 1.5037 1.3465 1.086 1.0853 1.391 1.085 1.3879 1.0831 1.0933 1.0915 1.0888 1.3904 1.0824 1.3943 1.0826 1.0912 1.0918 1.0883 1.0931 1.0948 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 110.1164 115.6122 115.9579 111.6313 124.3821 119.0038 116.5711 118.664 123.6089 117.7005 115.8702 103.256 109.0935 109.8439 109.5916 108.8707 121.7236 118.9783 119.296 121.7725 118.4238 119.8033 122.4466 122.1098 115.443 119.377 120.0597 120.559 119.4498 120.0246 120.525 122.2678 111.8057 125.9265 122.9332 117.1585 119.9063 118.9903 123.4428 117.5625 113.1907 123.2175 123.5362 126.4648 114.6136 118.9136 126.0831 113.3201 120.5137 121.7567 119.3187 118.9244 121.356 120.1853 118.4585 110.4872 109.6898 111.9893 106.5733 109.1102 108.829 119.057 120.8034 120.1395 119.4591 120.6278 119.9129 119.6739 119.5178 120.8082 110.6481 110.4002 105.4864 108.9829 110.5845 110.7141 110.5315 110.8023 106.1526 110.2702 109.4575 109.5347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D97 D98 D99 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 174.7958 -61.7524 178.1262 62.4568 -2.0252 178.0374 60.0972 -60.6346 179.7199 -174.0978 5.3875 64.1364 -58.413 -177.2572 -175.2645 2.1067 -177.8309 4.089 -0.3017 -178.3817 -30.2732 86.2099 -154.224 152.1428 -91.3741 28.192 -0.5728 178.8913 177.1474 -3.3885 0.9179 -179.3078 179.1119 -1.1137 -61.1054 118.5849 120.7973 -59.5124 0.8466 -179.905 -178.6158 0.6326 -0.6533 179.616 179.5754 -0.1553 -4.935 175.1304 175.3555 -4.5791 -0.9552 179.5732 178.7554 -0.7162 -0.2308 179.4985 -179.4753 0.254 -177.4569 3.593 3.3224 -175.6277 -179.5313 0.6441 -0.2649 179.9106 179.5131 -0.292 0.2821 -179.523 174.0633 -2.6123 -3.2982 -179.9738 -70.1887 47.0124 167.9553 106.9121 -135.8869 -14.9439 -175.4967 0.9594 3.4128 179.869 0.1145 -179.8809 179.9397 -0.0557 -0.1499 179.9785 179.6585 -0.2132 179.8739 0.0282 -0.1307 -179.9764 -179.8564 -0.0105 0.0161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0581063258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7704,1.0003,.2513;-2.3119,-1.005,-1.6151;-4.5766,-1.2135,.5342;-.5656,.9437,1.7066;-2.968,-2.399,1.5716;-1.0355,-.4527,-1.6332;-3.3713,1.1777,-1.0255;-3.0917,1.1288,.3536;-3.2821,-.0128,-1.9598;-3.8094,2.3812,-1.5861;-3.2573,2.2939,1.1149;-2.5873,-.0863,1.0494;-3.9869,3.5255,-.8151;-3.7057,3.4813,.5477;-3.3527,-1.3474,1.0956;-1.3936,-.1098,1.6763;3.6005,-.724,-.4299;-.1459,-1.2952,-1.2213;2.279,-1.3255,-.6181;1.1879,-.7184,-1.1222;4.6476,-1.5211,.0624;3.8833,.6273,-.7018;-.4711,-2.7091,-.8257;5.9229,-1.0068,.2722;5.1508,1.1551,-.498;6.1659,.3326,-.011;-5.3764,-2.4068,.4958;.7193,.7153,2.3008;-4.2232,-.5669,-1.9451;-3.0917,.3349,-2.9801;-4.0075,2.4233,-2.6528;-3.0302,2.2548,2.1736;-4.3294,4.4443,-1.2777;-3.8296,4.3642,1.1645;-1.0632,-1.0153,2.1795;2.2021,-2.3591,-.294;1.2349,.3145,-1.4521;4.4607,-2.5668,.2831;3.1055,1.2821,-1.0753;-1.0361,-2.7242,.1101;-1.1112,-3.165,-1.5833;.4251,-3.3167,-.711;6.7189,-1.6354,.6503;5.3554,2.1965,-.7115;-5.5565,-2.7819,1.5045;-4.8754,-3.1821,-.0873;-6.3123,-2.1142,.0235;1.2882,-.0123,1.7161;.6139,.3718,3.3349;1.2342,1.6741,2.2865; 0.3146517 0.0718903 0.0668137 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= 766 766 766 766 766 MxSgAt= 50 MxSgA2= 50. 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.95D-07 NBFU= 751 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= 766 765 765 765 766 MxSgAt= 50 MxSgA2= 50. 1 -1.88239296e-01 -1.20319669e-01 2.19561072e-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 46 47 48 49 50 17 8 8 8 8 7 6 6 6 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 1 1 1 1 0.011591777 0.003235231 0.008465211 -0.006340878 -0.010910527 -0.015057757 -0.011655418 0.007977301 0.000996588 -0.002841348 0.007984736 0.006000718 0.008719209 -0.010455453 -0.008432124 0.003056435 0.012465911 0.011282451 -0.000326832 0.001219185 -0.001554990 0.000596226 -0.001091202 -0.000534731 -0.011544078 0.005742310 0.000174748 -0.001710259 0.004392456 -0.002125095 0.000725929 -0.004008918 0.003612799 -0.001629011 -0.000018315 -0.000574254 -0.003353902 0.003783182 0.001997630 -0.001190169 -0.001223910 0.005011175 0.006223196 0.004344640 0.009002029 0.000018294 -0.008365287 -0.005725749 -0.003862321 -0.001372205 -0.002900070 0.013381887 -0.002522362 -0.001173750 0.004519025 -0.002138974 -0.000864811 -0.004250996 0.001951428 0.000199067 0.002326643 -0.003763499 -0.003891147 -0.004381083 0.003330660 0.002404505 0.000055560 -0.002940138 -0.003830444 0.004168564 -0.003041560 -0.002158586 -0.002100974 0.003633246 0.003733559 -0.004557134 -0.001236273 -0.003432344 -0.006491872 -0.005627232 -0.009177621 0.011381557 -0.001977480 0.004193160 0.000196952 -0.002098856 -0.000592992 0.001644684 0.000393006 -0.000323263 -0.000254393 0.001040031 -0.000692579 0.001053073 -0.000929576 0.000336448 -0.000936546 0.001124018 0.000727654 -0.000442675 -0.000264505 0.001531567 -0.000027849 0.000404080 -0.000103884 -0.000054804 -0.000518028 -0.000395798 -0.000504826 0.000301248 0.000407730 0.000053934 -0.000830234 -0.000972244 -0.000871820 0.000265491 0.000099199 -0.001764387 -0.001649831 0.001451565 -0.002659568 0.001176998 0.000048127 0.001797432 0.000274967 0.000065574 0.001211821 -0.000227903 0.000234331 0.000419437 0.000665322 0.000999331 0.001640774 -0.000895841 0.001717471 0.002521382 0.000892709 0.000161424 -0.001416985 0.001172681 0.000542779 -0.000045194 0.000731805 -0.002285639 -0.001554786 -0.001930744 0.000426651 -0.000533684 0.001536210 0.000976383 0.015057757 0.004340325 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1667.76113618831 -1667.76114404617 -0.000007857855 -1667.76114406985 -0.000000023682 -1667.76114412077 -0.000000050920 -1667.76114412446 -0.000000003694 -1667.76114412582 -0.000000001352 -1667.76114412567 0.000000000146 -1667.76114412549 0.000000000183 -1667.76114412562 -0.000000000130 -1667.76114412570 -0.000000000081 -1667.76114413 10 1.661683453301e+03 -9.282949291331e+03 3.266465673754e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414333427 LenY= 1413717987 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) PT255139.200S Tue Oct 8 07:26:29 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 46 47 48 49 50 Cl O O O O N C C C 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 H H H H 0.398845 0.227034 -0.036679 0.045136 -0.242804 -0.279945 0.357083 -0.013659 -0.436245 -0.009802 0.078670 0.002785 -0.072537 -0.426184 -0.278587 -0.433784 0.885041 0.048106 -0.012135 -0.450432 -0.147126 -0.946617 -0.676134 -0.501897 -0.578424 0.734378 -0.191368 -0.239518 0.187597 0.148759 0.111681 0.110863 0.120934 0.121728 0.149724 0.106700 0.120842 0.122312 0.125758 0.212424 0.175635 0.141122 0.145402 0.144675 0.159814 0.162593 0.152025 0.168140 0.148210 0.159861 -0.00000 -101.56097 -19.17418 -19.17171 -19.16541 -19.10241 -14.36084 -10.29895 -10.24899 -10.24575 -10.23560 -10.22744 -10.22367 -10.22171 -10.20631 -10.19967 -10.19924 -10.19801 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50.06609 215.76668 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 46 47 48 49 50 Cl O O O O N C C C 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 H H H H 0.405492 0.203185 -0.048780 0.019626 -0.228102 -0.290938 0.485519 -0.058850 -0.461974 -0.069589 0.105666 0.229418 -0.078224 -0.441073 -0.457153 -0.503954 1.314559 -0.033003 -0.048777 -0.462099 -0.336387 -0.833200 -0.662740 -0.546248 -0.832683 0.795678 -0.180939 -0.238059 0.193307 0.150952 0.113584 0.115222 0.122617 0.123159 0.151331 0.106444 0.127415 0.125401 0.130523 0.213954 0.177112 0.136862 0.148448 0.147681 0.162715 0.165031 0.153175 0.182268 0.146829 0.159598 -0.00000 -1.54500157e-01 -1.45234420e-01 1.20273095e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3927 -0.3691 0.3057 0.6196 -176.4874 -165.0630 -169.3750 -4.5090 8.8605 1.7589 -6.1789 5.2455 0.9335 -4.5090 8.8605 1.7589 -204.7546 4.9310 19.3526 -1.7189 -66.7457 -16.2865 -24.8698 15.9717 -10.6306 -16.9644 -17186.4916 -2973.8181 -1563.0550 141.5253 151.6462 -11.9224 42.8776 66.0431 5.8535 -3010.5342 -3034.2992 -790.1091 -73.9384 47.5821 -2.2393 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1667.7611441 2.667E-9 1.41E-5 -1.1967012,-2.9291512,4.1258524,-7.7578119,-0.7968297,-0.636841 C01 [X(C22H22Cl1N1O4)] -0.0995206 -0.2053975 -0.0856532 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Gaussian 16 GINC-HAMILTON19 APULGAR Optimization enoxastrobin CONF51 gas EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] 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 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.1712,1.9128,2.3229;-2.1599,.3773,-2.1192;-4.0867,-2.0267,-1.5719;-.6918,-1.119,1.5533;-2.1367,-3.1408,-1.7312;-1.0798,.9325,-1.4411;-3.6961,.7143,-.1799;-3.2899,-.4189,.5504;-3.3831,.946,-1.645;-4.4831,1.6817,.452;-3.6853,-.5325,1.8901;-2.424,-1.4924,-.0088;-4.8836,1.5472,1.7776;-4.4784,.4305,2.5034;-2.8249,-2.3077,-1.1721;-1.2141,-1.7816,.5119;3.5546,.7655,-.2127;.0329,.3626,-1.7696;2.4254,.3518,-1.0478;1.1724,.8425,-.9996;4.8141,.1831,-.4334;3.4478,1.7134,.8217;.1266,-.7295,-2.7991;5.9237,.5263,.3321;4.5458,2.0666,1.5938;5.7806,1.4694,1.3437;-4.5461,-2.7445,-2.729;.6563,-1.4607,1.9023;-4.1409,.4642,-2.2667;-3.3837,2.0203,-1.855;-4.781,2.5642,-.106;-3.361,-1.4006,2.4517;-5.4952,2.3134,2.2405;-4.773,.3109,3.5399;-.614,-2.5784,.0791;2.6516,-.442,-1.7535;.9171,1.6345,-.3027;4.9283,-.5523,-1.2228;2.4951,2.1832,1.0337;-.3276,-1.65,-2.4228;-.4375,-.4451,-3.6892;1.1572,-.9319,-3.086;6.8873,.0692,.1475;4.4503,2.7976,2.3866;-4.5296,-3.8202,-2.5462;-3.9144,-2.521,-3.591;-5.5647,-2.4007,-2.8987;1.3406,-1.1982,1.0913;.7387,-2.5266,2.138;.8987,-.8728,2.7856; Optimization enoxastrobin CONF51 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 46 47 48 49 50 35 16 16 16 16 14 12 12 12 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 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 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 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7576 1.3909 1.4299 1.3531 1.4371 1.3403 1.4339 1.2167 1.2926 1.408 1.5159 1.3981 1.4015 1.4883 1.0922 1.0947 1.3912 1.0858 1.3902 1.0836 1.476 1.3485 1.3922 1.0842 1.0841 1.0873 1.4641 1.4051 1.4071 1.4566 1.5037 1.3465 1.086 1.0853 1.391 1.085 1.3879 1.0831 1.0933 1.0915 1.0888 1.3904 1.0824 1.3943 1.0826 1.0912 1.0918 1.0883 1.0931 1.0948 1.0884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 110.1164 115.6122 115.9579 111.6313 124.3821 119.0038 116.5711 118.664 123.6089 117.7005 115.8702 103.256 109.0935 109.8439 109.5916 108.8707 121.7236 118.9783 119.296 121.7725 118.4238 119.8033 122.4466 122.1098 115.443 119.377 120.0597 120.559 119.4498 120.0246 120.525 122.2678 111.8057 125.9265 122.9332 117.1585 119.9063 118.9903 123.4428 117.5625 113.1907 123.2175 123.5362 126.4648 114.6136 118.9136 126.0831 113.3201 120.5137 121.7567 119.3187 118.9244 121.356 120.1853 118.4585 110.4872 109.6898 111.9893 106.5733 109.1102 108.829 119.057 120.8034 120.1395 119.4591 120.6278 119.9129 119.6739 119.5178 120.8082 110.6481 110.4002 105.4864 108.9829 110.5845 110.7141 110.5315 110.8023 106.1526 110.2702 109.4575 109.5347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D98 D99 D100 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 174.7958 -61.7524 178.1262 62.4568 -2.0252 178.0374 60.0972 -60.6346 179.7199 -174.0978 5.3875 64.1364 -58.413 -177.2572 -175.2645 2.1067 -177.8309 4.089 -0.3017 -178.3817 -30.2732 86.2099 -154.224 152.1428 -91.3741 28.192 -0.5728 178.8913 177.1474 -3.3885 0.9179 -179.3078 179.1119 -1.1137 -61.1054 118.5849 120.7973 -59.5124 0.8466 -179.905 -178.6158 0.6326 -0.6533 179.616 179.5754 -0.1553 -4.935 175.1304 175.3555 -4.5791 -0.9552 179.5732 178.7554 -0.7162 -0.2308 179.4985 -179.4753 0.254 -177.4569 3.593 3.3224 -175.6277 -179.5313 0.6441 -0.2649 179.9106 179.5131 -0.292 0.2821 -179.523 174.0633 -2.6123 -3.2982 -179.9738 -70.1887 47.0124 167.9553 106.9121 -135.8869 -14.9439 -175.4967 0.9594 3.4128 179.869 0.1145 -179.8809 179.9397 -0.0557 -0.1499 179.9785 179.6585 -0.2132 179.8739 0.0282 -0.1307 -179.9764 -179.8564 -0.0105 0.0161 179.862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00096 0.00212 0.00314 0.00402 0.00624 0.00715 0.00780 0.01459 0.01501 0.01623 0.01710 0.01719 0.01740 0.01777 0.01851 0.01945 0.01976 0.02093 0.02162 0.02189 0.02211 0.02229 0.02429 0.02445 0.02499 0.02612 0.02625 0.02639 0.02697 0.02778 0.02843 0.02923 0.04192 0.04267 0.04948 0.05414 0.05742 0.05848 0.06746 0.07432 0.08325 0.08449 0.08528 0.08686 0.09371 0.10457 0.11066 0.11276 0.11376 0.11770 0.11941 0.11945 0.12182 0.12235 0.12419 0.12638 0.12712 0.12722 0.13035 0.13432 0.13591 0.14377 0.14770 0.15362 0.16004 0.17258 0.18089 0.18309 0.18327 0.18516 0.18633 0.18708 0.18844 0.18999 0.19306 0.19333 0.19529 0.19619 0.19744 0.20010 0.20714 0.22366 0.22853 0.23377 0.23744 0.24221 0.24740 0.25019 0.25543 0.25942 0.27813 0.28515 0.29622 0.30007 0.31805 0.32814 0.32904 0.32987 0.33316 0.33445 0.33481 0.33604 0.33643 0.34147 0.34180 0.34396 0.34471 0.34609 0.34872 0.35018 0.35155 0.35437 0.35466 0.35571 0.35613 0.35743 0.35947 0.35968 0.36143 0.36651 0.36924 0.37007 0.38790 0.40929 0.41145 0.41372 0.42951 0.43106 0.44340 0.45678 0.45695 0.46101 0.46249 0.46418 0.46651 0.50227 0.50395 0.52827 0.58038 0.59784 0.73915 0.80860 1.21968 Angle between quadratic step and forces= 79.70 degrees. 1 2 0.00067975 0.00000029 0.00000017 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 R48 R49 R50 R51 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 A77 A78 A79 A80 A81 A82 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 D98 D99 D100 3.32143 2.62846 2.70209 2.55700 2.71565 2.53279 2.70969 2.29915 2.44262 2.66075 2.86470 2.64197 2.64846 2.81248 2.06405 2.06861 2.62902 2.05177 2.62706 2.04763 2.78921 2.54837 2.63087 2.04882 2.04874 2.05478 2.76674 2.65520 2.65904 2.75252 2.84161 2.54453 2.05221 2.05100 2.62864 2.05027 2.62284 2.04684 2.06601 2.06271 2.05753 2.62744 2.04553 2.63483 2.04578 2.06210 2.06318 2.05668 2.06567 2.06880 2.05669 1.92189 2.01781 2.02385 1.94833 2.17088 2.07701 2.03455 2.07108 2.15738 2.05426 2.02232 1.80216 1.90404 1.91714 1.91273 1.90015 2.12448 2.07656 2.08211 2.12533 2.06689 2.09096 2.13710 2.13122 2.01486 2.08352 2.09544 2.10415 2.08479 2.09483 2.10356 2.13398 1.95138 2.19783 2.14559 2.04480 2.09276 2.07677 2.15448 2.05185 1.97555 2.15055 2.15611 2.20723 2.00038 2.07543 2.20056 1.97781 2.10336 2.12505 2.08250 2.07562 2.11806 2.09763 2.06749 1.92837 1.91445 1.95458 1.86005 1.90433 1.89942 2.07794 2.10842 2.09683 2.08496 2.10535 2.09288 2.08870 2.08598 2.10850 1.93117 1.92685 1.84108 1.90211 1.93006 1.93233 1.92914 1.93387 1.85271 1.92458 1.91039 1.91174 3.05076 -1.07778 3.10889 1.09008 -0.03535 3.10734 1.04889 -1.05827 3.13670 -3.03858 0.09403 1.11939 -1.01950 -3.09372 -3.05894 0.03677 -3.10374 0.07137 -0.00527 -3.11335 -0.52837 1.50465 -2.69172 2.65539 -1.59478 0.49204 -0.01000 3.12224 3.09181 -0.05914 0.01602 -3.12951 3.12609 -0.01944 -1.06649 2.06970 2.10831 -1.03869 0.01478 -3.13993 -3.11743 0.01104 -0.01140 3.13489 3.13418 -0.00271 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4.128361 5.639647 5.764378 4.833407 5.603453 7.972443 1.088355 7.260301 6.945822 7.241084 4.305240 7.164610 5.842767 3.538686 4.884851 3.978068 5.692868 3.867431 5.407023 6.625114 5.877625 6.611455 5.122983 8.159753 8.157467 8.741952 1.781007 1.783208 0.000000 C22H22ClNO4 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 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7704,1.0003,.2513;-2.3119,-1.005,-1.6151;-4.5766,-1.2135,.5342;-.5656,.9437,1.7066;-2.968,-2.399,1.5716;-1.0355,-.4527,-1.6332;-3.3713,1.1777,-1.0255;-3.0917,1.1288,.3536;-3.2821,-.0128,-1.9598;-3.8094,2.3812,-1.5861;-3.2573,2.2939,1.1149;-2.5873,-.0863,1.0494;-3.9869,3.5255,-.8151;-3.7057,3.4813,.5477;-3.3527,-1.3474,1.0956;-1.3936,-.1098,1.6763;3.6005,-.724,-.4299;-.1459,-1.2952,-1.2213;2.279,-1.3255,-.6181;1.1879,-.7184,-1.1222;4.6476,-1.5211,.0624;3.8833,.6273,-.7018;-.4711,-2.7091,-.8257;5.9229,-1.0068,.2722;5.1508,1.1551,-.498;6.1659,.3326,-.011;-5.3764,-2.4068,.4958;.7193,.7153,2.3008;-4.2232,-.5669,-1.9451;-3.0917,.3349,-2.9801;-4.0075,2.4233,-2.6528;-3.0302,2.2548,2.1736;-4.3294,4.4443,-1.2777;-3.8296,4.3642,1.1645;-1.0632,-1.0153,2.1795;2.2021,-2.3591,-.294;1.2349,.3145,-1.4521;4.4607,-2.5668,.2831;3.1055,1.2821,-1.0753;-1.0361,-2.7242,.1101;-1.1112,-3.165,-1.5833;.4251,-3.3167,-.711;6.7189,-1.6354,.6503;5.3554,2.1965,-.7115;-5.5565,-2.7819,1.5045;-4.8754,-3.1821,-.0873;-6.3123,-2.1142,.0235;1.2882,-.0123,1.7161;.6139,.3718,3.3349;1.2342,1.6741,2.2865; 0.3146517 0.0718903 0.0668137 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.95D-07 NBFU= 751 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= 766 765 765 766 766 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.76114412578 -1667.76114412572 0.000000000060 -1667.76114413 2 1.661683453604e+03 -9.282949293751e+03 3.266465675871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414333427 LenY= 1413717987 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15566 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= 740000000 NMat= 150 IRICut= 375 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.36% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.78D-14 1.00D-09 XBig12= 6.34D+02 1.89D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.78D-14 1.00D-09 XBig12= 1.41D+02 1.72D+00. 150 vectors produced by pass 2 Test12= 6.78D-14 1.00D-09 XBig12= 1.68D+00 1.40D-01. 150 vectors produced by pass 3 Test12= 6.78D-14 1.00D-09 XBig12= 8.40D-03 1.07D-02. 150 vectors produced by pass 4 Test12= 6.78D-14 1.00D-09 XBig12= 2.15D-05 3.11D-04. 138 vectors produced by pass 5 Test12= 6.78D-14 1.00D-09 XBig12= 3.38D-08 1.06D-05. 62 vectors produced by pass 6 Test12= 6.78D-14 1.00D-09 XBig12= 4.40D-11 3.59D-07. 5 vectors produced by pass 7 Test12= 6.78D-14 1.00D-09 XBig12= 5.55D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 955 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 327.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 462.657 0.474 294.836 53.891 -9.539 226.258 626.286 -6.575 470.475 109.748 -26.175 377.406 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT147045.100S Tue Oct 8 18:19:54 2024 -101.56097 -19.17418 -19.17171 -19.16541 -19.10241 -14.36084 -10.29895 -10.24899 -10.24575 -10.23560 -10.22744 -10.22367 -10.22171 -10.20631 -10.19967 -10.19924 -10.19801 -10.19757 -10.19505 -10.19189 -10.18870 -10.18612 -10.18369 -10.17452 -10.17385 -10.17291 -10.17221 -10.17064 -9.47552 -7.24008 -7.23040 -7.23002 -1.10565 -1.09864 -1.08994 -1.01486 -0.90592 -0.89600 -0.86580 -0.85803 -0.81499 -0.80455 -0.77497 -0.77026 -0.74797 -0.74528 -0.73888 -0.72220 -0.70528 -0.68374 -0.64633 -0.63494 -0.62365 -0.60468 -0.60076 -0.58688 -0.56091 -0.55114 -0.53562 -0.53332 -0.51563 -0.50946 -0.49882 -0.49573 -0.48774 -0.48375 -0.48246 -0.47677 -0.47606 -0.46935 -0.45652 -0.45000 -0.44844 -0.44455 -0.43779 -0.43143 -0.42430 -0.41824 -0.41625 -0.41329 -0.41125 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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 46 47 48 49 50 Cl O O O O N C C C 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 H H H H 0.405492 0.203185 -0.048780 0.019626 -0.228102 -0.290938 0.485519 -0.058850 -0.461974 -0.069589 0.105666 0.229419 -0.078224 -0.441073 -0.457153 -0.503954 1.314559 -0.033003 -0.048777 -0.462099 -0.336387 -0.833200 -0.662740 -0.546248 -0.832682 0.795678 -0.180939 -0.238059 0.193307 0.150952 0.113584 0.115222 0.122617 0.123159 0.151331 0.106444 0.127415 0.125401 0.130523 0.213954 0.177112 0.136862 0.148448 0.147681 0.162715 0.165031 0.153175 0.182268 0.146829 0.159598 -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 28 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C 0.405492 0.203185 -0.048780 0.019626 -0.228102 -0.290938 0.485519 -0.058850 -0.117715 0.043994 0.220889 0.229419 0.044393 -0.317914 -0.457153 -0.352623 1.314559 -0.033003 0.057667 -0.334684 -0.210985 -0.702677 -0.134811 -0.397800 -0.685001 0.795678 0.299982 0.250635 -0.00000 -1.54500406e-01 -1.45234326e-01 1.20272913e-01 4.62657352e+02 4.74215216e-01 2.94836258e+02 5.38908445e+01 -9.53926289e+00 2.26257844e+02 -5.5890 -1.9375 -1.7421 -0.0017 -0.0015 0.0002 12.0790 15.5947 19.6131 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9600 15.5857 19.6045 42.6663 51.0712 60.3156 71.2327 75.4786 93.7912 97.4149 100.9767 117.4848 123.5511 132.3558 139.9008 151.1641 160.9596 175.6483 178.2268 198.0357 221.7719 253.4215 263.5198 266.3105 294.9122 312.9912 316.9628 329.4936 343.1007 370.9483 382.3211 388.6576 405.5623 416.8610 434.4336 450.1028 480.9630 501.4216 509.6530 515.8534 559.1489 568.5643 620.5145 633.6670 646.6380 664.8406 707.9501 721.7173 727.5784 746.8444 764.4210 783.1935 797.1363 827.3301 831.3300 844.7904 855.9680 868.0420 879.2305 889.4932 936.7412 945.9158 948.9849 960.9644 961.8826 977.7417 995.3851 996.4349 1024.6978 1027.1135 1030.5424 1042.4193 1050.1973 1058.8570 1072.5504 1092.8700 1103.6814 1130.1421 1143.0250 1154.1424 1172.6766 1173.0067 1194.7165 1201.2598 1213.4076 1214.6710 1215.5620 1235.2762 1269.7782 1289.0991 1295.5552 1307.9627 1317.5670 1318.4078 1322.6901 1326.9753 1346.6353 1367.0425 1400.2445 1408.8042 1417.1813 1439.4875 1467.5912 1473.6556 1474.7037 1478.7151 1481.8588 1482.9504 1492.8664 1497.7373 1499.5537 1503.0064 1523.3217 1524.3126 1597.6354 1609.6933 1624.9342 1637.0557 1641.8028 1663.5762 1678.8266 1743.0083 3016.6353 3029.9374 3041.3159 3046.9625 3088.4548 3090.1090 3104.0039 3112.9513 3132.9805 3141.3737 3146.3058 3146.9510 3148.6348 3149.4741 3162.7959 3164.0719 3164.8758 3177.7935 3181.8534 3188.8059 3198.6169 3200.2157 7.1169 3.7988 5.4438 5.1073 5.8965 5.1655 4.4872 4.3447 2.5189 2.7935 2.5496 3.0632 2.9012 1.3809 3.4064 1.3162 1.9102 4.0787 3.6793 4.4955 5.6070 4.7061 4.8786 4.0603 3.7976 3.6235 3.9500 3.5065 3.8594 3.8958 5.2237 5.9302 6.2812 3.0449 7.4045 3.3550 4.9662 2.9587 4.1228 4.4728 3.0448 4.4933 5.4604 5.5161 7.0879 6.1265 4.8928 3.7776 4.3311 1.5454 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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 enoxastrobin CONF51 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 46 47 48 49 50 35 16 16 16 16 14 12 12 12 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 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 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 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 784 A 756 A 756 1201 784 105 105 2687.0975561705 50 50 50 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 -0.0585360205 0.000000 10.447929 0.000000 12.547091 3.129155 0.000000 8.462284 4.228612 4.702773 0.000000 11.340723 3.539512 2.251436 4.118691 0.000000 9.121797 1.390923 4.220858 3.650364 4.218140 0.000000 11.216023 2.496844 3.098921 3.923121 4.438466 2.912643 0.000000 10.863352 3.006201 2.779208 2.871578 3.734189 3.267513 1.408007 0.000000 11.316928 1.429883 3.055741 4.662230 4.273512 2.312419 1.515936 2.586742 0.000000 11.805786 3.702681 4.243322 4.840522 5.790389 3.965868 1.398068 2.417849 2.479655 0.000000 11.136930 4.385107 3.791950 3.068981 4.723886 4.475734 2.416567 1.401502 3.843744 2.758165 0.000000 10.445091 2.831823 2.343750 2.362248 2.401275 3.120639 2.552912 1.488298 3.089174 3.811523 2.473552 0.000000 12.072646 4.896085 4.962532 4.972923 6.467936 5.020630 2.436298 2.812736 3.785052 1.391218 2.402900 4.298894 0.000000 11.744950 5.171757 4.774867 4.200267 6.014138 5.230911 2.809459 2.438974 4.321456 2.402905 1.390179 3.772270 1.392195 0.000000 11.399533 2.923751 1.353106 3.659374 1.216659 3.690027 3.297851 2.598209 3.334919 4.615485 3.642613 1.475986 5.272473 4.872510 0.000000 9.340340 3.532458 3.557245 1.340292 2.780331 3.346437 3.587286 2.483393 4.098401 4.762830 3.092962 1.348541 5.113506 4.417600 2.389001 0.000000 4.563500 6.036613 8.248249 4.970113 7.067983 4.797293 7.250977 6.987986 7.086328 8.117028 7.650079 6.394013 8.704900 8.486444 7.145840 5.454723 0.000000 8.372970 2.220571 4.766486 3.709680 4.120986 1.292578 4.068981 4.127219 3.467769 5.202920 5.293412 3.546511 6.177199 6.214175 3.956570 3.370189 3.871473 0.000000 6.026690 4.708847 6.952647 4.318013 5.786025 3.574602 6.193314 5.984303 5.869278 7.193404 6.837676 5.291191 7.926673 7.764004 5.886731 4.497790 1.464098 2.498981 0.000000 6.940482 3.545980 6.018142 3.720153 5.229926 2.296772 4.938677 4.889279 4.602168 5.898811 5.817078 4.400824 6.699532 6.661279 5.092308 3.855662 2.509982 1.456570 1.346507 0.000000 4.018097 7.177463 9.241393 5.996386 7.813199 6.026143 8.530528 8.185598 8.321318 9.458731 8.840287 7.441567 10.039609 9.748692 8.068670 6.410373 1.405073 4.967598 2.472220 3.743983 0.000000 4.019571 6.471504 8.745659 5.068868 7.827350 5.121437 7.282660 7.072223 7.303104 7.939594 7.554284 6.741279 8.387683 8.203616 7.713041 5.834771 1.407105 4.494552 2.528682 3.041900 2.404960 0.000000 9.101758 2.629728 4.576163 4.445730 3.475290 2.462004 4.853645 4.794551 4.056798 6.134589 6.046345 3.856565 7.157591 7.118204 3.721464 3.723901 4.546978 1.503713 3.085513 2.608224 5.329283 5.487058 0.000000 2.728013 8.448357 10.504791 6.925500 9.092570 7.235811 9.635231 9.264459 9.523723 10.471400 9.791912 8.595039 10.951173 10.626748 9.318340 7.503805 2.442639 6.256555 3.764630 4.944484 1.391014 2.789027 6.707197 0.000000 2.729126 7.848944 10.064612 6.130357 9.101007 6.491806 8.538358 8.286343 8.637884 9.108924 8.636799 7.988271 9.445429 9.216322 9.006176 7.011104 2.436969 5.880636 3.796640 4.427620 2.780138 1.387945 6.829644 2.421357 0.000000 1.757627 8.731302 10.866801 6.973924 9.664012 7.423471 9.628085 9.298850 9.652991 10.304571 9.690752 8.827067 10.673306 10.376547 9.728840 7.758058 2.805881 6.629725 4.269143 5.207647 2.397235 2.402895 7.346064 1.390383 1.394289 0.000000 13.583326 3.976360 1.437061 5.986306 2.637738 5.214789 4.379883 4.211971 4.018365 5.451054 5.193224 3.670171 6.232299 6.120718 2.361602 4.746857 9.180033 5.616207 7.811200 6.968378 10.072396 9.817459 5.089172 11.387893 11.157731 11.873680 0.000000 7.348483 5.242322 5.906524 1.433905 4.881261 4.463142 5.292478 4.299508 5.890077 6.196132 4.439800 3.625189 6.305071 5.504894 4.721091 2.352637 4.222485 4.146795 3.888120 3.740576 5.044208 4.362837 4.787311 5.844522 5.259678 5.929213 7.082561 0.000000 12.293403 1.988421 2.586567 5.384740 4.159243 3.204959 2.148304 3.072485 1.092250 2.998530 4.298877 3.445911 4.252156 4.782223 3.257791 4.618522 7.970631 4.204597 6.679434 5.475411 9.145077 8.287833 4.463216 10.394889 9.640044 10.605782 3.266989 6.640783 0.000000 11.352146 2.065640 4.117432 5.358882 5.311064 2.581215 2.146908 3.427005 1.094663 2.577951 4.542469 4.082751 3.958414 4.766784 4.417037 4.976352 7.239526 3.798480 6.097558 4.782924 8.520515 7.343558 4.557937 9.676838 8.647081 9.722063 4.981837 6.523530 1.778966 0.000000 12.213854 3.962946 4.868967 5.748043 6.494581 4.259542 2.145759 3.398932 2.634518 1.085752 3.843770 4.692634 2.143035 3.384309 5.356996 5.655969 8.528071 5.548686 7.596870 6.261367 9.891485 8.324495 6.494987 10.905667 9.493417 10.716667 5.925929 7.056709 3.080296 2.303706 0.000000 11.041845 5.049439 4.136183 2.830421 4.693004 5.079503 3.392741 2.141025 4.721244 3.841678 1.083557 2.634568 3.385605 2.145708 3.773927 2.918413 7.721222 5.696250 6.985665 6.123283 8.812713 7.662475 6.339168 9.716542 8.676082 9.645417 5.481820 4.055206 5.133178 5.500102 4.927232 0.000000 12.673017 5.820612 5.945992 5.943602 7.536734 5.912478 3.413551 3.896865 4.629002 2.149886 3.390870 5.382998 1.084188 2.156040 6.334904 6.171308 9.503342 7.102605 8.797506 7.557672 10.861377 9.074721 8.140120 11.714372 10.064813 11.342885 7.153944 7.224955 5.056572 4.617097 2.465607 4.288742 0.000000 12.112404 6.233631 5.662669 4.758912 6.829995 6.231927 3.893554 3.416088 5.405418 3.390935 2.148547 4.622079 2.155648 1.084148 5.731948 5.119835 9.145372 7.161743 8.536081 7.499131 10.378586 8.771358 8.079077 11.169368 9.680327 10.841773 6.977541 5.941187 5.842983 5.827332 4.286085 2.471211 2.494081 0.000000 9.263580 3.994791 3.884568 2.075846 2.431534 3.854066 4.517563 3.470714 4.802284 5.766934 4.110760 2.112594 6.175336 5.464849 2.554800 1.087344 5.351998 3.533460 4.369592 4.007110 6.111617 5.955541 3.500115 7.241812 7.105829 7.672963 4.834721 2.487388 5.215299 5.706124 6.621445 3.816119 7.240697 6.133702 0.000000 6.525999 4.894445 6.924534 4.750904 5.496544 3.988710 6.641286 6.372538 6.193255 7.763925 7.310305 5.468870 8.555943 8.349848 5.814697 4.676586 2.155780 2.739537 1.085983 2.099153 2.609528 3.451269 2.747973 3.999187 4.591864 4.799625 7.619703 4.287592 6.871911 6.519025 8.184988 7.399599 9.482337 9.149382 4.311180 0.000000 6.788594 3.787870 6.328776 3.689814 5.845487 2.403381 4.705714 4.758440 4.557171 5.452921 5.539590 4.585504 6.163058 6.199697 5.504456 4.107994 2.778394 2.133355 2.115447 1.085344 4.160524 2.770386 3.527717 5.166858 4.117125 5.137259 7.410040 3.809221 5.550753 4.588569 5.776770 5.924610 6.931588 6.992501 4.498670 3.069997 0.000000 4.866164 7.204933 9.141500 6.293956 7.541476 6.192718 8.779160 8.408403 8.456012 9.816919 9.158954 7.510942 10.473045 10.165572 7.949632 6.500049 2.155065 5.010111 2.667042 4.012834 1.084958 3.392015 5.056912 2.138203 3.865065 3.376497 9.840689 5.370441 9.185589 8.723972 10.258199 9.106896 11.351568 10.841810 6.042944 2.340373 4.660348 0.000000 4.858040 5.905193 8.236083 4.618488 7.579152 4.524265 6.477831 6.361653 6.577253 7.020396 6.804910 6.228540 7.443345 7.339137 7.303160 5.454399 2.164660 4.151578 2.773309 2.771527 3.395608 1.083139 5.365023 3.871956 2.128926 3.376353 9.381829 4.172898 7.608258 6.552207 7.374688 7.010602 8.082030 7.912781 5.766278 3.832020 2.139471 4.300641 0.000000 9.562801 2.749489 3.872620 4.027924 2.444134 2.863343 4.686975 4.373877 4.084215 6.052577 5.578953 3.201099 6.973004 6.769510 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11.681075 11.582574 12.223396 1.091218 7.228466 4.310976 5.991860 6.839360 5.674427 7.839982 7.359716 4.875087 7.975605 8.028267 10.093720 9.909736 4.730960 5.426111 6.401094 12.358399 12.196959 0.000000 13.323823 3.693925 2.085895 6.230163 2.646344 4.958229 4.706432 4.686159 4.011186 5.859396 5.835162 4.013888 6.805245 6.794978 2.661506 4.967136 8.831794 5.216745 7.410422 6.626048 9.667966 9.571047 4.490782 11.021115 10.931768 11.587425 1.091790 7.224476 3.273584 4.890759 6.225348 6.170604 7.738031 7.720563 4.936190 7.128230 7.171112 9.363695 9.197835 3.871543 4.050675 5.338760 11.720227 11.575330 1.777031 0.000000 14.424796 4.462949 2.021103 6.723724 3.696168 5.774900 4.537279 4.582444 4.187096 5.391078 5.473112 4.363537 6.157749 6.195081 3.239795 5.562663 10.020042 6.343837 8.651220 7.714498 10.976008 10.582663 5.932481 12.287716 11.931523 12.715808 1.088347 7.914234 3.261005 5.039078 5.750087 5.872295 6.974212 7.031072 5.780012 8.523831 8.064488 10.785598 10.071604 5.312011 5.544120 6.883104 13.054995 12.460229 1.791749 1.793623 0.000000 6.722404 5.004304 6.102031 2.085766 4.881817 4.100125 5.535568 4.726670 5.865050 6.528287 5.132395 3.933074 6.837334 6.205504 4.868828 2.683801 3.233966 3.511527 2.855657 2.926526 4.037007 3.604183 4.102242 4.955273 4.602646 5.185888 7.186024 1.093106 6.639828 6.431048 7.284422 4.898688 7.770519 6.756421 2.598037 3.222286 3.185398 4.317884 3.573494 3.916128 5.155785 4.189782 5.767429 5.226292 7.386854 7.161657 8.065334 0.000000 7.817882 5.912548 6.107173 2.090355 4.859662 5.299233 5.961858 4.815837 6.584794 6.915164 4.858968 3.959915 6.952390 6.007997 4.868686 2.648137 4.928856 4.910694 4.612950 4.624219 5.528397 5.200873 5.289536 6.282183 5.990591 6.482291 7.187783 1.094760 7.221993 7.322043 7.836959 4.263072 7.892886 6.355690 2.464052 4.811279 4.827372 5.722442 5.146479 4.765159 6.298621 5.478015 6.964664 6.494943 7.167304 7.380605 8.069521 1.795149 0.000000 6.878815 5.913979 6.721125 2.027044 5.895706 5.003874 5.694381 4.769337 6.424390 6.398077 4.683066 4.385565 6.348838 5.540022 5.620294 3.234137 4.327644 4.798546 4.304123 4.164757 5.177574 4.128361 5.639647 5.764378 4.833407 5.603453 7.972443 1.088355 7.260301 6.945822 7.241084 4.305240 7.164610 5.842767 3.538686 4.884851 3.978068 5.692868 3.867431 5.407023 6.625114 5.877625 6.611455 5.122983 8.159753 8.157467 8.741952 1.781007 1.783208 0.000000 C22H22ClNO4 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 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7704,1.0003,.2513;-2.3119,-1.005,-1.6151;-4.5766,-1.2135,.5342;-.5656,.9437,1.7066;-2.968,-2.399,1.5716;-1.0355,-.4527,-1.6332;-3.3713,1.1777,-1.0255;-3.0917,1.1288,.3536;-3.2821,-.0128,-1.9598;-3.8094,2.3812,-1.5861;-3.2573,2.2939,1.1149;-2.5873,-.0863,1.0494;-3.9869,3.5255,-.8151;-3.7057,3.4813,.5477;-3.3527,-1.3474,1.0956;-1.3936,-.1098,1.6763;3.6005,-.724,-.4299;-.1459,-1.2952,-1.2213;2.279,-1.3255,-.6181;1.1879,-.7184,-1.1222;4.6476,-1.5211,.0624;3.8833,.6273,-.7018;-.4711,-2.7091,-.8257;5.9229,-1.0068,.2722;5.1508,1.1551,-.498;6.1659,.3326,-.011;-5.3764,-2.4068,.4958;.7193,.7153,2.3008;-4.2232,-.5669,-1.9451;-3.0917,.3349,-2.9801;-4.0075,2.4233,-2.6528;-3.0302,2.2548,2.1736;-4.3294,4.4443,-1.2777;-3.8296,4.3642,1.1645;-1.0632,-1.0153,2.1795;2.2021,-2.3591,-.294;1.2349,.3145,-1.4521;4.4607,-2.5668,.2831;3.1055,1.2821,-1.0753;-1.0361,-2.7242,.1101;-1.1112,-3.165,-1.5833;.4251,-3.3167,-.711;6.7189,-1.6354,.6503;5.3554,2.1965,-.7115;-5.5565,-2.7819,1.5045;-4.8754,-3.1821,-.0873;-6.3123,-2.1142,.0235;1.2882,-.0123,1.7161;.6139,.3718,3.3349;1.2342,1.6741,2.2865; 0.3146517 0.0718903 0.0668137 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.95D-07 NBFU= 751 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= 766 765 765 765 766 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.76114412555 -1667.76114413 1 1.661683453413e+03 -9.282949293952e+03 3.266465676263e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414333427 LenY= 1413717987 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. PT1001.300S Tue Oct 8 18:24:24 2024 -101.56097 -19.17418 -19.17171 -19.16541 -19.10241 -14.36084 -10.29895 -10.24899 -10.24575 -10.23560 -10.22744 -10.22367 -10.22171 -10.20631 -10.19967 -10.19924 -10.19801 -10.19757 -10.19505 -10.19189 -10.18870 -10.18612 -10.18369 -10.17452 -10.17385 -10.17291 -10.17221 -10.17064 -9.47552 -7.24008 -7.23040 -7.23002 -1.10565 -1.09864 -1.08994 -1.01486 -0.90592 -0.89600 -0.86580 -0.85803 -0.81499 -0.80455 -0.77497 -0.77026 -0.74797 -0.74528 -0.73888 -0.72220 -0.70528 -0.68374 -0.64633 -0.63494 -0.62365 -0.60468 -0.60076 -0.58688 -0.56091 -0.55114 -0.53562 -0.53332 -0.51563 -0.50946 -0.49882 -0.49573 -0.48774 -0.48375 -0.48246 -0.47677 -0.47606 -0.46935 -0.45652 -0.45000 -0.44844 -0.44455 -0.43779 -0.43143 -0.42430 -0.41824 -0.41625 -0.41329 -0.41125 -0.39977 -0.38938 -0.38625 -0.37818 -0.37477 -0.37033 -0.36599 -0.36434 -0.36115 -0.35882 -0.35572 -0.34694 -0.34242 -0.32395 -0.31581 -0.30635 -0.28702 -0.28372 -0.28085 -0.27244 -0.25994 -0.24860 -0.23116 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0.31304 0.31716 0.31940 0.32278 0.32700 0.32893 0.33495 0.33534 0.34062 0.34270 0.34526 0.35045 0.35299 0.35728 0.36081 0.36490 0.36833 0.36902 0.37625 0.37905 0.38428 0.38619 0.39378 0.39684 0.40070 0.40398 0.40750 0.41123 0.41552 0.42086 0.43038 0.44404 0.44808 0.44922 0.45226 0.45565 0.46047 0.46285 0.46296 0.46953 0.47563 0.48027 0.48429 0.49328 0.49739 0.50387 0.50551 0.51494 0.51820 0.52720 0.53249 0.53622 0.54195 0.54540 0.54936 0.55166 0.55265 0.55567 0.56102 0.56479 0.57246 0.57402 0.57782 0.58097 0.58312 0.58713 0.58997 0.59435 0.59866 0.60463 0.61209 0.61858 0.61980 0.63317 0.63543 0.64115 0.64482 0.64995 0.65687 0.65807 0.66060 0.66474 0.66758 0.66775 0.67397 0.67690 0.68207 0.68704 0.69121 0.69637 0.70253 0.70552 0.70935 0.71475 0.71982 0.72092 0.72362 0.72578 0.73136 0.73582 0.73759 0.74301 0.74596 0.74977 0.75782 0.76323 0.76390 0.76738 0.76938 0.77384 0.78184 0.78743 0.79061 0.79497 0.80280 0.80397 0.81604 0.82554 0.82779 0.83400 0.83661 0.84062 0.84313 0.84861 0.85008 0.85592 0.86121 0.86511 0.86824 0.87653 0.88334 0.88703 0.89621 0.90965 0.91001 0.91957 0.92587 0.92963 0.93716 0.94234 0.94559 0.95495 0.96026 0.96444 0.97125 0.97734 0.98989 0.99738 1.00321 1.00699 1.01687 1.02028 1.02951 1.03397 1.04049 1.04480 1.05671 1.06232 1.06747 1.06942 1.07588 1.07758 1.08277 1.08669 1.09485 1.09852 1.10371 1.11037 1.11653 1.12422 1.12984 1.13843 1.15835 1.16417 1.16790 1.17858 1.17956 1.18824 1.20780 1.21553 1.22332 1.23314 1.23683 1.24685 1.25316 1.27479 1.28475 1.28796 1.29586 1.31239 1.31285 1.32474 1.33264 1.33688 1.34839 1.37381 1.38094 1.38637 1.39108 1.41666 1.42068 1.43049 1.43502 1.44131 1.45398 1.45684 1.46960 1.47591 1.47798 1.48199 1.48502 1.49377 1.50030 1.50645 1.51858 1.53100 1.53434 1.53855 1.53987 1.54566 1.55062 1.55315 1.56207 1.56614 1.57153 1.57898 1.58270 1.58386 1.59258 1.60403 1.60826 1.61383 1.61640 1.61928 1.63410 1.64161 1.64922 1.65198 1.65713 1.66739 1.67615 1.67918 1.69676 1.70408 1.70490 1.70914 1.71258 1.72280 1.72726 1.72927 1.73717 1.74536 1.74864 1.75450 1.75842 1.76268 1.78018 1.78260 1.79172 1.79636 1.79824 1.81315 1.83068 1.83372 1.84021 1.84269 1.85676 1.85926 1.86479 1.87556 1.88030 1.89015 1.89803 1.90647 1.91255 1.91436 1.92250 1.92949 1.93421 1.94942 1.95027 1.95899 1.96164 1.96650 1.97018 1.97706 1.98096 1.98910 1.99844 2.00919 2.02268 2.03650 2.04705 2.05084 2.05372 2.05806 2.06452 2.07223 2.07660 2.08326 2.08840 2.10198 2.10876 2.11981 2.13592 2.13992 2.15267 2.16483 2.16825 2.18219 2.18779 2.20225 2.21538 2.22514 2.22888 2.24976 2.25092 2.26088 2.26447 2.28142 2.30596 2.31035 2.32633 2.34174 2.34919 2.37135 2.38904 2.39319 2.39601 2.40432 2.41218 2.42281 2.43181 2.43978 2.44173 2.45849 2.47074 2.48488 2.49077 2.50426 2.51722 2.52161 2.52953 2.53812 2.54252 2.54663 2.55278 2.56128 2.57833 2.58725 2.59829 2.60753 2.61799 2.62073 2.63212 2.64376 2.64802 2.65415 2.65660 2.67064 2.68069 2.69386 2.69972 2.70455 2.70592 2.71472 2.72557 2.72771 2.74353 2.74760 2.74986 2.75453 2.75845 2.76756 2.77477 2.78335 2.78548 2.79134 2.79849 2.80463 2.81225 2.81393 2.82715 2.83702 2.84407 2.84730 2.84839 2.87357 2.87492 2.88213 2.88602 2.90406 2.90844 2.91338 2.92225 2.93144 2.94032 2.95258 2.96471 2.98701 2.99012 3.00920 3.01806 3.03764 3.04092 3.05314 3.05624 3.06415 3.08104 3.08960 3.10277 3.12051 3.12823 3.13397 3.14097 3.16544 3.18395 3.19430 3.19765 3.21907 3.22374 3.23139 3.25133 3.25802 3.27692 3.28136 3.32646 3.33602 3.36277 3.38373 3.38865 3.40958 3.42896 3.43544 3.44497 3.46491 3.49247 3.54609 3.56168 3.58717 3.59226 3.60068 3.61162 3.62890 3.65460 3.68100 3.77268 3.78521 3.79242 3.79645 3.80875 3.81442 3.84954 3.86268 3.86900 3.88704 3.93081 3.99137 4.01083 4.02660 4.04482 4.04990 4.07119 4.08928 4.10537 4.13419 4.13714 4.15409 4.16025 4.20931 4.30330 4.33591 4.37124 4.41870 4.44122 4.58063 4.80660 4.82565 4.86323 5.08314 5.09342 5.12325 5.20359 5.25876 5.41473 5.44795 5.52682 5.65988 5.79598 5.80421 5.90889 9.77577 23.54226 23.64047 23.77542 23.80776 23.87003 23.88915 23.91427 23.92030 23.92450 23.93390 23.93655 23.97789 23.99283 24.01557 24.02627 24.06549 24.08892 24.10347 24.15990 24.19113 24.21305 24.22598 25.82415 26.12373 26.59776 35.59925 49.92079 49.95174 49.97643 50.06609 215.76668 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 46 47 48 49 50 Cl O O O O N C C C 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 H H H H 0.405492 0.203185 -0.048780 0.019626 -0.228102 -0.290938 0.485519 -0.058850 -0.461974 -0.069589 0.105666 0.229419 -0.078224 -0.441073 -0.457153 -0.503954 1.314559 -0.033003 -0.048777 -0.462099 -0.336387 -0.833200 -0.662740 -0.546248 -0.832682 0.795678 -0.180939 -0.238059 0.193307 0.150952 0.113584 0.115222 0.122617 0.123159 0.151331 0.106444 0.127415 0.125401 0.130523 0.213954 0.177112 0.136862 0.148448 0.147681 0.162715 0.165031 0.153175 0.182268 0.146829 0.159598 -0.00000 -0.3927 -0.3691 0.3057 0.6196 -176.4875 -165.0630 -169.3750 -4.5090 8.8605 1.7589 -6.1790 5.2455 0.9335 -4.5090 8.8605 1.7589 -204.7547 4.9310 19.3526 -1.7189 -66.7456 -16.2865 -24.8698 15.9717 -10.6306 -16.9644 -17186.4918 -2973.8181 -1563.0550 141.5254 151.6462 -11.9224 42.8775 66.0431 5.8535 -3010.5342 -3034.2992 -790.1091 -73.9384 47.5821 -2.2393 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction enoxastrobin CONF51 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.7611441 RMSD=4.975e-09 Dipole=-0.0995211,-0.2053972,-0.0856533 Quadrupole=-1.1967048,-2.9291491,4.1258538,-7.7578126,-0.7968285,-0.6368408 PG=C01 [X(C22H22Cl1N1O4)] 0 7.1711877181 1.9127746333 2.3229228482 0 -2.1599089009 0.3773180919 -2.1191736983 0 -4.0867204811 -2.0267303227 -1.5718553631 0 -0.6917971768 -1.1189554851 1.5532876425 0 -2.1367360799 -3.1407910852 -1.731213942 0 -1.0797709077 0.9324586769 -1.4410965383 0 -3.6961306768 0.7143050443 -0.1799226296 0 -3.2898767809 -0.4188808816 0.5503733582 0 -3.3831433963 0.9460095816 -1.6449871206 0 -4.4831222922 1.6817115172 0.4520290861 0 -3.6853436372 -0.5325484081 1.8901100789 0 -2.4239822784 -1.4924412474 -0.0088450051 0 -4.8835927345 1.5472254737 1.7775567147 0 -4.4784488325 0.4304668401 2.5034470595 0 -2.8249070921 -2.3076724602 -1.1721130003 0 -1.2141377068 -1.7816249657 0.5119360862 0 3.5545914534 0.7655415441 -0.2127473665 0 0.0329229598 0.362583572 -1.7695953202 0 2.4253562024 0.3518140207 -1.0477565098 0 1.1723673714 0.8425070472 -0.9995716445 0 4.8140665765 0.1830682312 -0.4333789505 0 3.4477960197 1.7133637305 0.8217434298 0 0.1266291851 -0.729461631 -2.7990662953 0 5.9236516401 0.5263406734 0.3320659364 0 4.545757423 2.0665825624 1.5938237204 0 5.7806058123 1.4694163383 1.3436542033 0 -4.5461054763 -2.7444831597 -2.7289812319 0 0.6563455363 -1.4606707115 1.9023246439 0 -4.1409448941 0.464159637 -2.2667325365 0 -3.383654481 2.0203403954 -1.8549885723 0 -4.7809708659 2.564154841 -0.1060363342 0 -3.3610205398 -1.400582943 2.4517383136 0 -5.4952260091 2.3134241751 2.2404911659 0 -4.7729777877 0.3108701646 3.5399436813 0 -0.6139835042 -2.5783614635 0.0791047848 0 2.6515923037 -0.4420112839 -1.7534605078 0 0.9171060934 1.6344762576 -0.3027228406 0 4.9283450346 -0.5523488663 -1.2228319701 0 2.495140394 2.1831522586 1.0337268824 0 -0.3275828633 -1.6500110324 -2.4228285317 0 -0.4375185792 -0.4451384794 -3.6892122439 0 1.1572465781 -0.9319068713 -3.085994399 0 6.8873258868 0.0692338011 0.147460687 0 4.4502952181 2.7975497512 2.3866378681 0 -4.5296357749 -3.8201537465 -2.5461753616 0 -3.9144407233 -2.5210317019 -3.5909991891 0 -5.5646993931 -2.4007442667 -2.8987129152 0 1.3406151029 -1.1982110376 1.0912936436 0 0.7386747649 -2.5265799932 2.1380335987 0 0.8986856207 -0.8728484532 2.785643646 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] 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 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.1712,1.9128,2.3229;-2.1599,.3773,-2.1192;-4.0867,-2.0267,-1.5719;-.6918,-1.119,1.5533;-2.1367,-3.1408,-1.7312;-1.0798,.9325,-1.4411;-3.6961,.7143,-.1799;-3.2899,-.4189,.5504;-3.3831,.946,-1.645;-4.4831,1.6817,.452;-3.6853,-.5325,1.8901;-2.424,-1.4924,-.0088;-4.8836,1.5472,1.7776;-4.4784,.4305,2.5034;-2.8249,-2.3077,-1.1721;-1.2141,-1.7816,.5119;3.5546,.7655,-.2127;.0329,.3626,-1.7696;2.4254,.3518,-1.0478;1.1724,.8425,-.9996;4.8141,.1831,-.4334;3.4478,1.7134,.8217;.1266,-.7295,-2.7991;5.9237,.5263,.3321;4.5458,2.0666,1.5938;5.7806,1.4694,1.3437;-4.5461,-2.7445,-2.729;.6563,-1.4607,1.9023;-4.1409,.4642,-2.2667;-3.3837,2.0203,-1.855;-4.781,2.5642,-.106;-3.361,-1.4006,2.4517;-5.4952,2.3134,2.2405;-4.773,.3109,3.5399;-.614,-2.5784,.0791;2.6516,-.442,-1.7535;.9171,1.6345,-.3027;4.9283,-.5523,-1.2228;2.4951,2.1832,1.0337;-.3276,-1.65,-2.4228;-.4375,-.4451,-3.6892;1.1572,-.9319,-3.086;6.8873,.0692,.1475;4.4503,2.7976,2.3866;-4.5296,-3.8202,-2.5462;-3.9144,-2.521,-3.591;-5.5647,-2.4007,-2.8987;1.3406,-1.1982,1.0913;.7387,-2.5266,2.138;.8987,-.8728,2.7856; 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 enoxastrobin CONF51 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 46 47 48 49 50 35 16 16 16 16 14 12 12 12 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 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 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 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 784 A 756 A 756 1201 784 105 105 2687.0975561705 50 50 50 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 -0.0585360205 0.000000 10.447929 0.000000 12.547091 3.129155 0.000000 8.462284 4.228612 4.702773 0.000000 11.340723 3.539512 2.251436 4.118691 0.000000 9.121797 1.390923 4.220858 3.650364 4.218140 0.000000 11.216023 2.496844 3.098921 3.923121 4.438466 2.912643 0.000000 10.863352 3.006201 2.779208 2.871578 3.734189 3.267513 1.408007 0.000000 11.316928 1.429883 3.055741 4.662230 4.273512 2.312419 1.515936 2.586742 0.000000 11.805786 3.702681 4.243322 4.840522 5.790389 3.965868 1.398068 2.417849 2.479655 0.000000 11.136930 4.385107 3.791950 3.068981 4.723886 4.475734 2.416567 1.401502 3.843744 2.758165 0.000000 10.445091 2.831823 2.343750 2.362248 2.401275 3.120639 2.552912 1.488298 3.089174 3.811523 2.473552 0.000000 12.072646 4.896085 4.962532 4.972923 6.467936 5.020630 2.436298 2.812736 3.785052 1.391218 2.402900 4.298894 0.000000 11.744950 5.171757 4.774867 4.200267 6.014138 5.230911 2.809459 2.438974 4.321456 2.402905 1.390179 3.772270 1.392195 0.000000 11.399533 2.923751 1.353106 3.659374 1.216659 3.690027 3.297851 2.598209 3.334919 4.615485 3.642613 1.475986 5.272473 4.872510 0.000000 9.340340 3.532458 3.557245 1.340292 2.780331 3.346437 3.587286 2.483393 4.098401 4.762830 3.092962 1.348541 5.113506 4.417600 2.389001 0.000000 4.563500 6.036613 8.248249 4.970113 7.067983 4.797293 7.250977 6.987986 7.086328 8.117028 7.650079 6.394013 8.704900 8.486444 7.145840 5.454723 0.000000 8.372970 2.220571 4.766486 3.709680 4.120986 1.292578 4.068981 4.127219 3.467769 5.202920 5.293412 3.546511 6.177199 6.214175 3.956570 3.370189 3.871473 0.000000 6.026690 4.708847 6.952647 4.318013 5.786025 3.574602 6.193314 5.984303 5.869278 7.193404 6.837676 5.291191 7.926673 7.764004 5.886731 4.497790 1.464098 2.498981 0.000000 6.940482 3.545980 6.018142 3.720153 5.229926 2.296772 4.938677 4.889279 4.602168 5.898811 5.817078 4.400824 6.699532 6.661279 5.092308 3.855662 2.509982 1.456570 1.346507 0.000000 4.018097 7.177463 9.241393 5.996386 7.813199 6.026143 8.530528 8.185598 8.321318 9.458731 8.840287 7.441567 10.039609 9.748692 8.068670 6.410373 1.405073 4.967598 2.472220 3.743983 0.000000 4.019571 6.471504 8.745659 5.068868 7.827350 5.121437 7.282660 7.072223 7.303104 7.939594 7.554284 6.741279 8.387683 8.203616 7.713041 5.834771 1.407105 4.494552 2.528682 3.041900 2.404960 0.000000 9.101758 2.629728 4.576163 4.445730 3.475290 2.462004 4.853645 4.794551 4.056798 6.134589 6.046345 3.856565 7.157591 7.118204 3.721464 3.723901 4.546978 1.503713 3.085513 2.608224 5.329283 5.487058 0.000000 2.728013 8.448357 10.504791 6.925500 9.092570 7.235811 9.635231 9.264459 9.523723 10.471400 9.791912 8.595039 10.951173 10.626748 9.318340 7.503805 2.442639 6.256555 3.764630 4.944484 1.391014 2.789027 6.707197 0.000000 2.729126 7.848944 10.064612 6.130357 9.101007 6.491806 8.538358 8.286343 8.637884 9.108924 8.636799 7.988271 9.445429 9.216322 9.006176 7.011104 2.436969 5.880636 3.796640 4.427620 2.780138 1.387945 6.829644 2.421357 0.000000 1.757627 8.731302 10.866801 6.973924 9.664012 7.423471 9.628085 9.298850 9.652991 10.304571 9.690752 8.827067 10.673306 10.376547 9.728840 7.758058 2.805881 6.629725 4.269143 5.207647 2.397235 2.402895 7.346064 1.390383 1.394289 0.000000 13.583326 3.976360 1.437061 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2.115447 1.085344 4.160524 2.770386 3.527717 5.166858 4.117125 5.137259 7.410040 3.809221 5.550753 4.588569 5.776770 5.924610 6.931588 6.992501 4.498670 3.069997 0.000000 4.866164 7.204933 9.141500 6.293956 7.541476 6.192718 8.779160 8.408403 8.456012 9.816919 9.158954 7.510942 10.473045 10.165572 7.949632 6.500049 2.155065 5.010111 2.667042 4.012834 1.084958 3.392015 5.056912 2.138203 3.865065 3.376497 9.840689 5.370441 9.185589 8.723972 10.258199 9.106896 11.351568 10.841810 6.042944 2.340373 4.660348 0.000000 4.858040 5.905193 8.236083 4.618488 7.579152 4.524265 6.477831 6.361653 6.577253 7.020396 6.804910 6.228540 7.443345 7.339137 7.303160 5.454399 2.164660 4.151578 2.773309 2.771527 3.395608 1.083139 5.365023 3.871956 2.128926 3.376353 9.381829 4.172898 7.608258 6.552207 7.374688 7.010602 8.082030 7.912781 5.766278 3.832020 2.139471 4.300641 0.000000 9.562801 2.749489 3.872620 4.027924 2.444134 2.863343 4.686975 4.373877 4.084215 6.052577 5.578953 3.201099 6.973004 6.769510 2.869396 3.068574 5.078448 2.146442 3.671076 3.238542 5.809875 6.007747 1.093286 7.169650 7.327756 7.824780 4.368928 4.439698 4.363005 4.809729 6.554341 5.746770 8.009988 7.691635 2.683939 3.283718 4.102677 5.501784 5.882914 0.000000 9.979876 2.471454 4.505697 5.291738 3.740005 2.713722 4.927269 5.109865 3.845888 6.167680 6.456380 4.311378 7.322749 7.446129 3.937568 4.476492 5.430331 2.135102 3.975987 3.388795 6.210816 6.332734 1.091541 7.588079 7.684546 8.225590 4.805155 5.787325 4.070091 4.257074 6.384401 6.868116 8.267494 8.463359 4.333820 3.645511 4.198585 5.906523 6.149354 1.751437 0.000000 8.574152 3.694906 5.566906 4.997688 4.191053 3.344517 5.891565 5.767432 5.120372 7.152788 6.954983 4.754813 8.141988 8.053507 4.627442 4.392105 4.109032 2.161647 2.722215 2.738966 4.653157 5.245425 1.088799 6.043860 6.509504 6.838391 5.995091 5.041212 5.539948 5.554361 7.507664 7.162463 9.119156 8.978592 3.983205 2.061241 3.793493 4.223343 5.335322 1.777690 1.773159 0.000000 2.865634 9.331935 11.303929 7.799439 9.760501 8.169657 10.608150 10.196865 10.462511 11.488252 10.732209 9.442654 11.974815 11.613010 10.085555 8.318187 3.423699 7.123482 4.627912 5.879999 2.156093 3.871458 7.418016 1.082448 3.400634 2.148539 12.120820 6.651712 11.296329 10.644701 11.934741 10.606539 12.757145 12.146193 7.955129 4.670793 6.188390 2.470156 4.954333 7.849656 8.284804 6.655173 0.000000 2.861843 8.357910 10.574686 6.517254 9.778015 6.979380 8.791553 8.580650 9.002498 9.208352 8.804812 8.449737 9.436936 9.237922 9.573744 7.521246 3.418793 6.535787 4.677293 5.102295 3.862685 2.151594 7.617442 3.398593 1.082580 2.149763 11.739630 5.723727 10.045296 8.942383 9.564736 8.868213 9.958370 9.621978 7.737703 5.556123 4.590079 4.947588 2.455704 8.108014 8.445218 7.396129 4.289142 0.000000 13.909847 4.839081 2.088502 6.231458 2.617568 5.975792 5.182200 4.763851 4.984265 6.265933 5.585858 4.036096 6.901355 6.600688 2.661155 4.949765 9.582704 6.238214 8.247575 7.526302 10.382411 10.276289 5.594384 11.681075 11.582574 12.223396 1.091218 7.228466 4.310976 5.991860 6.839360 5.674427 7.839982 7.359716 4.875087 7.975605 8.028267 10.093720 9.909736 4.730960 5.426111 6.401094 12.358399 12.196959 0.000000 13.323823 3.693925 2.085895 6.230163 2.646344 4.958229 4.706432 4.686159 4.011186 5.859396 5.835162 4.013888 6.805245 6.794978 2.661506 4.967136 8.831794 5.216745 7.410422 6.626048 9.667966 9.571047 4.490782 11.021115 10.931768 11.587425 1.091790 7.224476 3.273584 4.890759 6.225348 6.170604 7.738031 7.720563 4.936190 7.128230 7.171112 9.363695 9.197835 3.871543 4.050675 5.338760 11.720227 11.575330 1.777031 0.000000 14.424796 4.462949 2.021103 6.723724 3.696168 5.774900 4.537279 4.582444 4.187096 5.391078 5.473112 4.363537 6.157749 6.195081 3.239795 5.562663 10.020042 6.343837 8.651220 7.714498 10.976008 10.582663 5.932481 12.287716 11.931523 12.715808 1.088347 7.914234 3.261005 5.039078 5.750087 5.872295 6.974212 7.031072 5.780012 8.523831 8.064488 10.785598 10.071604 5.312011 5.544120 6.883104 13.054995 12.460229 1.791749 1.793623 0.000000 6.722404 5.004304 6.102031 2.085766 4.881817 4.100125 5.535568 4.726670 5.865050 6.528287 5.132395 3.933074 6.837334 6.205504 4.868828 2.683801 3.233966 3.511527 2.855657 2.926526 4.037007 3.604183 4.102242 4.955273 4.602646 5.185888 7.186024 1.093106 6.639828 6.431048 7.284422 4.898688 7.770519 6.756421 2.598037 3.222286 3.185398 4.317884 3.573494 3.916128 5.155785 4.189782 5.767429 5.226292 7.386854 7.161657 8.065334 0.000000 7.817882 5.912548 6.107173 2.090355 4.859662 5.299233 5.961858 4.815837 6.584794 6.915164 4.858968 3.959915 6.952390 6.007997 4.868686 2.648137 4.928856 4.910694 4.612950 4.624219 5.528397 5.200873 5.289536 6.282183 5.990591 6.482291 7.187783 1.094760 7.221993 7.322043 7.836959 4.263072 7.892886 6.355690 2.464052 4.811279 4.827372 5.722442 5.146479 4.765159 6.298621 5.478015 6.964664 6.494943 7.167304 7.380605 8.069521 1.795149 0.000000 6.878815 5.913979 6.721125 2.027044 5.895706 5.003874 5.694381 4.769337 6.424390 6.398077 4.683066 4.385565 6.348838 5.540022 5.620294 3.234137 4.327644 4.798546 4.304123 4.164757 5.177574 4.128361 5.639647 5.764378 4.833407 5.603453 7.972443 1.088355 7.260301 6.945822 7.241084 4.305240 7.164610 5.842767 3.538686 4.884851 3.978068 5.692868 3.867431 5.407023 6.625114 5.877625 6.611455 5.122983 8.159753 8.157467 8.741952 1.781007 1.783208 0.000000 C22H22ClNO4 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 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7704,1.0003,.2513;-2.3119,-1.005,-1.6151;-4.5766,-1.2135,.5342;-.5656,.9437,1.7066;-2.968,-2.399,1.5716;-1.0355,-.4527,-1.6332;-3.3713,1.1777,-1.0255;-3.0917,1.1288,.3536;-3.2821,-.0128,-1.9598;-3.8094,2.3812,-1.5861;-3.2573,2.2939,1.1149;-2.5873,-.0863,1.0494;-3.9869,3.5255,-.8151;-3.7057,3.4813,.5477;-3.3527,-1.3474,1.0956;-1.3936,-.1098,1.6763;3.6005,-.724,-.4299;-.1459,-1.2952,-1.2213;2.279,-1.3255,-.6181;1.1879,-.7184,-1.1222;4.6476,-1.5211,.0624;3.8833,.6273,-.7018;-.4711,-2.7091,-.8257;5.9229,-1.0068,.2722;5.1508,1.1551,-.498;6.1659,.3326,-.011;-5.3764,-2.4068,.4958;.7193,.7153,2.3008;-4.2232,-.5669,-1.9451;-3.0917,.3349,-2.9801;-4.0075,2.4233,-2.6528;-3.0302,2.2548,2.1736;-4.3294,4.4443,-1.2777;-3.8296,4.3642,1.1645;-1.0632,-1.0153,2.1795;2.2021,-2.3591,-.294;1.2349,.3145,-1.4521;4.4607,-2.5668,.2831;3.1055,1.2821,-1.0753;-1.0361,-2.7242,.1101;-1.1112,-3.165,-1.5833;.4251,-3.3167,-.711;6.7189,-1.6354,.6503;5.3554,2.1965,-.7115;-5.5565,-2.7819,1.5045;-4.8754,-3.1821,-.0873;-6.3123,-2.1142,.0235;1.2882,-.0123,1.7161;.6139,.3718,3.3349;1.2342,1.6741,2.2865; 0.3146517 0.0718903 0.0668137 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.95D-07 NBFU= 751 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= 766 765 765 765 766 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.76114412554 -1667.76114412576 -0.000000000218 -1667.76114413 2 1.661683453511e+03 -9.282949293493e+03 3.266465675706e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414333427 LenY= 1413717987 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 3.6693 337.89 0.0431 0.000 104 106 0.64693 105 106 0.27355 -1667.62629817 2 Singlet-A 3.8803 319.52 0.7735 0.000 104 106 -0.27459 105 106 0.62888 105 107 -0.11151 3 Singlet-A 4.2118 294.37 0.0249 0.000 99 106 0.11121 103 106 0.68409 4 Singlet-A 4.2954 288.65 0.0425 0.000 105 107 0.68125 5 Singlet-A 4.3814 282.98 0.0688 0.000 100 106 -0.30341 105 108 0.61330 6 Singlet-A 4.5169 274.49 0.0037 0.000 102 106 0.67924 103 106 -0.10792 7 Singlet-A 4.6081 269.06 0.1582 0.000 102 107 0.23336 103 107 0.14807 104 107 0.61536 8 Singlet-A 4.7452 261.28 0.0129 0.000 98 106 0.20614 99 106 0.61417 101 106 -0.16818 102 106 -0.13045 103 106 -0.10877 9 Singlet-A 4.8377 256.29 0.0139 0.000 103 107 0.57333 103 109 0.11281 104 107 -0.10574 104 109 0.21786 104 110 -0.23042 10 Singlet-A 4.8705 254.56 0.0117 0.000 99 106 0.15768 101 106 0.56091 104 108 0.15560 105 109 0.24929 105 112 0.19784 PT53727.400S Tue Oct 8 22:14:29 2024 -101.56097 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-0.01336 -0.00777 -0.00536 0.00342 0.00562 0.00711 0.01122 0.01448 0.01917 0.02153 0.02936 0.03372 0.03470 0.03767 0.03948 0.04314 0.04660 0.04879 0.05253 0.05637 0.05796 0.05946 0.06568 0.06713 0.06813 0.07558 0.07684 0.07747 0.08072 0.08565 0.08583 0.08729 0.09018 0.09297 0.09788 0.10055 0.10575 0.10749 0.11221 0.11617 0.11842 0.11948 0.12320 0.12362 0.12490 0.12965 0.13142 0.13593 0.13891 0.14039 0.14167 0.14401 0.14603 0.14880 0.15032 0.15287 0.15875 0.16084 0.16173 0.16296 0.16419 0.16701 0.16973 0.17077 0.17382 0.17591 0.17940 0.18206 0.18464 0.18704 0.18788 0.19042 0.19169 0.19512 0.19747 0.20123 0.20236 0.20344 0.20534 0.20801 0.20927 0.21082 0.21292 0.21674 0.21860 0.22092 0.22224 0.22394 0.22574 0.22760 0.23003 0.23168 0.23256 0.23862 0.24040 0.24279 0.24301 0.24799 0.25228 0.25608 0.25784 0.25935 0.26061 0.26589 0.26676 0.27054 0.27598 0.27716 0.28068 0.28252 0.28521 0.28526 0.29544 0.29675 0.29753 0.30120 0.30205 0.30345 0.30929 0.31304 0.31716 0.31940 0.32278 0.32700 0.32893 0.33495 0.33534 0.34062 0.34270 0.34526 0.35045 0.35299 0.35728 0.36081 0.36490 0.36833 0.36902 0.37625 0.37905 0.38428 0.38619 0.39378 0.39684 0.40070 0.40398 0.40750 0.41123 0.41552 0.42086 0.43038 0.44404 0.44808 0.44922 0.45226 0.45565 0.46047 0.46285 0.46296 0.46953 0.47563 0.48027 0.48429 0.49328 0.49739 0.50387 0.50551 0.51494 0.51820 0.52720 0.53249 0.53622 0.54195 0.54540 0.54936 0.55166 0.55265 0.55567 0.56102 0.56479 0.57246 0.57402 0.57782 0.58097 0.58312 0.58713 0.58997 0.59435 0.59866 0.60463 0.61209 0.61858 0.61980 0.63317 0.63543 0.64115 0.64482 0.64995 0.65687 0.65807 0.66060 0.66474 0.66758 0.66775 0.67397 0.67690 0.68207 0.68704 0.69121 0.69637 0.70253 0.70552 0.70935 0.71475 0.71982 0.72092 0.72362 0.72578 0.73136 0.73582 0.73759 0.74301 0.74596 0.74977 0.75782 0.76323 0.76390 0.76738 0.76938 0.77384 0.78184 0.78743 0.79061 0.79497 0.80280 0.80397 0.81604 0.82554 0.82779 0.83400 0.83661 0.84062 0.84313 0.84861 0.85008 0.85592 0.86121 0.86511 0.86824 0.87653 0.88334 0.88703 0.89621 0.90965 0.91001 0.91957 0.92587 0.92963 0.93716 0.94234 0.94559 0.95495 0.96026 0.96444 0.97125 0.97734 0.98989 0.99738 1.00321 1.00699 1.01687 1.02028 1.02951 1.03397 1.04049 1.04480 1.05671 1.06232 1.06747 1.06942 1.07588 1.07758 1.08277 1.08669 1.09485 1.09852 1.10371 1.11037 1.11653 1.12422 1.12984 1.13843 1.15835 1.16417 1.16790 1.17858 1.17956 1.18824 1.20780 1.21553 1.22332 1.23314 1.23683 1.24685 1.25316 1.27479 1.28475 1.28796 1.29586 1.31239 1.31285 1.32474 1.33264 1.33688 1.34839 1.37381 1.38094 1.38637 1.39108 1.41666 1.42068 1.43049 1.43502 1.44131 1.45398 1.45684 1.46960 1.47591 1.47798 1.48199 1.48502 1.49377 1.50030 1.50645 1.51858 1.53100 1.53434 1.53855 1.53987 1.54566 1.55062 1.55315 1.56207 1.56614 1.57153 1.57898 1.58270 1.58386 1.59258 1.60403 1.60826 1.61383 1.61640 1.61928 1.63410 1.64161 1.64922 1.65198 1.65713 1.66739 1.67615 1.67918 1.69676 1.70408 1.70490 1.70914 1.71258 1.72280 1.72726 1.72927 1.73717 1.74536 1.74864 1.75450 1.75842 1.76268 1.78018 1.78260 1.79172 1.79636 1.79824 1.81315 1.83068 1.83372 1.84021 1.84269 1.85676 1.85926 1.86479 1.87556 1.88030 1.89015 1.89803 1.90647 1.91255 1.91436 1.92250 1.92949 1.93421 1.94942 1.95027 1.95899 1.96164 1.96650 1.97018 1.97706 1.98096 1.98910 1.99844 2.00919 2.02268 2.03650 2.04705 2.05084 2.05372 2.05806 2.06452 2.07223 2.07660 2.08326 2.08840 2.10198 2.10876 2.11981 2.13592 2.13992 2.15267 2.16483 2.16825 2.18219 2.18779 2.20225 2.21538 2.22514 2.22888 2.24976 2.25092 2.26088 2.26447 2.28142 2.30596 2.31035 2.32633 2.34174 2.34919 2.37135 2.38904 2.39319 2.39601 2.40432 2.41218 2.42281 2.43181 2.43978 2.44173 2.45849 2.47074 2.48488 2.49077 2.50426 2.51722 2.52161 2.52953 2.53812 2.54252 2.54663 2.55278 2.56128 2.57833 2.58725 2.59829 2.60753 2.61799 2.62073 2.63212 2.64376 2.64802 2.65415 2.65660 2.67064 2.68069 2.69386 2.69972 2.70455 2.70592 2.71472 2.72557 2.72771 2.74353 2.74760 2.74986 2.75453 2.75845 2.76756 2.77477 2.78335 2.78548 2.79134 2.79849 2.80463 2.81225 2.81393 2.82715 2.83702 2.84407 2.84730 2.84839 2.87357 2.87492 2.88213 2.88602 2.90406 2.90844 2.91338 2.92225 2.93144 2.94032 2.95258 2.96471 2.98701 2.99012 3.00920 3.01806 3.03764 3.04092 3.05314 3.05624 3.06415 3.08104 3.08960 3.10277 3.12051 3.12823 3.13397 3.14097 3.16544 3.18395 3.19430 3.19765 3.21907 3.22374 3.23139 3.25133 3.25802 3.27692 3.28136 3.32646 3.33602 3.36277 3.38373 3.38865 3.40958 3.42896 3.43544 3.44497 3.46491 3.49247 3.54609 3.56168 3.58717 3.59226 3.60068 3.61162 3.62890 3.65460 3.68100 3.77268 3.78521 3.79242 3.79645 3.80875 3.81442 3.84954 3.86268 3.86900 3.88704 3.93081 3.99137 4.01083 4.02660 4.04482 4.04990 4.07119 4.08928 4.10537 4.13419 4.13714 4.15409 4.16025 4.20931 4.30330 4.33591 4.37124 4.41870 4.44122 4.58063 4.80660 4.82565 4.86323 5.08314 5.09342 5.12325 5.20359 5.25876 5.41473 5.44795 5.52682 5.65988 5.79598 5.80421 5.90889 9.77577 23.54226 23.64047 23.77542 23.80776 23.87003 23.88915 23.91427 23.92030 23.92450 23.93390 23.93655 23.97789 23.99283 24.01557 24.02627 24.06549 24.08892 24.10347 24.15990 24.19113 24.21305 24.22598 25.82415 26.12373 26.59776 35.59925 49.92079 49.95174 49.97643 50.06609 215.76668 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 46 47 48 49 50 Cl O O O O N C C C 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 H H H H 0.405492 0.203185 -0.048780 0.019626 -0.228102 -0.290938 0.485519 -0.058850 -0.461974 -0.069589 0.105666 0.229419 -0.078224 -0.441073 -0.457153 -0.503954 1.314559 -0.033003 -0.048777 -0.462099 -0.336387 -0.833200 -0.662740 -0.546248 -0.832682 0.795678 -0.180939 -0.238059 0.193307 0.150952 0.113584 0.115222 0.122617 0.123159 0.151331 0.106444 0.127415 0.125401 0.130523 0.213954 0.177112 0.136862 0.148448 0.147681 0.162715 0.165031 0.153175 0.182268 0.146829 0.159598 -0.00000 -0.3927 -0.3691 0.3057 0.6196 -176.4875 -165.0630 -169.3750 -4.5090 8.8605 1.7589 -6.1789 5.2455 0.9335 -4.5090 8.8605 1.7589 -204.7547 4.9310 19.3526 -1.7189 -66.7456 -16.2865 -24.8698 15.9717 -10.6306 -16.9644 -17186.4917 -2973.8181 -1563.0550 141.5254 151.6462 -11.9224 42.8776 66.0431 5.8535 -3010.5342 -3034.2992 -790.1091 -73.9384 47.5821 -2.2393 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum enoxastrobin CONF51 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.7611441 RMSD=3.979e-10 PG=C01 [X(C22H22Cl1N1O4)] 0 7.1711877181 1.9127746333 2.3229228482 0 -2.1599089009 0.3773180919 -2.1191736983 0 -4.0867204811 -2.0267303227 -1.5718553631 0 -0.6917971768 -1.1189554851 1.5532876425 0 -2.1367360799 -3.1407910852 -1.731213942 0 -1.0797709077 0.9324586769 -1.4410965383 0 -3.6961306768 0.7143050443 -0.1799226296 0 -3.2898767809 -0.4188808816 0.5503733582 0 -3.3831433963 0.9460095816 -1.6449871206 0 -4.4831222922 1.6817115172 0.4520290861 0 -3.6853436372 -0.5325484081 1.8901100789 0 -2.4239822784 -1.4924412474 -0.0088450051 0 -4.8835927345 1.5472254737 1.7775567147 0 -4.4784488325 0.4304668401 2.5034470595 0 -2.8249070921 -2.3076724602 -1.1721130003 0 -1.2141377068 -1.7816249657 0.5119360862 0 3.5545914534 0.7655415441 -0.2127473665 0 0.0329229598 0.362583572 -1.7695953202 0 2.4253562024 0.3518140207 -1.0477565098 0 1.1723673714 0.8425070472 -0.9995716445 0 4.8140665765 0.1830682312 -0.4333789505 0 3.4477960197 1.7133637305 0.8217434298 0 0.1266291851 -0.729461631 -2.7990662953 0 5.9236516401 0.5263406734 0.3320659364 0 4.545757423 2.0665825624 1.5938237204 0 5.7806058123 1.4694163383 1.3436542033 0 -4.5461054763 -2.7444831597 -2.7289812319 0 0.6563455363 -1.4606707115 1.9023246439 0 -4.1409448941 0.464159637 -2.2667325365 0 -3.383654481 2.0203403954 -1.8549885723 0 -4.7809708659 2.564154841 -0.1060363342 0 -3.3610205398 -1.400582943 2.4517383136 0 -5.4952260091 2.3134241751 2.2404911659 0 -4.7729777877 0.3108701646 3.5399436813 0 -0.6139835042 -2.5783614635 0.0791047848 0 2.6515923037 -0.4420112839 -1.7534605078 0 0.9171060934 1.6344762576 -0.3027228406 0 4.9283450346 -0.5523488663 -1.2228319701 0 2.495140394 2.1831522586 1.0337268824 0 -0.3275828633 -1.6500110324 -2.4228285317 0 -0.4375185792 -0.4451384794 -3.6892122439 0 1.1572465781 -0.9319068713 -3.085994399 0 6.8873258868 0.0692338011 0.147460687 0 4.4502952181 2.7975497512 2.3866378681 0 -4.5296357749 -3.8201537465 -2.5461753616 0 -3.9144407233 -2.5210317019 -3.5909991891 0 -5.5646993931 -2.4007442667 -2.8987129152 0 1.3406151029 -1.1982110376 1.0912936436 0 0.7386747649 -2.5265799932 2.1380335987 0 0.8986856207 -0.8728484532 2.785643646 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] 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 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.1712,1.9128,2.3229;-2.1599,.3773,-2.1192;-4.0867,-2.0267,-1.5719;-.6918,-1.119,1.5533;-2.1367,-3.1408,-1.7312;-1.0798,.9325,-1.4411;-3.6961,.7143,-.1799;-3.2899,-.4189,.5504;-3.3831,.946,-1.645;-4.4831,1.6817,.452;-3.6853,-.5325,1.8901;-2.424,-1.4924,-.0088;-4.8836,1.5472,1.7776;-4.4784,.4305,2.5034;-2.8249,-2.3077,-1.1721;-1.2141,-1.7816,.5119;3.5546,.7655,-.2127;.0329,.3626,-1.7696;2.4254,.3518,-1.0478;1.1724,.8425,-.9996;4.8141,.1831,-.4334;3.4478,1.7134,.8217;.1266,-.7295,-2.7991;5.9237,.5263,.3321;4.5458,2.0666,1.5938;5.7806,1.4694,1.3437;-4.5461,-2.7445,-2.729;.6563,-1.4607,1.9023;-4.1409,.4642,-2.2667;-3.3837,2.0203,-1.855;-4.781,2.5642,-.106;-3.361,-1.4006,2.4517;-5.4952,2.3134,2.2405;-4.773,.3109,3.5399;-.614,-2.5784,.0791;2.6516,-.442,-1.7535;.9171,1.6345,-.3027;4.9283,-.5523,-1.2228;2.4951,2.1832,1.0337;-.3276,-1.65,-2.4228;-.4375,-.4451,-3.6892;1.1572,-.9319,-3.086;6.8873,.0692,.1475;4.4503,2.7976,2.3866;-4.5296,-3.8202,-2.5462;-3.9144,-2.521,-3.591;-5.5647,-2.4007,-2.8987;1.3406,-1.1982,1.0913;.7387,-2.5266,2.138;.8987,-.8728,2.7856; 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 enoxastrobin CONF51 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 46 47 48 49 50 35 16 16 16 16 14 12 12 12 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 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 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 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1466 A 1298 A 1298 1883 1466 105 105 2687.0975561705 50 50 50 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 -0.0585360205 0.000000 10.447929 0.000000 12.547091 3.129155 0.000000 8.462284 4.228612 4.702773 0.000000 11.340723 3.539512 2.251436 4.118691 0.000000 9.121797 1.390923 4.220858 3.650364 4.218140 0.000000 11.216023 2.496844 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4.769337 6.424390 6.398077 4.683066 4.385565 6.348838 5.540022 5.620294 3.234137 4.327644 4.798546 4.304123 4.164757 5.177574 4.128361 5.639647 5.764378 4.833407 5.603453 7.972443 1.088355 7.260301 6.945822 7.241084 4.305240 7.164610 5.842767 3.538686 4.884851 3.978068 5.692868 3.867431 5.407023 6.625114 5.877625 6.611455 5.122983 8.159753 8.157467 8.741952 1.781007 1.783208 0.000000 C22H22ClNO4 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 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7704,1.0003,.2513;-2.3119,-1.005,-1.6151;-4.5766,-1.2135,.5342;-.5656,.9437,1.7066;-2.968,-2.399,1.5716;-1.0355,-.4527,-1.6332;-3.3713,1.1777,-1.0255;-3.0917,1.1288,.3536;-3.2821,-.0128,-1.9598;-3.8094,2.3812,-1.5861;-3.2573,2.2939,1.1149;-2.5873,-.0863,1.0494;-3.9869,3.5255,-.8151;-3.7057,3.4813,.5477;-3.3527,-1.3474,1.0956;-1.3936,-.1098,1.6763;3.6005,-.724,-.4299;-.1459,-1.2952,-1.2213;2.279,-1.3255,-.6181;1.1879,-.7184,-1.1222;4.6476,-1.5211,.0624;3.8833,.6273,-.7018;-.4711,-2.7091,-.8257;5.9229,-1.0068,.2722;5.1508,1.1551,-.498;6.1659,.3326,-.011;-5.3764,-2.4068,.4958;.7193,.7153,2.3008;-4.2232,-.5669,-1.9451;-3.0917,.3349,-2.9801;-4.0075,2.4233,-2.6528;-3.0302,2.2548,2.1736;-4.3294,4.4443,-1.2777;-3.8296,4.3642,1.1645;-1.0632,-1.0153,2.1795;2.2021,-2.3591,-.294;1.2349,.3145,-1.4521;4.4607,-2.5668,.2831;3.1055,1.2821,-1.0753;-1.0361,-2.7242,.1101;-1.1112,-3.165,-1.5833;.4251,-3.3167,-.711;6.7189,-1.6354,.6503;5.3554,2.1965,-.7115;-5.5565,-2.7819,1.5045;-4.8754,-3.1821,-.0873;-6.3123,-2.1142,.0235;1.2882,-.0123,1.7161;.6139,.3718,3.3349;1.2342,1.6741,2.2865; 0.3146517 0.0718903 0.0668137 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= 1298 RedAO= T EigKep= 1.07D-06 NBF= 1298 NBsUse= 1291 1.00D-06 EigRej= 8.39D-07 NBFU= 1291 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= 1418 1408 1408 1417 1418 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.76731912690 -1667.85115561240 -0.083836485503 -1667.85111558567 0.000040026736 -1667.85153077585 -0.000415190179 -1667.85160787334 -0.000077097493 -1667.85162084433 -0.000012970989 -1667.85162264771 -0.000001803380 -1667.85162279628 -0.000000148568 -1667.85162281813 -0.000000021853 -1667.85162281929 -0.000000001162 -1667.85162281926 0.000000000027 -1667.85162281917 0.000000000093 -1667.85162282 12 1.661280699655e+03 -9.282998994187e+03 3.266827651563e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411254231 LenY= 1409103609 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. 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4.38953 4.39860 4.39920 4.40155 4.40572 4.42269 4.42919 4.42942 4.43313 4.44132 4.45190 4.46765 4.47263 4.47480 4.48103 4.48327 4.48902 4.49430 4.49866 4.50569 4.51184 4.51576 4.52175 4.52475 4.53745 4.54086 4.54271 4.54748 4.55948 4.56774 4.58948 4.59786 4.60328 4.60796 4.62529 4.63387 4.64307 4.65229 4.66423 4.68004 4.68680 4.69526 4.70364 4.72267 4.73328 4.73933 4.75440 4.76770 4.79529 4.79655 4.81820 4.82220 4.82576 4.83974 4.85242 4.89623 4.91705 4.92466 4.94139 4.95990 4.97635 5.00379 5.06601 5.07148 5.08773 5.09191 5.11782 5.12370 5.14835 5.15220 5.15358 5.17931 5.19805 5.22135 5.22735 5.24722 5.26622 5.30495 5.31534 5.32310 5.34691 5.35789 5.36916 5.38753 5.40702 5.41654 5.43690 5.46520 5.47277 5.48378 5.51520 5.53087 5.56171 5.57420 5.59217 5.61339 5.61841 5.64665 5.67381 5.68858 5.69339 5.70301 5.73179 5.75434 5.75995 5.78798 5.79255 5.81345 5.82988 5.84717 5.85160 5.85531 5.85684 5.86778 5.87266 5.88462 5.90881 5.91865 5.93832 5.94071 5.94686 5.96264 5.96572 5.97329 5.99474 6.01702 6.02981 6.07350 6.11232 6.13273 6.16292 6.21594 6.24362 6.27984 6.36205 6.36973 6.41556 6.43921 6.49045 6.53238 6.56486 6.59078 6.63007 6.87366 6.98857 7.01879 7.03950 7.06717 7.09220 7.10621 7.11771 7.13176 7.14206 7.14697 7.16888 7.17466 7.18384 7.18934 7.22406 7.23194 7.24289 7.26263 7.26571 7.27586 7.28101 7.28622 7.30395 7.31107 7.32247 7.33300 7.33744 7.34124 7.34798 7.36635 7.36893 7.38004 7.39559 7.40641 7.41560 7.41949 7.42259 7.42669 7.43911 7.45343 7.46271 7.47679 7.48424 7.48815 7.49272 7.51210 7.53923 7.54266 7.55878 7.58136 7.58591 7.61093 7.63104 7.64372 7.65218 7.67827 7.68838 7.69491 7.71982 7.74232 7.75225 7.78970 7.80224 7.81370 7.83207 7.84369 7.86256 7.87965 7.88387 7.88714 7.90949 7.93541 7.94324 7.94764 7.95396 7.95901 7.96165 7.97753 7.98061 7.99381 8.00346 8.02272 8.02968 8.04838 8.06658 8.10146 8.10834 8.15632 8.16468 8.20113 8.20553 8.24388 8.26037 8.26584 8.29055 8.32171 8.33337 8.33843 8.37452 8.39060 8.41892 8.43526 8.45555 8.50872 8.51122 8.54164 8.57753 8.65538 8.67399 8.74926 8.95082 9.35896 9.40409 10.03109 10.35491 10.49587 10.66316 11.10064 11.29468 14.42206 14.44739 14.47078 14.48933 14.50183 14.51843 14.53285 14.53848 14.55612 14.56972 14.59133 14.71541 14.81654 14.93763 14.96493 14.99708 15.09265 15.09552 15.20168 15.26282 23.99188 24.05165 24.29492 24.33035 24.42371 24.45005 24.51440 24.54305 24.91898 24.97431 24.98520 24.99581 25.13009 25.16604 25.32001 25.36198 25.40543 25.41876 25.69087 25.70123 25.79753 25.79925 26.03484 27.10513 28.11240 36.25720 50.23627 50.26948 50.31142 50.52448 216.03693 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 46 47 48 49 50 Cl O O O O N C C C 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 H H H H -0.274065 -0.196468 -0.500214 -0.483336 -0.736018 -0.592930 0.391646 0.584520 0.348743 -0.529194 -0.304282 0.191215 -0.436447 -0.240152 0.185849 0.200951 0.892702 0.106188 -0.062391 -0.105005 -0.295107 -0.554375 -0.412371 -0.650566 -0.773129 1.111349 -0.089232 -0.212015 0.165658 0.124892 0.123058 0.129083 0.131599 0.131248 0.206825 0.120056 0.138394 0.133673 0.145817 0.238942 0.163926 0.146407 0.146413 0.147456 0.152220 0.172055 0.145999 0.264777 0.151257 0.154377 -0.00000 -0.4021 -0.3050 0.2619 0.5686 -176.2376 -165.1616 -169.1552 -4.6463 8.4828 1.9746 -6.0528 5.0232 1.0296 -4.6463 8.4828 1.9746 -203.1336 4.1255 19.0895 -0.3455 -65.0143 -16.3685 -23.3827 15.2244 -10.5536 -16.8722 -17155.3291 -2979.6763 -1562.3898 132.0751 140.9679 -6.5035 42.6978 62.3832 6.3020 -3020.7522 -3027.4986 -789.4957 -68.8392 46.7720 -0.4962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2024-10-09T00:00:00.000 0 Single Point enoxastrobin CONF51 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.8516228 RMSD=7.213e-09 Dipole=-0.1112541,-0.1793143,-0.0742732 Quadrupole=-1.1259103,-2.9648367,4.0907469,-7.4992195,-0.9738452,-0.8202234 PG=C01 [X(C22H22Cl1N1O4)] 0 7.1711877181 1.9127746333 2.3229228482 0 -2.1599089009 0.3773180919 -2.1191736983 0 -4.0867204811 -2.0267303227 -1.5718553631 0 -0.6917971768 -1.1189554851 1.5532876425 0 -2.1367360799 -3.1407910852 -1.731213942 0 -1.0797709077 0.9324586769 -1.4410965383 0 -3.6961306768 0.7143050443 -0.1799226296 0 -3.2898767809 -0.4188808816 0.5503733582 0 -3.3831433963 0.9460095816 -1.6449871206 0 -4.4831222922 1.6817115172 0.4520290861 0 -3.6853436372 -0.5325484081 1.8901100789 0 -2.4239822784 -1.4924412474 -0.0088450051 0 -4.8835927345 1.5472254737 1.7775567147 0 -4.4784488325 0.4304668401 2.5034470595 0 -2.8249070921 -2.3076724602 -1.1721130003 0 -1.2141377068 -1.7816249657 0.5119360862 0 3.5545914534 0.7655415441 -0.2127473665 0 0.0329229598 0.362583572 -1.7695953202 0 2.4253562024 0.3518140207 -1.0477565098 0 1.1723673714 0.8425070472 -0.9995716445 0 4.8140665765 0.1830682312 -0.4333789505 0 3.4477960197 1.7133637305 0.8217434298 0 0.1266291851 -0.729461631 -2.7990662953 0 5.9236516401 0.5263406734 0.3320659364 0 4.545757423 2.0665825624 1.5938237204 0 5.7806058123 1.4694163383 1.3436542033 0 -4.5461054763 -2.7444831597 -2.7289812319 0 0.6563455363 -1.4606707115 1.9023246439 0 -4.1409448941 0.464159637 -2.2667325365 0 -3.383654481 2.0203403954 -1.8549885723 0 -4.7809708659 2.564154841 -0.1060363342 0 -3.3610205398 -1.400582943 2.4517383136 0 -5.4952260091 2.3134241751 2.2404911659 0 -4.7729777877 0.3108701646 3.5399436813 0 -0.6139835042 -2.5783614635 0.0791047848 0 2.6515923037 -0.4420112839 -1.7534605078 0 0.9171060934 1.6344762576 -0.3027228406 0 4.9283450346 -0.5523488663 -1.2228319701 0 2.495140394 2.1831522586 1.0337268824 0 -0.3275828633 -1.6500110324 -2.4228285317 0 -0.4375185792 -0.4451384794 -3.6892122439 0 1.1572465781 -0.9319068713 -3.085994399 0 6.8873258868 0.0692338011 0.147460687 0 4.4502952181 2.7975497512 2.3866378681 0 -4.5296357749 -3.8201537465 -2.5461753616 0 -3.9144407233 -2.5210317019 -3.5909991891 0 -5.5646993931 -2.4007442667 -2.8987129152 0 1.3406151029 -1.1982110376 1.0912936436 0 0.7386747649 -2.5265799932 2.1380335987 0 0.8986856207 -0.8728484532 2.785643646