Gaussian 16 GINC-BELVIS24 APULGAR Optimization trifloxystrobin CONF2 octanol EM64L-G16RevC.01 14-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 106 106 752 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C20H19F3N2O4)] C1[X(C20H19F3N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 389.2202095999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;8;9;4;5;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0672,-1.6712,2.3368;3.3723,-2.6311,.4371;5.0468,-1.8109,1.5066;-1.3984,2.0619,.4554;-3.0925,1.3592,-2.5937;-.3923,-1.205,-1.2955;-4.351,.9719,-.7898;-.1252,1.5847,.5648;-1.3311,-.3754,-1.7772;-2.3436,.0889,1.5603;-2.4145,-.6933,.4034;-2.1703,1.5848,1.5387;2.0166,1.3898,-.2978;-2.4764,-.5324,2.7979;3.5531,-.2923,.4938;2.2642,.2103,.4024;-2.6194,-2.0671,.512;.6419,1.9271,-.3917;3.0855,2.0493,-.9016;-2.2677,-.117,-.954;-2.6953,-1.8973,2.8995;-2.7697,-2.6693,1.7502;4.6158,.372,-.1062;4.3727,1.5459,-.8001;3.7645,-1.5954,1.1965;.2607,2.8062,-1.5401;-3.3445,.7934,-1.4312;-4.0978,2.2241,-3.127;.6139,-1.44,-2.2702;-1.7378,1.9182,2.4869;-3.1383,2.0793,1.4356;-2.4027,.0657,3.6985;1.4353,-.3149,.8588;-2.681,-2.6712,-.3845;2.9224,2.97,-1.4467;-2.7988,-2.356,3.8743;-2.9371,-3.7364,1.8144;5.6252,-.011,-.0448;5.1948,2.0724,-1.2656;.8784,2.6075,-2.4133;-.7791,2.6721,-1.8292;.3898,3.8588,-1.2766;-3.7017,2.5934,-4.0685;-5.0269,1.6853,-3.3133;-4.2934,3.0669,-2.4635;.2097,-1.9613,-3.1405;1.0887,-.5116,-2.5923;1.3556,-2.0735,-1.7889; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3658825/Gau-12668.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3658825/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/trifloxystrobin/octano #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 trifloxystrobin CONF2 octanol 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 19 19 19 16 16 16 16 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 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 -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 1 2 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 17 17 18 19 19 20 21 21 22 23 23 24 26 26 26 28 28 28 29 29 29 25 25 25 8 12 27 28 9 29 27 18 20 11 12 14 17 20 30 31 16 18 19 21 32 16 23 25 33 22 34 26 24 35 27 22 36 37 24 38 39 40 41 42 43 44 45 46 47 48 1.3388 1.3428 1.3366 1.3641 1.4132 1.3172 1.4294 1.3422 1.4204 1.2068 1.2731 1.2735 1.3982 1.5061 1.3912 1.3933 1.4819 1.0942 1.0919 1.3938 1.479 1.3936 1.386 1.0836 1.3864 1.3895 1.4956 1.0823 1.385 1.0828 1.4956 1.3859 1.0823 1.4887 1.3865 1.0823 1.0821 1.3852 1.0813 1.0816 1.0879 1.0875 1.0927 1.0861 1.09 1.0903 1.0921 1.0914 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 27 9 4 6 11 11 12 10 10 17 4 4 4 10 10 30 16 16 18 10 10 21 16 16 23 13 13 15 11 11 22 8 8 13 13 13 24 9 9 11 14 14 22 17 17 21 15 15 24 19 19 23 1 1 1 2 2 3 18 18 18 40 40 41 5 5 7 5 5 5 43 43 44 6 6 6 46 46 47 4 5 6 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 12 28 29 18 20 12 14 14 17 20 20 10 30 31 30 31 31 18 19 19 21 32 32 23 25 25 15 33 33 22 34 34 13 26 26 24 35 35 11 27 27 22 36 36 21 37 37 24 38 38 23 39 39 2 3 15 3 15 15 40 41 42 41 42 42 7 20 20 43 44 45 44 45 45 46 47 48 47 48 48 109.2816 117.0399 110.5731 114.0815 114.0688 123.3376 118.7776 117.8593 119.6361 122.3672 117.9947 114.1527 110.2098 105.0094 109.6193 110.438 107.1111 120.2954 118.8101 120.8944 121.3374 119.1016 119.5605 120.6174 118.5733 120.7488 120.3322 119.1051 120.5552 120.9537 119.5962 119.4399 114.498 125.5516 119.9478 120.5781 120.3486 119.069 125.8775 116.6712 117.3745 119.7338 119.9017 120.3625 119.5499 119.9055 120.5433 119.1557 121.3421 119.5018 120.5045 119.8443 119.6512 106.6104 107.0339 112.0788 106.6805 111.4123 112.6493 111.3629 112.0485 110.544 107.8767 107.5991 107.2035 124.4122 114.0307 121.5562 105.8201 111.3548 111.5219 109.3171 109.2737 109.4618 111.324 111.7147 106.0088 109.3812 109.0873 109.2303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 8 28 28 27 27 27 29 9 9 9 4 4 6 6 12 12 14 14 11 11 11 14 14 14 11 11 12 12 10 10 20 20 10 10 17 17 18 18 19 19 16 16 19 19 16 16 18 18 10 10 32 32 23 23 25 25 16 16 25 25 16 16 16 23 23 23 11 11 34 34 8 8 8 13 13 13 13 13 35 35 9 9 11 11 14 14 36 36 15 15 38 38 4 4 4 4 5 5 5 5 5 6 6 6 6 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 8 12 12 12 27 27 28 28 28 9 29 29 29 18 18 20 20 11 11 11 11 12 12 12 12 12 12 14 14 14 14 17 17 17 17 20 20 20 20 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 16 16 16 16 23 23 23 23 25 25 25 25 25 25 22 22 22 22 26 26 26 26 26 26 24 24 24 24 27 27 27 27 22 22 22 22 24 24 24 24 18 10 30 31 7 20 43 44 45 20 46 47 48 13 26 11 27 17 20 17 20 4 30 31 4 30 31 21 32 21 32 22 34 22 34 9 27 9 27 15 33 15 33 8 26 8 26 24 35 24 35 22 36 22 36 13 33 13 33 24 38 24 38 1 2 3 1 2 3 21 37 21 37 40 41 42 40 41 42 23 39 23 39 5 7 5 7 17 37 17 37 19 39 19 39 177.9501 -64.086 59.7763 174.8197 -0.9988 178.6631 179.3716 -61.9462 60.6516 -179.8944 -64.3388 58.2708 177.1581 -178.706 1.8834 -3.0062 -179.7207 -177.9162 2.6081 0.2058 -179.2699 -32.5534 -156.7327 85.4807 149.3084 25.1292 -92.6575 -0.9513 178.8029 177.2741 -2.9717 0.7522 179.585 -179.7494 -0.9166 115.745 -67.5611 -63.7389 112.955 -179.8308 1.1571 0.0488 -178.9634 25.8281 -154.7252 -154.0489 25.3978 -0.4164 -179.6548 179.4624 0.224 0.739 -179.7735 -179.0142 0.4734 0.1791 179.1768 -177.0135 1.9842 -0.0409 -179.8136 177.0903 -2.6824 -43.8065 75.5617 -164.5897 139.0047 -101.6271 18.2214 -0.9728 179.4401 -179.8073 0.6055 -154.5733 -33.6397 85.8691 26.0456 146.9792 -93.512 0.5613 -179.4275 179.8094 -0.1795 -8.6526 171.0201 174.3449 -5.9824 0.2293 179.8137 -179.2559 0.3285 -0.3274 179.6615 179.4495 -0.5616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 781 A 752 A 1196 781 2951.0950866661 48 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= 752 RedAO= T EigKep= 1.12D-06 NBF= 752 NBsUse= 746 1.00D-06 EigRej= 8.10D-07 NBFU= 746 Berny optimization. local minimum Step number 31 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00133 0.00449 0.00719 0.00949 0.01040 0.01235 0.01368 0.01605 0.01649 0.01764 0.01849 0.01883 0.02100 0.02164 0.02184 0.02222 0.02232 0.02237 0.02239 0.02254 0.02267 0.02273 0.02277 0.02280 0.02291 0.02517 0.02742 0.02887 0.03698 0.04129 0.05175 0.05314 0.06814 0.07235 0.07389 0.07477 0.08578 0.10216 0.10249 0.10728 0.10737 0.10849 0.11081 0.12169 0.13523 0.15086 0.15755 0.15879 0.15944 0.15990 0.15996 0.16000 0.16001 0.16007 0.16011 0.16013 0.16024 0.16039 0.16046 0.16127 0.16145 0.16177 0.20514 0.21974 0.22001 0.22570 0.22756 0.23338 0.23523 0.24079 0.24345 0.24500 0.24819 0.24903 0.24971 0.25006 0.25107 0.25390 0.25522 0.25897 0.26409 0.26923 0.29003 0.29740 0.31581 0.32850 0.33448 0.34018 0.34076 0.34374 0.34508 0.34579 0.34653 0.34727 0.34787 0.34824 0.35060 0.35076 0.35238 0.35309 0.35549 0.35613 0.35688 0.35727 0.35765 0.35780 0.35853 0.35896 0.36122 0.36779 0.40332 0.41661 0.42028 0.42675 0.43105 0.43397 0.43768 0.45227 0.45591 0.46775 0.47134 0.47457 0.47673 0.47818 0.48136 0.49578 0.50755 0.51852 0.56247 0.57149 0.57934 0.60793 0.62340 0.79243 0.82825 0.86184 1.01261 -1.18072221e-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 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 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 2.55692 2.58063 2.56278 2.65047 2.71012 2.51877 2.73522 2.59817 2.71859 2.29792 2.42558 2.42755 2.65713 2.86159 2.64195 2.64713 2.81366 2.06644 2.06464 2.64880 2.80746 2.64693 2.63068 2.05086 2.62661 2.64044 2.83511 2.04340 2.62770 2.04769 2.83855 2.63405 2.04696 2.83271 2.63392 2.04933 2.04880 2.62814 2.04674 2.04802 2.06203 2.05409 2.07073 2.05586 2.06187 2.06220 2.06567 2.06382 2.05888 1.91012 2.02923 1.91971 1.97405 1.98355 2.15697 2.07161 2.05424 2.08841 2.14017 2.05460 2.00062 1.91068 1.80825 1.91971 1.92444 1.89517 2.09697 2.07484 2.11090 2.11824 2.07710 2.08783 2.11350 2.08302 2.08478 2.09395 2.08708 2.10189 2.11121 2.07809 2.09386 2.00510 2.18905 2.08903 2.10639 2.09597 2.08077 2.19615 2.02586 2.06086 2.09055 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-0.00022 -0.00013 0.00013 0.00015 0.00013 0.00017 0.00002 -0.00007 -0.00008 0.00000 -0.00001 -0.00003 -0.00004 0.00006 0.00007 0.00011 0.00009 0.00010 0.00014 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00003 -0.00002 0.00008 0.00009 0.00007 0.00008 -0.00022 -0.00009 -0.00008 0.00006 -0.00006 0.00008 -0.00021 -0.00006 0.00004 0.00003 0.00019 0.00017 -0.00002 -0.00003 -0.00000 -0.00001 0.00005 -0.00008 0.00010 -0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00010 0.00007 0.00009 0.00015 0.00012 0.00014 -0.00001 -0.00001 0.00004 0.00004 -0.00021 -0.00024 -0.00028 -0.00037 -0.00040 -0.00044 0.00002 -0.00001 0.00004 0.00000 -0.00021 -0.00021 -0.00022 -0.00021 0.00001 0.00001 0.00002 0.00002 -0.00005 -0.00002 -0.00007 -0.00004 2.55692 2.58061 2.56279 2.65043 2.71011 2.51876 2.73519 2.59816 2.71857 2.29793 2.42560 2.42755 2.65714 2.86159 2.64195 2.64713 2.81365 2.06645 2.06464 2.64881 2.80743 2.64691 2.63067 2.05086 2.62658 2.64046 2.83512 2.04339 2.62770 2.04769 2.83854 2.63407 2.04696 2.83271 2.63392 2.04933 2.04880 2.62813 2.04674 2.04802 2.06202 2.05409 2.07072 2.05587 2.06187 2.06220 2.06566 2.06382 2.05888 1.91009 2.02924 1.91974 1.97409 1.98357 2.15702 2.07161 2.05420 2.08840 2.14017 2.05460 2.00066 1.91065 1.80827 1.91969 1.92442 1.89516 2.09695 2.07482 2.11093 2.11825 2.07709 2.08783 2.11351 2.08301 2.08477 2.09396 2.08708 2.10188 2.11122 2.07809 2.09386 2.00507 2.18901 2.08910 2.10639 2.09600 2.08074 2.19618 2.02584 2.06086 2.09055 2.09261 2.09996 2.08612 2.09352 2.10351 2.07672 2.10249 2.10397 2.10088 2.09123 2.09108 1.85147 1.86412 1.97139 1.84894 1.95421 1.96496 1.92891 1.94329 1.91478 1.90412 1.88171 1.88957 2.16277 1.98980 2.13061 1.83553 1.92617 1.92213 1.92934 1.92930 1.91998 1.92591 1.93064 1.83519 1.92720 1.92239 1.92063 3.03554 -1.10179 1.06459 3.08362 0.01829 -3.11852 3.13270 -1.06941 1.05376 -3.12560 -1.08931 1.04849 3.12136 -3.08686 0.05096 -0.05029 3.11844 -3.10989 0.03787 0.00219 -3.13323 -0.53739 -2.69896 1.49469 2.63344 0.47187 -1.61766 -0.01680 3.12031 3.09703 -0.04905 0.01449 -3.13386 -3.13298 0.00186 2.08659 -1.08263 -1.04895 2.06502 3.11969 0.00301 0.01129 -3.10539 0.49698 -2.64108 -2.67851 0.46662 -0.01460 3.13804 -3.12272 0.02992 0.01478 -3.13867 -3.12229 0.00744 -0.00590 3.11056 -3.08106 0.03540 0.00349 -3.13419 3.07859 -0.05910 -0.49265 1.59622 -2.60588 2.71427 -1.48005 0.60104 -0.01666 3.13361 3.13175 -0.00116 -2.49794 -0.37877 1.71261 0.63972 2.75889 -1.43292 0.01243 -3.13107 -3.14011 -0.00043 -0.17335 2.97293 2.99318 -0.14373 0.00208 3.13495 -3.12760 0.00527 -0.00669 3.13681 3.13099 -0.00869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001778 0.000455 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.061495e-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 1 2 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 17 17 18 19 19 20 21 21 22 23 23 24 26 26 26 28 28 28 29 29 29 25 25 25 8 12 27 28 9 29 27 18 20 11 12 14 17 20 30 31 16 18 19 21 32 16 23 25 33 22 34 26 24 35 27 22 36 37 24 38 39 40 41 42 43 44 45 46 47 48 1.3531 1.3656 1.3562 1.4026 1.4341 1.3329 1.4474 1.3749 1.4386 1.216 1.2836 1.2846 1.4061 1.5143 1.3981 1.4008 1.4889 1.0935 1.0926 1.4017 1.4856 1.4007 1.3921 1.0853 1.3899 1.3973 1.5003 1.0813 1.3905 1.0836 1.5021 1.3939 1.0832 1.499 1.3938 1.0845 1.0842 1.3908 1.0831 1.0838 1.0912 1.087 1.0958 1.0879 1.0911 1.0913 1.0931 1.0921 1.0895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 27 9 4 6 11 11 12 10 10 17 4 4 4 10 10 30 16 16 18 10 10 21 16 16 23 13 13 15 11 11 22 8 8 13 13 13 24 9 9 11 14 14 22 17 17 21 15 15 24 19 19 23 1 1 1 2 2 3 18 18 18 40 40 41 5 5 7 5 5 5 43 43 44 6 6 6 46 46 47 4 5 6 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 12 28 29 18 20 12 14 14 17 20 20 10 30 31 30 31 31 18 19 19 21 32 32 23 25 25 15 33 33 22 34 34 13 26 26 24 35 35 11 27 27 22 36 36 21 37 37 24 38 38 23 39 39 2 3 15 3 15 15 40 41 42 41 42 42 7 20 20 43 44 45 44 45 45 46 47 48 47 48 48 109.4416 116.2665 109.9911 113.105 113.6492 123.5852 118.6948 117.6995 119.6569 122.6224 117.7197 114.6269 109.4736 103.6049 109.991 110.2622 108.5853 120.1473 118.8795 120.9456 121.3664 119.0092 119.6239 121.0945 119.348 119.4493 119.9743 119.5811 120.4293 120.9636 119.066 119.9692 114.8835 125.4234 119.6928 120.687 120.0905 119.2195 125.8304 116.0734 118.0788 119.7798 119.8977 120.319 119.5262 119.9495 120.5224 118.9885 120.4631 120.5481 120.371 119.8196 119.8094 106.0812 106.8057 112.9533 105.9347 111.9701 112.5836 110.5152 111.3446 109.7088 109.1 107.8119 108.265 123.9175 114.0076 122.0743 105.1679 110.361 110.1285 110.5438 110.5411 110.0075 110.3465 110.6173 105.1481 110.4199 110.1454 110.0454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 8 8 8 28 28 27 27 27 29 9 9 9 4 4 6 6 12 12 14 14 11 11 11 14 14 14 11 11 12 12 10 10 20 20 10 10 17 17 18 18 19 19 16 16 19 19 16 16 18 18 10 10 32 32 23 23 25 25 16 16 25 25 16 16 16 23 23 23 11 11 34 34 8 8 8 13 13 13 13 13 35 35 9 9 11 11 14 14 36 36 15 15 38 4 4 4 4 5 5 5 5 5 6 6 6 6 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 8 12 12 12 27 27 28 28 28 9 29 29 29 18 18 20 20 11 11 11 11 12 12 12 12 12 12 14 14 14 14 17 17 17 17 20 20 20 20 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 16 16 16 16 23 23 23 23 25 25 25 25 25 25 22 22 22 22 26 26 26 26 26 26 24 24 24 24 27 27 27 27 22 22 22 22 24 24 24 18 10 30 31 7 20 43 44 45 20 46 47 48 13 26 11 27 17 20 17 20 4 30 31 4 30 31 21 32 21 32 22 34 22 34 9 27 9 27 15 33 15 33 8 26 8 26 24 35 24 35 22 36 22 36 13 33 13 33 24 38 24 38 1 2 3 1 2 3 21 37 21 37 40 41 42 40 41 42 23 39 23 39 5 7 5 7 17 37 17 37 19 39 19 173.915 -63.1296 60.9949 176.6778 1.0472 -178.6792 179.5028 -61.2598 60.3886 -179.076 -62.4205 60.0656 178.8329 -176.8739 2.9189 -2.8775 178.6776 -178.1838 2.1704 0.1268 -179.519 -30.7939 -154.6431 85.6331 150.8798 27.0306 -92.6933 -0.9641 178.78 177.4464 -2.8095 0.8291 -179.5555 -179.5079 0.1075 119.5478 -62.0354 -60.1044 118.3123 178.7576 0.1773 0.6516 -177.9287 28.4781 -151.3275 -153.4556 26.7388 -0.8389 179.7947 -178.9293 1.7043 0.8484 -179.8309 -178.8941 0.4266 -0.3413 178.2269 -176.5379 2.0302 0.1997 -179.5777 176.3925 -3.3848 -28.2325 91.4523 -149.3111 155.5075 -84.8077 34.4289 -0.9539 179.5433 179.4341 -0.0686 -143.1094 -21.6879 98.1415 36.6742 158.0957 -82.0749 0.7113 -179.3968 -179.9169 -0.025 -9.9199 170.348 171.5091 -8.223 0.1187 179.6186 -179.1991 0.3008 -0.3809 179.7272 179.3962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0570397153 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.2202095999997 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0.2463956 0.1214762 0.0998950 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= 771 770 770 771 771 MxSgAt= 48 MxSgA2= 48. 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= 752 RedAO= T EigKep= 1.23D-06 NBF= 752 NBsUse= 746 1.00D-06 EigRej= 9.33D-07 NBFU= 746 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= 772 771 771 771 772 MxSgAt= 48 MxSgA2= 48. 1 1.86972186e-01 -2.07330593e+00 1.93345963e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 9 9 9 8 8 8 8 7 7 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 -0.008314707 -0.002225854 0.013471557 -0.005051352 -0.014372158 -0.008702857 0.014907011 -0.003266031 0.003903471 -0.012319605 0.012304938 -0.009268001 0.007306838 0.002698957 -0.009673957 0.009526333 -0.010998036 0.011315923 -0.015314632 0.004176928 0.008083806 0.010203560 -0.007472467 0.010357389 -0.003983672 0.008447599 -0.014920566 -0.000619907 0.001413612 0.001337886 0.001762010 -0.000215377 -0.000820071 -0.008072275 -0.000404827 0.010507281 -0.001882394 0.001432692 0.000486560 0.000056929 0.001953676 0.004306813 -0.000459397 0.001974252 0.000038627 -0.004090690 -0.004252203 0.002251982 -0.001071322 -0.003802285 -0.003838196 0.007399029 0.001473478 -0.007853652 0.000575955 0.004677394 -0.003532067 -0.008525137 0.001094586 0.005522487 -0.000472558 -0.001628824 0.004692828 -0.000688919 -0.004750792 -0.000014862 0.006146464 -0.001394642 -0.000619989 0.003374293 0.002627669 -0.002049266 -0.000779192 0.013527838 -0.005727474 -0.002924715 0.002252872 -0.004194873 0.008499806 -0.005834637 0.002454810 -0.006885281 0.007384788 -0.005603893 0.009932819 -0.003117435 -0.007389373 0.001550223 0.000423672 -0.000471037 -0.000747469 0.000142453 -0.002316313 0.000095930 0.000809141 0.000983588 0.000445320 -0.000613245 -0.000053389 0.000786438 0.000273365 -0.001414169 -0.000318305 0.000613276 -0.000182539 -0.000111487 -0.000697904 0.001424636 -0.000244718 -0.001549067 0.000134921 0.000392774 -0.001799787 0.001036529 0.001239262 0.000856633 -0.000720052 0.001255258 -0.000869156 -0.000778355 -0.002225471 -0.001570466 0.001701516 0.000584359 0.001877735 0.001366240 0.001706447 -0.000097792 -0.001413616 -0.000573525 -0.002133543 0.001218877 0.000765225 -0.000319802 0.002477545 -0.002441868 -0.000412438 -0.000456581 -0.000757195 0.002133453 0.001078208 0.000363510 -0.000772236 0.001861667 0.015314632 0.005257340 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1483.88687561093 -1483.88687910156 -0.000003490630 -1483.88687907576 0.000000025801 -1483.88687915450 -0.000000078740 -1483.88687915468 -0.000000000174 -1483.88687915600 -0.000000001321 -1483.88687915583 0.000000000168 -1483.88687915606 -0.000000000229 -1483.88687915585 0.000000000212 -1483.88687916 9 1.478295480686e+03 -9.375082494172e+03 3.464671492555e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773632736 LenY= 3773021994 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) PT466200.800S 2022-05-15T06:19:15.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 F F F O O O O N N 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 -0.102866 -0.079360 -0.149026 0.212679 -0.040889 0.245672 -0.292579 -0.320581 -0.357086 0.762406 0.318917 -0.416277 0.234337 -0.300480 -0.370507 -0.411928 -0.286517 0.404739 -0.181568 0.025735 -0.316410 -0.309369 -0.143936 -0.407425 0.782344 -0.795927 -0.563272 -0.241340 -0.307176 0.186358 0.227274 0.150973 0.196465 0.152377 0.173158 0.158927 0.158994 0.167568 0.165514 0.179342 0.193903 0.200563 0.182546 0.184410 0.187202 0.176991 0.176956 0.188169 -0.00000 -24.72070 -24.72036 -24.71628 -19.18442 -19.17923 -19.17529 -19.12631 -14.38626 -14.36360 -10.43632 -10.31952 -10.23613 -10.22728 -10.22645 -10.22159 -10.21384 -10.20909 -10.20250 -10.19766 -10.19497 -10.19446 -10.19387 -10.19127 -10.18848 -10.18168 -10.17917 -10.17763 -10.17662 -10.16783 -1.32368 -1.23818 -1.23277 -1.12478 -1.11287 -1.09810 -1.03489 -0.90836 -0.90305 -0.87715 -0.86283 -0.80058 -0.77997 -0.76583 -0.76306 -0.74831 -0.73439 -0.71138 -0.69965 -0.68496 -0.64864 -0.63819 -0.63799 -0.60893 -0.60846 -0.60282 -0.59751 -0.58436 -0.56305 -0.54847 -0.53981 -0.52569 -0.51613 -0.50642 -0.49835 -0.49363 -0.49183 -0.48382 -0.48194 -0.48077 -0.47809 -0.47044 -0.46632 -0.45876 -0.45179 -0.44597 -0.44468 -0.43857 -0.43715 -0.42833 -0.42538 -0.42311 -0.41921 -0.41807 -0.41371 -0.40684 -0.39460 -0.38932 -0.38725 -0.38118 -0.37306 -0.37070 -0.36610 -0.36508 -0.35943 -0.35691 -0.34908 -0.32030 -0.30935 -0.29802 -0.28974 -0.28907 -0.27792 -0.27634 -0.25679 -0.25350 -0.24403 -0.06926 -0.05728 -0.03839 -0.02387 -0.01993 0.00284 0.01249 0.01308 0.01419 0.02058 0.02698 0.02929 0.03239 0.03596 0.04039 0.04328 0.04544 0.04885 0.05235 0.05531 0.05668 0.06138 0.06313 0.06525 0.06549 0.07127 0.07668 0.08292 0.08583 0.08877 0.09108 0.09338 0.09787 0.10119 0.10338 0.10597 0.10703 0.11035 0.11316 0.11599 0.11847 0.12308 0.12354 0.12578 0.13216 0.13381 0.13613 0.13895 0.14132 0.14266 0.14716 0.14949 0.15176 0.15346 0.15559 0.15961 0.16043 0.16302 0.16868 0.17083 0.17129 0.17540 0.17652 0.18054 0.18164 0.18455 0.18781 0.18939 0.19060 0.19220 0.19423 0.19783 0.20009 0.20417 0.20675 0.20836 0.21041 0.21187 0.21470 0.21795 0.21873 0.22007 0.22374 0.22605 0.23020 0.23191 0.23653 0.23832 0.23915 0.24444 0.24533 0.24714 0.24809 0.25049 0.25559 0.25731 0.25925 0.26379 0.26563 0.26852 0.27129 0.27320 0.27714 0.28111 0.28249 0.28741 0.28966 0.29303 0.29675 0.29789 0.30121 0.30419 0.30624 0.31278 0.31454 0.31597 0.31920 0.32015 0.32336 0.32563 0.32936 0.33284 0.33578 0.33940 0.34182 0.34316 0.34680 0.35126 0.35236 0.35620 0.35951 0.36382 0.36482 0.37142 0.37371 0.37750 0.37944 0.38210 0.38755 0.38922 0.39541 0.39891 0.40174 0.40667 0.40862 0.41773 0.42210 0.42505 0.42871 0.43130 0.43768 0.44623 0.45324 0.45479 0.46326 0.46972 0.47628 0.48195 0.48922 0.49536 0.50088 0.50172 0.50664 0.50856 0.51011 0.51796 0.51956 0.52584 0.53181 0.54449 0.54621 0.55148 0.55402 0.55752 0.56174 0.56688 0.57158 0.57474 0.57706 0.58489 0.59043 0.59766 0.60177 0.60587 0.61023 0.61314 0.61849 0.62197 0.62684 0.63083 0.63884 0.64182 0.64502 0.64706 0.65771 0.66186 0.66640 0.67201 0.67701 0.67860 0.68209 0.68887 0.69215 0.70227 0.70685 0.70967 0.71256 0.71447 0.72557 0.72723 0.72916 0.73577 0.74259 0.74439 0.74851 0.75406 0.75824 0.75975 0.76442 0.76882 0.77534 0.77795 0.78191 0.78390 0.78939 0.79749 0.80168 0.80811 0.80828 0.81480 0.81842 0.83394 0.83457 0.83620 0.84035 0.84950 0.85455 0.86174 0.87196 0.87307 0.89399 0.89551 0.90576 0.92106 0.92266 0.93073 0.94104 0.94811 0.95390 0.95832 0.96378 0.97356 0.97957 0.98916 0.99746 1.01586 1.01751 1.02763 1.03084 1.03862 1.04170 1.04391 1.04596 1.05923 1.06429 1.07035 1.07689 1.08115 1.08650 1.08930 1.09547 1.10115 1.10637 1.10765 1.11646 1.12904 1.13636 1.14002 1.14405 1.15871 1.17092 1.17955 1.18052 1.19207 1.20646 1.21811 1.22924 1.23695 1.25930 1.26255 1.26536 1.28437 1.29727 1.29929 1.31953 1.33271 1.34015 1.34278 1.35654 1.36506 1.37143 1.37810 1.39518 1.39914 1.40608 1.40804 1.42326 1.42584 1.43442 1.43763 1.44744 1.44975 1.46007 1.46190 1.46619 1.47403 1.47936 1.48434 1.49022 1.49286 1.49573 1.50414 1.50847 1.52228 1.52436 1.52736 1.53250 1.53596 1.54963 1.55420 1.55810 1.56156 1.57092 1.57282 1.57612 1.57902 1.58081 1.58666 1.59068 1.59706 1.61168 1.61843 1.62204 1.62492 1.64083 1.64747 1.65481 1.66502 1.67635 1.68156 1.68389 1.70384 1.70775 1.71187 1.71747 1.72191 1.72903 1.73351 1.73804 1.74324 1.74640 1.75314 1.75594 1.76492 1.76941 1.77368 1.77752 1.78489 1.79174 1.79883 1.80826 1.81584 1.81722 1.82613 1.83276 1.84312 1.84910 1.86543 1.87396 1.88665 1.89249 1.90238 1.91506 1.92036 1.92941 1.93332 1.94306 1.94413 1.94980 1.95672 1.96375 1.96932 1.97520 1.98196 1.99087 1.99468 1.99963 2.01218 2.02492 2.02761 2.03782 2.04254 2.04619 2.05716 2.06696 2.08319 2.09631 2.11268 2.11729 2.12121 2.13070 2.13516 2.14778 2.15167 2.15885 2.16578 2.17257 2.18361 2.19232 2.21178 2.21803 2.23367 2.23819 2.25285 2.25728 2.27963 2.28337 2.30609 2.33870 2.34543 2.35996 2.37547 2.40495 2.40995 2.41338 2.41832 2.42888 2.44377 2.45034 2.46593 2.47007 2.48681 2.50006 2.50796 2.51074 2.52131 2.52960 2.55705 2.56166 2.56478 2.57142 2.57780 2.59198 2.60500 2.62154 2.63221 2.63716 2.64087 2.65084 2.65457 2.67559 2.67785 2.69474 2.70361 2.70863 2.71476 2.72378 2.73129 2.73404 2.73810 2.74699 2.75681 2.75930 2.76596 2.78995 2.79611 2.79753 2.80167 2.82096 2.82279 2.82567 2.83087 2.83340 2.84215 2.85123 2.85517 2.86100 2.87007 2.88201 2.88645 2.89305 2.90387 2.91321 2.92089 2.92959 2.96324 2.96923 2.97580 2.99378 2.99437 3.00599 3.01870 3.03158 3.03254 3.04096 3.05549 3.06758 3.07922 3.08387 3.09334 3.11436 3.12983 3.14062 3.15380 3.16909 3.17848 3.19981 3.20405 3.21715 3.22548 3.24077 3.24271 3.27249 3.31768 3.35170 3.36464 3.36720 3.38728 3.39504 3.40790 3.42353 3.44781 3.50553 3.52478 3.55826 3.57577 3.58514 3.58968 3.61221 3.61583 3.65471 3.67294 3.69782 3.71468 3.74538 3.75416 3.76462 3.77608 3.78028 3.78667 3.79218 3.79439 3.81145 3.81725 3.83574 3.85345 3.85788 3.86482 3.91167 3.92159 3.95921 3.99777 4.01876 4.02457 4.03647 4.03927 4.05030 4.05824 4.09712 4.10419 4.11120 4.12826 4.14203 4.15326 4.16319 4.17467 4.18778 4.20224 4.30349 4.33707 4.38962 4.39399 4.46562 4.70114 4.73978 4.78524 4.84547 4.85634 4.91283 4.92842 5.05524 5.11135 5.15907 5.20218 5.24695 5.40824 5.48078 5.50583 5.64218 5.76559 5.83691 5.89055 6.33033 6.35482 6.36826 6.39712 6.40212 6.42385 6.46958 6.72512 6.74032 23.50920 23.63469 23.66427 23.84477 23.88112 23.90952 23.93158 23.93894 23.94862 23.95541 23.97122 23.98437 24.00998 24.02133 24.06554 24.08389 24.09095 24.10023 24.17646 24.18988 35.59137 35.59911 49.91702 49.94310 49.97875 50.03863 66.75528 66.77365 66.81671 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 F F F O O O O N N 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 -0.128388 -0.086823 -0.130843 0.171218 -0.041550 0.195632 -0.277540 -0.342944 -0.316622 0.759371 0.306223 -0.385177 0.270765 -0.291337 -0.510294 -0.399385 -0.277106 0.432922 -0.264543 0.161081 -0.312267 -0.318976 0.027204 -0.395950 0.737437 -0.766205 -0.730630 -0.229121 -0.320359 0.189030 0.228531 0.153766 0.201414 0.157886 0.173568 0.161549 0.161192 0.173941 0.169270 0.194828 0.195321 0.194294 0.184305 0.184377 0.189393 0.179445 0.182238 0.189856 -0.00000 2.11158149e-01 -2.08616008e+00 1.55037610e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5367 -5.3025 0.3941 5.3441 -175.2971 -140.3582 -160.1544 -7.8424 1.3626 -1.2360 -16.6938 18.2450 -1.5512 -7.8424 1.3626 -1.2360 68.1401 -21.9482 20.9758 -21.2283 -126.1327 15.5407 -12.4970 23.7375 -7.3573 11.8475 -8659.5233 -3500.3502 -1533.7062 230.5292 -67.3671 123.5498 18.2432 83.5225 -34.2770 -1855.3848 -1663.2152 -896.2463 -54.8347 -28.4809 29.2031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-BELVIS24 APULGAR Optimization trifloxystrobin CONF2 octanol EM64L-G16RevC.01 138 C1[X(C20H19F3N2O4)] 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 0 389.2202095999997 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Optimization trifloxystrobin CONF2 octanol 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 19 19 19 16 16 16 16 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/trifloxystrobin/octanol/CONF2/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 1 2 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 17 17 18 19 19 20 21 21 22 23 23 24 26 26 26 28 28 28 29 29 29 25 25 25 8 12 27 28 9 29 27 18 20 11 12 14 17 20 30 31 16 18 19 21 32 16 23 25 33 22 34 26 24 35 27 22 36 37 24 38 39 40 41 42 43 44 45 46 47 48 1.3531 1.3656 1.3562 1.4026 1.4341 1.3329 1.4474 1.3749 1.4386 1.216 1.2836 1.2846 1.4061 1.5143 1.3981 1.4008 1.4889 1.0935 1.0926 1.4017 1.4856 1.4007 1.3921 1.0853 1.3899 1.3973 1.5003 1.0813 1.3905 1.0836 1.5021 1.3939 1.0832 1.499 1.3938 1.0845 1.0842 1.3908 1.0831 1.0838 1.0912 1.087 1.0958 1.0879 1.0911 1.0913 1.0931 1.0921 1.0895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 27 9 4 6 11 11 12 10 10 17 4 4 4 10 10 30 16 16 18 10 10 21 16 16 23 13 13 15 11 11 22 8 8 13 13 13 24 9 9 11 14 14 22 17 17 21 15 15 24 19 19 23 1 1 1 2 2 3 18 18 18 40 40 41 5 5 7 5 5 5 43 43 44 6 6 6 46 46 47 4 5 6 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 12 28 29 18 20 12 14 14 17 20 20 10 30 31 30 31 31 18 19 19 21 32 32 23 25 25 15 33 33 22 34 34 13 26 26 24 35 35 11 27 27 22 36 36 21 37 37 24 38 38 23 39 39 2 3 15 3 15 15 40 41 42 41 42 42 7 20 20 43 44 45 44 45 45 46 47 48 47 48 48 109.4416 116.2665 109.9911 113.105 113.6492 123.5852 118.6948 117.6995 119.6569 122.6224 117.7197 114.6269 109.4736 103.6049 109.991 110.2622 108.5853 120.1473 118.8795 120.9456 121.3664 119.0092 119.6239 121.0945 119.348 119.4493 119.9743 119.5811 120.4293 120.9636 119.066 119.9692 114.8835 125.4234 119.6928 120.687 120.0905 119.2195 125.8304 116.0734 118.0788 119.7798 119.8977 120.319 119.5262 119.9495 120.5224 118.9885 120.4631 120.5481 120.371 119.8196 119.8094 106.0812 106.8057 112.9533 105.9347 111.9701 112.5836 110.5152 111.3446 109.7088 109.1 107.8119 108.265 123.9175 114.0076 122.0743 105.1679 110.361 110.1285 110.5438 110.5411 110.0075 110.3465 110.6173 105.1481 110.4199 110.1454 110.0454 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 8 8 8 28 28 27 27 27 29 9 9 9 4 4 6 6 12 12 14 14 11 11 11 14 14 14 11 11 12 12 10 10 20 20 10 10 17 17 18 18 19 19 16 16 19 19 16 16 18 18 10 10 32 32 23 23 25 25 16 16 25 25 16 16 16 23 23 23 11 11 34 34 8 8 8 13 13 13 13 13 35 35 9 9 11 11 14 14 36 36 15 15 38 38 4 4 4 4 5 5 5 5 5 6 6 6 6 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 8 12 12 12 27 27 28 28 28 9 29 29 29 18 18 20 20 11 11 11 11 12 12 12 12 12 12 14 14 14 14 17 17 17 17 20 20 20 20 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 16 16 16 16 23 23 23 23 25 25 25 25 25 25 22 22 22 22 26 26 26 26 26 26 24 24 24 24 27 27 27 27 22 22 22 22 24 24 24 24 18 10 30 31 7 20 43 44 45 20 46 47 48 13 26 11 27 17 20 17 20 4 30 31 4 30 31 21 32 21 32 22 34 22 34 9 27 9 27 15 33 15 33 8 26 8 26 24 35 24 35 22 36 22 36 13 33 13 33 24 38 24 38 1 2 3 1 2 3 21 37 21 37 40 41 42 40 41 42 23 39 23 39 5 7 5 7 17 37 17 37 19 39 19 39 173.915 -63.1296 60.9949 176.6778 1.0472 -178.6792 179.5028 -61.2598 60.3886 -179.076 -62.4205 60.0656 178.8329 -176.8739 2.9189 -2.8775 178.6776 -178.1838 2.1704 0.1268 -179.519 -30.7939 -154.6431 85.6331 150.8798 27.0306 -92.6933 -0.9641 178.78 177.4464 -2.8095 0.8291 -179.5555 -179.5079 0.1075 119.5478 -62.0354 -60.1044 118.3123 178.7576 0.1773 0.6516 -177.9287 28.4781 -151.3275 -153.4556 26.7388 -0.8389 179.7947 -178.9293 1.7043 0.8484 -179.8309 -178.8941 0.4266 -0.3413 178.2269 -176.5379 2.0302 0.1997 -179.5777 176.3925 -3.3848 -28.2325 91.4523 -149.3111 155.5075 -84.8077 34.4289 -0.9539 179.5433 179.4341 -0.0686 -143.1094 -21.6879 98.1415 36.6742 158.0957 -82.0749 0.7113 -179.3968 -179.9169 -0.025 -9.9199 170.348 171.5091 -8.223 0.1187 179.6186 -179.1991 0.3008 -0.3809 179.7272 179.3962 -0.4957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00118 0.00360 0.00376 0.00419 0.00618 0.00732 0.01294 0.01504 0.01623 0.01636 0.01726 0.01742 0.01858 0.01960 0.01988 0.02103 0.02167 0.02177 0.02201 0.02361 0.02429 0.02483 0.02617 0.02685 0.02723 0.02835 0.02860 0.02946 0.03905 0.04356 0.05203 0.05466 0.05654 0.05761 0.06207 0.07109 0.08211 0.08284 0.08324 0.08343 0.08635 0.10358 0.10921 0.11195 0.11228 0.11842 0.11953 0.12106 0.12223 0.12251 0.12375 0.12524 0.12584 0.12688 0.12807 0.13927 0.14185 0.15231 0.17643 0.17760 0.18370 0.18492 0.18504 0.18592 0.18740 0.18919 0.19025 0.19136 0.19248 0.19341 0.19537 0.19722 0.20099 0.20336 0.20771 0.23117 0.23357 0.23395 0.23961 0.24041 0.24534 0.24662 0.25467 0.26370 0.26811 0.27784 0.28239 0.29863 0.30227 0.30949 0.32381 0.32932 0.33021 0.33157 0.33332 0.33405 0.33500 0.33766 0.33854 0.34191 0.34243 0.34381 0.34540 0.34787 0.35129 0.35255 0.35508 0.35615 0.35715 0.35755 0.35835 0.35907 0.36019 0.36533 0.36768 0.36782 0.38633 0.39477 0.41321 0.41800 0.42148 0.43270 0.44152 0.45639 0.46267 0.46299 0.46655 0.46707 0.47689 0.49269 0.49914 0.50201 0.50586 0.71801 0.72561 0.81443 0.95359 Angle between quadratic step and forces= 74.16 degrees. 1 2 0.00125796 0.00000044 0.00000022 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 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 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 2.55692 2.58063 2.56278 2.65047 2.71012 2.51877 2.73522 2.59817 2.71859 2.29792 2.42558 2.42755 2.65713 2.86159 2.64195 2.64713 2.81366 2.06644 2.06464 2.64880 2.80746 2.64693 2.63068 2.05086 2.62661 2.64044 2.83511 2.04340 2.62770 2.04769 2.83855 2.63405 2.04696 2.83271 2.63392 2.04933 2.04880 2.62814 2.04674 2.04802 2.06203 2.05409 2.07073 2.05586 2.06187 2.06220 2.06567 2.06382 2.05888 1.91012 2.02923 1.91971 1.97405 1.98355 2.15697 2.07161 2.05424 2.08841 2.14017 2.05460 2.00062 1.91068 1.80825 1.91971 1.92444 1.89517 2.09697 2.07484 2.11090 2.11824 2.07710 2.08783 2.11350 2.08302 2.08478 2.09395 2.08708 2.10189 2.11121 2.07809 2.09386 2.00510 2.18905 2.08903 2.10639 2.09597 2.08077 2.19615 2.02586 2.06086 2.09055 2.09261 2.09996 2.08613 2.09351 2.10351 2.07674 2.10248 2.10396 2.10087 2.09125 2.09107 1.85147 1.86411 1.97141 1.84891 1.95425 1.96495 1.92885 1.94333 1.91478 1.90415 1.88167 1.88958 2.16277 1.98981 2.13060 1.83553 1.92616 1.92211 1.92935 1.92931 1.91999 1.92591 1.93064 1.83518 1.92719 1.92240 1.92065 3.03539 -1.10182 1.06456 3.08361 0.01828 -3.11854 3.13291 -1.06918 1.05398 -3.12547 -1.08944 1.04834 3.12122 -3.08703 0.05094 -0.05022 3.11851 -3.10989 0.03788 0.00221 -3.13320 -0.53745 -2.69903 1.49458 2.63335 0.47177 -1.61780 -0.01683 3.12030 3.09702 -0.04904 0.01447 -3.13383 -3.13300 0.00188 2.08650 -1.08272 -1.04902 2.06494 3.11991 0.00309 0.01137 -3.10544 0.49704 -2.64116 -2.67831 0.46668 -0.01464 3.13801 -3.12290 0.02975 0.01481 -3.13864 -3.12229 0.00745 -0.00596 3.11065 -3.08117 0.03543 0.00348 -3.13422 3.07863 -0.05908 -0.49275 1.59614 -2.60597 2.71412 -1.48017 0.60090 -0.01665 3.13362 3.13172 -0.00120 -2.49773 -0.37853 1.71289 0.64009 2.75929 -1.43248 0.01241 -3.13106 -3.14014 -0.00044 -0.17313 2.97313 2.99340 -0.14352 0.00207 3.13494 -3.12761 0.00525 -0.00665 3.13683 3.13106 -0.00865 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 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-0.05916 -0.49280 1.59607 -2.60604 2.71418 -1.48014 0.60094 -0.01666 3.13361 3.13173 -0.00119 -2.49697 -0.37779 1.71365 0.64062 2.75980 -1.43194 0.01247 -3.13109 -3.14005 -0.00042 -0.17353 2.97278 2.99301 -0.14387 0.00208 3.13495 -3.12761 0.00526 -0.00672 3.13683 3.13094 -0.00869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.004965 0.001258 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.400968e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 781 A 752 A 752 1196 781 106 106 2948.2821755928 48 48 48 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 -0.0585342739 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.172401 0.000000 2.175101 2.172780 0.000000 6.115907 7.025467 7.601990 0.000000 8.098516 8.195116 9.455482 3.450087 0.000000 4.609597 4.443457 6.042520 3.991686 3.984717 0.000000 8.246749 8.815429 9.968194 3.255834 2.250339 4.600913 0.000000 4.873527 5.777506 6.232226 1.402569 4.205311 3.478813 4.385209 0.000000 5.785834 5.726473 7.199566 3.392275 2.614734 1.374894 3.475330 3.323436 0.000000 5.670015 6.823737 7.629810 2.481882 4.409786 3.758289 3.206148 2.899893 3.563336 0.000000 5.649449 6.383482 7.562836 2.966243 3.727107 2.708933 2.864474 3.250415 2.471117 1.406092 0.000000 6.241417 7.443356 7.991489 1.434135 4.203549 4.468174 3.170086 2.315807 4.015094 1.514289 2.574072 0.000000 4.163985 4.444710 4.758762 3.605526 5.346307 3.678638 6.253137 2.336545 3.972114 4.956707 4.914302 4.644633 0.000000 5.696313 7.129790 7.785518 3.698485 5.766086 4.694024 4.337481 3.938294 4.761688 1.398062 2.412345 2.493155 5.872810 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0.2463956 0.1214762 0.0998950 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= 752 RedAO= T EigKep= 1.23D-06 NBF= 752 NBsUse= 746 1.00D-06 EigRej= 9.33D-07 NBFU= 746 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= 772 771 771 771 772 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1483.88687915587 -1483.88687916 1 1.478295481770e+03 -9.375082493162e+03 3.464671490460e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773632736 LenY= 3773021994 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 14872 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 6.78D-14 1.00D-09 XBig12= 3.12D+02 9.20D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 6.78D-14 1.00D-09 XBig12= 7.01D+01 1.29D+00. 144 vectors produced by pass 2 Test12= 6.78D-14 1.00D-09 XBig12= 8.00D-01 8.10D-02. 144 vectors produced by pass 3 Test12= 6.78D-14 1.00D-09 XBig12= 4.97D-03 4.71D-03. 144 vectors produced by pass 4 Test12= 6.78D-14 1.00D-09 XBig12= 1.35D-05 2.67D-04. 133 vectors produced by pass 5 Test12= 6.78D-14 1.00D-09 XBig12= 2.31D-08 9.56D-06. 58 vectors produced by pass 6 Test12= 6.78D-14 1.00D-09 XBig12= 3.30D-11 2.76D-07. 3 vectors produced by pass 7 Test12= 6.78D-14 1.00D-09 XBig12= 4.40D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 914 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 369.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.238 -16.796 405.507 48.331 -12.385 308.251 430.396 -18.219 447.929 61.372 -15.854 357.595 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT204028.800S 2022-05-15T09:51:58.000 -24.72070 -24.72036 -24.71628 -19.18442 -19.17923 -19.17529 -19.12631 -14.38626 -14.36360 -10.43632 -10.31952 -10.23613 -10.22728 -10.22645 -10.22159 -10.21384 -10.20909 -10.20250 -10.19766 -10.19497 -10.19446 -10.19387 -10.19127 -10.18848 -10.18168 -10.17917 -10.17763 -10.17662 -10.16783 -1.32368 -1.23818 -1.23277 -1.12478 -1.11287 -1.09810 -1.03489 -0.90836 -0.90305 -0.87715 -0.86283 -0.80058 -0.77997 -0.76583 -0.76306 -0.74831 -0.73439 -0.71138 -0.69965 -0.68496 -0.64864 -0.63819 -0.63799 -0.60893 -0.60846 -0.60282 -0.59751 -0.58436 -0.56305 -0.54847 -0.53981 -0.52569 -0.51613 -0.50642 -0.49835 -0.49363 -0.49183 -0.48382 -0.48194 -0.48077 -0.47809 -0.47044 -0.46632 -0.45876 -0.45179 -0.44597 -0.44468 -0.43857 -0.43715 -0.42833 -0.42538 -0.42311 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5.48078 5.50583 5.64218 5.76559 5.83691 5.89055 6.33033 6.35482 6.36826 6.39712 6.40212 6.42385 6.46958 6.72512 6.74032 23.50920 23.63469 23.66427 23.84477 23.88112 23.90952 23.93158 23.93894 23.94862 23.95541 23.97122 23.98437 24.00998 24.02133 24.06554 24.08389 24.09095 24.10023 24.17646 24.18988 35.59137 35.59911 49.91702 49.94310 49.97875 50.03863 66.75528 66.77365 66.81671 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 F F F O O O O N N 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 -0.128388 -0.086823 -0.130843 0.171218 -0.041550 0.195632 -0.277540 -0.342944 -0.316622 0.759371 0.306223 -0.385177 0.270765 -0.291338 -0.510293 -0.399385 -0.277106 0.432923 -0.264543 0.161081 -0.312267 -0.318976 0.027205 -0.395950 0.737437 -0.766205 -0.730630 -0.229121 -0.320359 0.189030 0.228531 0.153766 0.201414 0.157886 0.173568 0.161549 0.161192 0.173941 0.169270 0.194828 0.195321 0.194294 0.184305 0.184377 0.189393 0.179445 0.182238 0.189856 -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 29 F F F O O O O N N C C C C C C C C C C C C C C C C C C C C -0.128388 -0.086823 -0.130843 0.171218 -0.041550 0.195632 -0.277540 -0.342944 -0.316622 0.759371 0.306223 0.032384 0.270765 -0.137571 -0.510293 -0.197971 -0.119220 0.432923 -0.090975 0.161081 -0.150718 -0.157784 0.201146 -0.226680 0.737437 -0.181762 -0.730630 0.328955 0.231179 0.00000 2.11158836e-01 -2.08616017e+00 1.55038047e-01 3.95237627e+02 -1.67959194e+01 4.05507372e+02 4.83308630e+01 -1.23848563e+01 3.08251389e+02 -0.0008 -0.0004 0.0003 4.4211 7.0895 9.2651 16.0907 23.0182 23.3709 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9105 22.8324 22.9802 26.8497 47.9357 63.0468 74.6193 80.7067 84.9053 97.4419 110.7673 119.1701 130.7422 141.9170 144.7488 149.9932 170.2513 178.6746 185.7714 197.7316 235.6225 256.9255 274.2987 288.1091 299.5398 307.5267 323.3582 327.1387 343.3357 355.1195 367.5190 374.9347 404.6838 426.3997 436.6124 456.6760 473.6353 496.7322 511.0422 517.3623 556.8760 575.1388 596.2665 619.2678 636.9305 653.0885 662.6900 679.6501 709.8797 715.2801 749.6379 757.7651 764.6460 796.7700 804.3023 818.4009 834.8171 854.5377 885.5640 906.3620 926.5477 941.4716 944.5016 966.9651 977.5427 1008.3143 1011.2910 1013.0313 1014.6038 1023.2682 1032.0863 1041.9183 1045.3914 1056.6899 1069.4848 1075.9221 1091.3560 1096.9250 1116.9157 1130.1663 1144.0485 1168.1970 1169.1949 1187.7638 1204.3378 1204.4223 1213.2730 1217.3510 1230.4784 1278.6114 1288.0031 1306.0685 1321.6155 1323.2597 1340.7965 1347.1744 1354.0433 1401.5424 1403.2102 1460.6820 1463.7401 1467.3424 1468.1331 1469.7292 1472.1617 1475.1352 1475.4991 1481.4806 1483.9060 1485.5980 1516.6523 1517.7563 1608.5219 1623.4709 1639.4824 1641.8201 1649.5675 1677.2872 1714.4713 3032.3453 3034.0776 3046.2445 3050.9611 3097.8910 3101.5807 3109.4952 3130.4894 3147.3152 3162.1500 3163.1719 3164.9056 3173.0989 3181.2707 3183.7220 3194.1575 3195.7527 3202.9044 3217.1296 7.3340 7.1655 7.0708 7.1799 4.6676 5.5487 5.8330 4.4581 2.9789 2.5265 2.3218 4.0230 2.0357 3.6925 2.6498 3.9501 1.7251 2.0319 1.6326 4.6706 5.1383 5.5214 4.7482 5.8835 4.4036 3.9374 6.0593 4.7560 5.3213 5.8570 5.0436 4.5586 5.3463 8.0093 4.1692 3.6828 4.9553 6.2638 5.1286 4.1548 4.6955 8.9213 6.8886 6.3092 5.9680 6.6698 6.1184 7.0536 1.9238 5.2020 1.9445 4.3174 2.8883 5.4468 4.9956 1.5828 5.0730 4.9762 1.4663 4.2532 5.8536 1.5288 1.4045 2.9223 1.9668 1.3222 1.3457 2.9963 3.1967 3.0079 7.7730 4.8363 4.4290 1.8194 3.5308 4.8573 4.0063 5.0170 1.9231 2.0697 1.7871 1.2656 1.2749 1.1080 1.5601 1.2054 1.8564 1.9377 2.9657 2.0765 1.9738 1.5505 4.2665 2.6064 3.8677 3.7441 1.9848 1.2529 1.3334 1.4385 1.1805 1.1652 1.4500 1.1374 1.3995 1.6424 1.0439 1.0564 1.1386 1.0505 2.4127 2.4479 6.1906 5.3388 5.6951 5.9148 11.7864 8.8913 11.3869 1.0306 1.0475 1.0608 1.0297 1.1045 1.0919 1.1081 1.1086 1.1050 1.0877 1.1069 1.0981 1.0894 1.0882 1.0934 1.0976 1.0916 1.0969 1.0917 0.0010 0.0022 0.0022 0.0030 0.0063 0.0130 0.0191 0.0171 0.0127 0.0141 0.0168 0.0337 0.0205 0.0438 0.0327 0.0524 0.0295 0.0382 0.0332 0.1076 0.1681 0.2147 0.2105 0.2877 0.2328 0.2194 0.3733 0.2999 0.3696 0.4352 0.4014 0.3776 0.5159 0.8580 0.4683 0.4525 0.6550 0.9106 0.7892 0.6552 0.8579 1.7387 1.4430 1.4256 1.4265 1.6761 1.5831 1.9197 0.5712 1.5681 0.6438 1.4606 0.9950 2.0373 1.9041 0.6246 2.0830 2.1410 0.6775 2.0586 2.9608 0.7984 0.7382 1.6099 1.1073 0.7920 0.8109 1.8117 1.9389 1.8556 4.8783 3.0934 2.8517 1.1969 2.3794 3.3129 2.8115 3.5567 1.4135 1.5576 1.3781 1.0176 1.0269 0.9210 1.3332 1.0303 1.6101 1.6918 2.6456 2.0001 1.9292 1.5583 4.3906 2.6889 4.0967 4.0036 2.1441 1.4500 1.5468 1.8083 1.4902 1.4782 1.8414 1.4475 1.7870 2.1057 1.3391 1.3660 1.4772 1.3660 3.2699 3.3224 9.4370 8.2905 9.0192 9.3937 18.8961 14.7378 19.7204 5.5835 5.6815 5.8000 5.6474 6.2451 6.1885 6.3128 6.4008 6.4487 6.4081 6.5255 6.4806 6.4623 6.4885 6.5299 6.5981 6.5686 6.6301 6.6572 0.8183 0.2512 0.1474 0.1247 3.0074 3.2957 1.3875 1.1668 0.6255 5.0721 1.2341 1.0440 2.3354 0.2618 1.9730 0.9741 3.6412 2.4820 0.1364 1.1111 24.8376 4.4517 1.9803 1.7154 5.4918 7.1659 5.8240 6.4624 1.9864 5.8022 20.1227 31.8799 16.3602 9.4568 0.5233 7.9466 0.8272 8.9114 15.0427 7.4941 4.9129 0.4057 30.3855 7.8859 21.1172 17.1554 5.9476 26.3800 55.0450 7.3715 49.4790 22.2204 67.3172 27.2714 19.8801 70.2011 75.0629 1.6325 1.2534 120.2660 6.8470 44.4201 11.6694 63.3355 90.6921 1.7527 1.5876 29.4914 22.9590 64.7994 510.4852 226.5054 218.8004 2.6349 207.9760 344.3896 102.8831 289.2412 7.2266 25.9472 51.7780 1.9610 0.6173 1.4823 20.8573 1.0533 16.6276 4.3450 356.6616 208.7000 400.6756 17.5759 9.2118 12.2755 157.9348 84.0757 1.1255 35.9202 23.4866 5.3129 2.5837 22.8295 14.6829 28.9172 15.4914 19.5421 18.7668 18.5741 12.1408 28.6963 11.1738 10.2616 0.6616 3.9396 7.5697 1.4068 45.4260 28.8818 604.8496 76.2649 13.1071 65.4071 33.4880 10.6883 11.0684 40.8442 21.2197 9.9567 5.8187 13.4221 2.3103 7.7097 4.4558 21.3364 14.4116 3.6813 6.8118 2.3088 -0.07 -0.03 0.16 -0.13 -0.14 0.13 -0.06 -0.02 0.18 -0.04 -0.01 -0.01 0.15 0.01 0.06 0.10 0.11 -0.06 0.06 -0.03 0.08 -0.04 -0.01 -0.04 0.11 0.08 -0.01 -0.03 0.00 -0.04 0.03 0.03 -0.03 -0.05 -0.01 -0.02 -0.03 -0.02 -0.08 -0.08 -0.00 -0.07 -0.05 -0.04 0.02 -0.05 -0.03 -0.00 0.04 0.05 -0.06 -0.03 -0.02 -0.07 -0.02 -0.01 -0.15 0.08 0.04 -0.00 -0.07 0.02 -0.09 -0.01 0.04 -0.09 -0.04 -0.03 -0.06 -0.02 -0.02 -0.14 -0.08 -0.06 0.12 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/trifloxystrobin/oct #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction trifloxystrobin CONF2 octanol 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 19 19 19 16 16 16 16 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 781 A 752 A 752 1196 781 106 106 2948.2821755928 48 48 48 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 -0.0585342739 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.172401 0.000000 2.175101 2.172780 0.000000 6.115907 7.025467 7.601990 0.000000 8.098516 8.195116 9.455482 3.450087 0.000000 4.609597 4.443457 6.042520 3.991686 3.984717 0.000000 8.246749 8.815429 9.968194 3.255834 2.250339 4.600913 0.000000 4.873527 5.777506 6.232226 1.402569 4.205311 3.478813 4.385209 0.000000 5.785834 5.726473 7.199566 3.392275 2.614734 1.374894 3.475330 3.323436 0.000000 5.670015 6.823737 7.629810 2.481882 4.409786 3.758289 3.206148 2.899893 3.563336 0.000000 5.649449 6.383482 7.562836 2.966243 3.727107 2.708933 2.864474 3.250415 2.471117 1.406092 0.000000 6.241417 7.443356 7.991489 1.434135 4.203549 4.468174 3.170086 2.315807 4.015094 1.514289 2.574072 0.000000 4.163985 4.444710 4.758762 3.605526 5.346307 3.678638 6.253137 2.336545 3.972114 4.956707 4.914302 4.644633 0.000000 5.696313 7.129790 7.785518 3.698485 5.766086 4.694024 4.337481 3.938294 4.761688 1.398062 2.412345 2.493155 5.872810 0.000000 2.380109 2.376704 2.377550 5.545268 7.258953 4.290454 7.985934 4.164296 5.220588 6.060862 5.932418 6.205142 2.417316 6.582930 0.000000 2.774885 3.224687 3.598275 4.161306 6.013955 3.369592 6.646047 2.791965 4.110821 4.799769 4.719612 4.859083 1.401684 5.466651 1.389945 0.000000 5.663691 6.281677 7.661316 4.344695 4.719620 2.949272 3.836582 4.446140 3.114724 2.426628 1.400800 3.842941 5.802993 2.770502 6.351964 5.330738 0.000000 5.091527 5.579783 6.070261 2.242244 4.138018 3.496397 4.941862 1.283563 3.305506 4.040105 4.081388 3.475559 1.485645 5.153185 3.777752 2.502704 5.216589 0.000000 4.974464 4.905876 4.975606 4.731103 6.148158 4.769363 7.346357 3.583611 5.009343 6.323386 6.251113 5.891186 1.400695 7.260198 2.772734 2.413114 7.135496 2.511816 0.000000 6.146928 6.486892 7.797974 2.761364 2.376841 2.226547 2.379409 3.122610 1.284606 2.539934 1.488922 3.046822 4.494007 3.800908 5.873978 4.628838 2.473748 3.532294 5.674056 0.000000 5.733611 7.058075 7.901452 4.876222 6.447300 4.846584 5.025929 4.978628 5.129199 2.432813 2.798220 3.792637 6.643926 1.392096 6.979391 6.016502 2.405526 6.097782 8.042686 4.285802 0.000000 5.719321 6.642250 7.841995 5.138912 6.005074 4.098428 4.817502 5.191143 4.449500 2.812165 2.429010 4.324264 6.614908 2.409986 6.872864 5.956875 1.390520 6.126653 7.988184 3.767131 1.393812 0.000000 3.628031 3.175751 2.805100 6.340810 7.875412 5.267072 8.872859 4.980244 6.057111 7.225995 7.085532 7.189879 2.811923 7.848939 1.397260 2.426993 7.594646 4.297343 2.416056 6.826711 8.325307 8.207703 0.000000 4.761174 4.392928 4.174727 5.989582 7.377789 5.462080 8.581671 4.736547 5.958876 7.327232 7.211870 7.044874 2.428507 8.132354 2.402094 2.789231 7.927034 3.792883 1.393878 6.732196 8.783440 8.690361 1.390753 0.000000 1.353065 1.365609 1.356167 6.458735 8.162611 4.690610 8.667583 5.122805 5.859038 6.431394 6.264522 6.861378 3.786569 6.691033 1.500278 2.495366 6.377414 4.995820 4.271389 6.462400 6.816639 6.665644 2.502889 3.774754 0.000000 6.500055 6.710878 7.322206 2.706152 3.488631 4.153552 4.795154 2.477670 3.530738 4.877945 4.771104 4.133959 2.583456 6.149854 4.958576 3.814910 5.979945 1.502094 3.008043 3.821500 7.130112 7.058636 5.202400 4.380313 6.265736 0.000000 7.537035 7.893012 9.127997 2.897077 1.332875 3.607577 1.216008 3.772975 2.364308 3.224912 2.562219 3.246731 5.336608 4.528428 7.071787 5.768494 3.597586 4.103571 6.378052 1.499008 5.180976 4.800871 7.893623 7.582284 7.812747 3.907665 0.000000 9.472140 9.608134 10.801423 4.299109 1.447416 5.431911 2.667723 5.269198 4.060685 5.420318 4.918605 4.989434 6.487427 6.734198 8.554174 7.294274 5.922655 5.189887 7.163604 3.713084 7.490859 7.138478 9.083789 8.450959 9.531510 4.281490 2.362014 0.000000 4.747506 3.925786 5.711333 5.041055 4.693346 1.438614 5.773953 4.340108 2.304856 5.158460 4.144236 5.735845 3.730538 6.078701 4.003994 3.446384 4.288698 3.957335 4.474400 3.473860 6.187488 5.382274 4.719515 4.921433 4.437885 4.445117 4.665630 6.091196 0.000000 6.123448 7.576972 7.835851 2.073196 5.233947 5.188148 4.223132 2.573402 4.920326 2.149665 3.422121 1.093516 4.800514 2.600679 6.210081 4.941548 4.555670 3.796021 6.008549 4.050579 3.981860 4.786137 7.187943 7.089928 6.826541 4.626749 4.333207 5.973814 6.403682 0.000000 7.321967 8.469717 9.074541 1.996890 4.069019 5.177084 2.669609 3.215270 4.492902 2.152368 3.061247 1.092560 5.533238 3.027615 7.238415 5.873101 4.301957 4.231273 6.708001 3.385118 4.276147 4.795303 8.174830 7.933574 7.930748 4.576141 3.108913 4.570437 6.458742 1.775112 0.000000 6.047052 7.696631 8.078664 3.977745 6.464502 5.601338 4.969835 4.238884 5.649532 2.145692 3.394146 2.657851 6.233741 1.085270 6.962675 5.872426 3.855648 5.514031 7.578536 4.680215 2.146935 3.391802 8.190732 8.449528 7.093969 6.539468 5.264439 7.325497 6.949955 2.337513 3.122076 0.000000 2.469120 3.323640 3.925630 3.787598 5.757048 2.870608 6.070936 2.518712 3.705718 3.919097 3.856765 4.215951 2.151837 4.479888 2.150264 1.081320 4.377373 2.703626 3.393563 4.030926 4.951991 4.907812 3.406242 3.870303 2.699422 4.113770 5.289100 7.085410 3.331630 4.324913 5.264611 4.947137 0.000000 6.001166 6.250808 7.872859 5.002011 4.701731 2.756094 4.157286 5.052270 2.957343 3.403611 2.147383 4.717195 6.115843 3.854052 6.574219 5.648263 1.083592 5.615832 7.364071 2.645924 3.389179 2.147807 7.755824 8.096050 6.566859 6.245982 3.758721 5.931886 3.901896 5.509996 5.129439 4.939155 4.784407 0.000000 6.033665 5.953341 6.030253 4.839738 6.026569 5.359386 7.383926 3.918951 5.343319 6.752841 6.703486 6.128534 2.157930 7.792992 3.855870 3.399082 7.706957 2.728809 1.083204 5.968556 8.677138 8.640145 3.390734 2.142503 5.354379 2.688838 6.433364 6.865640 5.082071 6.282382 6.816816 8.080313 4.294866 7.929811 0.000000 6.115234 7.583129 8.281813 5.807916 7.516838 5.827608 6.007017 5.868434 6.192857 3.410411 3.882632 4.641962 7.484464 2.149182 7.621198 6.762625 3.391770 7.019489 8.872402 5.370218 1.084458 2.155190 8.990511 9.539088 7.308262 8.115233 6.238043 8.525983 7.118996 4.647331 5.089437 2.469113 5.693341 4.290211 9.547711 0.000000 6.095534 6.882978 8.184364 6.198699 6.828361 4.691041 5.690352 6.189136 5.167865 3.896325 3.408475 5.408308 7.439728 3.396571 7.449108 6.669872 2.148085 7.064639 8.785326 4.621650 2.157106 1.084181 8.797850 9.387502 7.058798 8.002318 5.665881 7.964293 5.834503 5.847876 5.856433 4.292131 5.626955 2.473076 9.488422 2.491895 0.000000 3.967372 3.246385 2.524846 7.409181 8.893492 6.114611 9.908262 6.038655 6.994400 8.188217 8.025747 8.215759 3.894999 8.730788 2.158684 3.407125 8.430851 5.380365 3.400127 7.807315 9.119441 8.978212 1.083090 2.153712 2.710543 6.256504 8.917650 10.113657 5.446721 8.179268 9.218370 9.063440 4.299338 8.547621 4.286296 9.723182 9.488460 0.000000 5.718863 5.195363 4.837430 6.873294 8.104858 6.419991 9.447284 5.682563 6.850312 8.352717 8.230781 7.993458 3.407369 9.186631 3.386951 3.872985 8.966953 4.659705 2.149380 7.667165 9.861395 9.760960 2.146463 1.083766 4.646506 5.014891 8.429873 9.090698 5.764380 8.028865 8.839693 9.481639 4.954053 9.100554 2.461581 10.619311 10.454106 2.480029 0.000000 6.640956 6.492697 7.269662 3.640873 3.634170 4.059110 5.312286 3.279818 3.493382 5.576823 5.228776 5.034844 2.731466 6.864030 4.898635 3.932502 6.298587 2.143778 2.856214 4.112626 7.711922 7.466832 4.981335 4.099453 6.219560 1.091177 4.276659 4.469867 4.010226 5.595330 5.490938 7.358819 4.365940 6.388176 2.491461 8.722118 8.331891 5.976547 4.636394 0.000000 7.083634 7.364849 8.125456 2.331875 2.561096 4.180255 3.847579 2.670136 3.252713 4.489645 4.345955 3.706227 3.471479 5.837912 5.787222 4.545027 5.616563 2.150898 4.068445 3.291673 6.835603 6.743123 6.171998 5.430993 6.990229 1.086975 3.030514 3.252506 4.692303 4.376016 3.929424 6.265135 4.624313 5.884921 3.770467 7.852792 7.707419 7.234909 6.089783 1.774372 0.000000 7.089579 7.393692 7.743765 3.229995 4.304561 5.213179 5.523661 3.050447 4.619670 5.601874 5.686083 4.633908 3.026868 6.815045 5.419922 4.375617 6.947993 2.137100 3.110823 4.823925 7.899455 7.959053 5.476115 4.474915 6.813295 1.095782 4.768549 4.841948 5.459222 4.951228 5.005360 7.061193 4.797082 7.282356 2.494325 8.841347 8.935936 6.499895 4.951638 1.767177 1.768858 0.000000 9.868993 9.818630 11.020854 4.935679 2.025487 5.807756 3.720444 5.746187 4.464987 6.293234 5.733123 5.818172 6.621404 7.646474 8.721943 7.539839 6.717956 5.426831 7.102047 4.400976 8.402352 7.994010 9.098991 8.355748 9.783016 4.297357 3.229934 1.087917 6.229722 6.764756 5.487049 8.244675 7.473423 6.634934 6.690733 9.456645 8.798375 10.099408 8.888403 4.276023 3.389308 4.773697 0.000000 10.097128 10.224860 11.531100 5.040563 2.093909 5.891129 2.673655 6.069207 4.530400 5.751417 5.164668 5.501285 7.392304 6.974533 9.349493 8.088938 5.997946 6.108465 8.138966 4.074319 7.602623 7.171874 9.956004 9.399833 10.227854 5.309157 2.672194 1.091093 6.607803 6.524660 4.975312 7.611149 7.782649 5.930331 7.896735 8.607757 7.915959 10.974568 10.070265 5.475091 4.278900 5.913731 1.790852 0.000000 9.606049 9.950306 10.959839 3.950813 2.091170 5.910957 2.671730 5.081116 4.583605 5.290054 5.074869 4.594403 6.511624 6.568342 8.698785 7.387142 6.220302 5.108204 7.195588 4.052889 7.480077 7.329716 9.227133 8.544548 9.727016 4.205692 2.662679 1.091269 6.678013 5.483955 4.038521 7.013151 7.178751 6.409129 6.841395 8.476046 8.234897 10.286434 9.182002 4.623079 3.132492 4.582042 1.790968 1.787768 0.000000 5.723332 4.711911 6.630673 5.748451 4.727644 2.087589 5.940521 5.228448 2.594589 5.789287 4.611103 6.427681 4.720730 6.733235 5.032328 4.531846 4.606726 4.826357 5.358626 3.797138 6.737439 5.768911 5.648512 5.792860 5.396658 5.073926 4.826613 6.053846 1.093103 7.196821 7.034943 7.673391 4.409108 3.985852 5.856469 7.679914 6.110491 6.306859 6.544604 4.522008 5.187281 6.107939 6.118880 6.449126 6.788593 0.000000 4.928307 4.097109 5.621552 4.843222 4.599804 2.090175 5.957004 4.056594 2.579732 5.471540 4.621299 5.769277 3.042333 6.501296 3.648519 3.085960 5.037415 3.376448 3.566362 3.778753 6.811368 6.157882 4.112656 4.070900 4.417515 3.709977 4.790440 5.925679 1.092125 6.389431 6.493193 7.277068 3.289086 4.778893 4.088746 7.764816 6.719859 4.904196 4.849383 3.132895 4.131947 4.650666 5.931827 6.589709 6.450767 1.794616 0.000000 4.010159 2.950551 4.893822 5.651658 5.713204 2.018863 6.602902 4.774334 3.209863 5.528511 4.603756 6.223974 3.948828 6.250027 3.540401 3.298857 4.544364 4.475208 4.668040 4.237936 6.219305 5.425674 4.343959 4.844281 3.658995 5.198790 5.558599 7.130884 1.089511 6.768030 7.048686 7.093836 3.164965 4.187835 5.444339 7.047583 5.759664 4.929697 5.707782 4.811051 5.557833 6.154189 7.304253 7.635793 7.675350 1.789481 1.787588 0.000000 C20H19F3N2O4 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 0 389.2202095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;8;9;4;5;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4507,2.1131,-.3465;4.1227,1.2605,1.5352;5.4221,1.2049,-.2054;-1.7564,-.7849,-1.7221;-3.3842,-1.9936,1.0694;-.2084,.3017,1.7931;-4.4319,-.2757,.062;-.3703,-.6645,-1.5449;-1.3359,-.4678,1.6291;-2.1375,1.6019,-1.1585;-2.125,1.4136,.2348;-2.2932,.4725,-2.1551;1.6221,-1.6043,-.7659;-2.0353,2.9026,-1.6611;3.5498,-.2604,-.199;2.1916,-.3561,-.4787;-2.0142,2.5227,1.0832;.1659,-1.715,-1.0384;2.4406,-2.7409,-.751;-2.218,.0672,.8637;-1.9427,4.0021,-.8123;-1.9333,3.8119,.5684;4.3666,-1.394,-.1909;3.8022,-2.6334,-.4729;4.1298,1.0695,.183;-.5568,-2.9913,-.7142;-3.4578,-.7401,.6224;-4.5447,-2.8264,.8353;.7319,-.3786,2.6432;-1.8411,.7522,-3.1107;-3.3514,.2569,-2.3204;-2.0243,3.0521,-2.7359;1.564,.524,-.454;-1.9982,2.366,2.1553;2.0203,-3.7156,-.9668;-1.8672,5.0009,-1.2279;-1.8554,4.6592,1.2404;5.4224,-1.3084,.0351;4.4243,-3.5208,-.4747;-.1615,-3.4324,.2023;-1.6241,-2.8227,-.5962;-.4109,-3.7146,-1.5243;-4.2893,-3.7958,1.2578;-5.4191,-2.4086,1.3366;-4.7345,-2.9135,-.2358;.3049,-.5295,3.638;1.0244,-1.3353,2.2049;1.5944,.2846,2.7017; 0.2463956 0.1214762 0.0998950 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= 752 RedAO= T EigKep= 1.23D-06 NBF= 752 NBsUse= 746 1.00D-06 EigRej= 9.33D-07 NBFU= 746 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= 772 771 771 771 772 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1483.88687915595 -1483.88687916 1 1.478295480233e+03 -9.375082495126e+03 3.464671493962e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773632736 LenY= 3773021994 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. PT1562.900S 2022-05-15T09:53:41.000 -24.72070 -24.72036 -24.71628 -19.18442 -19.17923 -19.17529 -19.12631 -14.38626 -14.36360 -10.43632 -10.31952 -10.23613 -10.22728 -10.22645 -10.22159 -10.21384 -10.20909 -10.20250 -10.19766 -10.19497 -10.19446 -10.19387 -10.19127 -10.18848 -10.18168 -10.17917 -10.17763 -10.17662 -10.16783 -1.32368 -1.23818 -1.23277 -1.12478 -1.11287 -1.09810 -1.03489 -0.90836 -0.90305 -0.87715 -0.86283 -0.80058 -0.77997 -0.76583 -0.76306 -0.74831 -0.73439 -0.71138 -0.69965 -0.68496 -0.64864 -0.63819 -0.63799 -0.60893 -0.60846 -0.60282 -0.59751 -0.58436 -0.56305 -0.54847 -0.53981 -0.52569 -0.51613 -0.50642 -0.49835 -0.49363 -0.49183 -0.48382 -0.48194 -0.48077 -0.47809 -0.47044 -0.46632 -0.45876 -0.45179 -0.44597 -0.44468 -0.43857 -0.43715 -0.42833 -0.42538 -0.42311 -0.41921 -0.41807 -0.41371 -0.40684 -0.39460 -0.38932 -0.38725 -0.38118 -0.37306 -0.37070 -0.36610 -0.36508 -0.35943 -0.35691 -0.34908 -0.32030 -0.30935 -0.29802 -0.28974 -0.28907 -0.27792 -0.27634 -0.25679 -0.25350 -0.24403 -0.06926 -0.05728 -0.03839 -0.02387 -0.01993 0.00284 0.01249 0.01308 0.01419 0.02058 0.02698 0.02929 0.03239 0.03596 0.04039 0.04328 0.04544 0.04885 0.05235 0.05531 0.05668 0.06138 0.06313 0.06525 0.06549 0.07127 0.07668 0.08292 0.08583 0.08877 0.09108 0.09338 0.09787 0.10119 0.10338 0.10597 0.10703 0.11035 0.11316 0.11599 0.11847 0.12308 0.12354 0.12578 0.13216 0.13381 0.13613 0.13895 0.14132 0.14266 0.14716 0.14949 0.15176 0.15346 0.15559 0.15961 0.16043 0.16302 0.16868 0.17083 0.17129 0.17540 0.17652 0.18054 0.18164 0.18455 0.18781 0.18939 0.19060 0.19220 0.19423 0.19783 0.20009 0.20417 0.20675 0.20836 0.21041 0.21187 0.21470 0.21795 0.21873 0.22007 0.22374 0.22605 0.23020 0.23191 0.23653 0.23832 0.23915 0.24444 0.24533 0.24714 0.24809 0.25049 0.25559 0.25731 0.25925 0.26379 0.26563 0.26852 0.27129 0.27320 0.27714 0.28111 0.28249 0.28741 0.28966 0.29303 0.29675 0.29789 0.30121 0.30419 0.30624 0.31278 0.31454 0.31597 0.31920 0.32015 0.32336 0.32563 0.32936 0.33284 0.33578 0.33940 0.34182 0.34316 0.34680 0.35126 0.35236 0.35620 0.35951 0.36382 0.36482 0.37142 0.37371 0.37750 0.37944 0.38210 0.38755 0.38922 0.39541 0.39891 0.40174 0.40667 0.40862 0.41773 0.42210 0.42505 0.42871 0.43130 0.43768 0.44623 0.45324 0.45479 0.46326 0.46972 0.47628 0.48195 0.48922 0.49536 0.50088 0.50172 0.50664 0.50856 0.51011 0.51796 0.51956 0.52584 0.53181 0.54449 0.54621 0.55148 0.55402 0.55752 0.56174 0.56688 0.57158 0.57474 0.57706 0.58489 0.59043 0.59766 0.60177 0.60587 0.61023 0.61314 0.61849 0.62197 0.62684 0.63083 0.63884 0.64182 0.64502 0.64706 0.65771 0.66186 0.66640 0.67201 0.67701 0.67860 0.68209 0.68887 0.69215 0.70227 0.70685 0.70967 0.71256 0.71447 0.72557 0.72723 0.72916 0.73577 0.74259 0.74439 0.74851 0.75406 0.75824 0.75975 0.76442 0.76882 0.77534 0.77795 0.78191 0.78390 0.78939 0.79749 0.80168 0.80811 0.80828 0.81480 0.81842 0.83394 0.83457 0.83620 0.84035 0.84950 0.85455 0.86174 0.87196 0.87307 0.89399 0.89551 0.90576 0.92106 0.92266 0.93073 0.94104 0.94811 0.95390 0.95832 0.96378 0.97356 0.97957 0.98916 0.99746 1.01586 1.01751 1.02763 1.03084 1.03862 1.04170 1.04391 1.04596 1.05923 1.06429 1.07035 1.07689 1.08115 1.08650 1.08930 1.09547 1.10115 1.10637 1.10765 1.11646 1.12904 1.13636 1.14002 1.14405 1.15871 1.17092 1.17955 1.18052 1.19207 1.20646 1.21811 1.22924 1.23695 1.25930 1.26255 1.26536 1.28437 1.29727 1.29929 1.31953 1.33271 1.34015 1.34278 1.35654 1.36506 1.37143 1.37810 1.39518 1.39914 1.40608 1.40804 1.42326 1.42584 1.43442 1.43763 1.44744 1.44975 1.46007 1.46190 1.46619 1.47403 1.47936 1.48434 1.49022 1.49286 1.49573 1.50414 1.50847 1.52228 1.52436 1.52736 1.53250 1.53596 1.54963 1.55420 1.55810 1.56156 1.57092 1.57282 1.57612 1.57902 1.58081 1.58666 1.59068 1.59706 1.61168 1.61843 1.62204 1.62492 1.64083 1.64747 1.65481 1.66502 1.67635 1.68156 1.68389 1.70384 1.70775 1.71187 1.71747 1.72191 1.72903 1.73351 1.73804 1.74324 1.74640 1.75314 1.75594 1.76492 1.76941 1.77368 1.77752 1.78489 1.79174 1.79883 1.80826 1.81584 1.81722 1.82613 1.83276 1.84312 1.84910 1.86543 1.87396 1.88665 1.89249 1.90238 1.91506 1.92036 1.92941 1.93332 1.94306 1.94413 1.94980 1.95672 1.96375 1.96932 1.97520 1.98196 1.99087 1.99468 1.99963 2.01218 2.02492 2.02761 2.03782 2.04254 2.04619 2.05716 2.06696 2.08319 2.09631 2.11268 2.11729 2.12121 2.13070 2.13516 2.14778 2.15167 2.15885 2.16578 2.17257 2.18361 2.19232 2.21178 2.21803 2.23367 2.23819 2.25285 2.25728 2.27963 2.28337 2.30609 2.33870 2.34543 2.35996 2.37547 2.40495 2.40995 2.41338 2.41832 2.42888 2.44377 2.45034 2.46593 2.47007 2.48681 2.50006 2.50796 2.51074 2.52131 2.52960 2.55705 2.56166 2.56478 2.57142 2.57780 2.59198 2.60500 2.62154 2.63221 2.63716 2.64087 2.65084 2.65457 2.67559 2.67785 2.69474 2.70361 2.70863 2.71476 2.72378 2.73129 2.73404 2.73810 2.74699 2.75681 2.75930 2.76596 2.78995 2.79611 2.79753 2.80167 2.82096 2.82279 2.82567 2.83087 2.83340 2.84215 2.85123 2.85517 2.86100 2.87007 2.88201 2.88645 2.89305 2.90387 2.91321 2.92089 2.92959 2.96324 2.96923 2.97580 2.99378 2.99437 3.00599 3.01870 3.03158 3.03254 3.04096 3.05549 3.06758 3.07922 3.08387 3.09334 3.11436 3.12983 3.14062 3.15380 3.16909 3.17848 3.19981 3.20405 3.21715 3.22548 3.24077 3.24271 3.27249 3.31768 3.35170 3.36464 3.36720 3.38728 3.39504 3.40790 3.42353 3.44781 3.50553 3.52478 3.55826 3.57577 3.58514 3.58968 3.61221 3.61583 3.65471 3.67294 3.69782 3.71468 3.74538 3.75416 3.76462 3.77608 3.78028 3.78667 3.79218 3.79439 3.81145 3.81725 3.83574 3.85345 3.85788 3.86482 3.91167 3.92159 3.95921 3.99777 4.01876 4.02457 4.03647 4.03927 4.05030 4.05824 4.09712 4.10419 4.11120 4.12826 4.14203 4.15326 4.16319 4.17467 4.18778 4.20224 4.30349 4.33707 4.38962 4.39399 4.46562 4.70114 4.73978 4.78524 4.84547 4.85634 4.91283 4.92842 5.05524 5.11135 5.15907 5.20218 5.24695 5.40824 5.48078 5.50583 5.64218 5.76559 5.83691 5.89055 6.33033 6.35482 6.36826 6.39712 6.40212 6.42385 6.46958 6.72512 6.74032 23.50920 23.63469 23.66427 23.84477 23.88112 23.90952 23.93158 23.93894 23.94862 23.95541 23.97122 23.98437 24.00998 24.02133 24.06554 24.08389 24.09095 24.10023 24.17646 24.18988 35.59138 35.59911 49.91702 49.94310 49.97875 50.03863 66.75528 66.77365 66.81671 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 F F F O O O O N N 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 -0.128388 -0.086823 -0.130843 0.171218 -0.041550 0.195632 -0.277540 -0.342944 -0.316622 0.759371 0.306223 -0.385177 0.270765 -0.291338 -0.510294 -0.399385 -0.277106 0.432922 -0.264543 0.161081 -0.312267 -0.318976 0.027204 -0.395950 0.737437 -0.766206 -0.730630 -0.229121 -0.320359 0.189030 0.228531 0.153766 0.201414 0.157886 0.173568 0.161549 0.161192 0.173941 0.169270 0.194828 0.195321 0.194294 0.184305 0.184377 0.189393 0.179445 0.182238 0.189856 0.00000 0.5367 -5.3025 0.3941 5.3441 -175.2971 -140.3582 -160.1544 -7.8424 1.3626 -1.2360 -16.6938 18.2450 -1.5511 -7.8424 1.3626 -1.2360 68.1401 -21.9482 20.9758 -21.2283 -126.1327 15.5407 -12.4970 23.7375 -7.3573 11.8475 -8659.5233 -3500.3502 -1533.7062 230.5293 -67.3671 123.5498 18.2432 83.5225 -34.2770 -1855.3848 -1663.2152 -896.2464 -54.8347 -28.4809 29.2031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS24 APULGAR 2022-05-15T00:00:00.000 0 Wavefunction trifloxystrobin CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1483.8868792 RMSD=4.611e-09 Dipole=0.663517,1.3602787,-1.4594774 Quadrupole=-8.6770411,3.9696687,4.7073725,7.359241,-8.029566,-5.5061852 PG=C01 [X(C20H19F3N2O4)] 0 2.8932946125 -1.8431929023 2.0659638534 0 3.6941243832 -2.6113109312 0.198346766 0 5.0129282653 -1.6366502298 1.6237468077 0 -1.5116428172 2.0972245863 0.4930813852 0 -2.895064427 1.3869735915 -2.5866567593 0 -0.3225770021 -1.319075601 -1.1946890759 0 -4.2734343128 1.0130180555 -0.8476114223 0 -0.1908237266 1.6437937484 0.6236029575 0 -1.2480688659 -0.4533383443 -1.7278846928 0 -2.4237162099 0.0690747476 1.5951116245 0 -2.4016321731 -0.7318494575 0.4396350208 0 -2.3031370045 1.5783565571 1.5706044145 0 1.9417441979 1.4416720576 -0.309533168 0 -2.6001593592 -0.5486889901 2.8368097159 0 3.5111812941 -0.2509741938 0.4082621605 0 2.2145582857 0.2485420519 0.3736440103 0 -2.5580883325 -2.1191145579 0.554776767 0 0.5525990231 1.9646152715 -0.3723538586 0 2.9906522592 2.1035622748 -0.9604089306 0 -2.2089590408 -0.1674888096 -0.924646271 0 -2.772243007 -1.9260238185 2.9429583861 0 -2.752451187 -2.7166305158 1.7952381797 0 4.5579903195 0.413701531 -0.2357361726 0 4.2881280664 1.5961029346 -0.9163944577 0 3.7740612057 -1.568356891 1.0762668273 0 0.122757368 2.7954233214 -1.5476328555 0 -3.2337492354 0.7973799223 -1.4402595045 0 -3.8371297022 2.3511259549 -3.1138536771 0 0.7252697089 -1.567476467 -2.14858931 0 -1.9024242351 1.9368876087 2.5227919302 0 -3.2834986819 2.0337281293 1.41181124 0 -2.5980006437 0.0623657958 3.7337034119 0 1.4074644694 -0.2894452527 0.8515784456 0 -2.5322594287 -2.7279588566 -0.3412220922 0 2.8012776834 3.0252475536 -1.4970315468 0 -2.9099229377 -2.3800113576 3.9181453097 0 -2.8790881537 -3.7911568664 1.8645483609 0 5.5633206979 0.0116814657 -0.2078963194 0 5.0909024078 2.1249303913 -1.4168385551 0 0.5847665284 2.4277574034 -2.4652585181 0 -0.9578324699 2.7857874001 -1.6648839602 0 0.4433233523 3.8333057671 -1.4034942654 0 -3.383439135 2.7201398227 -4.0312175437 0 -4.7934553255 1.8705990328 -3.3260314963 0 -3.9785493844 3.1659972827 -2.4019171242 0 0.3196047953 -2.0494908603 -3.041882454 0 1.2318460932 -0.6371617394 -2.414357896 0 1.4182172223 -2.2384910822 -1.6420352414 Gaussian 16 15-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H19F3N2O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 389.2202095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;8;9;4;5;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8933,-1.8432,2.066;3.6941,-2.6113,.1983;5.0129,-1.6366,1.6237;-1.5116,2.0972,.4931;-2.8951,1.387,-2.5867;-.3226,-1.3191,-1.1947;-4.2734,1.013,-.8476;-.1908,1.6438,.6236;-1.2481,-.4533,-1.7279;-2.4237,.0691,1.5951;-2.4016,-.7318,.4396;-2.3031,1.5784,1.5706;1.9417,1.4417,-.3095;-2.6002,-.5487,2.8368;3.5112,-.251,.4083;2.2146,.2485,.3736;-2.5581,-2.1191,.5548;.5526,1.9646,-.3724;2.9907,2.1036,-.9604;-2.209,-.1675,-.9246;-2.7722,-1.926,2.943;-2.7525,-2.7166,1.7952;4.558,.4137,-.2357;4.2881,1.5961,-.9164;3.7741,-1.5684,1.0763;.1228,2.7954,-1.5476;-3.2337,.7974,-1.4403;-3.8371,2.3511,-3.1139;.7253,-1.5675,-2.1486;-1.9024,1.9369,2.5228;-3.2835,2.0337,1.4118;-2.598,.0624,3.7337;1.4075,-.2894,.8516;-2.5323,-2.728,-.3412;2.8013,3.0252,-1.497;-2.9099,-2.38,3.9181;-2.8791,-3.7912,1.8645;5.5633,.0117,-.2079;5.0909,2.1249,-1.4168;.5848,2.4278,-2.4653;-.9578,2.7858,-1.6649;.4433,3.8333,-1.4035;-3.3834,2.7201,-4.0312;-4.7935,1.8706,-3.326;-3.9785,3.166,-2.4019;.3196,-2.0495,-3.0419;1.2318,-.6372,-2.4144;1.4182,-2.2385,-1.642; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/trifloxystrobin/oct #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 trifloxystrobin CONF2 octanol 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 19 19 19 16 16 16 16 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 781 A 752 A 752 1196 781 106 106 2948.2821755928 48 48 48 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 -0.0585342739 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.172401 0.000000 2.175101 2.172780 0.000000 6.115907 7.025467 7.601990 0.000000 8.098516 8.195116 9.455482 3.450087 0.000000 4.609597 4.443457 6.042520 3.991686 3.984717 0.000000 8.246749 8.815429 9.968194 3.255834 2.250339 4.600913 0.000000 4.873527 5.777506 6.232226 1.402569 4.205311 3.478813 4.385209 0.000000 5.785834 5.726473 7.199566 3.392275 2.614734 1.374894 3.475330 3.323436 0.000000 5.670015 6.823737 7.629810 2.481882 4.409786 3.758289 3.206148 2.899893 3.563336 0.000000 5.649449 6.383482 7.562836 2.966243 3.727107 2.708933 2.864474 3.250415 2.471117 1.406092 0.000000 6.241417 7.443356 7.991489 1.434135 4.203549 4.468174 3.170086 2.315807 4.015094 1.514289 2.574072 0.000000 4.163985 4.444710 4.758762 3.605526 5.346307 3.678638 6.253137 2.336545 3.972114 4.956707 4.914302 4.644633 0.000000 5.696313 7.129790 7.785518 3.698485 5.766086 4.694024 4.337481 3.938294 4.761688 1.398062 2.412345 2.493155 5.872810 0.000000 2.380109 2.376704 2.377550 5.545268 7.258953 4.290454 7.985934 4.164296 5.220588 6.060862 5.932418 6.205142 2.417316 6.582930 0.000000 2.774885 3.224687 3.598275 4.161306 6.013955 3.369592 6.646047 2.791965 4.110821 4.799769 4.719612 4.859083 1.401684 5.466651 1.389945 0.000000 5.663691 6.281677 7.661316 4.344695 4.719620 2.949272 3.836582 4.446140 3.114724 2.426628 1.400800 3.842941 5.802993 2.770502 6.351964 5.330738 0.000000 5.091527 5.579783 6.070261 2.242244 4.138018 3.496397 4.941862 1.283563 3.305506 4.040105 4.081388 3.475559 1.485645 5.153185 3.777752 2.502704 5.216589 0.000000 4.974464 4.905876 4.975606 4.731103 6.148158 4.769363 7.346357 3.583611 5.009343 6.323386 6.251113 5.891186 1.400695 7.260198 2.772734 2.413114 7.135496 2.511816 0.000000 6.146928 6.486892 7.797974 2.761364 2.376841 2.226547 2.379409 3.122610 1.284606 2.539934 1.488922 3.046822 4.494007 3.800908 5.873978 4.628838 2.473748 3.532294 5.674056 0.000000 5.733611 7.058075 7.901452 4.876222 6.447300 4.846584 5.025929 4.978628 5.129199 2.432813 2.798220 3.792637 6.643926 1.392096 6.979391 6.016502 2.405526 6.097782 8.042686 4.285802 0.000000 5.719321 6.642250 7.841995 5.138912 6.005074 4.098428 4.817502 5.191143 4.449500 2.812165 2.429010 4.324264 6.614908 2.409986 6.872864 5.956875 1.390520 6.126653 7.988184 3.767131 1.393812 0.000000 3.628031 3.175751 2.805100 6.340810 7.875412 5.267072 8.872859 4.980244 6.057111 7.225995 7.085532 7.189879 2.811923 7.848939 1.397260 2.426993 7.594646 4.297343 2.416056 6.826711 8.325307 8.207703 0.000000 4.761174 4.392928 4.174727 5.989582 7.377789 5.462080 8.581671 4.736547 5.958876 7.327232 7.211870 7.044874 2.428507 8.132354 2.402094 2.789231 7.927034 3.792883 1.393878 6.732196 8.783440 8.690361 1.390753 0.000000 1.353065 1.365609 1.356167 6.458735 8.162611 4.690610 8.667583 5.122805 5.859038 6.431394 6.264522 6.861378 3.786569 6.691033 1.500278 2.495366 6.377414 4.995820 4.271389 6.462400 6.816639 6.665644 2.502889 3.774754 0.000000 6.500055 6.710878 7.322206 2.706152 3.488631 4.153552 4.795154 2.477670 3.530738 4.877945 4.771104 4.133959 2.583456 6.149854 4.958576 3.814910 5.979945 1.502094 3.008043 3.821500 7.130112 7.058636 5.202400 4.380313 6.265736 0.000000 7.537035 7.893012 9.127997 2.897077 1.332875 3.607577 1.216008 3.772975 2.364308 3.224912 2.562219 3.246731 5.336608 4.528428 7.071787 5.768494 3.597586 4.103571 6.378052 1.499008 5.180976 4.800871 7.893623 7.582284 7.812747 3.907665 0.000000 9.472140 9.608134 10.801423 4.299109 1.447416 5.431911 2.667723 5.269198 4.060685 5.420318 4.918605 4.989434 6.487427 6.734198 8.554174 7.294274 5.922655 5.189887 7.163604 3.713084 7.490859 7.138478 9.083789 8.450959 9.531510 4.281490 2.362014 0.000000 4.747506 3.925786 5.711333 5.041055 4.693346 1.438614 5.773953 4.340108 2.304856 5.158460 4.144236 5.735845 3.730538 6.078701 4.003994 3.446384 4.288698 3.957335 4.474400 3.473860 6.187488 5.382274 4.719515 4.921433 4.437885 4.445117 4.665630 6.091196 0.000000 6.123448 7.576972 7.835851 2.073196 5.233947 5.188148 4.223132 2.573402 4.920326 2.149665 3.422121 1.093516 4.800514 2.600679 6.210081 4.941548 4.555670 3.796021 6.008549 4.050579 3.981860 4.786137 7.187943 7.089928 6.826541 4.626749 4.333207 5.973814 6.403682 0.000000 7.321967 8.469717 9.074541 1.996890 4.069019 5.177084 2.669609 3.215270 4.492902 2.152368 3.061247 1.092560 5.533238 3.027615 7.238415 5.873101 4.301957 4.231273 6.708001 3.385118 4.276147 4.795303 8.174830 7.933574 7.930748 4.576141 3.108913 4.570437 6.458742 1.775112 0.000000 6.047052 7.696631 8.078664 3.977745 6.464502 5.601338 4.969835 4.238884 5.649532 2.145692 3.394146 2.657851 6.233741 1.085270 6.962675 5.872426 3.855648 5.514031 7.578536 4.680215 2.146935 3.391802 8.190732 8.449528 7.093969 6.539468 5.264439 7.325497 6.949955 2.337513 3.122076 0.000000 2.469120 3.323640 3.925630 3.787598 5.757048 2.870608 6.070936 2.518712 3.705718 3.919097 3.856765 4.215951 2.151837 4.479888 2.150264 1.081320 4.377373 2.703626 3.393563 4.030926 4.951991 4.907812 3.406242 3.870303 2.699422 4.113770 5.289100 7.085410 3.331630 4.324913 5.264611 4.947137 0.000000 6.001166 6.250808 7.872859 5.002011 4.701731 2.756094 4.157286 5.052270 2.957343 3.403611 2.147383 4.717195 6.115843 3.854052 6.574219 5.648263 1.083592 5.615832 7.364071 2.645924 3.389179 2.147807 7.755824 8.096050 6.566859 6.245982 3.758721 5.931886 3.901896 5.509996 5.129439 4.939155 4.784407 0.000000 6.033665 5.953341 6.030253 4.839738 6.026569 5.359386 7.383926 3.918951 5.343319 6.752841 6.703486 6.128534 2.157930 7.792992 3.855870 3.399082 7.706957 2.728809 1.083204 5.968556 8.677138 8.640145 3.390734 2.142503 5.354379 2.688838 6.433364 6.865640 5.082071 6.282382 6.816816 8.080313 4.294866 7.929811 0.000000 6.115234 7.583129 8.281813 5.807916 7.516838 5.827608 6.007017 5.868434 6.192857 3.410411 3.882632 4.641962 7.484464 2.149182 7.621198 6.762625 3.391770 7.019489 8.872402 5.370218 1.084458 2.155190 8.990511 9.539088 7.308262 8.115233 6.238043 8.525983 7.118996 4.647331 5.089437 2.469113 5.693341 4.290211 9.547711 0.000000 6.095534 6.882978 8.184364 6.198699 6.828361 4.691041 5.690352 6.189136 5.167865 3.896325 3.408475 5.408308 7.439728 3.396571 7.449108 6.669872 2.148085 7.064639 8.785326 4.621650 2.157106 1.084181 8.797850 9.387502 7.058798 8.002318 5.665881 7.964293 5.834503 5.847876 5.856433 4.292131 5.626955 2.473076 9.488422 2.491895 0.000000 3.967372 3.246385 2.524846 7.409181 8.893492 6.114611 9.908262 6.038655 6.994400 8.188217 8.025747 8.215759 3.894999 8.730788 2.158684 3.407125 8.430851 5.380365 3.400127 7.807315 9.119441 8.978212 1.083090 2.153712 2.710543 6.256504 8.917650 10.113657 5.446721 8.179268 9.218370 9.063440 4.299338 8.547621 4.286296 9.723182 9.488460 0.000000 5.718863 5.195363 4.837430 6.873294 8.104858 6.419991 9.447284 5.682563 6.850312 8.352717 8.230781 7.993458 3.407369 9.186631 3.386951 3.872985 8.966953 4.659705 2.149380 7.667165 9.861395 9.760960 2.146463 1.083766 4.646506 5.014891 8.429873 9.090698 5.764380 8.028865 8.839693 9.481639 4.954053 9.100554 2.461581 10.619311 10.454106 2.480029 0.000000 6.640956 6.492697 7.269662 3.640873 3.634170 4.059110 5.312286 3.279818 3.493382 5.576823 5.228776 5.034844 2.731466 6.864030 4.898635 3.932502 6.298587 2.143778 2.856214 4.112626 7.711922 7.466832 4.981335 4.099453 6.219560 1.091177 4.276659 4.469867 4.010226 5.595330 5.490938 7.358819 4.365940 6.388176 2.491461 8.722118 8.331891 5.976547 4.636394 0.000000 7.083634 7.364849 8.125456 2.331875 2.561096 4.180255 3.847579 2.670136 3.252713 4.489645 4.345955 3.706227 3.471479 5.837912 5.787222 4.545027 5.616563 2.150898 4.068445 3.291673 6.835603 6.743123 6.171998 5.430993 6.990229 1.086975 3.030514 3.252506 4.692303 4.376016 3.929424 6.265135 4.624313 5.884921 3.770467 7.852792 7.707419 7.234909 6.089783 1.774372 0.000000 7.089579 7.393692 7.743765 3.229995 4.304561 5.213179 5.523661 3.050447 4.619670 5.601874 5.686083 4.633908 3.026868 6.815045 5.419922 4.375617 6.947993 2.137100 3.110823 4.823925 7.899455 7.959053 5.476115 4.474915 6.813295 1.095782 4.768549 4.841948 5.459222 4.951228 5.005360 7.061193 4.797082 7.282356 2.494325 8.841347 8.935936 6.499895 4.951638 1.767177 1.768858 0.000000 9.868993 9.818630 11.020854 4.935679 2.025487 5.807756 3.720444 5.746187 4.464987 6.293234 5.733123 5.818172 6.621404 7.646474 8.721943 7.539839 6.717956 5.426831 7.102047 4.400976 8.402352 7.994010 9.098991 8.355748 9.783016 4.297357 3.229934 1.087917 6.229722 6.764756 5.487049 8.244675 7.473423 6.634934 6.690733 9.456645 8.798375 10.099408 8.888403 4.276023 3.389308 4.773697 0.000000 10.097128 10.224860 11.531100 5.040563 2.093909 5.891129 2.673655 6.069207 4.530400 5.751417 5.164668 5.501285 7.392304 6.974533 9.349493 8.088938 5.997946 6.108465 8.138966 4.074319 7.602623 7.171874 9.956004 9.399833 10.227854 5.309157 2.672194 1.091093 6.607803 6.524660 4.975312 7.611149 7.782649 5.930331 7.896735 8.607757 7.915959 10.974568 10.070265 5.475091 4.278900 5.913731 1.790852 0.000000 9.606049 9.950306 10.959839 3.950813 2.091170 5.910957 2.671730 5.081116 4.583605 5.290054 5.074869 4.594403 6.511624 6.568342 8.698785 7.387142 6.220302 5.108204 7.195588 4.052889 7.480077 7.329716 9.227133 8.544548 9.727016 4.205692 2.662679 1.091269 6.678013 5.483955 4.038521 7.013151 7.178751 6.409129 6.841395 8.476046 8.234897 10.286434 9.182002 4.623079 3.132492 4.582042 1.790968 1.787768 0.000000 5.723332 4.711911 6.630673 5.748451 4.727644 2.087589 5.940521 5.228448 2.594589 5.789287 4.611103 6.427681 4.720730 6.733235 5.032328 4.531846 4.606726 4.826357 5.358626 3.797138 6.737439 5.768911 5.648512 5.792860 5.396658 5.073926 4.826613 6.053846 1.093103 7.196821 7.034943 7.673391 4.409108 3.985852 5.856469 7.679914 6.110491 6.306859 6.544604 4.522008 5.187281 6.107939 6.118880 6.449126 6.788593 0.000000 4.928307 4.097109 5.621552 4.843222 4.599804 2.090175 5.957004 4.056594 2.579732 5.471540 4.621299 5.769277 3.042333 6.501296 3.648519 3.085960 5.037415 3.376448 3.566362 3.778753 6.811368 6.157882 4.112656 4.070900 4.417515 3.709977 4.790440 5.925679 1.092125 6.389431 6.493193 7.277068 3.289086 4.778893 4.088746 7.764816 6.719859 4.904196 4.849383 3.132895 4.131947 4.650666 5.931827 6.589709 6.450767 1.794616 0.000000 4.010159 2.950551 4.893822 5.651658 5.713204 2.018863 6.602902 4.774334 3.209863 5.528511 4.603756 6.223974 3.948828 6.250027 3.540401 3.298857 4.544364 4.475208 4.668040 4.237936 6.219305 5.425674 4.343959 4.844281 3.658995 5.198790 5.558599 7.130884 1.089511 6.768030 7.048686 7.093836 3.164965 4.187835 5.444339 7.047583 5.759664 4.929697 5.707782 4.811051 5.557833 6.154189 7.304253 7.635793 7.675350 1.789481 1.787588 0.000000 C20H19F3N2O4 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 0 389.2202095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;8;9;4;5;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4507,2.1131,-.3465;4.1227,1.2605,1.5352;5.4221,1.2049,-.2054;-1.7564,-.7849,-1.7221;-3.3842,-1.9936,1.0694;-.2084,.3017,1.7931;-4.4319,-.2757,.062;-.3703,-.6645,-1.5449;-1.3359,-.4678,1.6291;-2.1375,1.6019,-1.1585;-2.125,1.4136,.2348;-2.2932,.4725,-2.1551;1.6221,-1.6043,-.7659;-2.0353,2.9026,-1.6611;3.5498,-.2604,-.199;2.1916,-.3561,-.4787;-2.0142,2.5227,1.0832;.1659,-1.715,-1.0384;2.4406,-2.7409,-.751;-2.218,.0672,.8637;-1.9427,4.0021,-.8123;-1.9333,3.8119,.5684;4.3666,-1.394,-.1909;3.8022,-2.6334,-.4729;4.1298,1.0695,.183;-.5568,-2.9913,-.7142;-3.4578,-.7401,.6224;-4.5447,-2.8264,.8353;.7319,-.3786,2.6432;-1.8411,.7522,-3.1107;-3.3514,.2569,-2.3204;-2.0243,3.0521,-2.7359;1.564,.524,-.454;-1.9982,2.366,2.1553;2.0203,-3.7156,-.9668;-1.8672,5.0009,-1.2279;-1.8554,4.6592,1.2404;5.4224,-1.3084,.0351;4.4243,-3.5208,-.4747;-.1615,-3.4324,.2023;-1.6241,-2.8227,-.5962;-.4109,-3.7146,-1.5243;-4.2893,-3.7958,1.2578;-5.4191,-2.4086,1.3366;-4.7345,-2.9135,-.2358;.3049,-.5295,3.638;1.0244,-1.3353,2.2049;1.5944,.2846,2.7017; 0.2463956 0.1214762 0.0998950 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= 752 RedAO= T EigKep= 1.23D-06 NBF= 752 NBsUse= 746 1.00D-06 EigRej= 9.33D-07 NBFU= 746 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= 772 771 771 771 772 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1483.88687915595 -1483.88687916 1 1.478295480233e+03 -9.375082495126e+03 3.464671493962e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773632736 LenY= 3773021994 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0403 306.87 0.0147 0.000 105 107 0.11350 106 107 0.69126 -1483.73839991 2 Singlet-A 4.2671 290.56 0.0362 0.000 101 107 -0.10102 102 107 -0.10493 104 107 0.32617 105 107 0.59297 3 Singlet-A 4.3802 283.05 0.0646 0.000 102 107 0.10994 104 107 0.60550 105 107 -0.31337 4 Singlet-A 4.5988 269.60 0.3116 0.000 106 108 0.67465 5 Singlet-A 4.7104 263.21 0.0101 0.000 99 107 0.19197 100 107 0.16395 101 107 0.49330 102 107 0.15959 105 108 0.34183 106 109 0.12499 6 Singlet-A 4.7328 261.97 0.0065 0.000 99 107 -0.13038 100 107 -0.10877 101 107 -0.31075 103 108 -0.18099 105 108 0.48887 106 109 0.25678 7 Singlet-A 4.7782 259.48 0.0043 0.000 103 108 -0.27275 104 108 -0.13146 105 108 -0.32079 106 109 0.50780 8 Singlet-A 4.8700 254.59 0.0497 0.000 100 108 0.12679 102 108 -0.11130 104 108 0.65058 105 108 -0.11248 9 Singlet-A 5.0626 244.90 0.0438 0.000 98 107 -0.33557 100 107 -0.26728 103 107 0.53417 10 Singlet-A 5.0690 244.59 0.1921 0.000 100 107 -0.25228 102 107 0.57435 103 107 -0.11401 105 107 0.12527 PT82884.300S 2022-05-15T11:20:13.000 -24.72070 -24.72036 -24.71628 -19.18442 -19.17923 -19.17529 -19.12631 -14.38626 -14.36360 -10.43632 -10.31952 -10.23613 -10.22728 -10.22645 -10.22159 -10.21384 -10.20909 -10.20250 -10.19766 -10.19497 -10.19446 -10.19387 -10.19127 -10.18848 -10.18168 -10.17917 -10.17763 -10.17662 -10.16783 -1.32368 -1.23818 -1.23277 -1.12478 -1.11287 -1.09810 -1.03489 -0.90836 -0.90305 -0.87715 -0.86283 -0.80058 -0.77997 -0.76583 -0.76306 -0.74831 -0.73439 -0.71138 -0.69965 -0.68496 -0.64864 -0.63819 -0.63799 -0.60893 -0.60846 -0.60282 -0.59751 -0.58436 -0.56305 -0.54847 -0.53981 -0.52569 -0.51613 -0.50642 -0.49835 -0.49363 -0.49183 -0.48382 -0.48194 -0.48077 -0.47809 -0.47044 -0.46632 -0.45876 -0.45179 -0.44597 -0.44468 -0.43857 -0.43715 -0.42833 -0.42538 -0.42311 -0.41921 -0.41807 -0.41371 -0.40684 -0.39460 -0.38932 -0.38725 -0.38118 -0.37306 -0.37070 -0.36610 -0.36508 -0.35943 -0.35691 -0.34908 -0.32030 -0.30935 -0.29802 -0.28974 -0.28907 -0.27792 -0.27634 -0.25679 -0.25350 -0.24403 -0.06926 -0.05728 -0.03839 -0.02387 -0.01993 0.00284 0.01249 0.01308 0.01419 0.02058 0.02698 0.02929 0.03239 0.03596 0.04039 0.04328 0.04544 0.04885 0.05235 0.05531 0.05668 0.06138 0.06313 0.06525 0.06549 0.07127 0.07668 0.08292 0.08583 0.08877 0.09108 0.09338 0.09787 0.10119 0.10338 0.10597 0.10703 0.11035 0.11316 0.11599 0.11847 0.12308 0.12354 0.12578 0.13216 0.13381 0.13613 0.13895 0.14132 0.14266 0.14716 0.14949 0.15176 0.15346 0.15559 0.15961 0.16043 0.16302 0.16868 0.17083 0.17129 0.17540 0.17652 0.18054 0.18164 0.18455 0.18781 0.18939 0.19060 0.19220 0.19423 0.19783 0.20009 0.20417 0.20675 0.20836 0.21041 0.21187 0.21470 0.21795 0.21873 0.22007 0.22374 0.22605 0.23020 0.23191 0.23653 0.23832 0.23915 0.24444 0.24533 0.24714 0.24809 0.25049 0.25559 0.25731 0.25925 0.26379 0.26563 0.26852 0.27129 0.27320 0.27714 0.28111 0.28249 0.28741 0.28966 0.29303 0.29675 0.29789 0.30121 0.30419 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0.86174 0.87196 0.87307 0.89399 0.89551 0.90576 0.92106 0.92266 0.93073 0.94104 0.94811 0.95390 0.95832 0.96378 0.97356 0.97957 0.98916 0.99746 1.01586 1.01751 1.02763 1.03084 1.03862 1.04170 1.04391 1.04596 1.05923 1.06429 1.07035 1.07689 1.08115 1.08650 1.08930 1.09547 1.10115 1.10637 1.10765 1.11646 1.12904 1.13636 1.14002 1.14405 1.15871 1.17092 1.17955 1.18052 1.19207 1.20646 1.21811 1.22924 1.23695 1.25930 1.26255 1.26536 1.28437 1.29727 1.29929 1.31953 1.33271 1.34015 1.34278 1.35654 1.36506 1.37143 1.37810 1.39518 1.39914 1.40608 1.40804 1.42326 1.42584 1.43442 1.43763 1.44744 1.44975 1.46007 1.46190 1.46619 1.47403 1.47936 1.48434 1.49022 1.49286 1.49573 1.50414 1.50847 1.52228 1.52436 1.52736 1.53250 1.53596 1.54963 1.55420 1.55810 1.56156 1.57092 1.57282 1.57612 1.57902 1.58081 1.58666 1.59068 1.59706 1.61168 1.61843 1.62204 1.62492 1.64083 1.64747 1.65481 1.66502 1.67635 1.68156 1.68389 1.70384 1.70775 1.71187 1.71747 1.72191 1.72903 1.73351 1.73804 1.74324 1.74640 1.75314 1.75594 1.76492 1.76941 1.77368 1.77752 1.78489 1.79174 1.79883 1.80826 1.81584 1.81722 1.82613 1.83276 1.84312 1.84910 1.86543 1.87396 1.88665 1.89249 1.90238 1.91506 1.92036 1.92941 1.93332 1.94306 1.94413 1.94980 1.95672 1.96375 1.96932 1.97520 1.98196 1.99087 1.99468 1.99963 2.01218 2.02492 2.02761 2.03782 2.04254 2.04619 2.05716 2.06696 2.08319 2.09631 2.11268 2.11729 2.12121 2.13070 2.13516 2.14778 2.15167 2.15885 2.16578 2.17257 2.18361 2.19232 2.21178 2.21803 2.23367 2.23819 2.25285 2.25728 2.27963 2.28337 2.30609 2.33870 2.34543 2.35996 2.37547 2.40495 2.40995 2.41338 2.41832 2.42888 2.44377 2.45034 2.46593 2.47007 2.48681 2.50006 2.50796 2.51074 2.52131 2.52960 2.55705 2.56166 2.56478 2.57142 2.57780 2.59198 2.60500 2.62154 2.63221 2.63716 2.64087 2.65084 2.65457 2.67559 2.67785 2.69474 2.70361 2.70863 2.71476 2.72378 2.73129 2.73404 2.73810 2.74699 2.75681 2.75930 2.76596 2.78995 2.79611 2.79753 2.80167 2.82096 2.82279 2.82567 2.83087 2.83340 2.84215 2.85123 2.85517 2.86100 2.87007 2.88201 2.88645 2.89305 2.90387 2.91321 2.92089 2.92959 2.96324 2.96923 2.97580 2.99378 2.99437 3.00599 3.01870 3.03158 3.03254 3.04096 3.05549 3.06758 3.07922 3.08387 3.09334 3.11436 3.12983 3.14062 3.15380 3.16909 3.17848 3.19981 3.20405 3.21715 3.22548 3.24077 3.24271 3.27249 3.31768 3.35170 3.36464 3.36720 3.38728 3.39504 3.40790 3.42353 3.44781 3.50553 3.52478 3.55826 3.57577 3.58514 3.58968 3.61221 3.61583 3.65471 3.67294 3.69782 3.71468 3.74538 3.75416 3.76462 3.77608 3.78028 3.78667 3.79218 3.79439 3.81145 3.81725 3.83574 3.85345 3.85788 3.86482 3.91167 3.92159 3.95921 3.99777 4.01876 4.02457 4.03647 4.03927 4.05030 4.05824 4.09712 4.10419 4.11120 4.12826 4.14203 4.15326 4.16319 4.17467 4.18778 4.20224 4.30349 4.33707 4.38962 4.39399 4.46562 4.70114 4.73978 4.78524 4.84547 4.85634 4.91283 4.92842 5.05524 5.11135 5.15907 5.20218 5.24695 5.40824 5.48078 5.50583 5.64218 5.76559 5.83691 5.89055 6.33033 6.35482 6.36826 6.39712 6.40212 6.42385 6.46958 6.72512 6.74032 23.50920 23.63469 23.66427 23.84477 23.88112 23.90952 23.93158 23.93894 23.94862 23.95541 23.97122 23.98437 24.00998 24.02133 24.06554 24.08389 24.09095 24.10023 24.17646 24.18988 35.59138 35.59911 49.91702 49.94310 49.97875 50.03863 66.75528 66.77365 66.81671 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 F F F O O O O N N 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 -0.128388 -0.086823 -0.130843 0.171218 -0.041550 0.195632 -0.277540 -0.342944 -0.316622 0.759371 0.306223 -0.385177 0.270765 -0.291337 -0.510294 -0.399385 -0.277106 0.432922 -0.264543 0.161081 -0.312267 -0.318976 0.027204 -0.395950 0.737437 -0.766206 -0.730630 -0.229121 -0.320359 0.189030 0.228531 0.153766 0.201414 0.157886 0.173568 0.161549 0.161192 0.173941 0.169270 0.194828 0.195321 0.194294 0.184305 0.184377 0.189393 0.179445 0.182238 0.189856 -0.00000 0.5367 -5.3025 0.3941 5.3441 -175.2971 -140.3582 -160.1544 -7.8424 1.3626 -1.2360 -16.6938 18.2450 -1.5511 -7.8424 1.3626 -1.2360 68.1401 -21.9482 20.9758 -21.2283 -126.1327 15.5407 -12.4970 23.7375 -7.3573 11.8475 -8659.5233 -3500.3502 -1533.7062 230.5293 -67.3671 123.5498 18.2432 83.5225 -34.2770 -1855.3848 -1663.2152 -896.2464 -54.8347 -28.4809 29.2031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS24 APULGAR 2022-05-15T00:00:00.000 0 Electronic spectrum trifloxystrobin CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1483.8868792 RMSD=4.823e-09 PG=C01 [X(C20H19F3N2O4)] 0 2.8932946125 -1.8431929023 2.0659638534 0 3.6941243832 -2.6113109312 0.198346766 0 5.0129282653 -1.6366502298 1.6237468077 0 -1.5116428172 2.0972245863 0.4930813852 0 -2.895064427 1.3869735915 -2.5866567593 0 -0.3225770021 -1.319075601 -1.1946890759 0 -4.2734343128 1.0130180555 -0.8476114223 0 -0.1908237266 1.6437937484 0.6236029575 0 -1.2480688659 -0.4533383443 -1.7278846928 0 -2.4237162099 0.0690747476 1.5951116245 0 -2.4016321731 -0.7318494575 0.4396350208 0 -2.3031370045 1.5783565571 1.5706044145 0 1.9417441979 1.4416720576 -0.309533168 0 -2.6001593592 -0.5486889901 2.8368097159 0 3.5111812941 -0.2509741938 0.4082621605 0 2.2145582857 0.2485420519 0.3736440103 0 -2.5580883325 -2.1191145579 0.554776767 0 0.5525990231 1.9646152715 -0.3723538586 0 2.9906522592 2.1035622748 -0.9604089306 0 -2.2089590408 -0.1674888096 -0.924646271 0 -2.772243007 -1.9260238185 2.9429583861 0 -2.752451187 -2.7166305158 1.7952381797 0 4.5579903195 0.413701531 -0.2357361726 0 4.2881280664 1.5961029346 -0.9163944577 0 3.7740612057 -1.568356891 1.0762668273 0 0.122757368 2.7954233214 -1.5476328555 0 -3.2337492354 0.7973799223 -1.4402595045 0 -3.8371297022 2.3511259549 -3.1138536771 0 0.7252697089 -1.567476467 -2.14858931 0 -1.9024242351 1.9368876087 2.5227919302 0 -3.2834986819 2.0337281293 1.41181124 0 -2.5980006437 0.0623657958 3.7337034119 0 1.4074644694 -0.2894452527 0.8515784456 0 -2.5322594287 -2.7279588566 -0.3412220922 0 2.8012776834 3.0252475536 -1.4970315468 0 -2.9099229377 -2.3800113576 3.9181453097 0 -2.8790881537 -3.7911568664 1.8645483609 0 5.5633206979 0.0116814657 -0.2078963194 0 5.0909024078 2.1249303913 -1.4168385551 0 0.5847665284 2.4277574034 -2.4652585181 0 -0.9578324699 2.7857874001 -1.6648839602 0 0.4433233523 3.8333057671 -1.4034942654 0 -3.383439135 2.7201398227 -4.0312175437 0 -4.7934553255 1.8705990328 -3.3260314963 0 -3.9785493844 3.1659972827 -2.4019171242 0 0.3196047953 -2.0494908603 -3.041882454 0 1.2318460932 -0.6371617394 -2.414357896 0 1.4182172223 -2.2384910822 -1.6420352414 Gaussian 16 15-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H19F3N2O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 389.2202095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;8;9;4;5;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8933,-1.8432,2.066;3.6941,-2.6113,.1983;5.0129,-1.6366,1.6237;-1.5116,2.0972,.4931;-2.8951,1.387,-2.5867;-.3226,-1.3191,-1.1947;-4.2734,1.013,-.8476;-.1908,1.6438,.6236;-1.2481,-.4533,-1.7279;-2.4237,.0691,1.5951;-2.4016,-.7318,.4396;-2.3031,1.5784,1.5706;1.9417,1.4417,-.3095;-2.6002,-.5487,2.8368;3.5112,-.251,.4083;2.2146,.2485,.3736;-2.5581,-2.1191,.5548;.5526,1.9646,-.3724;2.9907,2.1036,-.9604;-2.209,-.1675,-.9246;-2.7722,-1.926,2.943;-2.7525,-2.7166,1.7952;4.558,.4137,-.2357;4.2881,1.5961,-.9164;3.7741,-1.5684,1.0763;.1228,2.7954,-1.5476;-3.2337,.7974,-1.4403;-3.8371,2.3511,-3.1139;.7253,-1.5675,-2.1486;-1.9024,1.9369,2.5228;-3.2835,2.0337,1.4118;-2.598,.0624,3.7337;1.4075,-.2894,.8516;-2.5323,-2.728,-.3412;2.8013,3.0252,-1.497;-2.9099,-2.38,3.9181;-2.8791,-3.7912,1.8645;5.5633,.0117,-.2079;5.0909,2.1249,-1.4168;.5848,2.4278,-2.4653;-.9578,2.7858,-1.6649;.4433,3.8333,-1.4035;-3.3834,2.7201,-4.0312;-4.7935,1.8706,-3.326;-3.9785,3.166,-2.4019;.3196,-2.0495,-3.0419;1.2318,-.6372,-2.4144;1.4182,-2.2385,-1.642; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/trifloxystrobin/oct #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point trifloxystrobin CONF2 octanol 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 19 19 19 16 16 16 16 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1476 A 1302 A 1302 1891 1476 106 106 2948.2821755928 48 48 48 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 -0.0585342739 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.172401 0.000000 2.175101 2.172780 0.000000 6.115907 7.025467 7.601990 0.000000 8.098516 8.195116 9.455482 3.450087 0.000000 4.609597 4.443457 6.042520 3.991686 3.984717 0.000000 8.246749 8.815429 9.968194 3.255834 2.250339 4.600913 0.000000 4.873527 5.777506 6.232226 1.402569 4.205311 3.478813 4.385209 0.000000 5.785834 5.726473 7.199566 3.392275 2.614734 1.374894 3.475330 3.323436 0.000000 5.670015 6.823737 7.629810 2.481882 4.409786 3.758289 3.206148 2.899893 3.563336 0.000000 5.649449 6.383482 7.562836 2.966243 3.727107 2.708933 2.864474 3.250415 2.471117 1.406092 0.000000 6.241417 7.443356 7.991489 1.434135 4.203549 4.468174 3.170086 2.315807 4.015094 1.514289 2.574072 0.000000 4.163985 4.444710 4.758762 3.605526 5.346307 3.678638 6.253137 2.336545 3.972114 4.956707 4.914302 4.644633 0.000000 5.696313 7.129790 7.785518 3.698485 5.766086 4.694024 4.337481 3.938294 4.761688 1.398062 2.412345 2.493155 5.872810 0.000000 2.380109 2.376704 2.377550 5.545268 7.258953 4.290454 7.985934 4.164296 5.220588 6.060862 5.932418 6.205142 2.417316 6.582930 0.000000 2.774885 3.224687 3.598275 4.161306 6.013955 3.369592 6.646047 2.791965 4.110821 4.799769 4.719612 4.859083 1.401684 5.466651 1.389945 0.000000 5.663691 6.281677 7.661316 4.344695 4.719620 2.949272 3.836582 4.446140 3.114724 2.426628 1.400800 3.842941 5.802993 2.770502 6.351964 5.330738 0.000000 5.091527 5.579783 6.070261 2.242244 4.138018 3.496397 4.941862 1.283563 3.305506 4.040105 4.081388 3.475559 1.485645 5.153185 3.777752 2.502704 5.216589 0.000000 4.974464 4.905876 4.975606 4.731103 6.148158 4.769363 7.346357 3.583611 5.009343 6.323386 6.251113 5.891186 1.400695 7.260198 2.772734 2.413114 7.135496 2.511816 0.000000 6.146928 6.486892 7.797974 2.761364 2.376841 2.226547 2.379409 3.122610 1.284606 2.539934 1.488922 3.046822 4.494007 3.800908 5.873978 4.628838 2.473748 3.532294 5.674056 0.000000 5.733611 7.058075 7.901452 4.876222 6.447300 4.846584 5.025929 4.978628 5.129199 2.432813 2.798220 3.792637 6.643926 1.392096 6.979391 6.016502 2.405526 6.097782 8.042686 4.285802 0.000000 5.719321 6.642250 7.841995 5.138912 6.005074 4.098428 4.817502 5.191143 4.449500 2.812165 2.429010 4.324264 6.614908 2.409986 6.872864 5.956875 1.390520 6.126653 7.988184 3.767131 1.393812 0.000000 3.628031 3.175751 2.805100 6.340810 7.875412 5.267072 8.872859 4.980244 6.057111 7.225995 7.085532 7.189879 2.811923 7.848939 1.397260 2.426993 7.594646 4.297343 2.416056 6.826711 8.325307 8.207703 0.000000 4.761174 4.392928 4.174727 5.989582 7.377789 5.462080 8.581671 4.736547 5.958876 7.327232 7.211870 7.044874 2.428507 8.132354 2.402094 2.789231 7.927034 3.792883 1.393878 6.732196 8.783440 8.690361 1.390753 0.000000 1.353065 1.365609 1.356167 6.458735 8.162611 4.690610 8.667583 5.122805 5.859038 6.431394 6.264522 6.861378 3.786569 6.691033 1.500278 2.495366 6.377414 4.995820 4.271389 6.462400 6.816639 6.665644 2.502889 3.774754 0.000000 6.500055 6.710878 7.322206 2.706152 3.488631 4.153552 4.795154 2.477670 3.530738 4.877945 4.771104 4.133959 2.583456 6.149854 4.958576 3.814910 5.979945 1.502094 3.008043 3.821500 7.130112 7.058636 5.202400 4.380313 6.265736 0.000000 7.537035 7.893012 9.127997 2.897077 1.332875 3.607577 1.216008 3.772975 2.364308 3.224912 2.562219 3.246731 5.336608 4.528428 7.071787 5.768494 3.597586 4.103571 6.378052 1.499008 5.180976 4.800871 7.893623 7.582284 7.812747 3.907665 0.000000 9.472140 9.608134 10.801423 4.299109 1.447416 5.431911 2.667723 5.269198 4.060685 5.420318 4.918605 4.989434 6.487427 6.734198 8.554174 7.294274 5.922655 5.189887 7.163604 3.713084 7.490859 7.138478 9.083789 8.450959 9.531510 4.281490 2.362014 0.000000 4.747506 3.925786 5.711333 5.041055 4.693346 1.438614 5.773953 4.340108 2.304856 5.158460 4.144236 5.735845 3.730538 6.078701 4.003994 3.446384 4.288698 3.957335 4.474400 3.473860 6.187488 5.382274 4.719515 4.921433 4.437885 4.445117 4.665630 6.091196 0.000000 6.123448 7.576972 7.835851 2.073196 5.233947 5.188148 4.223132 2.573402 4.920326 2.149665 3.422121 1.093516 4.800514 2.600679 6.210081 4.941548 4.555670 3.796021 6.008549 4.050579 3.981860 4.786137 7.187943 7.089928 6.826541 4.626749 4.333207 5.973814 6.403682 0.000000 7.321967 8.469717 9.074541 1.996890 4.069019 5.177084 2.669609 3.215270 4.492902 2.152368 3.061247 1.092560 5.533238 3.027615 7.238415 5.873101 4.301957 4.231273 6.708001 3.385118 4.276147 4.795303 8.174830 7.933574 7.930748 4.576141 3.108913 4.570437 6.458742 1.775112 0.000000 6.047052 7.696631 8.078664 3.977745 6.464502 5.601338 4.969835 4.238884 5.649532 2.145692 3.394146 2.657851 6.233741 1.085270 6.962675 5.872426 3.855648 5.514031 7.578536 4.680215 2.146935 3.391802 8.190732 8.449528 7.093969 6.539468 5.264439 7.325497 6.949955 2.337513 3.122076 0.000000 2.469120 3.323640 3.925630 3.787598 5.757048 2.870608 6.070936 2.518712 3.705718 3.919097 3.856765 4.215951 2.151837 4.479888 2.150264 1.081320 4.377373 2.703626 3.393563 4.030926 4.951991 4.907812 3.406242 3.870303 2.699422 4.113770 5.289100 7.085410 3.331630 4.324913 5.264611 4.947137 0.000000 6.001166 6.250808 7.872859 5.002011 4.701731 2.756094 4.157286 5.052270 2.957343 3.403611 2.147383 4.717195 6.115843 3.854052 6.574219 5.648263 1.083592 5.615832 7.364071 2.645924 3.389179 2.147807 7.755824 8.096050 6.566859 6.245982 3.758721 5.931886 3.901896 5.509996 5.129439 4.939155 4.784407 0.000000 6.033665 5.953341 6.030253 4.839738 6.026569 5.359386 7.383926 3.918951 5.343319 6.752841 6.703486 6.128534 2.157930 7.792992 3.855870 3.399082 7.706957 2.728809 1.083204 5.968556 8.677138 8.640145 3.390734 2.142503 5.354379 2.688838 6.433364 6.865640 5.082071 6.282382 6.816816 8.080313 4.294866 7.929811 0.000000 6.115234 7.583129 8.281813 5.807916 7.516838 5.827608 6.007017 5.868434 6.192857 3.410411 3.882632 4.641962 7.484464 2.149182 7.621198 6.762625 3.391770 7.019489 8.872402 5.370218 1.084458 2.155190 8.990511 9.539088 7.308262 8.115233 6.238043 8.525983 7.118996 4.647331 5.089437 2.469113 5.693341 4.290211 9.547711 0.000000 6.095534 6.882978 8.184364 6.198699 6.828361 4.691041 5.690352 6.189136 5.167865 3.896325 3.408475 5.408308 7.439728 3.396571 7.449108 6.669872 2.148085 7.064639 8.785326 4.621650 2.157106 1.084181 8.797850 9.387502 7.058798 8.002318 5.665881 7.964293 5.834503 5.847876 5.856433 4.292131 5.626955 2.473076 9.488422 2.491895 0.000000 3.967372 3.246385 2.524846 7.409181 8.893492 6.114611 9.908262 6.038655 6.994400 8.188217 8.025747 8.215759 3.894999 8.730788 2.158684 3.407125 8.430851 5.380365 3.400127 7.807315 9.119441 8.978212 1.083090 2.153712 2.710543 6.256504 8.917650 10.113657 5.446721 8.179268 9.218370 9.063440 4.299338 8.547621 4.286296 9.723182 9.488460 0.000000 5.718863 5.195363 4.837430 6.873294 8.104858 6.419991 9.447284 5.682563 6.850312 8.352717 8.230781 7.993458 3.407369 9.186631 3.386951 3.872985 8.966953 4.659705 2.149380 7.667165 9.861395 9.760960 2.146463 1.083766 4.646506 5.014891 8.429873 9.090698 5.764380 8.028865 8.839693 9.481639 4.954053 9.100554 2.461581 10.619311 10.454106 2.480029 0.000000 6.640956 6.492697 7.269662 3.640873 3.634170 4.059110 5.312286 3.279818 3.493382 5.576823 5.228776 5.034844 2.731466 6.864030 4.898635 3.932502 6.298587 2.143778 2.856214 4.112626 7.711922 7.466832 4.981335 4.099453 6.219560 1.091177 4.276659 4.469867 4.010226 5.595330 5.490938 7.358819 4.365940 6.388176 2.491461 8.722118 8.331891 5.976547 4.636394 0.000000 7.083634 7.364849 8.125456 2.331875 2.561096 4.180255 3.847579 2.670136 3.252713 4.489645 4.345955 3.706227 3.471479 5.837912 5.787222 4.545027 5.616563 2.150898 4.068445 3.291673 6.835603 6.743123 6.171998 5.430993 6.990229 1.086975 3.030514 3.252506 4.692303 4.376016 3.929424 6.265135 4.624313 5.884921 3.770467 7.852792 7.707419 7.234909 6.089783 1.774372 0.000000 7.089579 7.393692 7.743765 3.229995 4.304561 5.213179 5.523661 3.050447 4.619670 5.601874 5.686083 4.633908 3.026868 6.815045 5.419922 4.375617 6.947993 2.137100 3.110823 4.823925 7.899455 7.959053 5.476115 4.474915 6.813295 1.095782 4.768549 4.841948 5.459222 4.951228 5.005360 7.061193 4.797082 7.282356 2.494325 8.841347 8.935936 6.499895 4.951638 1.767177 1.768858 0.000000 9.868993 9.818630 11.020854 4.935679 2.025487 5.807756 3.720444 5.746187 4.464987 6.293234 5.733123 5.818172 6.621404 7.646474 8.721943 7.539839 6.717956 5.426831 7.102047 4.400976 8.402352 7.994010 9.098991 8.355748 9.783016 4.297357 3.229934 1.087917 6.229722 6.764756 5.487049 8.244675 7.473423 6.634934 6.690733 9.456645 8.798375 10.099408 8.888403 4.276023 3.389308 4.773697 0.000000 10.097128 10.224860 11.531100 5.040563 2.093909 5.891129 2.673655 6.069207 4.530400 5.751417 5.164668 5.501285 7.392304 6.974533 9.349493 8.088938 5.997946 6.108465 8.138966 4.074319 7.602623 7.171874 9.956004 9.399833 10.227854 5.309157 2.672194 1.091093 6.607803 6.524660 4.975312 7.611149 7.782649 5.930331 7.896735 8.607757 7.915959 10.974568 10.070265 5.475091 4.278900 5.913731 1.790852 0.000000 9.606049 9.950306 10.959839 3.950813 2.091170 5.910957 2.671730 5.081116 4.583605 5.290054 5.074869 4.594403 6.511624 6.568342 8.698785 7.387142 6.220302 5.108204 7.195588 4.052889 7.480077 7.329716 9.227133 8.544548 9.727016 4.205692 2.662679 1.091269 6.678013 5.483955 4.038521 7.013151 7.178751 6.409129 6.841395 8.476046 8.234897 10.286434 9.182002 4.623079 3.132492 4.582042 1.790968 1.787768 0.000000 5.723332 4.711911 6.630673 5.748451 4.727644 2.087589 5.940521 5.228448 2.594589 5.789287 4.611103 6.427681 4.720730 6.733235 5.032328 4.531846 4.606726 4.826357 5.358626 3.797138 6.737439 5.768911 5.648512 5.792860 5.396658 5.073926 4.826613 6.053846 1.093103 7.196821 7.034943 7.673391 4.409108 3.985852 5.856469 7.679914 6.110491 6.306859 6.544604 4.522008 5.187281 6.107939 6.118880 6.449126 6.788593 0.000000 4.928307 4.097109 5.621552 4.843222 4.599804 2.090175 5.957004 4.056594 2.579732 5.471540 4.621299 5.769277 3.042333 6.501296 3.648519 3.085960 5.037415 3.376448 3.566362 3.778753 6.811368 6.157882 4.112656 4.070900 4.417515 3.709977 4.790440 5.925679 1.092125 6.389431 6.493193 7.277068 3.289086 4.778893 4.088746 7.764816 6.719859 4.904196 4.849383 3.132895 4.131947 4.650666 5.931827 6.589709 6.450767 1.794616 0.000000 4.010159 2.950551 4.893822 5.651658 5.713204 2.018863 6.602902 4.774334 3.209863 5.528511 4.603756 6.223974 3.948828 6.250027 3.540401 3.298857 4.544364 4.475208 4.668040 4.237936 6.219305 5.425674 4.343959 4.844281 3.658995 5.198790 5.558599 7.130884 1.089511 6.768030 7.048686 7.093836 3.164965 4.187835 5.444339 7.047583 5.759664 4.929697 5.707782 4.811051 5.557833 6.154189 7.304253 7.635793 7.675350 1.789481 1.787588 0.000000 C20H19F3N2O4 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 0 389.2202095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;8;9;4;5;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4507,2.1131,-.3465;4.1227,1.2605,1.5352;5.4221,1.2049,-.2054;-1.7564,-.7849,-1.7221;-3.3842,-1.9936,1.0694;-.2084,.3017,1.7931;-4.4319,-.2757,.062;-.3703,-.6645,-1.5449;-1.3359,-.4678,1.6291;-2.1375,1.6019,-1.1585;-2.125,1.4136,.2348;-2.2932,.4725,-2.1551;1.6221,-1.6043,-.7659;-2.0353,2.9026,-1.6611;3.5498,-.2604,-.199;2.1916,-.3561,-.4787;-2.0142,2.5227,1.0832;.1659,-1.715,-1.0384;2.4406,-2.7409,-.751;-2.218,.0672,.8637;-1.9427,4.0021,-.8123;-1.9333,3.8119,.5684;4.3666,-1.394,-.1909;3.8022,-2.6334,-.4729;4.1298,1.0695,.183;-.5568,-2.9913,-.7142;-3.4578,-.7401,.6224;-4.5447,-2.8264,.8353;.7319,-.3786,2.6432;-1.8411,.7522,-3.1107;-3.3514,.2569,-2.3204;-2.0243,3.0521,-2.7359;1.564,.524,-.454;-1.9982,2.366,2.1553;2.0203,-3.7156,-.9668;-1.8672,5.0009,-1.2279;-1.8554,4.6592,1.2404;5.4224,-1.3084,.0351;4.4243,-3.5208,-.4747;-.1615,-3.4324,.2023;-1.6241,-2.8227,-.5962;-.4109,-3.7146,-1.5243;-4.2893,-3.7958,1.2578;-5.4191,-2.4086,1.3366;-4.7345,-2.9135,-.2358;.3049,-.5295,3.638;1.0244,-1.3353,2.2049;1.5944,.2846,2.7017; 0.2463956 0.1214762 0.0998950 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= 1302 RedAO= T EigKep= 1.06D-06 NBF= 1302 NBsUse= 1295 1.00D-06 EigRej= 7.89D-07 NBFU= 1295 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= 1434 1433 1433 1434 1434 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1483.89225427624 -1483.98525544288 -0.093001166636 -1483.98527189941 -0.000016456527 -1483.98586686360 -0.000594964195 -1483.98592107197 -0.000054208365 -1483.98592739271 -0.000006320747 -1483.98592877563 -0.000001382919 -1483.98592882592 -0.000000050287 -1483.98592883828 -0.000000012357 -1483.98592883878 -0.000000000497 -1483.98592883886 -0.000000000084 -1483.98592883885 0.000000000014 -1483.98592884 12 1.477806750343e+03 -9.375148642752e+03 3.465127321795e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3770479560 LenY= 3768299508 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. PT75384S 2022-05-15T12:38:54.000 -24.71852 -24.71820 -24.71431 -19.18405 -19.17831 -19.17447 -19.12424 -14.38475 -14.36224 -10.43128 -10.31569 -10.23341 -10.22486 -10.22413 -10.21940 -10.21170 -10.20641 -10.20045 -10.19594 -10.19280 -10.19274 -10.19165 -10.18920 -10.18653 -10.18012 -10.17760 -10.17609 -10.17513 -10.16629 -1.31769 -1.23352 -1.22836 -1.12064 -1.10895 -1.09408 -1.03091 -0.90533 -0.89995 -0.87427 -0.86058 -0.79779 -0.77784 -0.76370 -0.76110 -0.74583 -0.73276 -0.70857 -0.69756 -0.68287 -0.64673 -0.63613 -0.63493 -0.60717 -0.60628 -0.59927 -0.59454 -0.58213 -0.56115 -0.54637 -0.53786 -0.52411 -0.51410 -0.50486 -0.49668 -0.49201 -0.49038 -0.48184 -0.48010 -0.47883 -0.47716 -0.46847 -0.46497 -0.45723 -0.45032 -0.44434 -0.44318 -0.43716 -0.43563 -0.42679 -0.42427 -0.42185 -0.41756 -0.41594 -0.41242 -0.40548 -0.39371 -0.38825 -0.38644 -0.38025 -0.37234 -0.36968 -0.36475 -0.36304 -0.35807 -0.35570 -0.34779 -0.31951 -0.30807 -0.29710 -0.28873 -0.28803 -0.27711 -0.27545 -0.25635 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0.32292 0.32540 0.32776 0.33062 0.33175 0.33778 0.33893 0.34073 0.34298 0.34751 0.34872 0.35492 0.35665 0.35812 0.35997 0.36448 0.36797 0.36956 0.37035 0.37297 0.37406 0.37795 0.37998 0.38462 0.38758 0.39262 0.39457 0.39604 0.40347 0.40758 0.41227 0.41394 0.41769 0.41964 0.42450 0.42686 0.42988 0.43350 0.43469 0.44035 0.44217 0.44637 0.44976 0.45130 0.45700 0.45906 0.45993 0.46582 0.46986 0.47032 0.47448 0.47759 0.47795 0.47988 0.48402 0.48729 0.49024 0.49204 0.49608 0.49831 0.50178 0.50396 0.50751 0.51297 0.51479 0.51934 0.52620 0.52774 0.53026 0.53430 0.53667 0.53815 0.54115 0.54828 0.55161 0.55333 0.55885 0.56070 0.56329 0.56558 0.57222 0.57486 0.57745 0.57867 0.58073 0.58315 0.58600 0.58903 0.59269 0.59669 0.59944 0.60272 0.60612 0.60707 0.61080 0.61292 0.61424 0.62026 0.62248 0.62470 0.63305 0.63789 0.63953 0.64666 0.64839 0.65086 0.65848 0.66300 0.66419 0.66499 0.67085 0.67434 0.68044 0.68049 0.68405 0.68994 0.69158 0.69468 0.69790 0.70082 0.70752 0.70824 0.71439 0.71660 0.72082 0.72758 0.73067 0.73262 0.73549 0.73957 0.74426 0.74892 0.74904 0.75277 0.75994 0.76128 0.76510 0.77089 0.77576 0.77713 0.77943 0.78312 0.78719 0.79152 0.79282 0.79991 0.80068 0.80816 0.81114 0.81822 0.81947 0.82090 0.82611 0.83088 0.83420 0.83808 0.84129 0.84927 0.85035 0.85523 0.85832 0.86433 0.86683 0.86935 0.88387 0.88834 0.89107 0.89465 0.89956 0.90028 0.90798 0.91205 0.91503 0.92040 0.92589 0.92939 0.93357 0.93863 0.93982 0.94601 0.95029 0.95807 0.96362 0.97325 0.97848 0.98074 0.98650 0.98836 0.99076 0.99318 0.99736 1.00184 1.00834 1.01642 1.02060 1.02482 1.03206 1.03378 1.04217 1.04398 1.04928 1.05339 1.06042 1.06309 1.06777 1.07363 1.07650 1.08177 1.08525 1.09246 1.09781 1.10255 1.10810 1.11239 1.11505 1.11632 1.12123 1.12347 1.13154 1.13851 1.14003 1.14441 1.14843 1.15115 1.15587 1.16085 1.16530 1.16804 1.17345 1.17554 1.17653 1.18156 1.18294 1.18952 1.19392 1.19754 1.20087 1.20625 1.21045 1.21141 1.21608 1.22082 1.22521 1.22818 1.23144 1.23410 1.24127 1.24430 1.24472 1.24768 1.25211 1.25381 1.25573 1.25953 1.26426 1.26942 1.27133 1.27398 1.27960 1.28312 1.28744 1.28996 1.29382 1.29737 1.30224 1.30522 1.30965 1.31215 1.31690 1.31925 1.32304 1.32675 1.32897 1.33555 1.33896 1.34119 1.34256 1.34666 1.34805 1.35257 1.35532 1.36007 1.36479 1.36770 1.37087 1.37289 1.37587 1.38383 1.38788 1.39082 1.39228 1.39715 1.39879 1.40189 1.40929 1.41089 1.41343 1.42001 1.42333 1.42961 1.43200 1.43611 1.43873 1.44428 1.44615 1.44955 1.45500 1.45541 1.46292 1.46462 1.46805 1.47606 1.47662 1.48405 1.48487 1.48974 1.49631 1.49985 1.50556 1.51026 1.51492 1.51685 1.52103 1.52347 1.53350 1.53592 1.53678 1.54234 1.55123 1.55606 1.56349 1.56535 1.56735 1.57475 1.58230 1.58516 1.59410 1.60271 1.60533 1.61128 1.61696 1.62217 1.62375 1.62532 1.63721 1.64101 1.64382 1.64796 1.65211 1.65570 1.66075 1.67014 1.67365 1.68529 1.68786 1.69401 1.70235 1.70736 1.70855 1.71310 1.71592 1.72222 1.72691 1.73656 1.73952 1.75563 1.76068 1.76240 1.77208 1.77765 1.78235 1.78988 1.79249 1.80358 1.81056 1.81714 1.82171 1.83203 1.84237 1.84759 1.86399 1.86679 1.87653 1.88745 1.89737 1.90169 1.90859 1.91014 1.91616 1.92151 1.92958 1.94261 1.94922 1.96220 1.97047 1.97160 1.97445 1.98661 1.99436 1.99909 2.00553 2.00753 2.01573 2.01905 2.02805 2.03123 2.03582 2.04550 2.05058 2.05618 2.05718 2.06063 2.06649 2.07581 2.08127 2.08770 2.09328 2.09889 2.10712 2.11259 2.12444 2.12873 2.13782 2.13933 2.14072 2.15519 2.17035 2.17397 2.18309 2.18923 2.19889 2.20552 2.21120 2.21697 2.22210 2.22553 2.23546 2.24160 2.25466 2.26030 2.26936 2.28168 2.29313 2.31097 2.31425 2.32040 2.33354 2.34902 2.36238 2.36635 2.37752 2.39516 2.40097 2.40454 2.41056 2.41899 2.43502 2.43921 2.45265 2.47402 2.47835 2.48957 2.49396 2.50874 2.51723 2.52785 2.52974 2.54270 2.54654 2.56247 2.56793 2.58023 2.58778 2.61013 2.61435 2.62099 2.63365 2.64132 2.66377 2.67347 2.68070 2.69137 2.70191 2.72442 2.73320 2.74741 2.75027 2.75306 2.75919 2.77358 2.78211 2.78472 2.79719 2.80883 2.81442 2.82048 2.82481 2.82904 2.83625 2.84729 2.84850 2.85388 2.85833 2.86192 2.86850 2.87811 2.88081 2.89121 2.89728 2.90314 2.90920 2.91204 2.91579 2.91877 2.92763 2.92907 2.93631 2.94052 2.94565 2.95573 2.96028 2.96493 2.96996 2.97747 2.98433 2.98793 2.99045 3.00232 3.00541 3.01053 3.01382 3.01642 3.02665 3.03976 3.04672 3.05496 3.05796 3.06169 3.07147 3.08014 3.08383 3.08823 3.09719 3.10351 3.11124 3.11482 3.13490 3.13852 3.14149 3.15023 3.16219 3.16847 3.17393 3.18332 3.18789 3.18838 3.19680 3.20459 3.20803 3.21329 3.22105 3.22439 3.22806 3.23512 3.23837 3.24239 3.25508 3.25703 3.26521 3.27827 3.28352 3.28819 3.30104 3.30486 3.30686 3.31783 3.32046 3.32309 3.32934 3.33115 3.33663 3.34531 3.35500 3.35988 3.36862 3.37004 3.38220 3.38772 3.39519 3.40041 3.40293 3.41688 3.41841 3.42780 3.43366 3.43861 3.44835 3.45478 3.45670 3.46816 3.47197 3.48044 3.48493 3.49498 3.50121 3.51413 3.51713 3.52947 3.53316 3.53735 3.54994 3.55450 3.55880 3.56392 3.56944 3.57309 3.57910 3.58442 3.59212 3.59322 3.60017 3.60314 3.61526 3.62121 3.62668 3.63522 3.63733 3.64367 3.65138 3.65697 3.66016 3.66958 3.67965 3.68305 3.69453 3.70043 3.70667 3.70889 3.72096 3.73580 3.74197 3.75121 3.75410 3.76812 3.77128 3.77584 3.79524 3.79847 3.80118 3.80823 3.81319 3.81712 3.82695 3.83477 3.84600 3.85069 3.86379 3.88076 3.90069 3.90346 3.91099 3.91869 3.93450 3.93850 3.94342 3.95020 3.97176 3.98008 3.99088 4.00982 4.01730 4.04618 4.04935 4.05800 4.06630 4.09214 4.09829 4.10683 4.13567 4.14091 4.15473 4.16416 4.17204 4.17802 4.19833 4.20487 4.21076 4.21755 4.22837 4.23289 4.24017 4.24261 4.26389 4.27281 4.27550 4.28071 4.29237 4.29311 4.30070 4.31608 4.32083 4.32632 4.33296 4.33645 4.34473 4.35714 4.35950 4.36260 4.36767 4.37944 4.38197 4.38787 4.39213 4.40791 4.41443 4.41601 4.42474 4.43035 4.43330 4.43961 4.44742 4.45029 4.45546 4.46601 4.47649 4.48081 4.48678 4.48805 4.49576 4.50287 4.50738 4.51658 4.52667 4.53667 4.53864 4.54265 4.56119 4.57631 4.57997 4.58534 4.58984 4.59678 4.60539 4.61360 4.62715 4.64076 4.64251 4.64715 4.65627 4.67299 4.67553 4.67919 4.69030 4.69321 4.70827 4.71230 4.71762 4.71881 4.72454 4.73184 4.74063 4.74703 4.75240 4.76108 4.76860 4.78303 4.79907 4.80675 4.81058 4.81551 4.82723 4.84548 4.86070 4.87296 4.91393 4.91624 4.92536 4.93913 4.95059 4.96598 4.97559 4.99176 5.00055 5.04675 5.06695 5.07726 5.10565 5.11348 5.12105 5.13453 5.15798 5.16568 5.19521 5.20774 5.21681 5.23627 5.25612 5.30257 5.30751 5.33654 5.34423 5.36002 5.37701 5.39240 5.40502 5.43028 5.45534 5.45719 5.47840 5.50364 5.54089 5.55305 5.56177 5.58706 5.61675 5.64636 5.65894 5.67345 5.68378 5.68964 5.70962 5.71540 5.74979 5.76591 5.79525 5.82139 5.82887 5.84568 5.84970 5.85149 5.87274 5.87746 5.90222 5.91701 5.93035 5.93300 5.95022 5.95976 5.96409 5.97080 5.97593 5.99186 5.99985 6.01990 6.05570 6.09268 6.12576 6.17042 6.19700 6.21236 6.33877 6.34840 6.37142 6.40683 6.41336 6.48043 6.48669 6.49593 6.51275 6.52616 6.52946 6.53155 6.54023 6.58497 6.59227 6.59510 6.60237 6.61295 6.62022 6.62797 6.63979 6.67576 6.68176 6.72650 6.73907 6.74545 6.78939 6.83746 6.84070 6.85779 6.89830 6.93508 6.98814 7.00045 7.04468 7.08101 7.09765 7.10648 7.10899 7.13807 7.15139 7.17832 7.18227 7.19735 7.19980 7.21555 7.23154 7.24610 7.26152 7.27695 7.27859 7.28527 7.30731 7.31504 7.32208 7.33333 7.33670 7.34326 7.34481 7.35823 7.36453 7.36982 7.38481 7.39926 7.40730 7.41478 7.42306 7.44373 7.44881 7.45347 7.46168 7.46644 7.46842 7.47025 7.48826 7.49998 7.52072 7.53165 7.54306 7.56615 7.60010 7.60537 7.62778 7.63590 7.65097 7.65725 7.67716 7.67884 7.68550 7.69459 7.71908 7.73591 7.74938 7.78892 7.82279 7.83495 7.86746 7.87840 7.89547 7.92838 7.93265 7.94015 7.95400 7.95883 7.96814 7.97318 7.97618 7.97910 7.98702 7.99483 8.00346 8.01655 8.02842 8.05299 8.09622 8.10487 8.12156 8.15867 8.17492 8.17772 8.20038 8.21752 8.27503 8.28481 8.31158 8.33757 8.35119 8.36825 8.37045 8.40853 8.44933 8.48305 8.49984 8.50576 8.53294 8.62297 8.79525 8.90444 8.98096 9.09905 9.13179 9.39253 9.39948 10.33416 10.36544 10.48224 10.50533 10.64525 10.68951 11.12450 11.16601 11.26980 11.29632 14.41230 14.44007 14.46028 14.47834 14.48260 14.50810 14.52104 14.53287 14.53965 14.56106 14.58100 14.69001 14.79394 14.89537 14.92206 14.94884 15.09478 15.15383 15.18676 15.24341 19.28800 19.30218 19.31821 19.35232 19.35479 19.35890 19.37015 19.37862 19.40017 19.45365 19.45939 19.46167 19.61856 19.84350 19.86343 24.04929 24.06455 24.31689 24.32732 24.42200 24.44655 24.45085 24.96213 24.96292 24.97038 24.99419 25.05186 25.12400 25.19818 25.36796 25.37280 25.40958 25.41772 25.78596 25.78718 36.27407 36.28936 50.24198 50.27434 50.31317 50.49876 66.96339 67.03889 67.05662 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 F F F O O O O N N 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 -0.510960 -0.469626 -0.518386 -0.290817 -0.485831 -0.136872 -0.802932 -0.614412 -0.780824 0.518417 0.802062 0.333452 0.526123 -0.617099 0.372088 -0.668549 -0.424741 0.529378 -0.550328 0.748533 -0.425312 -0.294183 -0.451582 -0.209972 1.559726 -0.394298 0.315358 -0.114853 -0.223979 0.149516 0.176766 0.145871 0.211642 0.158291 0.164520 0.153730 0.153851 0.158219 0.156577 0.187669 0.232179 0.181686 0.162789 0.166489 0.184503 0.167073 0.191889 0.177160 -0.00000 0.6171 -5.1834 0.4066 5.2358 -175.1007 -140.4821 -159.8001 -7.4275 1.2340 -1.1436 -16.6397 17.9788 -1.3391 -7.4275 1.2340 -1.1436 72.8904 -21.7528 21.0693 -20.3561 -121.7442 15.1168 -11.2242 23.1418 -6.9375 11.6750 -8636.6198 -3513.2277 -1534.9892 229.7586 -66.6758 129.9318 17.5132 81.6651 -31.8168 -1858.1034 -1656.6633 -895.9420 -53.9387 -28.6819 32.3583 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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) GINC-BELVIS24 APULGAR 2022-05-15T00:00:00.000 0 Single Point trifloxystrobinCONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1483.9859288 RMSD=3.244e-09 Dipole=0.6838751,1.3175802,-1.4281515 Quadrupole=-8.7764008,4.0621399,4.7142609,7.1922098,-7.7244536,-5.3984835 PG=C01 [X(C20H19F3N2O4)] 0 2.8932946125 -1.8431929023 2.0659638534 0 3.6941243832 -2.6113109312 0.198346766 0 5.0129282653 -1.6366502298 1.6237468077 0 -1.5116428172 2.0972245863 0.4930813852 0 -2.895064427 1.3869735915 -2.5866567593 0 -0.3225770021 -1.319075601 -1.1946890759 0 -4.2734343128 1.0130180555 -0.8476114223 0 -0.1908237266 1.6437937484 0.6236029575 0 -1.2480688659 -0.4533383443 -1.7278846928 0 -2.4237162099 0.0690747476 1.5951116245 0 -2.4016321731 -0.7318494575 0.4396350208 0 -2.3031370045 1.5783565571 1.5706044145 0 1.9417441979 1.4416720576 -0.309533168 0 -2.6001593592 -0.5486889901 2.8368097159 0 3.5111812941 -0.2509741938 0.4082621605 0 2.2145582857 0.2485420519 0.3736440103 0 -2.5580883325 -2.1191145579 0.554776767 0 0.5525990231 1.9646152715 -0.3723538586 0 2.9906522592 2.1035622748 -0.9604089306 0 -2.2089590408 -0.1674888096 -0.924646271 0 -2.772243007 -1.9260238185 2.9429583861 0 -2.752451187 -2.7166305158 1.7952381797 0 4.5579903195 0.413701531 -0.2357361726 0 4.2881280664 1.5961029346 -0.9163944577 0 3.7740612057 -1.568356891 1.0762668273 0 0.122757368 2.7954233214 -1.5476328555 0 -3.2337492354 0.7973799223 -1.4402595045 0 -3.8371297022 2.3511259549 -3.1138536771 0 0.7252697089 -1.567476467 -2.14858931 0 -1.9024242351 1.9368876087 2.5227919302 0 -3.2834986819 2.0337281293 1.41181124 0 -2.5980006437 0.0623657958 3.7337034119 0 1.4074644694 -0.2894452527 0.8515784456 0 -2.5322594287 -2.7279588566 -0.3412220922 0 2.8012776834 3.0252475536 -1.4970315468 0 -2.9099229377 -2.3800113576 3.9181453097 0 -2.8790881537 -3.7911568664 1.8645483609 0 5.5633206979 0.0116814657 -0.2078963194 0 5.0909024078 2.1249303913 -1.4168385551 0 0.5847665284 2.4277574034 -2.4652585181 0 -0.9578324699 2.7857874001 -1.6648839602 0 0.4433233523 3.8333057671 -1.4034942654 0 -3.383439135 2.7201398227 -4.0312175437 0 -4.7934553255 1.8705990328 -3.3260314963 0 -3.9785493844 3.1659972827 -2.4019171242 0 0.3196047953 -2.0494908603 -3.041882454 0 1.2318460932 -0.6371617394 -2.414357896 0 1.4182172223 -2.2384910822 -1.6420352414