Gaussian 16 GINC-FUENTE APULGAR Optimization pyribencarb CONF78 octanol EM64L-G16RevC.01 13-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 95 95 678 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C18H20ClN3O3)] C1[X(C18H20ClN3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 341.6638999999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2902,.7328,.4757;1.6512,-2.9976,-.7492;.7811,3.0424,-.2966;-.5332,2.556,1.4679;-1.2691,2.2992,-.664;.551,-2.1974,-.6443;3.6973,-.1208,-1.302;-2.6575,.3352,-.0395;-1.6217,-1.862,.1157;-1.551,-.4902,-.1387;-2.5765,1.8201,-.315;-3.8693,-.252,.3251;-2.8493,-2.4102,.4734;-.4179,-2.7148,.0009;-3.9743,-1.6075,.5752;-.426,-4.078,.6164;3.2314,-1.1468,-.6023;2.6775,-2.2898,-1.4114;4.2502,.911,-.6656;3.2837,-1.1942,.7863;4.3503,.9435,.7209;3.8549,-.1241,1.4525;-.3533,2.6235,.2688;4.7355,2.046,-1.5117;1.7983,3.509,.5834;-.5995,-.0611,-.4226;-3.2468,2.0692,-1.1392;-2.9458,2.3742,.55;-2.9523,-3.4693,.668;-4.9263,-2.0422,.8488;-1.0154,2.3454,-1.6386;.5758,-4.4731,.7627;-.9264,-4.0628,1.5837;-.9678,-4.7822,-.0192;3.4608,-3.03,-1.5938;2.3383,-1.9212,-2.3838;2.8974,-2.0436,1.3335;4.8029,1.7929,1.2155;3.9161,-.1222,2.5333;5.3561,1.6848,-2.3326;3.8939,2.5794,-1.959;5.3158,2.763,-.9329;2.6237,3.8207,-.0518;1.4621,4.3671,1.1672;2.1418,2.7261,1.2588; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3658813/Gau-9749.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3658813/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/octanol/CO #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 pyribencarb CONF78 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 25 25 25 12 6 18 23 25 23 11 23 31 14 17 19 10 11 12 10 13 14 26 27 28 15 15 29 16 30 32 33 34 18 20 35 36 21 24 22 37 22 38 39 40 41 42 43 44 45 1.7353 1.3645 1.4117 1.335 1.4236 1.2144 1.4355 1.3468 1.0082 1.2739 1.3265 1.3324 1.384 1.5124 1.3951 1.397 1.3912 1.4798 1.0817 1.0912 1.0916 1.3824 1.3858 1.0817 1.4957 1.0818 1.0868 1.0892 1.0926 1.5059 1.3904 1.0931 1.0937 1.3905 1.4966 1.3839 1.0817 1.3858 1.0821 1.0826 1.0907 1.0922 1.0889 1.0871 1.091 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 23 11 11 23 2 17 10 10 11 10 10 13 8 8 9 5 5 5 8 8 27 1 1 8 9 9 15 6 6 9 12 12 13 14 14 14 32 32 33 7 7 18 2 2 2 17 17 35 7 7 21 17 17 22 19 19 22 20 20 21 3 3 4 19 19 19 40 40 41 3 3 3 43 43 44 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 25 23 31 31 14 19 11 12 12 13 14 14 9 26 26 8 27 28 27 28 28 8 15 15 15 29 29 9 16 16 13 30 30 32 33 34 33 34 34 18 20 20 17 35 36 35 36 36 21 24 24 22 37 37 22 38 38 21 39 39 4 5 5 40 41 42 41 42 42 43 44 45 44 45 45 109.1599 116.6308 122.0906 118.6561 119.1683 114.4567 119.5244 121.9833 117.527 120.4896 118.5877 120.7058 120.706 122.1485 119.0403 118.8112 114.8835 107.4387 109.3526 109.1969 109.6255 105.9486 119.6752 118.5909 121.7338 120.4593 121.076 118.4616 115.0828 125.6412 119.2737 119.5418 120.441 120.0172 112.4451 110.807 110.534 107.9985 107.5247 107.3282 115.6456 122.6813 121.6434 113.321 105.0508 111.1292 109.8818 109.6357 107.5831 121.62 116.8617 121.5085 118.0309 121.2298 120.7378 118.8539 120.2807 120.8644 119.2869 120.3512 120.3617 124.1594 111.1025 124.7357 111.0301 110.6151 111.8191 106.9768 108.3508 107.8643 105.9798 111.6198 111.8918 108.7338 109.2011 109.3006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 6 6 6 25 25 23 23 23 23 23 23 31 31 31 11 11 31 31 2 2 19 19 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 14 14 10 10 14 14 10 10 13 13 1 1 8 8 9 9 29 29 6 6 6 9 9 9 7 7 7 20 20 20 7 7 18 18 7 7 24 24 7 7 7 21 21 21 17 17 37 37 19 19 38 38 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 6 18 18 18 23 23 25 25 25 11 11 11 11 11 11 23 23 23 23 14 14 17 17 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 24 24 22 22 22 22 22 22 22 22 14 17 35 36 4 5 43 44 45 8 27 28 8 27 28 3 4 3 4 9 16 18 20 21 24 9 26 9 26 5 27 28 5 27 28 1 15 1 15 8 26 8 26 15 29 15 29 6 16 6 16 13 30 13 30 12 30 12 30 32 33 34 32 33 34 2 35 36 2 35 36 22 37 22 37 22 38 22 38 40 41 42 40 41 42 21 39 21 39 20 39 20 39 -176.5822 68.3671 -171.6716 -55.6134 -3.9064 175.5581 -178.9025 -60.6827 62.1662 -84.2575 154.032 39.4756 92.3604 -29.3501 -143.9065 -179.9736 -0.5128 3.4253 -177.1139 -179.6236 -0.1848 -177.5419 0.5028 -0.1412 -179.0169 179.9683 -0.0577 -0.1587 179.8152 -0.8739 119.8765 -124.462 179.2568 -59.9927 55.6687 179.6208 -0.2551 -0.5043 179.6199 0.3183 -179.6557 -179.9555 0.0705 -0.0689 179.2818 -179.7951 -0.4444 -16.6538 163.8691 163.0666 -16.4105 -179.3783 0.6218 0.4988 -179.5011 -0.3286 179.6713 -179.696 0.3039 19.5773 140.5493 -100.5968 -161.0053 -40.0333 78.8205 -150.3353 92.4966 -25.5439 31.5979 -85.5702 156.3893 -0.3867 -179.9397 177.5427 -2.0103 -0.3175 -179.9579 178.506 -1.1344 -49.3901 69.2202 -170.5383 131.7329 -109.6568 10.5847 -0.0866 -179.9368 179.4687 -0.3815 0.4199 -179.7298 -179.9418 -0.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 703 A 678 A 1077 703 2328.8227726644 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 678 RedAO= T EigKep= 1.01D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 6.55D-07 NBFU= 675 Berny optimization. local minimum Step number 27 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00071 0.00218 0.00374 0.00542 0.00726 0.01002 0.01508 0.01567 0.01625 0.01662 0.01773 0.01847 0.01973 0.02174 0.02217 0.02231 0.02241 0.02254 0.02262 0.02270 0.02277 0.02289 0.02298 0.02338 0.02395 0.02418 0.02574 0.02731 0.04588 0.05419 0.06605 0.07011 0.07090 0.07314 0.07364 0.07419 0.07526 0.07941 0.10286 0.10472 0.10705 0.11188 0.12031 0.13617 0.15225 0.15508 0.15767 0.15824 0.15986 0.15990 0.15998 0.16002 0.16008 0.16016 0.16025 0.16036 0.16062 0.16099 0.16176 0.16270 0.16411 0.22051 0.22202 0.22281 0.23241 0.23475 0.23589 0.23830 0.24238 0.24320 0.24908 0.24924 0.25026 0.25135 0.25265 0.25500 0.25967 0.27967 0.29934 0.30449 0.31710 0.32449 0.32812 0.33308 0.34417 0.34473 0.34517 0.34551 0.34650 0.34670 0.34680 0.34720 0.34835 0.34900 0.34939 0.35073 0.35170 0.35475 0.35681 0.35762 0.35782 0.35799 0.35895 0.36897 0.37281 0.38582 0.40662 0.42025 0.42161 0.43525 0.43545 0.44998 0.46088 0.46281 0.47222 0.47565 0.48018 0.48244 0.49034 0.50461 0.54137 0.56288 0.58437 0.58893 0.64382 0.90661 0.97858 5.33289 -4.26515613e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.34460 2.65364 2.70620 2.55650 2.72855 2.31264 2.73872 2.55777 1.90970 2.42715 2.52778 2.54214 2.62859 2.87406 2.64673 2.65072 2.64381 2.80773 2.04431 2.06408 2.06319 2.62435 2.63052 2.04644 2.83950 2.04638 2.05961 2.06010 2.07045 2.86053 2.63781 2.06718 2.06557 2.63949 2.84134 2.62605 2.04571 2.63082 2.04737 2.04970 2.06787 2.06862 2.06259 2.05530 2.06328 2.05932 1.89456 2.02333 2.13369 2.07589 2.05113 1.97714 2.07755 2.12644 2.04665 2.11008 2.07218 2.10159 2.10940 2.13275 2.07754 2.07287 2.00459 1.88040 1.89116 1.90851 1.91070 1.86319 2.09033 2.06251 2.13033 2.09950 2.10974 2.07384 2.00869 2.17126 2.10314 2.08489 2.09690 2.10139 1.93011 1.93846 1.92334 1.90572 1.87719 1.88746 2.02224 2.14409 2.11658 1.97334 1.82169 1.92562 1.92371 1.91891 1.89731 2.12336 2.03413 2.12555 2.06365 2.09868 2.12085 2.07862 2.09523 2.10927 2.07906 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0.00000 0.00002 0.00006 0.00006 0.00007 0.00006 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00029 -0.00028 -0.00030 -0.00028 -0.00028 -0.00030 0.00006 0.00006 0.00008 0.00004 0.00005 0.00007 0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00003 0.00003 0.00003 0.00003 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00003 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 -0.00006 -0.00006 -0.00018 -0.00018 0.00022 0.00022 0.00022 0.00013 0.00011 0.00013 -0.00018 -0.00020 -0.00018 -0.00018 -0.00018 0.00013 0.00012 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00002 -0.00001 -0.00004 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00005 -0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00004 0.00002 0.00003 -0.00007 -0.00006 -0.00007 -0.00006 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00023 -0.00021 -0.00024 -0.00024 -0.00022 -0.00025 0.00022 0.00023 0.00023 0.00020 0.00021 0.00021 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00052 0.00053 0.00048 0.00054 0.00054 0.00050 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00002 0.00001 3.34459 2.65364 2.70617 2.55648 2.72852 2.31264 2.73873 2.55779 1.90970 2.42714 2.52778 2.54214 2.62860 2.87406 2.64673 2.65071 2.64381 2.80774 2.04431 2.06408 2.06320 2.62436 2.63051 2.04644 2.83950 2.04638 2.05961 2.06010 2.07045 2.86054 2.63781 2.06718 2.06557 2.63950 2.84134 2.62606 2.04571 2.63082 2.04737 2.04970 2.06786 2.06862 2.06259 2.05530 2.06328 2.05933 1.89457 2.02333 2.13366 2.07587 2.05112 1.97714 2.07755 2.12645 2.04665 2.11007 2.07219 2.10159 2.10939 2.13274 2.07755 2.07286 2.00461 1.88039 1.89114 1.90852 1.91070 1.86318 2.09034 2.06250 2.13033 2.09949 2.10973 2.07386 2.00868 2.17130 2.10310 2.08490 2.09689 2.10140 1.93013 1.93844 1.92333 1.90574 1.87720 1.88745 2.02226 2.14409 2.11656 1.97332 1.82169 1.92564 1.92372 1.91889 1.89731 2.12336 2.03414 2.12555 2.06365 2.09867 2.12085 2.07862 2.09523 2.10927 2.07906 2.10267 2.10145 2.16088 1.93632 2.18587 1.92725 1.92303 1.95048 1.87053 1.89514 1.89525 1.83735 1.92607 1.92937 1.92344 1.92514 1.92108 -2.98128 1.21906 -2.97326 -0.93786 -0.03385 3.09173 3.11666 -1.09146 1.03786 -1.50021 2.65172 0.64199 1.40915 -0.72210 -2.73183 3.04401 -0.11387 0.13153 -3.02635 -3.13492 -0.00852 -3.10862 0.00822 -0.00097 -3.12453 -3.14084 0.00886 0.00664 -3.12685 0.04731 2.16327 -2.08435 -3.10039 -0.98442 1.05114 3.13448 -0.00007 -0.00128 -3.13583 -0.01288 3.12062 3.12361 -0.02607 0.01253 3.13822 -3.12394 0.00175 -0.43554 2.72059 2.70084 -0.42621 -3.13469 0.00852 -0.00003 -3.14001 -0.00633 3.13365 -3.13234 0.00764 0.54014 2.65891 -1.53304 -2.61741 -0.49864 1.59259 -2.64505 1.60685 -0.48441 0.52087 -1.51042 2.68151 -0.00799 3.13033 3.10755 -0.03732 -0.00619 -3.13586 3.11642 -0.01325 -0.98546 1.07752 -3.09694 2.17420 -2.04601 0.06272 0.00050 3.13981 -3.13777 0.00154 0.00620 -3.13311 3.13578 -0.00353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.001746 0.000304 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.667967e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 25 25 25 12 6 18 23 25 23 11 23 31 14 17 19 10 11 12 10 13 14 26 27 28 15 15 29 16 30 32 33 34 18 20 35 36 21 24 22 37 22 38 39 40 41 42 43 44 45 1.7699 1.4042 1.4321 1.3528 1.4439 1.2238 1.4493 1.3535 1.0106 1.2844 1.3376 1.3452 1.391 1.5209 1.4006 1.4027 1.399 1.4858 1.0818 1.0923 1.0918 1.3887 1.392 1.0829 1.5026 1.0829 1.0899 1.0902 1.0956 1.5137 1.3959 1.0939 1.0931 1.3968 1.5036 1.3896 1.0825 1.3922 1.0834 1.0847 1.0943 1.0947 1.0915 1.0876 1.0918 1.0897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 23 11 11 23 2 17 10 10 11 10 10 13 8 8 9 5 5 5 8 8 27 1 1 8 9 9 15 6 6 9 12 12 13 14 14 14 32 32 33 7 7 18 2 2 2 17 17 35 7 7 21 17 17 22 19 19 22 20 20 21 3 3 4 19 19 19 40 40 41 3 3 3 43 43 44 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 25 23 31 31 14 19 11 12 12 13 14 14 9 26 26 8 27 28 27 28 28 8 15 15 15 29 29 9 16 16 13 30 30 32 33 34 33 34 34 18 20 20 17 35 36 35 36 36 21 24 24 22 37 37 22 38 38 21 39 39 4 5 5 40 41 42 41 42 42 43 44 45 44 45 45 108.5502 115.9284 122.2512 118.9397 117.5212 113.2816 119.0347 121.8362 117.2644 120.8986 118.7273 120.4123 120.8598 122.1975 119.0341 118.7668 114.8544 107.7387 108.3553 109.3497 109.4749 106.7531 119.7668 118.1731 122.0589 120.2924 120.8794 118.8221 115.0895 124.404 120.5008 119.4556 120.1435 120.4009 110.5869 111.0655 110.1991 109.1899 107.5552 108.1436 115.8656 122.8475 121.2714 113.0639 104.3753 110.33 110.2203 109.9453 108.708 121.6593 116.5473 121.7851 118.2385 120.2454 121.5159 119.0963 120.0476 120.8525 119.1212 120.4743 120.4044 123.8091 110.9423 125.2416 110.4222 110.1827 111.7544 107.1733 108.5822 108.5911 105.2717 110.355 110.5442 110.2051 110.303 110.0703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 6 6 6 25 25 23 23 23 23 23 23 31 31 31 11 11 31 31 2 2 19 19 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 14 14 10 10 14 14 10 10 13 13 1 1 8 8 9 9 29 29 6 6 6 9 9 9 7 7 7 20 20 20 7 7 18 18 7 7 24 24 7 7 7 21 21 21 17 17 37 37 19 19 38 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 6 18 18 18 23 23 25 25 25 11 11 11 11 11 11 23 23 23 23 14 14 17 17 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 24 24 22 22 22 22 22 22 22 14 17 35 36 4 5 43 44 45 8 27 28 8 27 28 3 4 3 4 9 16 18 20 21 24 9 26 9 26 5 27 28 5 27 28 1 15 1 15 8 26 8 26 15 29 15 29 6 16 6 16 13 30 13 30 12 30 12 30 32 33 34 32 33 34 2 35 36 2 35 36 22 37 22 37 22 38 22 38 40 41 42 40 41 42 21 39 21 39 20 39 20 -170.8148 69.8512 -170.3517 -53.7319 -1.9293 177.1535 178.559 -62.5485 59.4521 -85.963 151.9262 36.7759 80.7485 -41.3622 -156.5125 174.4192 -6.5138 7.5291 -173.404 -179.6181 -0.4878 -178.1095 0.4713 -0.0563 -179.0235 -179.9561 0.5099 0.3804 -179.1536 2.7123 123.9471 -119.4229 -177.6362 -56.4015 60.2285 179.5929 -0.0044 -0.0739 -179.6713 -0.737 178.7982 178.9704 -1.4944 0.7164 179.8044 -178.9896 0.0983 -24.9508 155.882 154.7503 -24.4169 -179.605 0.4871 -0.0015 -179.9094 -0.3618 179.5459 -179.4684 0.4393 30.961 152.3567 -87.823 -149.9531 -28.5574 91.2629 -151.563 92.0523 -27.7683 29.832 -86.5528 153.6267 -0.4576 179.3553 178.0483 -2.1387 -0.3538 -179.6701 178.5592 -0.757 -56.4925 61.7069 -177.4694 124.5417 -117.2588 3.5648 0.029 179.8976 -179.7815 0.0872 0.3549 -179.5138 179.6655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0478334587 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 0 341.6638999999997 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2.144389 1.081803 2.740261 3.367642 3.386540 2.696252 3.857276 4.130354 4.038767 4.182949 4.995605 4.188465 5.150081 4.767845 2.770173 5.915135 4.329372 0.000000 2.911801 7.152897 4.272480 3.805662 2.063498 5.783214 7.403335 2.146385 4.472396 3.265723 1.092264 2.811796 4.809832 5.717802 4.136116 7.048818 7.342249 7.466872 7.698314 7.585968 7.948256 7.889332 3.281126 8.120607 5.578350 3.523498 0.000000 2.966687 7.240866 3.908554 2.558908 2.070981 5.902424 7.414458 2.147630 4.455729 3.241653 1.091794 2.838450 4.807002 5.696358 4.152535 6.898557 7.251838 7.628772 7.500482 7.176749 7.441442 7.274373 2.609780 8.051501 4.913648 3.477748 1.752867 0.000000 4.853182 4.845960 7.542543 6.705981 6.185217 3.940609 7.747309 3.899545 2.164537 3.402228 5.420273 3.376579 1.082929 2.738900 2.136325 2.693672 6.749414 6.139203 8.572320 6.629401 8.540572 7.611050 6.689908 9.766878 8.421764 4.293771 5.868362 5.867839 0.000000 2.837589 6.869087 7.750207 6.550727 5.905285 5.684666 9.170968 3.416118 3.404109 3.858412 4.689364 2.147478 2.153136 4.660390 1.082897 5.035124 8.389305 7.982760 9.832076 8.283035 9.794904 9.036422 6.626072 10.847316 8.766819 4.940133 4.869782 4.896029 2.462134 0.000000 5.061740 5.950147 2.337285 3.156861 1.010571 4.776691 5.300246 2.989614 4.485431 3.148840 2.130501 4.284190 5.426053 5.219367 5.346785 6.699820 5.517801 5.857483 5.517753 5.954306 5.957584 6.163112 2.029119 5.795960 3.778729 2.623641 2.375091 2.957174 6.450172 6.323721 0.000000 7.866261 2.368181 7.318732 7.063024 7.053213 2.670181 5.608299 5.792969 3.451158 4.530039 7.037736 6.129693 4.049699 2.144153 5.411526 1.089898 4.306171 3.710901 6.470721 3.950634 6.305744 5.142108 7.012450 7.894392 7.733013 4.600281 7.791090 7.554101 3.768064 6.082710 7.172922 0.000000 6.597284 3.689893 7.443683 6.713341 6.737484 3.306524 6.761851 4.975590 2.720445 3.984430 6.372944 4.964656 2.772472 2.150304 4.044748 1.090155 5.547613 5.071976 7.525263 5.114102 7.277002 6.122779 6.821958 8.906330 7.985708 4.444242 7.100030 6.759151 2.334619 4.563203 7.026615 1.776910 0.000000 7.265279 3.065255 7.943748 7.653054 7.214704 2.981941 6.592291 5.543819 3.114081 4.441638 6.947297 5.585466 3.262733 2.143618 4.629852 1.095633 5.406704 4.478732 7.604730 5.370105 7.647301 6.615122 7.492665 8.918188 8.625166 4.812066 7.509124 7.559567 2.691776 5.137159 7.263440 1.763135 1.769952 0.000000 9.838278 2.006309 6.745658 7.720334 7.275097 3.209494 2.952697 7.227583 5.536861 5.876430 7.938061 8.126257 6.704619 4.241118 7.917666 4.582274 2.152360 1.093906 4.156996 3.029088 4.714529 4.256044 7.173121 5.270728 7.051300 5.260268 8.546936 8.713854 6.829400 8.829767 6.929072 4.008787 5.580704 4.826176 0.000000 8.638938 2.081638 5.588906 6.755919 5.897886 2.511877 2.533287 6.027874 4.725414 4.785898 6.599310 7.016170 5.966031 3.761411 7.005668 4.630663 2.148249 1.093053 3.865392 3.390275 4.707979 4.516392 6.010109 4.769650 6.185118 4.107210 7.081774 7.478799 6.303709 7.971115 5.411283 4.446784 5.621462 4.873129 1.777196 0.000000 8.729213 2.569534 5.658401 5.874637 6.334116 3.062012 3.369041 6.176939 4.623385 4.884507 6.888159 7.062001 5.784566 3.534893 6.911932 3.742923 2.154675 2.750701 3.829458 1.082543 3.392407 2.162354 5.806730 5.331046 5.610569 4.311461 7.794595 7.326701 6.012272 7.834453 6.430854 3.038504 4.256925 4.608855 3.142038 3.736525 0.000000 10.267245 6.081545 4.425176 5.448970 6.388286 6.153250 3.366906 7.720520 7.455369 6.868102 7.553569 8.990527 8.770662 6.952858 9.466961 7.723613 3.810570 5.322053 2.154112 3.388630 1.083423 2.158460 5.321998 2.752385 3.419937 5.891189 8.418159 7.784120 9.389077 10.506866 6.438549 7.249790 8.134857 8.627734 5.774569 5.760029 4.304066 0.000000 9.524182 4.915363 5.187106 5.362621 6.528995 5.087546 3.865385 7.044665 6.224746 6.028065 7.321554 8.088085 7.400752 5.554206 8.257449 5.950565 3.383224 4.684383 3.393269 2.153240 2.154773 1.084653 5.544243 4.684940 4.509517 5.287193 8.322549 7.499166 7.829135 9.211818 6.780863 5.357316 6.203069 6.934645 5.098967 5.482072 2.505644 2.496730 0.000000 11.284299 6.272727 5.292246 7.247462 7.061593 6.528455 2.705673 8.632561 8.338952 7.731717 8.395213 9.978695 9.735200 7.719129 10.480787 8.690279 3.982912 4.960122 2.146248 4.738375 3.272965 4.445239 6.518851 1.094270 4.980857 6.665882 8.934115 8.989686 10.350390 11.557868 6.587744 8.288773 9.445047 9.284749 5.203228 4.836401 5.793714 3.544441 5.366374 0.000000 9.859447 6.128226 3.695004 5.813282 5.487759 5.994711 2.737606 7.313227 7.438257 6.602085 6.879271 8.697605 8.806470 7.111424 9.368180 8.288644 3.995667 5.008234 2.143537 4.717975 3.229748 4.401643 4.979677 1.094665 3.568961 5.528730 7.370200 7.449291 9.555508 10.448207 5.005913 8.085262 8.955339 8.933565 5.589380 4.737915 5.769714 3.481101 5.308083 1.761557 0.000000 10.939521 6.870300 4.510426 6.320594 6.591487 6.912260 3.348160 8.382135 8.392825 7.626196 7.968547 9.758542 9.771211 7.957866 10.389146 8.964444 4.468223 5.761143 2.160679 4.790140 2.650396 4.036732 5.773946 1.091473 3.787446 6.550492 8.601233 8.369936 10.475735 11.468857 6.317970 8.595527 9.554520 9.717231 6.185956 5.789315 5.862704 2.414166 4.738219 1.774809 1.775228 0.000000 8.614796 6.754678 2.023610 3.734587 4.252650 6.243963 4.090064 6.312083 6.972235 5.905801 5.617617 7.681882 8.227360 7.016977 8.540860 8.216278 4.832275 6.081467 3.189439 4.901095 3.215509 4.165203 3.244158 3.004410 1.087620 4.920582 6.286516 5.831389 9.102610 9.588257 4.240765 8.134082 8.584999 9.065944 6.892944 6.050598 5.806282 3.026326 4.662445 4.073704 2.667803 2.811594 0.000000 7.878551 7.617927 2.091326 2.714838 3.906818 6.882587 5.558005 5.950139 7.039543 5.865589 5.060819 7.209595 8.119527 7.381672 8.197449 8.559902 6.026918 7.228837 4.746709 5.823682 4.429118 5.037259 2.685706 4.773795 1.091841 5.078219 5.780175 4.945260 9.059900 9.170768 4.266958 8.603536 8.716737 9.477974 8.130469 7.259836 6.535812 4.125831 5.230116 5.852556 4.429842 4.492402 1.787547 0.000000 7.772231 6.082508 2.092059 2.652996 3.924043 5.500962 4.216549 5.472066 5.955903 5.005381 5.026890 6.748463 7.143107 6.029824 7.491463 7.089453 4.461339 5.735704 3.473684 4.083592 2.921273 3.296148 2.665608 4.004659 1.089748 4.131786 5.922391 5.083837 7.973550 8.508806 4.259718 7.005785 7.294629 8.044839 6.594412 5.951072 4.773298 2.852443 3.510032 5.083844 3.937502 3.911510 1.786892 1.787820 0.000000 C18H20ClN3O3 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 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4191,-1.0456,-.1235;-1.4599,3.1311,-.5346;-.9353,-2.9367,-.3112;.6066,-2.8163,1.3557;1.1665,-2.3978,-.8244;-.3745,2.2419,-.5913;-3.7607,.3865,-.9975;2.7264,-.5168,-.2813;1.8174,1.7297,.0483;1.6503,.3621,-.215;2.5358,-1.9982,-.5683;4.0037,.0154,-.0651;3.1096,2.2197,.2657;.6416,2.6372,.0877;4.2049,1.3626,.2053;.6957,3.9222,.8646;-3.1464,1.3572,-.3121;-2.5966,2.5014,-1.1365;-4.3071,-.6424,-.3249;-3.0363,1.3483,1.0794;-4.2475,-.7217,1.0684;-3.5997,.2865,1.7768;.3088,-2.7172,.1728;-4.9633,-1.713,-1.1518;-1.9253,-3.3488,.6557;.6496,-.021,-.3637;3.1325,-2.2777,-1.4394;2.9132,-2.5833,.2726;3.279,3.2698,.4687;5.2066,1.7414,.3661;.7773,-2.248,-1.7449;-.2941,4.188,1.2353;1.3841,3.8426,1.7062;1.0378,4.7397,.2203;-3.3391,3.3007,-1.2166;-2.3486,2.1512,-2.1418;-2.5207,2.1512,1.5908;-4.6919,-1.5651,1.5832;-3.534,.2422,2.8585;-5.7388,-1.2802,-1.7911;-4.2278,-2.1855,-1.8106;-5.4178,-2.4846,-.5277;-2.8508,-3.449,.0932;-1.6476,-4.3073,1.0987;-2.036,-2.5949,1.4348; 0.2772265 0.1345756 0.0985406 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 678 RedAO= T EigKep= 1.19D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 7.55D-07 NBFU= 675 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 -7.15582786e-01 4.28476226e-01 -7.63846880e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013200007 0.007964892 0.001387025 0.008957361 -0.018009997 0.002606763 0.006805062 0.002275129 -0.010739159 -0.001901573 -0.000162608 0.016533437 -0.000202519 0.001816058 -0.005232772 -0.006039304 0.014091816 -0.005278172 -0.000735646 0.000143919 -0.011694987 0.000729448 0.001229600 -0.000471436 0.002038737 -0.001053384 -0.000808931 0.004130932 0.002698488 -0.001388984 -0.006512875 0.000376647 0.000206501 0.004940023 -0.003982890 -0.000434084 -0.002179837 -0.005295885 0.001482146 -0.008982777 -0.002366897 0.005816280 -0.003670994 -0.003210059 0.001348845 0.002081127 -0.004478598 0.002345621 -0.002123107 -0.005457555 0.002143726 0.008603693 0.002371147 -0.007644564 0.003787804 0.006802010 0.001190103 -0.001151430 -0.003444000 0.003349983 0.001741618 0.003395950 0.003033300 0.000411776 0.000273118 0.005124284 -0.005165684 -0.002206375 -0.006497179 0.001594571 0.003466132 -0.001570512 0.010877934 0.004221493 0.006249373 -0.000036238 0.000319374 0.000772008 -0.000932196 0.000029420 -0.000998346 0.000935395 0.000111987 0.001179183 0.000024172 -0.000444356 0.000182764 -0.001144110 0.000274802 0.000283009 0.002411231 0.000481514 -0.000664820 0.002270799 0.001009627 -0.001246450 -0.001134641 0.000654700 0.001382176 -0.001109298 -0.000775111 -0.001628114 0.000387282 -0.001215007 0.000730692 -0.001552009 0.000178509 0.000339312 -0.001200496 -0.001212436 -0.001062161 0.000333827 0.000886866 0.000310006 0.000082334 0.000017870 0.001547716 0.000935222 -0.001452431 -0.001324453 -0.002251071 0.000337837 -0.000730631 0.000924177 0.001225120 0.001424646 0.000463891 -0.000383566 -0.001726872 -0.002636044 0.000414732 0.000201109 -0.001606558 -0.001917598 -0.000027384 0.018009997 0.004308645 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1548.45829997016 -1548.45830054753 -0.000000577368 -1548.45830054356 0.000000003973 -1548.45830055622 -0.000000012657 -1548.45830055652 -0.000000000308 -1548.45830055672 -0.000000000197 -1548.45830055651 0.000000000212 -1548.45830055646 0.000000000053 -1548.45830056 8 1.542805794994e+03 -8.259708733497e+03 2.854303607087e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323619029 LenY= 11323124117 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) PT107928.600S 2022-05-14T02:51:23.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.395358 0.162958 -0.127497 -0.413388 -0.385770 -0.297840 -0.032896 -0.030447 0.700328 -0.388743 -0.488667 0.408472 -0.625621 -0.068814 -0.483289 -0.719617 -0.193641 -0.044466 0.041086 0.008905 -0.130351 -0.445976 0.026577 -0.436327 -0.218018 0.181767 0.210827 0.221926 0.171447 0.173513 0.335592 0.180760 0.185090 0.197579 0.206386 0.188954 0.161916 0.159760 0.163103 0.167109 0.184117 0.159162 0.180451 0.175524 0.182699 -0.00000 -101.56040 -19.17250 -19.16847 -19.10680 -14.36167 -14.34475 -14.31080 -10.32723 -10.24340 -10.22567 -10.22267 -10.21876 -10.21656 -10.21620 -10.21584 -10.20209 -10.19797 -10.18996 -10.18861 -10.18683 -10.18402 -10.17642 -10.17598 -10.16903 -10.16081 -9.47505 -7.23940 -7.23007 -7.22960 -1.11501 -1.09539 -1.02289 -0.95065 -0.94249 -0.90632 -0.89191 -0.84229 -0.80445 -0.79500 -0.78748 -0.75498 -0.73986 -0.72415 -0.70994 -0.68679 -0.68497 -0.62993 -0.62189 -0.61313 -0.59798 -0.59005 -0.56055 -0.55269 -0.52741 -0.51281 -0.51155 -0.49977 -0.49082 -0.48921 -0.48259 -0.47168 -0.46135 -0.45592 -0.44911 -0.44388 -0.43891 -0.43672 -0.43245 -0.42665 -0.42245 -0.41964 -0.41016 -0.40388 -0.40074 -0.39176 -0.38553 -0.38091 -0.37614 -0.37093 -0.36616 -0.36491 -0.35818 -0.35795 -0.34337 -0.32422 -0.31267 -0.29807 -0.28999 -0.28826 -0.28245 -0.27310 -0.26607 -0.26437 -0.25329 -0.23635 -0.05455 -0.03502 -0.02384 -0.02072 0.00058 0.00357 0.01153 0.01514 0.01886 0.02062 0.02429 0.02946 0.03276 0.03619 0.03660 0.04165 0.04427 0.04950 0.05487 0.05681 0.05832 0.06288 0.06676 0.06943 0.07015 0.07403 0.07879 0.07939 0.08128 0.08906 0.09256 0.09576 0.09930 0.09953 0.10466 0.10671 0.11249 0.11413 0.11677 0.11926 0.12240 0.12424 0.12687 0.12991 0.13284 0.13745 0.14080 0.14320 0.14818 0.15192 0.15328 0.15554 0.15810 0.16065 0.16394 0.16472 0.16882 0.16961 0.17311 0.17699 0.17908 0.18011 0.18296 0.18537 0.18632 0.19329 0.19419 0.19658 0.19904 0.20161 0.20486 0.20534 0.20911 0.21125 0.21361 0.21624 0.22172 0.22281 0.22506 0.22638 0.23071 0.23251 0.23346 0.23673 0.23974 0.24229 0.24348 0.24535 0.24869 0.25240 0.25314 0.25633 0.25881 0.26023 0.26497 0.26600 0.26968 0.27067 0.27587 0.27633 0.27908 0.28152 0.28542 0.28634 0.28995 0.29296 0.29408 0.29831 0.30077 0.30725 0.30888 0.31379 0.31445 0.31750 0.32115 0.32276 0.32498 0.32960 0.33224 0.33645 0.33906 0.34151 0.34690 0.35411 0.35765 0.35902 0.35964 0.36467 0.36887 0.37005 0.37840 0.38696 0.39210 0.39698 0.40138 0.41020 0.41340 0.41630 0.42213 0.42527 0.43218 0.44000 0.44713 0.44801 0.45829 0.46270 0.46891 0.47721 0.47949 0.48288 0.48779 0.49647 0.50268 0.51248 0.51622 0.52740 0.53089 0.53454 0.54125 0.54322 0.54998 0.55740 0.55843 0.56175 0.56516 0.57677 0.57860 0.58383 0.58874 0.59244 0.59633 0.60420 0.60861 0.61652 0.62100 0.62157 0.62487 0.63408 0.63522 0.64341 0.64487 0.65201 0.65576 0.66136 0.66648 0.67151 0.67404 0.67766 0.68107 0.69306 0.69462 0.70137 0.70298 0.70691 0.71156 0.71770 0.71841 0.72348 0.73228 0.73520 0.74065 0.74594 0.74726 0.75312 0.75684 0.75917 0.76768 0.77047 0.77139 0.77795 0.78445 0.78599 0.79626 0.80274 0.80606 0.82315 0.82867 0.84368 0.84617 0.85524 0.86027 0.86397 0.87056 0.87509 0.87708 0.88509 0.89401 0.89908 0.90005 0.90590 0.91068 0.91681 0.91908 0.92567 0.92840 0.93343 0.94288 0.95040 0.95843 0.96018 0.96796 0.97258 0.97609 0.98994 0.99570 1.00697 1.00967 1.01285 1.03212 1.03460 1.04274 1.04877 1.05915 1.06471 1.06885 1.08183 1.08983 1.09131 1.09589 1.10354 1.12330 1.12906 1.14204 1.15598 1.16370 1.17333 1.17764 1.17978 1.19167 1.19417 1.21120 1.22441 1.23374 1.24052 1.25284 1.26580 1.27513 1.28229 1.28794 1.29173 1.30488 1.30673 1.31218 1.32975 1.33996 1.34776 1.35001 1.37056 1.39293 1.40332 1.41196 1.41272 1.43270 1.43993 1.45048 1.45346 1.46291 1.46764 1.47223 1.47836 1.49684 1.49995 1.51492 1.52715 1.53316 1.54002 1.54818 1.55224 1.55749 1.56522 1.56916 1.57766 1.57859 1.58683 1.59673 1.60299 1.60967 1.61572 1.61920 1.62978 1.63445 1.64463 1.64724 1.65034 1.66254 1.67293 1.68682 1.69711 1.70213 1.70874 1.71432 1.71841 1.72217 1.72689 1.73009 1.73472 1.74804 1.75352 1.75939 1.76521 1.77732 1.78176 1.78511 1.79448 1.80455 1.81125 1.83609 1.84650 1.85630 1.86336 1.86932 1.87313 1.87759 1.88296 1.88760 1.89861 1.90779 1.91214 1.91914 1.92486 1.92902 1.93979 1.95195 1.95792 1.97204 1.97939 1.98505 1.99427 2.00257 2.02325 2.02502 2.03765 2.05332 2.06513 2.06758 2.07533 2.09001 2.10626 2.11162 2.11832 2.12407 2.14079 2.15183 2.16319 2.16894 2.17985 2.19325 2.19836 2.20403 2.21576 2.22136 2.23826 2.24593 2.24920 2.27412 2.29394 2.30563 2.31943 2.33242 2.34152 2.36315 2.38493 2.39501 2.40421 2.42529 2.43464 2.43788 2.45150 2.45811 2.47192 2.47568 2.48735 2.49266 2.50785 2.51762 2.52315 2.53899 2.54127 2.54726 2.55358 2.56846 2.57066 2.57707 2.58835 2.59226 2.59981 2.61042 2.61341 2.63262 2.64087 2.64323 2.65518 2.66102 2.67198 2.68068 2.68488 2.69457 2.70025 2.71218 2.72257 2.73986 2.74614 2.74972 2.76245 2.76481 2.77524 2.77790 2.78948 2.80024 2.80107 2.80672 2.82275 2.83450 2.84476 2.84910 2.85054 2.85612 2.87393 2.88392 2.89177 2.91703 2.91952 2.92777 2.93469 2.94498 2.95333 2.96364 2.96996 2.97601 2.99799 3.01106 3.01975 3.02903 3.04328 3.05566 3.06783 3.07068 3.07672 3.08239 3.10681 3.10772 3.13387 3.15569 3.16819 3.18172 3.19720 3.22447 3.23291 3.23912 3.26700 3.30098 3.33970 3.35800 3.36823 3.37205 3.39614 3.41718 3.44445 3.45465 3.49106 3.51962 3.55236 3.56435 3.58204 3.60275 3.63584 3.66270 3.69851 3.79940 3.80317 3.80370 3.82304 3.82726 3.83861 3.84274 3.84820 3.85714 3.89514 3.91316 3.94931 3.97249 3.98585 3.98803 4.01812 4.04445 4.06236 4.07829 4.10500 4.13749 4.19547 4.20606 4.27246 4.28610 4.33684 4.45903 4.49535 4.50773 4.74631 4.82570 4.85045 4.96544 5.06625 5.09948 5.11297 5.23253 5.27057 5.41757 5.48302 5.71112 5.74396 5.87507 9.79851 23.54182 23.70549 23.83847 23.87027 23.88940 23.89652 23.91366 23.92149 23.93127 23.95563 23.97428 23.98483 24.01633 24.03948 24.08481 24.09489 24.15796 24.16574 25.85085 26.19579 26.66862 35.57826 35.61255 35.69239 49.91208 49.94525 50.02794 215.79420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.410066 0.089302 -0.141292 -0.417936 -0.350294 -0.230474 -0.023860 0.064357 0.658458 -0.318260 -0.567803 0.416328 -0.651597 -0.187089 -0.461027 -0.706632 -0.292518 -0.093357 0.006797 0.151008 -0.054614 -0.519715 0.041178 -0.427067 -0.211631 0.189777 0.208526 0.224388 0.174741 0.177567 0.327860 0.182606 0.181406 0.201337 0.208572 0.192935 0.163565 0.160637 0.165225 0.171089 0.186230 0.158660 0.183616 0.177792 0.181142 -0.00000 -7.12997338e-01 6.06919796e-01 1.26456634e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8123 1.5426 0.3214 2.4015 -146.5103 -141.0880 -155.2512 18.6533 -11.5863 12.5366 1.1062 6.5285 -7.6347 18.6533 -11.5863 12.5366 -52.2012 16.1694 -2.1783 -6.3743 -15.4332 27.6305 -12.3825 0.9357 -4.2968 27.8627 -9280.3041 -4099.1202 -767.7856 299.8294 -24.5823 142.9177 55.0338 -71.3370 39.3214 -2000.6972 -1675.0472 -855.6455 4.6594 -15.4184 -9.7518 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1548.4583006 3.168E-9 4.907E-6 0.8639804,7.1929988,-8.0569792,12.3372128,9.01529,-9.4578951 C01[X(C18H20Cl1N3O3)] 0.75546 -0.5663294 0.0354868 0.000003510 -0.000002690 0.000003190 0.000014740 0.000008041 -0.000012485 0.000000953 -0.000001065 0.000015908 -0.000000805 -0.000004254 0.000009489 -0.000006856 0.000004599 -0.000005244 -0.000003367 0.000001379 0.000003184 -0.000000704 0.000001842 -0.000003178 -0.000003517 -0.000001189 0.000001526 0.000001442 0.000010056 -0.000003067 0.000003243 -0.000004863 0.000001603 0.000000244 -0.000006256 0.000002201 -0.000005456 0.000015271 0.000001355 -0.000012117 -0.000001887 0.000002631 -0.000001338 -0.000003244 0.000003387 0.000008841 -0.000010733 0.000002982 -0.000000440 -0.000000605 0.000000034 0.000000930 0.000003216 -0.000003384 -0.000014352 -0.000014303 0.000007283 -0.000001226 0.000001977 -0.000002821 0.000001088 -0.000003266 -0.000002133 -0.000001060 0.000001338 0.000000601 0.000000871 0.000000740 -0.000000100 0.000015858 0.000010751 -0.000007391 0.000000670 0.000000533 -0.000001813 -0.000008644 -0.000005723 -0.000014956 -0.000000201 -0.000000289 -0.000000298 0.000000057 0.000001912 0.000003066 -0.000000210 0.000001266 0.000004166 0.000001367 0.000000962 0.000001589 -0.000001533 0.000001388 0.000001540 0.000000270 -0.000002081 0.000001536 0.000000159 -0.000000694 -0.000001203 0.000001134 -0.000000147 0.000000406 -0.000000208 0.000000062 -0.000001535 -0.000000528 -0.000000454 -0.000002238 0.000001552 0.000002034 -0.000004069 -0.000000273 -0.000001461 -0.000001841 0.000000581 -0.000000497 -0.000001724 0.000001285 -0.000001138 -0.000001260 -0.000001452 -0.000000207 -0.000002343 -0.000001198 0.000000628 -0.000000119 -0.000000210 0.000000317 -0.000001056 0.000001977 -0.000000491 0.000001256 0.000001077 0.000001124 0.000002397 0.000003847 -0.000001903 0.000002927 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3984,.7059,.3947;1.6433,-3.0213,-.8127;.792,2.9898,-.2789;-.5804,2.7113,1.5126;-1.3134,2.3427,-.6247;.5077,-2.1991,-.7332;3.7294,-.1249,-1.3598;-2.7055,.35,-.0266;-1.6418,-1.8473,.1219;-1.5789,-.463,-.0953;-2.628,1.8502,-.2647;-3.9247,-.2676,.2797;-2.8782,-2.4237,.4327;-.417,-2.6817,.0162;-4.022,-1.634,.5081;-.3251,-3.9963,.7381;3.2379,-1.1569,-.6651;2.6815,-2.3005,-1.486;4.275,.9093,-.6946;3.256,-1.2079,.7297;4.3395,.9316,.7005;3.8189,-.1409,1.4195;-.3875,2.676,.3046;4.7895,2.049,-1.5295;1.8413,3.4247,.6125;-.62,-.0137,-.3163;-3.3175,2.1256,-1.0658;-2.9596,2.3785,.6314;-2.9672,-3.4893,.6041;-4.9811,-2.0794,.7413;-1.0027,2.2523,-1.582;.7084,-4.2147,1.0067;-.9365,-3.9913,1.6407;-.6772,-4.8081,.092;3.4584,-3.049,-1.6671;2.3223,-1.928,-2.4489;2.8368,-2.0599,1.2497;4.7799,1.7804,1.2097;3.8506,-.1421,2.5037;5.5265,1.6894,-2.254;3.9704,2.5001,-2.0985;5.2541,2.8227,-.9156;2.7038,3.603,-.0257;1.5507,4.3468,1.1199;2.0666,2.6499,1.3449; Gaussian 16 GINC-FUENTE APULGAR Optimization pyribencarb CONF78 octanol EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] 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 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3984,.7059,.3947;1.6433,-3.0213,-.8127;.792,2.9898,-.2789;-.5804,2.7113,1.5126;-1.3134,2.3427,-.6247;.5077,-2.1991,-.7332;3.7294,-.1249,-1.3598;-2.7055,.35,-.0266;-1.6418,-1.8473,.1219;-1.5789,-.463,-.0953;-2.628,1.8502,-.2647;-3.9247,-.2676,.2797;-2.8782,-2.4237,.4327;-.417,-2.6817,.0162;-4.022,-1.634,.5081;-.3251,-3.9963,.7381;3.2379,-1.1569,-.6651;2.6815,-2.3005,-1.486;4.275,.9093,-.6946;3.256,-1.2079,.7297;4.3395,.9316,.7005;3.8189,-.1409,1.4195;-.3875,2.676,.3046;4.7895,2.049,-1.5295;1.8413,3.4247,.6125;-.62,-.0137,-.3163;-3.3175,2.1256,-1.0658;-2.9596,2.3785,.6314;-2.9672,-3.4893,.6041;-4.9811,-2.0794,.7413;-1.0027,2.2523,-1.582;.7084,-4.2147,1.0067;-.9365,-3.9913,1.6407;-.6772,-4.8081,.092;3.4584,-3.049,-1.6671;2.3223,-1.928,-2.4489;2.8368,-2.0599,1.2497;4.7799,1.7804,1.2097;3.8506,-.1421,2.5037;5.5265,1.6894,-2.254;3.9704,2.5001,-2.0985;5.2541,2.8227,-.9156;2.7038,3.603,-.0257;1.5507,4.3468,1.1199;2.0666,2.6499,1.3449; Optimization pyribencarb CONF78 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/octanol/CONF78/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 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 25 25 25 12 6 18 23 25 23 11 23 31 14 17 19 10 11 12 10 13 14 26 27 28 15 15 29 16 30 32 33 34 18 20 35 36 21 24 22 37 22 38 39 40 41 42 43 44 45 1.7699 1.4042 1.4321 1.3528 1.4439 1.2238 1.4493 1.3535 1.0106 1.2844 1.3376 1.3452 1.391 1.5209 1.4006 1.4027 1.399 1.4858 1.0818 1.0923 1.0918 1.3887 1.392 1.0829 1.5026 1.0829 1.0899 1.0902 1.0956 1.5137 1.3959 1.0939 1.0931 1.3968 1.5036 1.3896 1.0825 1.3922 1.0834 1.0847 1.0943 1.0947 1.0915 1.0876 1.0918 1.0897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 23 11 11 23 2 17 10 10 11 10 10 13 8 8 9 5 5 5 8 8 27 1 1 8 9 9 15 6 6 9 12 12 13 14 14 14 32 32 33 7 7 18 2 2 2 17 17 35 7 7 21 17 17 22 19 19 22 20 20 21 3 3 4 19 19 19 40 40 41 3 3 3 43 43 44 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 25 23 31 31 14 19 11 12 12 13 14 14 9 26 26 8 27 28 27 28 28 8 15 15 15 29 29 9 16 16 13 30 30 32 33 34 33 34 34 18 20 20 17 35 36 35 36 36 21 24 24 22 37 37 22 38 38 21 39 39 4 5 5 40 41 42 41 42 42 43 44 45 44 45 45 108.5502 115.9284 122.2512 118.9397 117.5212 113.2816 119.0347 121.8362 117.2644 120.8986 118.7273 120.4123 120.8598 122.1975 119.0341 118.7668 114.8544 107.7387 108.3553 109.3497 109.4749 106.7531 119.7668 118.1731 122.0589 120.2924 120.8794 118.8221 115.0895 124.404 120.5008 119.4556 120.1435 120.4009 110.5869 111.0655 110.1991 109.1899 107.5552 108.1436 115.8656 122.8475 121.2714 113.0639 104.3753 110.33 110.2203 109.9453 108.708 121.6593 116.5473 121.7851 118.2385 120.2454 121.5159 119.0963 120.0476 120.8525 119.1212 120.4743 120.4044 123.8091 110.9423 125.2416 110.4222 110.1827 111.7544 107.1733 108.5822 108.5911 105.2717 110.355 110.5442 110.2051 110.303 110.0703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 6 6 6 25 25 23 23 23 23 23 23 31 31 31 11 11 31 31 2 2 19 19 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 14 14 10 10 14 14 10 10 13 13 1 1 8 8 9 9 29 29 6 6 6 9 9 9 7 7 7 20 20 20 7 7 18 18 7 7 24 24 7 7 7 21 21 21 17 17 37 37 19 19 38 38 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 6 18 18 18 23 23 25 25 25 11 11 11 11 11 11 23 23 23 23 14 14 17 17 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 24 24 22 22 22 22 22 22 22 22 14 17 35 36 4 5 43 44 45 8 27 28 8 27 28 3 4 3 4 9 16 18 20 21 24 9 26 9 26 5 27 28 5 27 28 1 15 1 15 8 26 8 26 15 29 15 29 6 16 6 16 13 30 13 30 12 30 12 30 32 33 34 32 33 34 2 35 36 2 35 36 22 37 22 37 22 38 22 38 40 41 42 40 41 42 21 39 21 39 20 39 20 39 -170.8148 69.8512 -170.3517 -53.7319 -1.9293 177.1535 178.559 -62.5485 59.4521 -85.963 151.9262 36.7759 80.7485 -41.3622 -156.5125 174.4192 -6.5138 7.5291 -173.404 -179.6181 -0.4878 -178.1095 0.4713 -0.0563 -179.0235 -179.9561 0.5099 0.3804 -179.1536 2.7123 123.9471 -119.4229 -177.6362 -56.4015 60.2285 179.5929 -0.0044 -0.0739 -179.6713 -0.737 178.7982 178.9704 -1.4944 0.7164 179.8044 -178.9896 0.0983 -24.9508 155.882 154.7503 -24.4169 -179.605 0.4871 -0.0015 -179.9094 -0.3618 179.5459 -179.4684 0.4393 30.961 152.3567 -87.823 -149.9531 -28.5574 91.2629 -151.563 92.0523 -27.7683 29.832 -86.5528 153.6267 -0.4576 179.3553 178.0483 -2.1387 -0.3538 -179.6701 178.5592 -0.757 -56.4925 61.7069 -177.4694 124.5417 -117.2588 3.5648 0.029 179.8976 -179.7815 0.0872 0.3549 -179.5138 179.6655 -0.2032 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00066 0.00180 0.00216 0.00312 0.00455 0.00662 0.00760 0.00895 0.01341 0.01514 0.01605 0.01731 0.01764 0.01802 0.01938 0.02029 0.02133 0.02220 0.02266 0.02331 0.02427 0.02511 0.02607 0.02752 0.02776 0.02903 0.02960 0.03102 0.04943 0.04977 0.05472 0.05500 0.05595 0.05659 0.05706 0.06517 0.07178 0.08263 0.08324 0.08411 0.09515 0.10108 0.10835 0.11492 0.11633 0.11720 0.11785 0.12033 0.12062 0.12121 0.12206 0.12648 0.12671 0.13899 0.14275 0.14336 0.14652 0.14929 0.15025 0.15373 0.18246 0.18430 0.18680 0.18805 0.19008 0.19302 0.19635 0.19752 0.19885 0.20725 0.20997 0.21681 0.22052 0.22625 0.22732 0.23233 0.24401 0.24779 0.25338 0.26855 0.27798 0.29635 0.30158 0.30890 0.31152 0.31737 0.32555 0.33012 0.33139 0.33337 0.33380 0.33503 0.33685 0.33712 0.33812 0.33925 0.34303 0.34449 0.34721 0.34767 0.34999 0.35508 0.35614 0.35922 0.36080 0.36098 0.36380 0.36725 0.37088 0.37265 0.39523 0.42479 0.42875 0.44071 0.44604 0.45546 0.46368 0.46641 0.46742 0.46772 0.47594 0.49324 0.50319 0.51142 0.53755 0.71564 0.78388 1.85609 Angle between quadratic step and forces= 85.73 degrees. 1 2 0.00070488 0.00000019 0.00000013 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.34460 2.65364 2.70620 2.55650 2.72855 2.31264 2.73872 2.55777 1.90970 2.42715 2.52778 2.54214 2.62859 2.87406 2.64673 2.65072 2.64381 2.80773 2.04431 2.06408 2.06319 2.62435 2.63052 2.04644 2.83950 2.04638 2.05961 2.06010 2.07045 2.86053 2.63781 2.06718 2.06557 2.63949 2.84134 2.62605 2.04571 2.63082 2.04737 2.04970 2.06787 2.06862 2.06259 2.05530 2.06328 2.05932 1.89456 2.02333 2.13369 2.07589 2.05113 1.97714 2.07755 2.12644 2.04665 2.11008 2.07218 2.10159 2.10940 2.13275 2.07754 2.07287 2.00459 1.88040 1.89116 1.90851 1.91070 1.86319 2.09033 2.06251 2.13033 2.09950 2.10974 2.07384 2.00869 2.17126 2.10314 2.08489 2.09690 2.10139 1.93011 1.93846 1.92334 1.90572 1.87719 1.88746 2.02224 2.14409 2.11658 1.97334 1.82169 1.92562 1.92371 1.91891 1.89731 2.12336 2.03413 2.12555 2.06365 2.09868 2.12085 2.07862 2.09523 2.10927 2.07906 2.10267 2.10145 2.16088 1.93631 2.18588 1.92723 1.92305 1.95048 1.87053 1.89512 1.89527 1.83734 1.92606 1.92936 1.92344 1.92515 1.92109 -2.98128 1.21913 -2.97320 -0.93780 -0.03367 3.09191 3.11644 -1.09168 1.03764 -1.50034 2.65161 0.64186 1.40933 -0.72191 -2.73166 3.04419 -0.11369 0.13141 -3.02647 -3.13493 -0.00851 -3.10860 0.00823 -0.00098 -3.12455 -3.14083 0.00890 0.00664 -3.12682 0.04734 2.16329 -2.08432 -3.10034 -0.98439 1.05119 3.13449 -0.00008 -0.00129 -3.13586 -0.01286 3.12062 3.12362 -0.02608 0.01250 3.13818 -3.12396 0.00172 -0.43547 2.72065 2.70090 -0.42616 -3.13470 0.00850 -0.00003 -3.14001 -0.00631 3.13367 -3.13231 0.00767 0.54037 2.65913 -1.53280 -2.61718 -0.49842 1.59284 -2.64527 1.60662 -0.48465 0.52067 -1.51063 2.68129 -0.00799 3.13034 3.10753 -0.03733 -0.00618 -3.13583 3.11645 -0.01321 -0.98598 1.07699 -3.09743 2.17366 -2.04655 0.06222 0.00051 3.13981 -3.13778 0.00152 0.00619 -3.13311 3.13576 -0.00355 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00004 -0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00005 -0.00004 -0.00005 0.00001 0.00001 0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00003 -0.00005 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00006 0.00000 -0.00006 -0.00001 -0.00002 0.00005 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00003 0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00002 -0.00008 -0.00026 -0.00027 -0.00027 -0.00024 -0.00023 0.00016 0.00016 0.00016 0.00016 0.00013 0.00016 -0.00030 -0.00034 -0.00031 -0.00021 -0.00020 0.00025 0.00026 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00022 -0.00019 -0.00021 -0.00024 -0.00021 -0.00022 0.00002 0.00002 0.00004 0.00004 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00004 0.00001 0.00002 0.00005 0.00008 0.00007 0.00010 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00004 -0.00046 -0.00045 -0.00049 -0.00050 -0.00048 -0.00052 0.00064 0.00067 0.00069 0.00063 0.00066 0.00068 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00000 -0.00003 -0.00005 0.00085 0.00086 0.00080 0.00089 0.00090 0.00084 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00005 -0.00004 -0.00005 0.00001 0.00001 0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00003 -0.00005 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00006 0.00000 -0.00006 -0.00001 -0.00002 0.00005 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00003 0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00002 -0.00008 -0.00026 -0.00027 -0.00027 -0.00024 -0.00023 0.00016 0.00016 0.00016 0.00016 0.00013 0.00016 -0.00030 -0.00034 -0.00031 -0.00021 -0.00020 0.00025 0.00026 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00022 -0.00019 -0.00021 -0.00024 -0.00021 -0.00022 0.00002 0.00002 0.00004 0.00004 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00004 0.00001 0.00002 0.00005 0.00008 0.00007 0.00010 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00004 -0.00046 -0.00045 -0.00049 -0.00050 -0.00048 -0.00052 0.00064 0.00067 0.00069 0.00063 0.00066 0.00068 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00000 -0.00003 -0.00005 0.00085 0.00086 0.00080 0.00089 0.00090 0.00084 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 3.34457 2.65366 2.70615 2.55646 2.72849 2.31265 2.73874 2.55780 1.90971 2.42715 2.52778 2.54215 2.62861 2.87406 2.64673 2.65071 2.64383 2.80775 2.04431 2.06408 2.06320 2.62437 2.63050 2.04644 2.83950 2.04638 2.05960 2.06010 2.07045 2.86055 2.63781 2.06719 2.06558 2.63949 2.84135 2.62605 2.04572 2.63082 2.04737 2.04970 2.06786 2.06863 2.06259 2.05530 2.06329 2.05933 1.89459 2.02336 2.13363 2.07588 2.05111 1.97717 2.07754 2.12645 2.04666 2.11006 2.07218 2.10160 2.10939 2.13275 2.07754 2.07287 2.00462 1.88039 1.89113 1.90852 1.91069 1.86318 2.09034 2.06251 2.13031 2.09949 2.10973 2.07385 2.00868 2.17129 2.10311 2.08491 2.09687 2.10141 1.93013 1.93844 1.92332 1.90573 1.87721 1.88745 2.02230 2.14409 2.11652 1.97333 1.82167 1.92567 1.92371 1.91889 1.89730 2.12336 2.03413 2.12555 2.06366 2.09866 2.12086 2.07863 2.09522 2.10927 2.07905 2.10268 2.10145 2.16088 1.93632 2.18586 1.92724 1.92303 1.95048 1.87053 1.89515 1.89524 1.83736 1.92606 1.92939 1.92343 1.92513 1.92107 -2.98136 1.21888 -2.97347 -0.93806 -0.03392 3.09168 3.11660 -1.09151 1.03779 -1.50018 2.65174 0.64202 1.40902 -0.72224 -2.73197 3.04398 -0.11389 0.13165 -3.02621 -3.13489 -0.00851 -3.10861 0.00823 -0.00100 -3.12452 -3.14086 0.00886 0.00662 -3.12684 0.04712 2.16309 -2.08453 -3.10057 -0.98460 1.05096 3.13451 -0.00005 -0.00125 -3.13582 -0.01286 3.12061 3.12364 -0.02607 0.01253 3.13822 -3.12395 0.00174 -0.43542 2.72074 2.70097 -0.42606 -3.13470 0.00851 -0.00003 -3.14001 -0.00633 3.13364 -3.13235 0.00763 0.53991 2.65868 -1.53329 -2.61767 -0.49891 1.59231 -2.64463 1.60729 -0.48396 0.52129 -1.50997 2.68197 -0.00797 3.13033 3.10756 -0.03732 -0.00616 -3.13584 3.11641 -0.01326 -0.98513 1.07785 -3.09662 2.17456 -2.04565 0.06306 0.00049 3.13981 -3.13777 0.00154 0.00620 -3.13312 3.13577 -0.00355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.004048 0.000705 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.013557e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 703 A 678 A 678 1077 703 95 95 2314.1877881787 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481720702 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.058200 0.000000 6.632536 6.094533 0.000000 5.337093 6.573830 2.273828 0.000000 4.517195 6.127822 2.229605 2.289380 0.000000 6.677778 1.404245 5.216472 5.508140 4.894489 0.000000 9.331878 3.611164 4.415631 5.904974 5.662077 3.882514 0.000000 2.748735 5.558412 4.389159 3.530063 2.503273 4.161973 6.588680 0.000000 4.550229 3.611636 5.429721 4.882826 4.268662 2.340001 5.832003 2.445758 0.000000 4.024220 4.176423 4.192443 3.695778 2.867483 2.788380 5.467292 1.390993 1.402703 0.000000 3.069025 6.501986 3.604930 2.844843 1.449270 5.142835 6.746600 1.520888 3.846209 2.545551 0.000000 1.769886 6.307055 5.759316 4.645265 3.801341 4.939944 7.828995 1.400592 2.780631 2.383581 2.542145 0.000000 4.018341 4.727766 6.578946 5.728414 5.126903 3.588048 7.222005 2.816797 1.399044 2.410676 4.337610 2.401572 0.000000 6.035942 2.246623 5.806401 5.599131 5.143792 1.284392 5.061925 3.798718 1.485784 2.507023 5.050248 4.266288 2.509452 0.000000 2.716994 5.980346 6.721064 5.633395 4.942993 4.730581 8.114788 2.440310 2.420680 2.775572 3.831356 1.388745 1.392011 3.786224 0.000000 6.925762 2.688916 7.147588 6.757047 6.558735 2.467465 5.985665 5.014148 2.594536 3.840728 6.363188 5.202939 3.014031 1.502600 4.393218 0.000000 8.898212 2.457768 4.829795 5.855339 5.741389 2.923105 1.337643 6.164637 4.990785 4.899804 6.603938 7.279178 6.341628 4.018378 7.369515 4.767206 0.000000 8.823772 1.432057 5.745831 6.689540 6.185488 2.302651 2.418135 6.178563 4.634859 4.843712 6.849114 7.133862 5.882714 3.464484 7.025454 4.106362 1.513729 0.000000 9.736677 4.731775 4.078378 5.629781 5.769811 4.884252 1.345244 7.034725 6.578380 6.042456 6.980160 8.340874 7.971708 5.951085 8.761000 6.875971 2.312069 3.669938 0.000000 8.869758 2.875478 4.970868 5.539972 5.943146 3.267314 2.400679 6.207968 4.976639 4.961062 6.705398 7.255968 6.260525 4.021411 7.293786 4.538666 1.395867 2.536428 2.747686 0.000000 9.745255 5.018426 4.216653 5.294541 5.975180 5.151555 2.394379 7.106262 6.620655 6.132344 7.093764 8.361321 7.963918 6.012293 8.748302 6.785567 2.727636 4.239827 1.396759 2.398386 0.000000 9.312623 4.244137 4.674165 5.243818 6.057028 4.453496 2.780744 6.700760 5.866430 5.615588 6.954380 7.828049 7.143911 5.134899 8.033612 5.700989 2.390635 3.794671 2.404211 1.389648 1.392168 0.000000 5.384979 6.150742 1.352841 1.223794 1.353512 5.064029 5.250111 3.300444 4.697524 3.381170 2.454777 4.601820 5.676832 5.365462 5.641460 6.686635 5.364224 6.114748 5.085190 5.342326 5.054117 5.183773 0.000000 10.454617 6.010053 4.292925 6.207143 6.176618 6.083898 2.424547 7.830739 7.698745 6.994551 7.527217 9.196576 9.091127 7.202515 9.765146 8.236950 3.665059 4.833617 1.503575 4.250121 2.534580 3.799244 5.527970 0.000000 7.736457 6.604716 1.443885 2.680256 3.557236 5.934355 4.478219 5.525963 6.337798 5.226229 4.819110 6.855001 7.517336 6.537871 7.744647 7.731844 4.957244 6.155327 3.736200 4.845278 3.530508 4.156426 2.371324 3.895194 0.000000 4.884310 3.796636 3.319043 3.282113 2.475612 2.494249 4.474137 2.136771 2.144389 1.081803 2.740261 3.367642 3.386540 2.696252 3.857276 4.130354 4.038767 4.182949 4.995605 4.188465 5.150081 4.767845 2.770173 5.915135 4.329372 0.000000 2.911801 7.152897 4.272480 3.805662 2.063498 5.783214 7.403335 2.146385 4.472396 3.265723 1.092264 2.811796 4.809832 5.717802 4.136116 7.048818 7.342249 7.466872 7.698314 7.585968 7.948256 7.889332 3.281126 8.120607 5.578350 3.523498 0.000000 2.966687 7.240866 3.908554 2.558908 2.070981 5.902424 7.414458 2.147630 4.455729 3.241653 1.091794 2.838450 4.807002 5.696358 4.152535 6.898557 7.251838 7.628772 7.500482 7.176749 7.441442 7.274373 2.609780 8.051501 4.913648 3.477748 1.752867 0.000000 4.853182 4.845960 7.542543 6.705981 6.185217 3.940609 7.747309 3.899545 2.164537 3.402228 5.420273 3.376579 1.082929 2.738900 2.136325 2.693672 6.749414 6.139203 8.572320 6.629401 8.540572 7.611050 6.689908 9.766878 8.421764 4.293771 5.868362 5.867839 0.000000 2.837589 6.869087 7.750207 6.550727 5.905285 5.684666 9.170968 3.416118 3.404109 3.858412 4.689364 2.147478 2.153136 4.660390 1.082897 5.035124 8.389305 7.982760 9.832076 8.283035 9.794904 9.036422 6.626072 10.847316 8.766819 4.940133 4.869782 4.896029 2.462134 0.000000 5.061740 5.950147 2.337285 3.156861 1.010571 4.776691 5.300246 2.989614 4.485431 3.148840 2.130501 4.284190 5.426053 5.219367 5.346785 6.699820 5.517801 5.857483 5.517753 5.954306 5.957584 6.163112 2.029119 5.795960 3.778729 2.623641 2.375091 2.957174 6.450172 6.323721 0.000000 7.866261 2.368181 7.318732 7.063024 7.053213 2.670181 5.608299 5.792969 3.451158 4.530039 7.037736 6.129693 4.049699 2.144153 5.411526 1.089898 4.306171 3.710901 6.470721 3.950634 6.305744 5.142108 7.012450 7.894392 7.733013 4.600281 7.791090 7.554101 3.768064 6.082710 7.172922 0.000000 6.597284 3.689893 7.443683 6.713341 6.737484 3.306524 6.761851 4.975590 2.720445 3.984430 6.372944 4.964656 2.772472 2.150304 4.044748 1.090155 5.547613 5.071976 7.525263 5.114102 7.277002 6.122779 6.821958 8.906330 7.985708 4.444242 7.100030 6.759151 2.334619 4.563203 7.026615 1.776910 0.000000 7.265279 3.065255 7.943748 7.653054 7.214704 2.981941 6.592291 5.543819 3.114081 4.441638 6.947297 5.585466 3.262733 2.143618 4.629852 1.095633 5.406704 4.478732 7.604730 5.370105 7.647301 6.615122 7.492665 8.918188 8.625166 4.812066 7.509124 7.559567 2.691776 5.137159 7.263440 1.763135 1.769952 0.000000 9.838278 2.006309 6.745658 7.720334 7.275097 3.209494 2.952697 7.227583 5.536861 5.876430 7.938061 8.126257 6.704619 4.241118 7.917666 4.582274 2.152360 1.093906 4.156996 3.029088 4.714529 4.256044 7.173121 5.270728 7.051300 5.260268 8.546936 8.713854 6.829400 8.829767 6.929072 4.008787 5.580704 4.826176 0.000000 8.638938 2.081638 5.588906 6.755919 5.897886 2.511877 2.533287 6.027874 4.725414 4.785898 6.599310 7.016170 5.966031 3.761411 7.005668 4.630663 2.148249 1.093053 3.865392 3.390275 4.707979 4.516392 6.010109 4.769650 6.185118 4.107210 7.081774 7.478799 6.303709 7.971115 5.411283 4.446784 5.621462 4.873129 1.777196 0.000000 8.729213 2.569534 5.658401 5.874637 6.334116 3.062012 3.369041 6.176939 4.623385 4.884507 6.888159 7.062001 5.784566 3.534893 6.911932 3.742923 2.154675 2.750701 3.829458 1.082543 3.392407 2.162354 5.806730 5.331046 5.610569 4.311461 7.794595 7.326701 6.012272 7.834453 6.430854 3.038504 4.256925 4.608855 3.142038 3.736525 0.000000 10.267245 6.081545 4.425176 5.448970 6.388286 6.153250 3.366906 7.720520 7.455369 6.868102 7.553569 8.990527 8.770662 6.952858 9.466961 7.723613 3.810570 5.322053 2.154112 3.388630 1.083423 2.158460 5.321998 2.752385 3.419937 5.891189 8.418159 7.784120 9.389077 10.506866 6.438549 7.249790 8.134857 8.627734 5.774569 5.760029 4.304066 0.000000 9.524182 4.915363 5.187106 5.362621 6.528995 5.087546 3.865385 7.044665 6.224746 6.028065 7.321554 8.088085 7.400752 5.554206 8.257449 5.950565 3.383224 4.684383 3.393269 2.153240 2.154773 1.084653 5.544243 4.684940 4.509517 5.287193 8.322549 7.499166 7.829135 9.211818 6.780863 5.357316 6.203069 6.934645 5.098967 5.482072 2.505644 2.496730 0.000000 11.284299 6.272727 5.292246 7.247462 7.061593 6.528455 2.705673 8.632561 8.338952 7.731717 8.395213 9.978695 9.735200 7.719129 10.480787 8.690279 3.982912 4.960122 2.146248 4.738375 3.272965 4.445239 6.518851 1.094270 4.980857 6.665882 8.934115 8.989686 10.350390 11.557868 6.587744 8.288773 9.445047 9.284749 5.203228 4.836401 5.793714 3.544441 5.366374 0.000000 9.859447 6.128226 3.695004 5.813282 5.487759 5.994711 2.737606 7.313227 7.438257 6.602085 6.879271 8.697605 8.806470 7.111424 9.368180 8.288644 3.995667 5.008234 2.143537 4.717975 3.229748 4.401643 4.979677 1.094665 3.568961 5.528730 7.370200 7.449291 9.555508 10.448207 5.005913 8.085262 8.955339 8.933565 5.589380 4.737915 5.769714 3.481101 5.308083 1.761557 0.000000 10.939521 6.870300 4.510426 6.320594 6.591487 6.912260 3.348160 8.382135 8.392825 7.626196 7.968547 9.758542 9.771211 7.957866 10.389146 8.964444 4.468223 5.761143 2.160679 4.790140 2.650396 4.036732 5.773946 1.091473 3.787446 6.550492 8.601233 8.369936 10.475735 11.468857 6.317970 8.595527 9.554520 9.717231 6.185956 5.789315 5.862704 2.414166 4.738219 1.774809 1.775228 0.000000 8.614796 6.754678 2.023610 3.734587 4.252650 6.243963 4.090064 6.312083 6.972235 5.905801 5.617617 7.681882 8.227360 7.016977 8.540860 8.216278 4.832275 6.081467 3.189439 4.901095 3.215509 4.165203 3.244158 3.004410 1.087620 4.920582 6.286516 5.831389 9.102610 9.588257 4.240765 8.134082 8.584999 9.065944 6.892944 6.050598 5.806282 3.026326 4.662445 4.073704 2.667803 2.811594 0.000000 7.878551 7.617927 2.091326 2.714838 3.906818 6.882587 5.558005 5.950139 7.039543 5.865589 5.060819 7.209595 8.119527 7.381672 8.197449 8.559902 6.026918 7.228837 4.746709 5.823682 4.429118 5.037259 2.685706 4.773795 1.091841 5.078219 5.780175 4.945260 9.059900 9.170768 4.266958 8.603536 8.716737 9.477974 8.130469 7.259836 6.535812 4.125831 5.230116 5.852556 4.429842 4.492402 1.787547 0.000000 7.772231 6.082508 2.092059 2.652996 3.924043 5.500962 4.216549 5.472066 5.955903 5.005381 5.026890 6.748463 7.143107 6.029824 7.491463 7.089453 4.461339 5.735704 3.473684 4.083592 2.921273 3.296148 2.665608 4.004659 1.089748 4.131786 5.922391 5.083837 7.973550 8.508806 4.259718 7.005785 7.294629 8.044839 6.594412 5.951072 4.773298 2.852443 3.510032 5.083844 3.937502 3.911510 1.786892 1.787820 0.000000 C18H20ClN3O3 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 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4191,-1.0456,-.1235;-1.4599,3.1311,-.5346;-.9353,-2.9367,-.3112;.6066,-2.8163,1.3557;1.1665,-2.3978,-.8244;-.3745,2.2419,-.5913;-3.7607,.3865,-.9975;2.7264,-.5168,-.2813;1.8174,1.7297,.0483;1.6503,.3621,-.215;2.5358,-1.9982,-.5683;4.0037,.0154,-.0651;3.1096,2.2197,.2657;.6416,2.6372,.0877;4.2049,1.3626,.2053;.6957,3.9222,.8646;-3.1464,1.3572,-.3121;-2.5966,2.5014,-1.1365;-4.3071,-.6424,-.3249;-3.0363,1.3483,1.0794;-4.2475,-.7217,1.0684;-3.5997,.2865,1.7768;.3088,-2.7172,.1728;-4.9633,-1.713,-1.1518;-1.9253,-3.3488,.6557;.6496,-.021,-.3637;3.1325,-2.2777,-1.4394;2.9132,-2.5833,.2726;3.279,3.2698,.4687;5.2066,1.7414,.3661;.7773,-2.248,-1.7449;-.2941,4.188,1.2353;1.3841,3.8426,1.7062;1.0378,4.7397,.2203;-3.3391,3.3007,-1.2166;-2.3486,2.1512,-2.1418;-2.5207,2.1512,1.5908;-4.6919,-1.5651,1.5832;-3.534,.2422,2.8585;-5.7388,-1.2802,-1.7911;-4.2278,-2.1855,-1.8106;-5.4178,-2.4846,-.5277;-2.8508,-3.449,.0932;-1.6476,-4.3073,1.0987;-2.036,-2.5949,1.4348; 0.2772265 0.1345756 0.0985406 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= 678 RedAO= T EigKep= 1.19D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 7.55D-07 NBFU= 675 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.45830055654 -1548.45830056 1 1.542805795007e+03 -8.259708735761e+03 2.854303609338e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323619029 LenY= 11323124117 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13922 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 5.51D-14 1.00D-09 XBig12= 3.15D+02 9.93D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 5.51D-14 1.00D-09 XBig12= 4.78D+01 1.27D+00. 135 vectors produced by pass 2 Test12= 5.51D-14 1.00D-09 XBig12= 4.30D-01 6.73D-02. 135 vectors produced by pass 3 Test12= 5.51D-14 1.00D-09 XBig12= 2.01D-03 3.25D-03. 135 vectors produced by pass 4 Test12= 5.51D-14 1.00D-09 XBig12= 4.98D-06 1.85D-04. 121 vectors produced by pass 5 Test12= 5.51D-14 1.00D-09 XBig12= 8.78D-09 7.96D-06. 42 vectors produced by pass 6 Test12= 5.51D-14 1.00D-09 XBig12= 1.30D-11 3.03D-07. 3 vectors produced by pass 7 Test12= 5.51D-14 1.00D-09 XBig12= 1.81D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 841 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 353.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 410.024 10.640 362.511 19.652 10.601 286.768 431.195 7.918 396.357 27.051 11.886 341.762 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT46362.500S 2022-05-14T04:28:04.000 -101.56040 -19.17250 -19.16847 -19.10680 -14.36167 -14.34475 -14.31080 -10.32723 -10.24340 -10.22567 -10.22267 -10.21876 -10.21656 -10.21620 -10.21584 -10.20209 -10.19797 -10.18996 -10.18861 -10.18683 -10.18402 -10.17642 -10.17598 -10.16903 -10.16081 -9.47505 -7.23940 -7.23007 -7.22960 -1.11501 -1.09539 -1.02289 -0.95065 -0.94249 -0.90632 -0.89191 -0.84229 -0.80445 -0.79500 -0.78748 -0.75498 -0.73986 -0.72415 -0.70994 -0.68679 -0.68497 -0.62993 -0.62189 -0.61313 -0.59798 -0.59005 -0.56055 -0.55269 -0.52741 -0.51281 -0.51155 -0.49977 -0.49082 -0.48921 -0.48259 -0.47168 -0.46135 -0.45592 -0.44911 -0.44388 -0.43891 -0.43672 -0.43245 -0.42665 -0.42245 -0.41964 -0.41016 -0.40388 -0.40074 -0.39176 -0.38553 -0.38091 -0.37614 -0.37093 -0.36616 -0.36491 -0.35818 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0.93343 0.94288 0.95040 0.95843 0.96018 0.96796 0.97258 0.97609 0.98994 0.99570 1.00697 1.00967 1.01285 1.03212 1.03460 1.04274 1.04877 1.05915 1.06471 1.06885 1.08183 1.08983 1.09131 1.09589 1.10354 1.12330 1.12906 1.14204 1.15598 1.16370 1.17333 1.17764 1.17978 1.19167 1.19417 1.21120 1.22441 1.23374 1.24052 1.25284 1.26580 1.27513 1.28229 1.28794 1.29173 1.30488 1.30673 1.31218 1.32975 1.33996 1.34776 1.35001 1.37056 1.39293 1.40332 1.41196 1.41272 1.43270 1.43993 1.45048 1.45346 1.46291 1.46764 1.47223 1.47836 1.49684 1.49995 1.51492 1.52715 1.53316 1.54002 1.54818 1.55224 1.55749 1.56522 1.56916 1.57766 1.57859 1.58683 1.59673 1.60299 1.60967 1.61572 1.61920 1.62978 1.63445 1.64463 1.64724 1.65034 1.66254 1.67293 1.68682 1.69711 1.70213 1.70874 1.71432 1.71841 1.72217 1.72689 1.73009 1.73472 1.74804 1.75352 1.75939 1.76521 1.77732 1.78176 1.78511 1.79448 1.80455 1.81125 1.83609 1.84650 1.85630 1.86336 1.86932 1.87313 1.87759 1.88296 1.88760 1.89861 1.90779 1.91214 1.91914 1.92486 1.92902 1.93979 1.95195 1.95792 1.97204 1.97939 1.98505 1.99427 2.00257 2.02325 2.02502 2.03765 2.05332 2.06513 2.06758 2.07533 2.09001 2.10626 2.11162 2.11832 2.12407 2.14079 2.15183 2.16319 2.16894 2.17985 2.19325 2.19836 2.20403 2.21576 2.22136 2.23826 2.24593 2.24920 2.27412 2.29394 2.30563 2.31943 2.33242 2.34152 2.36315 2.38493 2.39501 2.40421 2.42529 2.43464 2.43788 2.45150 2.45811 2.47192 2.47568 2.48735 2.49266 2.50785 2.51762 2.52315 2.53899 2.54127 2.54726 2.55358 2.56846 2.57066 2.57707 2.58835 2.59226 2.59981 2.61042 2.61341 2.63262 2.64087 2.64323 2.65518 2.66102 2.67198 2.68068 2.68488 2.69457 2.70025 2.71218 2.72257 2.73986 2.74614 2.74972 2.76245 2.76481 2.77524 2.77790 2.78948 2.80024 2.80107 2.80672 2.82275 2.83450 2.84476 2.84910 2.85054 2.85612 2.87393 2.88392 2.89177 2.91703 2.91952 2.92777 2.93469 2.94498 2.95333 2.96364 2.96996 2.97601 2.99799 3.01106 3.01975 3.02903 3.04328 3.05566 3.06783 3.07068 3.07672 3.08239 3.10681 3.10772 3.13387 3.15569 3.16819 3.18172 3.19720 3.22447 3.23291 3.23912 3.26700 3.30098 3.33970 3.35800 3.36823 3.37205 3.39614 3.41718 3.44445 3.45465 3.49106 3.51962 3.55236 3.56435 3.58204 3.60275 3.63584 3.66270 3.69851 3.79940 3.80317 3.80370 3.82304 3.82726 3.83861 3.84274 3.84820 3.85714 3.89514 3.91316 3.94931 3.97249 3.98585 3.98803 4.01812 4.04445 4.06236 4.07829 4.10500 4.13749 4.19547 4.20606 4.27246 4.28610 4.33684 4.45903 4.49535 4.50773 4.74631 4.82570 4.85045 4.96544 5.06625 5.09948 5.11297 5.23253 5.27057 5.41757 5.48302 5.71112 5.74396 5.87507 9.79851 23.54182 23.70549 23.83847 23.87027 23.88940 23.89652 23.91366 23.92149 23.93127 23.95563 23.97428 23.98483 24.01633 24.03948 24.08481 24.09489 24.15796 24.16574 25.85085 26.19579 26.66862 35.57826 35.61255 35.69239 49.91208 49.94525 50.02794 215.79420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.410066 0.089302 -0.141292 -0.417936 -0.350294 -0.230474 -0.023859 0.064357 0.658458 -0.318260 -0.567803 0.416328 -0.651597 -0.187089 -0.461027 -0.706632 -0.292518 -0.093357 0.006797 0.151008 -0.054614 -0.519715 0.041178 -0.427067 -0.211631 0.189777 0.208526 0.224388 0.174741 0.177567 0.327860 0.182606 0.181406 0.201337 0.208572 0.192935 0.163565 0.160637 0.165225 0.171089 0.186230 0.158660 0.183616 0.177792 0.181142 -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 Cl O O O N N N C C C C C C C C C C C C C C C C C C 0.410066 0.089302 -0.141292 -0.417936 -0.022434 -0.230474 -0.023859 0.064357 0.658458 -0.128483 -0.134889 0.416328 -0.476857 -0.187089 -0.283459 -0.141285 -0.292518 0.308149 0.006797 0.314573 0.106023 -0.354490 0.041178 0.088913 0.330919 -0.00000 -7.12996827e-01 6.06920298e-01 1.26456733e-01 4.10023766e+02 1.06402028e+01 3.62511415e+02 1.96524154e+01 1.06009139e+01 2.86768021e+02 -0.0017 -0.0014 0.0005 2.5530 7.3064 8.3257 16.8420 25.3554 33.3619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6704 25.3128 33.3324 39.7771 45.9042 55.8245 63.2432 72.1616 90.2922 100.1651 107.1297 122.8387 146.7569 171.6227 179.9967 190.1418 197.6318 209.3740 233.2406 246.4651 260.3228 284.2622 305.5488 313.6317 353.2222 373.1511 388.4681 416.3352 435.1747 443.4299 466.6674 473.0299 476.7943 515.3470 523.6940 547.0607 552.6694 562.1725 600.7861 632.7286 647.0264 691.6275 704.6067 727.4203 739.2850 756.8758 772.2196 786.9105 795.2811 837.9581 870.7230 884.3574 916.1935 918.1209 924.5589 938.3802 976.2826 1003.8931 1004.4159 1015.7191 1023.6462 1025.9975 1031.9852 1042.6362 1052.5241 1059.2152 1059.7471 1075.5930 1120.0879 1125.2966 1152.9659 1172.9564 1181.3125 1183.9429 1211.6407 1213.7186 1247.4842 1251.9616 1270.1307 1286.6587 1292.3911 1301.6426 1313.3364 1323.0484 1338.0739 1374.4286 1393.4278 1400.3520 1405.6217 1439.1392 1450.3229 1460.2991 1462.0428 1464.9804 1468.4006 1470.1821 1475.5712 1476.0547 1485.9070 1486.2751 1491.8546 1503.3418 1548.1380 1603.4728 1613.2919 1628.5541 1629.4401 1671.4236 1704.7186 3026.6054 3034.8786 3047.2479 3051.9291 3062.2683 3080.3848 3096.0479 3101.2403 3103.7706 3112.5914 3131.1557 3137.9484 3166.2325 3172.4735 3189.3375 3190.1231 3202.4203 3203.3531 3205.1117 3614.9282 4.7868 5.5953 4.3832 4.3397 3.6570 6.9386 6.0839 2.6445 1.8866 2.9327 1.1213 3.0061 4.9146 5.6136 6.0886 3.3985 1.6253 2.2200 4.7675 3.8323 2.5287 6.8888 4.1294 3.7190 3.7719 5.9318 3.2617 4.0813 3.4673 3.1174 3.3739 3.2937 1.5283 5.3475 3.6122 3.8862 4.3335 4.8803 3.1672 5.2736 5.6042 4.4901 5.7495 3.7113 4.4175 3.6321 3.1333 9.3628 1.3994 1.3681 4.7881 2.3894 1.5344 3.2214 2.4188 2.1647 1.3589 3.9734 4.7520 1.3537 2.4683 2.1545 1.9379 5.7937 1.6781 1.6191 2.8252 3.4392 1.5693 2.0823 3.9392 1.2701 1.2248 1.9905 1.7127 1.7059 1.8673 2.0804 1.6892 3.5827 1.7783 1.8865 8.1035 1.2127 2.4539 1.4508 1.4214 1.3406 1.2551 2.3452 1.9718 1.0988 1.1192 1.1313 1.0561 1.1374 1.3201 1.3052 1.0596 1.1262 1.6314 2.3624 1.8594 6.3961 6.6599 5.4698 5.5549 9.3748 9.4569 1.0374 1.0448 1.0576 1.0315 1.0605 1.1006 1.1080 1.1042 1.0902 1.1020 1.1063 1.1038 1.1063 1.0886 1.0890 1.0940 1.0952 1.0947 1.0905 1.0783 0.0008 0.0021 0.0029 0.0040 0.0045 0.0127 0.0143 0.0081 0.0091 0.0173 0.0076 0.0267 0.0624 0.0974 0.1162 0.0724 0.0374 0.0573 0.1528 0.1372 0.1010 0.3280 0.2271 0.2155 0.2773 0.4866 0.2900 0.4168 0.3869 0.3612 0.4329 0.4342 0.2047 0.8368 0.5837 0.6852 0.7799 0.9087 0.6735 1.2439 1.3823 1.2655 1.6818 1.1570 1.4225 1.2259 1.1009 3.4159 0.5215 0.5660 2.1388 1.1010 0.7588 1.5999 1.2182 1.1230 0.7631 2.3593 2.8246 0.8228 1.5239 1.3363 1.2160 3.7108 1.0953 1.0703 1.8694 2.3443 1.1600 1.5535 3.0853 1.0296 1.0071 1.6439 1.4814 1.4806 1.7122 1.9212 1.6056 3.4946 1.7501 1.8832 8.2353 1.2507 2.5887 1.6147 1.6261 1.5489 1.4611 2.8618 2.4436 1.3806 1.4096 1.4305 1.3416 1.4485 1.6935 1.6755 1.3784 1.4657 2.1392 3.1458 2.6257 9.6892 10.2128 8.5472 8.6896 15.4306 16.1921 5.5989 5.6695 5.7862 5.6604 5.8591 6.1530 6.2576 6.2568 6.1876 6.2906 6.3904 6.4035 6.5343 6.4552 6.5263 6.5597 6.6176 6.6185 6.6000 8.3018 0.7270 0.4588 1.8817 0.5386 1.8288 11.8941 1.9695 1.8316 1.7623 1.2837 1.1969 12.4848 3.1096 1.3823 2.8540 1.8606 1.8651 5.5481 2.8707 7.3431 10.0818 5.4741 4.9747 3.9139 27.3813 26.7210 1.3567 12.6910 0.9140 11.5669 50.1794 23.2304 190.3556 4.2852 4.6736 5.7704 1.9247 14.7600 9.2683 10.0025 5.9221 5.9100 11.7832 10.3650 3.4701 15.6858 6.2429 34.4438 62.4382 55.2815 85.1424 16.8077 14.4088 4.6026 149.4226 50.9510 0.4958 22.4884 50.3327 14.0583 199.2610 23.9134 3.9138 93.4888 5.5073 29.9896 36.0277 121.8311 9.5924 45.5746 97.7877 1.0453 12.4701 18.6730 11.7679 130.7637 11.8342 381.6586 28.6612 6.6750 59.3564 3.7683 8.4350 116.4002 43.0285 44.0150 21.0082 5.1761 8.8035 43.7659 11.0763 12.0568 24.0419 13.9123 15.0851 12.6609 29.5238 41.9645 45.5197 25.5270 58.6890 64.4764 447.4489 2.5822 94.2341 52.5937 37.4062 21.0847 698.0122 21.2161 8.0536 51.0316 37.5546 14.2799 19.9431 13.5004 2.4076 12.2338 24.5217 31.0749 10.3737 11.7262 6.5867 2.5929 15.3347 5.5139 2.0842 0.9627 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Gaussian 16 14-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/octanol #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 pyribencarb CONF78 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 703 A 678 A 678 1077 703 95 95 2314.1877881787 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481720702 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.058200 0.000000 6.632536 6.094533 0.000000 5.337093 6.573830 2.273828 0.000000 4.517195 6.127822 2.229605 2.289380 0.000000 6.677778 1.404245 5.216472 5.508140 4.894489 0.000000 9.331878 3.611164 4.415631 5.904974 5.662077 3.882514 0.000000 2.748735 5.558412 4.389159 3.530063 2.503273 4.161973 6.588680 0.000000 4.550229 3.611636 5.429721 4.882826 4.268662 2.340001 5.832003 2.445758 0.000000 4.024220 4.176423 4.192443 3.695778 2.867483 2.788380 5.467292 1.390993 1.402703 0.000000 3.069025 6.501986 3.604930 2.844843 1.449270 5.142835 6.746600 1.520888 3.846209 2.545551 0.000000 1.769886 6.307055 5.759316 4.645265 3.801341 4.939944 7.828995 1.400592 2.780631 2.383581 2.542145 0.000000 4.018341 4.727766 6.578946 5.728414 5.126903 3.588048 7.222005 2.816797 1.399044 2.410676 4.337610 2.401572 0.000000 6.035942 2.246623 5.806401 5.599131 5.143792 1.284392 5.061925 3.798718 1.485784 2.507023 5.050248 4.266288 2.509452 0.000000 2.716994 5.980346 6.721064 5.633395 4.942993 4.730581 8.114788 2.440310 2.420680 2.775572 3.831356 1.388745 1.392011 3.786224 0.000000 6.925762 2.688916 7.147588 6.757047 6.558735 2.467465 5.985665 5.014148 2.594536 3.840728 6.363188 5.202939 3.014031 1.502600 4.393218 0.000000 8.898212 2.457768 4.829795 5.855339 5.741389 2.923105 1.337643 6.164637 4.990785 4.899804 6.603938 7.279178 6.341628 4.018378 7.369515 4.767206 0.000000 8.823772 1.432057 5.745831 6.689540 6.185488 2.302651 2.418135 6.178563 4.634859 4.843712 6.849114 7.133862 5.882714 3.464484 7.025454 4.106362 1.513729 0.000000 9.736677 4.731775 4.078378 5.629781 5.769811 4.884252 1.345244 7.034725 6.578380 6.042456 6.980160 8.340874 7.971708 5.951085 8.761000 6.875971 2.312069 3.669938 0.000000 8.869758 2.875478 4.970868 5.539972 5.943146 3.267314 2.400679 6.207968 4.976639 4.961062 6.705398 7.255968 6.260525 4.021411 7.293786 4.538666 1.395867 2.536428 2.747686 0.000000 9.745255 5.018426 4.216653 5.294541 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4.884310 3.796636 3.319043 3.282113 2.475612 2.494249 4.474137 2.136771 2.144389 1.081803 2.740261 3.367642 3.386540 2.696252 3.857276 4.130354 4.038767 4.182949 4.995605 4.188465 5.150081 4.767845 2.770173 5.915135 4.329372 0.000000 2.911801 7.152897 4.272480 3.805662 2.063498 5.783214 7.403335 2.146385 4.472396 3.265723 1.092264 2.811796 4.809832 5.717802 4.136116 7.048818 7.342249 7.466872 7.698314 7.585968 7.948256 7.889332 3.281126 8.120607 5.578350 3.523498 0.000000 2.966687 7.240866 3.908554 2.558908 2.070981 5.902424 7.414458 2.147630 4.455729 3.241653 1.091794 2.838450 4.807002 5.696358 4.152535 6.898557 7.251838 7.628772 7.500482 7.176749 7.441442 7.274373 2.609780 8.051501 4.913648 3.477748 1.752867 0.000000 4.853182 4.845960 7.542543 6.705981 6.185217 3.940609 7.747309 3.899545 2.164537 3.402228 5.420273 3.376579 1.082929 2.738900 2.136325 2.693672 6.749414 6.139203 8.572320 6.629401 8.540572 7.611050 6.689908 9.766878 8.421764 4.293771 5.868362 5.867839 0.000000 2.837589 6.869087 7.750207 6.550727 5.905285 5.684666 9.170968 3.416118 3.404109 3.858412 4.689364 2.147478 2.153136 4.660390 1.082897 5.035124 8.389305 7.982760 9.832076 8.283035 9.794904 9.036422 6.626072 10.847316 8.766819 4.940133 4.869782 4.896029 2.462134 0.000000 5.061740 5.950147 2.337285 3.156861 1.010571 4.776691 5.300246 2.989614 4.485431 3.148840 2.130501 4.284190 5.426053 5.219367 5.346785 6.699820 5.517801 5.857483 5.517753 5.954306 5.957584 6.163112 2.029119 5.795960 3.778729 2.623641 2.375091 2.957174 6.450172 6.323721 0.000000 7.866261 2.368181 7.318732 7.063024 7.053213 2.670181 5.608299 5.792969 3.451158 4.530039 7.037736 6.129693 4.049699 2.144153 5.411526 1.089898 4.306171 3.710901 6.470721 3.950634 6.305744 5.142108 7.012450 7.894392 7.733013 4.600281 7.791090 7.554101 3.768064 6.082710 7.172922 0.000000 6.597284 3.689893 7.443683 6.713341 6.737484 3.306524 6.761851 4.975590 2.720445 3.984430 6.372944 4.964656 2.772472 2.150304 4.044748 1.090155 5.547613 5.071976 7.525263 5.114102 7.277002 6.122779 6.821958 8.906330 7.985708 4.444242 7.100030 6.759151 2.334619 4.563203 7.026615 1.776910 0.000000 7.265279 3.065255 7.943748 7.653054 7.214704 2.981941 6.592291 5.543819 3.114081 4.441638 6.947297 5.585466 3.262733 2.143618 4.629852 1.095633 5.406704 4.478732 7.604730 5.370105 7.647301 6.615122 7.492665 8.918188 8.625166 4.812066 7.509124 7.559567 2.691776 5.137159 7.263440 1.763135 1.769952 0.000000 9.838278 2.006309 6.745658 7.720334 7.275097 3.209494 2.952697 7.227583 5.536861 5.876430 7.938061 8.126257 6.704619 4.241118 7.917666 4.582274 2.152360 1.093906 4.156996 3.029088 4.714529 4.256044 7.173121 5.270728 7.051300 5.260268 8.546936 8.713854 6.829400 8.829767 6.929072 4.008787 5.580704 4.826176 0.000000 8.638938 2.081638 5.588906 6.755919 5.897886 2.511877 2.533287 6.027874 4.725414 4.785898 6.599310 7.016170 5.966031 3.761411 7.005668 4.630663 2.148249 1.093053 3.865392 3.390275 4.707979 4.516392 6.010109 4.769650 6.185118 4.107210 7.081774 7.478799 6.303709 7.971115 5.411283 4.446784 5.621462 4.873129 1.777196 0.000000 8.729213 2.569534 5.658401 5.874637 6.334116 3.062012 3.369041 6.176939 4.623385 4.884507 6.888159 7.062001 5.784566 3.534893 6.911932 3.742923 2.154675 2.750701 3.829458 1.082543 3.392407 2.162354 5.806730 5.331046 5.610569 4.311461 7.794595 7.326701 6.012272 7.834453 6.430854 3.038504 4.256925 4.608855 3.142038 3.736525 0.000000 10.267245 6.081545 4.425176 5.448970 6.388286 6.153250 3.366906 7.720520 7.455369 6.868102 7.553569 8.990527 8.770662 6.952858 9.466961 7.723613 3.810570 5.322053 2.154112 3.388630 1.083423 2.158460 5.321998 2.752385 3.419937 5.891189 8.418159 7.784120 9.389077 10.506866 6.438549 7.249790 8.134857 8.627734 5.774569 5.760029 4.304066 0.000000 9.524182 4.915363 5.187106 5.362621 6.528995 5.087546 3.865385 7.044665 6.224746 6.028065 7.321554 8.088085 7.400752 5.554206 8.257449 5.950565 3.383224 4.684383 3.393269 2.153240 2.154773 1.084653 5.544243 4.684940 4.509517 5.287193 8.322549 7.499166 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7.772231 6.082508 2.092059 2.652996 3.924043 5.500962 4.216549 5.472066 5.955903 5.005381 5.026890 6.748463 7.143107 6.029824 7.491463 7.089453 4.461339 5.735704 3.473684 4.083592 2.921273 3.296148 2.665608 4.004659 1.089748 4.131786 5.922391 5.083837 7.973550 8.508806 4.259718 7.005785 7.294629 8.044839 6.594412 5.951072 4.773298 2.852443 3.510032 5.083844 3.937502 3.911510 1.786892 1.787820 0.000000 C18H20ClN3O3 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 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4191,-1.0456,-.1235;-1.4599,3.1311,-.5346;-.9353,-2.9367,-.3112;.6066,-2.8163,1.3557;1.1665,-2.3978,-.8244;-.3745,2.2419,-.5913;-3.7607,.3865,-.9975;2.7264,-.5168,-.2813;1.8174,1.7297,.0483;1.6503,.3621,-.215;2.5358,-1.9982,-.5683;4.0037,.0154,-.0651;3.1096,2.2197,.2657;.6416,2.6372,.0877;4.2049,1.3626,.2053;.6957,3.9222,.8646;-3.1464,1.3572,-.3121;-2.5966,2.5014,-1.1365;-4.3071,-.6424,-.3249;-3.0363,1.3483,1.0794;-4.2475,-.7217,1.0684;-3.5997,.2865,1.7768;.3088,-2.7172,.1728;-4.9633,-1.713,-1.1518;-1.9253,-3.3488,.6557;.6496,-.021,-.3637;3.1325,-2.2777,-1.4394;2.9132,-2.5833,.2726;3.279,3.2698,.4687;5.2066,1.7414,.3661;.7773,-2.248,-1.7449;-.2941,4.188,1.2353;1.3841,3.8426,1.7062;1.0378,4.7397,.2203;-3.3391,3.3007,-1.2166;-2.3486,2.1512,-2.1418;-2.5207,2.1512,1.5908;-4.6919,-1.5651,1.5832;-3.534,.2422,2.8585;-5.7388,-1.2802,-1.7911;-4.2278,-2.1855,-1.8106;-5.4178,-2.4846,-.5277;-2.8508,-3.449,.0932;-1.6476,-4.3073,1.0987;-2.036,-2.5949,1.4348; 0.2772265 0.1345756 0.0985406 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= 678 RedAO= T EigKep= 1.19D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 7.55D-07 NBFU= 675 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.45830055669 -1548.45830055641 0.000000000273 -1548.45830056 2 1.542805795019e+03 -8.259708734636e+03 2.854303608201e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323619029 LenY= 11323124117 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. PT595.400S 2022-05-14T04:29:20.000 -101.56040 -19.17250 -19.16847 -19.10680 -14.36167 -14.34475 -14.31080 -10.32723 -10.24340 -10.22567 -10.22267 -10.21876 -10.21656 -10.21620 -10.21584 -10.20209 -10.19797 -10.18996 -10.18861 -10.18683 -10.18402 -10.17642 -10.17598 -10.16903 -10.16081 -9.47505 -7.23940 -7.23007 -7.22960 -1.11501 -1.09539 -1.02289 -0.95065 -0.94249 -0.90632 -0.89191 -0.84229 -0.80445 -0.79500 -0.78748 -0.75498 -0.73986 -0.72415 -0.70994 -0.68679 -0.68497 -0.62993 -0.62189 -0.61313 -0.59798 -0.59005 -0.56055 -0.55269 -0.52741 -0.51281 -0.51155 -0.49977 -0.49082 -0.48921 -0.48259 -0.47168 -0.46135 -0.45592 -0.44911 -0.44388 -0.43891 -0.43672 -0.43245 -0.42665 -0.42245 -0.41964 -0.41016 -0.40388 -0.40074 -0.39176 -0.38553 -0.38091 -0.37614 -0.37093 -0.36616 -0.36491 -0.35818 -0.35795 -0.34337 -0.32422 -0.31267 -0.29807 -0.28999 -0.28826 -0.28245 -0.27310 -0.26607 -0.26437 -0.25329 -0.23635 -0.05455 -0.03502 -0.02384 -0.02072 0.00058 0.00357 0.01153 0.01514 0.01886 0.02062 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0.41020 0.41340 0.41630 0.42213 0.42527 0.43218 0.44000 0.44713 0.44801 0.45829 0.46270 0.46891 0.47721 0.47949 0.48288 0.48779 0.49647 0.50268 0.51248 0.51622 0.52740 0.53089 0.53454 0.54125 0.54322 0.54998 0.55740 0.55843 0.56175 0.56516 0.57677 0.57860 0.58383 0.58874 0.59244 0.59633 0.60420 0.60861 0.61652 0.62100 0.62157 0.62487 0.63408 0.63522 0.64341 0.64487 0.65201 0.65576 0.66136 0.66648 0.67151 0.67404 0.67766 0.68107 0.69306 0.69462 0.70137 0.70298 0.70691 0.71156 0.71770 0.71841 0.72348 0.73228 0.73520 0.74065 0.74594 0.74726 0.75312 0.75684 0.75917 0.76768 0.77047 0.77139 0.77795 0.78445 0.78599 0.79626 0.80274 0.80606 0.82315 0.82867 0.84368 0.84617 0.85524 0.86027 0.86397 0.87056 0.87509 0.87708 0.88509 0.89401 0.89908 0.90005 0.90590 0.91068 0.91681 0.91908 0.92567 0.92840 0.93343 0.94288 0.95040 0.95843 0.96018 0.96796 0.97258 0.97609 0.98994 0.99570 1.00697 1.00967 1.01285 1.03212 1.03460 1.04274 1.04877 1.05915 1.06471 1.06885 1.08183 1.08983 1.09131 1.09589 1.10354 1.12330 1.12906 1.14204 1.15598 1.16370 1.17333 1.17764 1.17978 1.19167 1.19417 1.21120 1.22441 1.23374 1.24052 1.25284 1.26580 1.27513 1.28229 1.28794 1.29173 1.30488 1.30673 1.31218 1.32975 1.33996 1.34776 1.35001 1.37056 1.39293 1.40332 1.41196 1.41272 1.43270 1.43993 1.45048 1.45346 1.46291 1.46764 1.47223 1.47836 1.49684 1.49995 1.51492 1.52715 1.53316 1.54002 1.54818 1.55224 1.55749 1.56522 1.56916 1.57766 1.57859 1.58683 1.59673 1.60299 1.60967 1.61572 1.61920 1.62978 1.63445 1.64463 1.64724 1.65034 1.66254 1.67293 1.68682 1.69711 1.70213 1.70874 1.71432 1.71841 1.72217 1.72689 1.73009 1.73472 1.74804 1.75352 1.75939 1.76521 1.77732 1.78176 1.78511 1.79448 1.80455 1.81125 1.83609 1.84650 1.85630 1.86336 1.86932 1.87313 1.87759 1.88296 1.88760 1.89861 1.90779 1.91214 1.91914 1.92486 1.92902 1.93979 1.95195 1.95792 1.97204 1.97939 1.98505 1.99427 2.00257 2.02325 2.02502 2.03765 2.05332 2.06513 2.06758 2.07533 2.09001 2.10626 2.11162 2.11832 2.12407 2.14079 2.15183 2.16319 2.16894 2.17985 2.19325 2.19836 2.20403 2.21576 2.22136 2.23826 2.24593 2.24920 2.27412 2.29394 2.30563 2.31943 2.33242 2.34152 2.36315 2.38493 2.39501 2.40421 2.42529 2.43464 2.43788 2.45150 2.45811 2.47192 2.47568 2.48735 2.49266 2.50785 2.51762 2.52315 2.53899 2.54127 2.54726 2.55358 2.56846 2.57066 2.57707 2.58835 2.59226 2.59981 2.61042 2.61341 2.63262 2.64087 2.64323 2.65518 2.66102 2.67198 2.68068 2.68488 2.69457 2.70025 2.71218 2.72257 2.73986 2.74614 2.74972 2.76245 2.76481 2.77524 2.77790 2.78948 2.80024 2.80107 2.80672 2.82275 2.83450 2.84476 2.84910 2.85054 2.85612 2.87393 2.88392 2.89177 2.91703 2.91952 2.92777 2.93469 2.94498 2.95333 2.96364 2.96996 2.97601 2.99799 3.01106 3.01975 3.02903 3.04328 3.05566 3.06783 3.07068 3.07672 3.08239 3.10681 3.10772 3.13387 3.15569 3.16819 3.18172 3.19720 3.22447 3.23291 3.23912 3.26700 3.30098 3.33970 3.35800 3.36823 3.37205 3.39614 3.41718 3.44445 3.45465 3.49106 3.51962 3.55236 3.56435 3.58204 3.60275 3.63584 3.66270 3.69851 3.79940 3.80317 3.80370 3.82304 3.82726 3.83861 3.84274 3.84820 3.85714 3.89514 3.91316 3.94931 3.97249 3.98585 3.98803 4.01812 4.04445 4.06236 4.07829 4.10500 4.13749 4.19547 4.20606 4.27246 4.28610 4.33684 4.45903 4.49535 4.50773 4.74631 4.82570 4.85045 4.96544 5.06625 5.09948 5.11297 5.23253 5.27057 5.41757 5.48302 5.71112 5.74396 5.87507 9.79851 23.54182 23.70549 23.83847 23.87027 23.88940 23.89652 23.91366 23.92149 23.93127 23.95563 23.97428 23.98483 24.01633 24.03948 24.08481 24.09489 24.15796 24.16574 25.85085 26.19579 26.66862 35.57826 35.61255 35.69239 49.91208 49.94525 50.02794 215.79420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.410066 0.089302 -0.141292 -0.417936 -0.350294 -0.230474 -0.023860 0.064357 0.658458 -0.318260 -0.567803 0.416328 -0.651597 -0.187089 -0.461027 -0.706632 -0.292518 -0.093357 0.006797 0.151008 -0.054614 -0.519715 0.041178 -0.427067 -0.211631 0.189777 0.208526 0.224388 0.174741 0.177567 0.327860 0.182606 0.181406 0.201337 0.208572 0.192935 0.163565 0.160637 0.165225 0.171089 0.186230 0.158660 0.183616 0.177792 0.181142 -0.00000 -1.8123 1.5426 0.3214 2.4015 -146.5103 -141.0880 -155.2512 18.6533 -11.5863 12.5366 1.1062 6.5285 -7.6347 18.6533 -11.5863 12.5366 -52.2012 16.1694 -2.1783 -6.3743 -15.4332 27.6304 -12.3825 0.9357 -4.2968 27.8627 -9280.3042 -4099.1202 -767.7856 299.8294 -24.5823 142.9177 55.0338 -71.3370 39.3214 -2000.6972 -1675.0472 -855.6455 4.6594 -15.4184 -9.7518 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-05-14T00:00:00.000 0 Wavefunction pyribencarbCONF78 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.4583006 RMSD=3.700e-09 Dipole=0.7554599,-0.5663296,0.0354868 Quadrupole=0.8639804,7.1929992,-8.0569796,12.3372143,9.0152894,-9.4578958 PG=C01 [X(C18H20Cl1N3O3)] 0 -5.3983664716 0.7058565645 0.3946864245 0 1.6432881096 -3.0213206986 -0.8127214648 0 0.7919852341 2.9898035036 -0.2788653787 0 -0.5803919078 2.7113395162 1.5125956408 0 -1.3134336727 2.3426935987 -0.6246944453 0 0.5077372411 -2.199067576 -0.7331750901 0 3.7293753084 -0.1248636588 -1.3597855745 0 -2.7055247894 0.3500076531 -0.0266456654 0 -1.6418404052 -1.8473165196 0.1219235231 0 -1.5789330815 -0.4629701293 -0.0953371476 0 -2.6280324201 1.8501550068 -0.2646671803 0 -3.9247039713 -0.2675851068 0.2796853951 0 -2.8781675132 -2.423715312 0.4327021371 0 -0.4169942342 -2.6816661585 0.016246137 0 -4.0219750482 -1.6339594473 0.5080951976 0 -0.3251211339 -3.9963173963 0.7380905911 0 3.2379047383 -1.1569111862 -0.6650739348 0 2.6814676939 -2.3004838882 -1.4860456603 0 4.2750494718 0.9092738468 -0.6945939223 0 3.2559834378 -1.2079283578 0.7297428823 0 4.3394738337 0.9315690486 0.7005005259 0 3.8188863861 -0.1409059654 1.4194709076 0 -0.3875203128 2.6759602967 0.3046132909 0 4.7894918113 2.0490222911 -1.5294944735 0 1.8413128826 3.4247474722 0.6125042087 0 -0.6199536586 -0.0137073847 -0.3162890298 0 -3.3175047015 2.1255643184 -1.0658033429 0 -2.9596158733 2.3784883029 0.6313968412 0 -2.9672461104 -3.4892816726 0.6040753304 0 -4.9810718331 -2.0793961911 0.7413008304 0 -1.0026633937 2.252324623 -1.5820388295 0 0.7083571772 -4.2146595737 1.0066546285 0 -0.9365067809 -3.9913267862 1.6406544947 0 -0.6772301874 -4.8080816447 0.0919723507 0 3.45837269 -3.0489925744 -1.6671086529 0 2.3222565442 -1.9280460749 -2.4488654993 0 2.8368431191 -2.0599023103 1.2497058863 0 4.7799143405 1.7803915279 1.2097336427 0 3.8505967993 -0.1420511335 2.5036601155 0 5.5264961477 1.6893633521 -2.2539919027 0 3.9703624371 2.5001429368 -2.0985361866 0 5.2541151296 2.8226820498 -0.9155811686 0 2.703763405 3.6030041358 -0.0257133275 0 1.5506737996 4.3467946185 1.1199232436 0 2.0665839976 2.6498762096 1.3448823207 Gaussian 16 14-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] 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 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3984,.7059,.3947;1.6433,-3.0213,-.8127;.792,2.9898,-.2789;-.5804,2.7113,1.5126;-1.3134,2.3427,-.6247;.5077,-2.1991,-.7332;3.7294,-.1249,-1.3598;-2.7055,.35,-.0266;-1.6418,-1.8473,.1219;-1.5789,-.463,-.0953;-2.628,1.8502,-.2647;-3.9247,-.2676,.2797;-2.8782,-2.4237,.4327;-.417,-2.6817,.0162;-4.022,-1.634,.5081;-.3251,-3.9963,.7381;3.2379,-1.1569,-.6651;2.6815,-2.3005,-1.486;4.275,.9093,-.6946;3.256,-1.2079,.7297;4.3395,.9316,.7005;3.8189,-.1409,1.4195;-.3875,2.676,.3046;4.7895,2.049,-1.5295;1.8413,3.4247,.6125;-.62,-.0137,-.3163;-3.3175,2.1256,-1.0658;-2.9596,2.3785,.6314;-2.9672,-3.4893,.6041;-4.9811,-2.0794,.7413;-1.0027,2.2523,-1.582;.7084,-4.2147,1.0067;-.9365,-3.9913,1.6407;-.6772,-4.8081,.092;3.4584,-3.049,-1.6671;2.3223,-1.928,-2.4489;2.8368,-2.0599,1.2497;4.7799,1.7804,1.2097;3.8506,-.1421,2.5037;5.5265,1.6894,-2.254;3.9704,2.5001,-2.0985;5.2541,2.8227,-.9156;2.7038,3.603,-.0257;1.5507,4.3468,1.1199;2.0666,2.6499,1.3449; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/octanol #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 pyribencarb CONF78 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 703 A 678 A 678 1077 703 95 95 2314.1877881787 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481720702 PCM SMD-Coulomb. 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0.2772265 0.1345756 0.0985406 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= 678 RedAO= T EigKep= 1.19D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 7.55D-07 NBFU= 675 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.45830055669 -1548.45830056 1 1.542805794307e+03 -8.259708734729e+03 2.854303609006e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323619029 LenY= 11323124117 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 4.4961 275.76 0.4631 0.000 95 96 0.68797 -1548.29307073 2 Singlet-A 4.7411 261.51 0.0066 0.000 93 96 0.48906 94 96 0.19496 95 98 0.42975 3 Singlet-A 4.8258 256.92 0.0222 0.000 89 96 -0.10414 92 97 -0.13674 93 96 -0.13503 94 96 0.60990 95 97 0.18679 95 98 -0.12866 4 Singlet-A 4.8437 255.97 0.0754 0.000 92 96 0.15757 92 97 -0.32415 94 96 -0.22533 95 97 0.53862 5 Singlet-A 5.0072 247.61 0.0005 0.000 90 97 0.10135 92 96 -0.36342 92 97 0.43112 95 97 0.38424 6 Singlet-A 5.1734 239.66 0.0243 0.000 88 96 -0.16580 88 99 0.11819 89 96 0.37532 90 96 -0.25512 91 96 -0.14603 92 96 -0.22167 92 97 -0.19983 94 97 -0.31603 7 Singlet-A 5.1923 238.79 0.0237 0.000 89 96 0.14475 92 96 -0.10330 92 99 -0.23259 94 96 0.10756 94 97 0.31268 95 98 0.12676 95 99 0.49070 8 Singlet-A 5.2185 237.59 0.0677 0.000 88 99 -0.15991 89 96 0.16626 92 99 0.20802 94 96 0.10335 94 97 0.46217 95 99 -0.36253 9 Singlet-A 5.2473 236.28 0.0096 0.000 91 96 0.64685 93 96 -0.19936 95 98 0.13083 10 Singlet-A 5.3145 233.29 0.0193 0.000 89 96 0.16776 90 96 -0.22693 92 96 0.47923 92 97 0.31113 93 96 -0.20379 95 98 0.13240 PT18103.200S 2022-05-14T05:07:07.000 -101.56040 -19.17250 -19.16847 -19.10680 -14.36167 -14.34475 -14.31080 -10.32723 -10.24340 -10.22567 -10.22267 -10.21876 -10.21656 -10.21620 -10.21584 -10.20209 -10.19797 -10.18996 -10.18861 -10.18683 -10.18402 -10.17642 -10.17598 -10.16903 -10.16081 -9.47505 -7.23940 -7.23007 -7.22960 -1.11501 -1.09539 -1.02289 -0.95065 -0.94249 -0.90632 -0.89191 -0.84229 -0.80445 -0.79500 -0.78748 -0.75498 -0.73986 -0.72415 -0.70994 -0.68679 -0.68497 -0.62993 -0.62189 -0.61313 -0.59798 -0.59005 -0.56055 -0.55269 -0.52741 -0.51281 -0.51155 -0.49977 -0.49082 -0.48921 -0.48259 -0.47168 -0.46135 -0.45592 -0.44911 -0.44388 -0.43891 -0.43672 -0.43245 -0.42665 -0.42245 -0.41964 -0.41016 -0.40388 -0.40074 -0.39176 -0.38553 -0.38091 -0.37614 -0.37093 -0.36616 -0.36491 -0.35818 -0.35795 -0.34337 -0.32422 -0.31267 -0.29807 -0.28999 -0.28826 -0.28245 -0.27310 -0.26608 -0.26437 -0.25329 -0.23635 -0.05455 -0.03502 -0.02384 -0.02072 0.00058 0.00357 0.01153 0.01514 0.01886 0.02062 0.02429 0.02946 0.03276 0.03619 0.03660 0.04165 0.04427 0.04950 0.05487 0.05681 0.05832 0.06288 0.06676 0.06943 0.07015 0.07403 0.07879 0.07939 0.08128 0.08906 0.09256 0.09576 0.09930 0.09953 0.10466 0.10671 0.11249 0.11413 0.11677 0.11926 0.12240 0.12424 0.12687 0.12991 0.13284 0.13745 0.14080 0.14320 0.14818 0.15192 0.15328 0.15554 0.15810 0.16065 0.16394 0.16472 0.16882 0.16961 0.17311 0.17699 0.17908 0.18011 0.18296 0.18537 0.18632 0.19329 0.19419 0.19658 0.19904 0.20161 0.20486 0.20534 0.20911 0.21125 0.21361 0.21624 0.22172 0.22281 0.22506 0.22638 0.23071 0.23251 0.23346 0.23673 0.23974 0.24229 0.24348 0.24535 0.24869 0.25240 0.25314 0.25633 0.25881 0.26023 0.26497 0.26600 0.26968 0.27067 0.27587 0.27633 0.27908 0.28152 0.28542 0.28634 0.28995 0.29296 0.29408 0.29831 0.30077 0.30725 0.30888 0.31379 0.31445 0.31750 0.32115 0.32276 0.32498 0.32960 0.33224 0.33645 0.33906 0.34151 0.34690 0.35411 0.35765 0.35902 0.35964 0.36467 0.36887 0.37005 0.37840 0.38696 0.39210 0.39698 0.40138 0.41020 0.41340 0.41630 0.42213 0.42527 0.43218 0.44000 0.44713 0.44801 0.45829 0.46270 0.46891 0.47721 0.47949 0.48288 0.48779 0.49647 0.50268 0.51248 0.51622 0.52740 0.53089 0.53454 0.54125 0.54322 0.54998 0.55740 0.55843 0.56175 0.56516 0.57677 0.57860 0.58383 0.58874 0.59244 0.59633 0.60420 0.60861 0.61652 0.62100 0.62157 0.62487 0.63408 0.63522 0.64341 0.64487 0.65201 0.65576 0.66136 0.66648 0.67151 0.67404 0.67766 0.68107 0.69306 0.69462 0.70137 0.70298 0.70691 0.71156 0.71770 0.71841 0.72348 0.73228 0.73520 0.74065 0.74594 0.74726 0.75312 0.75684 0.75917 0.76768 0.77047 0.77139 0.77795 0.78445 0.78599 0.79626 0.80274 0.80606 0.82315 0.82867 0.84368 0.84617 0.85524 0.86027 0.86397 0.87056 0.87509 0.87708 0.88509 0.89401 0.89908 0.90005 0.90590 0.91068 0.91681 0.91908 0.92567 0.92840 0.93343 0.94288 0.95040 0.95843 0.96018 0.96796 0.97258 0.97609 0.98994 0.99570 1.00697 1.00967 1.01285 1.03212 1.03460 1.04274 1.04877 1.05915 1.06471 1.06885 1.08183 1.08983 1.09131 1.09589 1.10354 1.12330 1.12906 1.14204 1.15598 1.16370 1.17333 1.17764 1.17978 1.19167 1.19417 1.21120 1.22441 1.23374 1.24052 1.25284 1.26580 1.27513 1.28229 1.28794 1.29173 1.30488 1.30673 1.31218 1.32975 1.33996 1.34776 1.35001 1.37056 1.39293 1.40332 1.41196 1.41272 1.43270 1.43993 1.45048 1.45346 1.46291 1.46764 1.47223 1.47836 1.49684 1.49995 1.51492 1.52715 1.53316 1.54002 1.54818 1.55224 1.55749 1.56522 1.56916 1.57766 1.57859 1.58683 1.59673 1.60299 1.60967 1.61572 1.61920 1.62978 1.63445 1.64463 1.64724 1.65034 1.66254 1.67293 1.68682 1.69711 1.70213 1.70874 1.71432 1.71841 1.72217 1.72689 1.73009 1.73472 1.74804 1.75352 1.75939 1.76521 1.77732 1.78176 1.78511 1.79448 1.80455 1.81125 1.83609 1.84650 1.85630 1.86336 1.86932 1.87313 1.87759 1.88296 1.88760 1.89861 1.90779 1.91214 1.91914 1.92486 1.92902 1.93979 1.95195 1.95792 1.97204 1.97939 1.98505 1.99427 2.00257 2.02325 2.02502 2.03765 2.05332 2.06513 2.06758 2.07533 2.09001 2.10626 2.11162 2.11832 2.12407 2.14079 2.15183 2.16319 2.16894 2.17985 2.19325 2.19836 2.20403 2.21576 2.22136 2.23826 2.24593 2.24920 2.27412 2.29394 2.30563 2.31943 2.33242 2.34152 2.36315 2.38493 2.39501 2.40421 2.42529 2.43464 2.43788 2.45150 2.45811 2.47192 2.47568 2.48735 2.49266 2.50785 2.51762 2.52315 2.53899 2.54127 2.54726 2.55358 2.56846 2.57066 2.57707 2.58835 2.59226 2.59981 2.61042 2.61341 2.63262 2.64087 2.64323 2.65518 2.66102 2.67198 2.68068 2.68488 2.69457 2.70025 2.71218 2.72257 2.73986 2.74614 2.74972 2.76245 2.76481 2.77524 2.77790 2.78948 2.80024 2.80107 2.80672 2.82275 2.83450 2.84476 2.84910 2.85054 2.85612 2.87393 2.88392 2.89177 2.91703 2.91952 2.92777 2.93469 2.94498 2.95333 2.96364 2.96996 2.97601 2.99799 3.01106 3.01975 3.02903 3.04328 3.05566 3.06783 3.07068 3.07672 3.08239 3.10681 3.10772 3.13387 3.15569 3.16819 3.18172 3.19720 3.22447 3.23291 3.23912 3.26700 3.30098 3.33970 3.35800 3.36823 3.37205 3.39614 3.41718 3.44445 3.45465 3.49106 3.51962 3.55236 3.56435 3.58204 3.60275 3.63584 3.66270 3.69851 3.79940 3.80317 3.80370 3.82304 3.82726 3.83861 3.84274 3.84820 3.85714 3.89514 3.91316 3.94931 3.97249 3.98585 3.98803 4.01812 4.04445 4.06236 4.07829 4.10500 4.13749 4.19547 4.20606 4.27246 4.28610 4.33684 4.45903 4.49535 4.50773 4.74631 4.82570 4.85045 4.96544 5.06625 5.09948 5.11297 5.23253 5.27057 5.41757 5.48302 5.71112 5.74396 5.87507 9.79851 23.54182 23.70549 23.83847 23.87027 23.88940 23.89652 23.91366 23.92149 23.93127 23.95563 23.97428 23.98483 24.01633 24.03948 24.08481 24.09489 24.15796 24.16574 25.85085 26.19579 26.66862 35.57826 35.61255 35.69239 49.91208 49.94525 50.02794 215.79420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.410066 0.089302 -0.141292 -0.417936 -0.350294 -0.230474 -0.023860 0.064358 0.658458 -0.318260 -0.567803 0.416328 -0.651597 -0.187089 -0.461027 -0.706632 -0.292518 -0.093357 0.006797 0.151008 -0.054614 -0.519715 0.041178 -0.427067 -0.211631 0.189777 0.208526 0.224388 0.174741 0.177567 0.327860 0.182606 0.181406 0.201337 0.208572 0.192935 0.163565 0.160637 0.165225 0.171089 0.186230 0.158660 0.183616 0.177792 0.181142 -0.00000 -1.8123 1.5426 0.3214 2.4015 -146.5103 -141.0880 -155.2512 18.6533 -11.5863 12.5366 1.1062 6.5285 -7.6347 18.6533 -11.5863 12.5366 -52.2012 16.1694 -2.1783 -6.3743 -15.4332 27.6305 -12.3825 0.9357 -4.2968 27.8627 -9280.3042 -4099.1202 -767.7856 299.8294 -24.5824 142.9176 55.0338 -71.3370 39.3214 -2000.6972 -1675.0472 -855.6455 4.6594 -15.4184 -9.7518 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-05-14T00:00:00.000 0 Electronic spectrum pyribencarb CONF78 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.4583006 RMSD=5.070e-09 PG=C01 [X(C18H20Cl1N3O3)] 0 -5.3983664716 0.7058565645 0.3946864245 0 1.6432881096 -3.0213206986 -0.8127214648 0 0.7919852341 2.9898035036 -0.2788653787 0 -0.5803919078 2.7113395162 1.5125956408 0 -1.3134336727 2.3426935987 -0.6246944453 0 0.5077372411 -2.199067576 -0.7331750901 0 3.7293753084 -0.1248636588 -1.3597855745 0 -2.7055247894 0.3500076531 -0.0266456654 0 -1.6418404052 -1.8473165196 0.1219235231 0 -1.5789330815 -0.4629701293 -0.0953371476 0 -2.6280324201 1.8501550068 -0.2646671803 0 -3.9247039713 -0.2675851068 0.2796853951 0 -2.8781675132 -2.423715312 0.4327021371 0 -0.4169942342 -2.6816661585 0.016246137 0 -4.0219750482 -1.6339594473 0.5080951976 0 -0.3251211339 -3.9963173963 0.7380905911 0 3.2379047383 -1.1569111862 -0.6650739348 0 2.6814676939 -2.3004838882 -1.4860456603 0 4.2750494718 0.9092738468 -0.6945939223 0 3.2559834378 -1.2079283578 0.7297428823 0 4.3394738337 0.9315690486 0.7005005259 0 3.8188863861 -0.1409059654 1.4194709076 0 -0.3875203128 2.6759602967 0.3046132909 0 4.7894918113 2.0490222911 -1.5294944735 0 1.8413128826 3.4247474722 0.6125042087 0 -0.6199536586 -0.0137073847 -0.3162890298 0 -3.3175047015 2.1255643184 -1.0658033429 0 -2.9596158733 2.3784883029 0.6313968412 0 -2.9672461104 -3.4892816726 0.6040753304 0 -4.9810718331 -2.0793961911 0.7413008304 0 -1.0026633937 2.252324623 -1.5820388295 0 0.7083571772 -4.2146595737 1.0066546285 0 -0.9365067809 -3.9913267862 1.6406544947 0 -0.6772301874 -4.8080816447 0.0919723507 0 3.45837269 -3.0489925744 -1.6671086529 0 2.3222565442 -1.9280460749 -2.4488654993 0 2.8368431191 -2.0599023103 1.2497058863 0 4.7799143405 1.7803915279 1.2097336427 0 3.8505967993 -0.1420511335 2.5036601155 0 5.5264961477 1.6893633521 -2.2539919027 0 3.9703624371 2.5001429368 -2.0985361866 0 5.2541151296 2.8226820498 -0.9155811686 0 2.703763405 3.6030041358 -0.0257133275 0 1.5506737996 4.3467946185 1.1199232436 0 2.0665839976 2.6498762096 1.3448823207 Gaussian 16 14-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] 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 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3984,.7059,.3947;1.6433,-3.0213,-.8127;.792,2.9898,-.2789;-.5804,2.7113,1.5126;-1.3134,2.3427,-.6247;.5077,-2.1991,-.7332;3.7294,-.1249,-1.3598;-2.7055,.35,-.0266;-1.6418,-1.8473,.1219;-1.5789,-.463,-.0953;-2.628,1.8502,-.2647;-3.9247,-.2676,.2797;-2.8782,-2.4237,.4327;-.417,-2.6817,.0162;-4.022,-1.634,.5081;-.3251,-3.9963,.7381;3.2379,-1.1569,-.6651;2.6815,-2.3005,-1.486;4.275,.9093,-.6946;3.256,-1.2079,.7297;4.3395,.9316,.7005;3.8189,-.1409,1.4195;-.3875,2.676,.3046;4.7895,2.049,-1.5295;1.8413,3.4247,.6125;-.62,-.0137,-.3163;-3.3175,2.1256,-1.0658;-2.9596,2.3785,.6314;-2.9672,-3.4893,.6041;-4.9811,-2.0794,.7413;-1.0027,2.2523,-1.582;.7084,-4.2147,1.0067;-.9365,-3.9913,1.6407;-.6772,-4.8081,.092;3.4584,-3.049,-1.6671;2.3223,-1.928,-2.4489;2.8368,-2.0599,1.2497;4.7799,1.7804,1.2097;3.8506,-.1421,2.5037;5.5265,1.6894,-2.254;3.9704,2.5001,-2.0985;5.2541,2.8227,-.9156;2.7038,3.603,-.0257;1.5507,4.3468,1.1199;2.0666,2.6499,1.3449; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/octanol #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 pyribencarb CONF78 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1313 A 1163 A 1163 1687 1313 95 95 2314.1877881787 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481720702 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.058200 0.000000 6.632536 6.094533 0.000000 5.337093 6.573830 2.273828 0.000000 4.517195 6.127822 2.229605 2.289380 0.000000 6.677778 1.404245 5.216472 5.508140 4.894489 0.000000 9.331878 3.611164 4.415631 5.904974 5.662077 3.882514 0.000000 2.748735 5.558412 4.389159 3.530063 2.503273 4.161973 6.588680 0.000000 4.550229 3.611636 5.429721 4.882826 4.268662 2.340001 5.832003 2.445758 0.000000 4.024220 4.176423 4.192443 3.695778 2.867483 2.788380 5.467292 1.390993 1.402703 0.000000 3.069025 6.501986 3.604930 2.844843 1.449270 5.142835 6.746600 1.520888 3.846209 2.545551 0.000000 1.769886 6.307055 5.759316 4.645265 3.801341 4.939944 7.828995 1.400592 2.780631 2.383581 2.542145 0.000000 4.018341 4.727766 6.578946 5.728414 5.126903 3.588048 7.222005 2.816797 1.399044 2.410676 4.337610 2.401572 0.000000 6.035942 2.246623 5.806401 5.599131 5.143792 1.284392 5.061925 3.798718 1.485784 2.507023 5.050248 4.266288 2.509452 0.000000 2.716994 5.980346 6.721064 5.633395 4.942993 4.730581 8.114788 2.440310 2.420680 2.775572 3.831356 1.388745 1.392011 3.786224 0.000000 6.925762 2.688916 7.147588 6.757047 6.558735 2.467465 5.985665 5.014148 2.594536 3.840728 6.363188 5.202939 3.014031 1.502600 4.393218 0.000000 8.898212 2.457768 4.829795 5.855339 5.741389 2.923105 1.337643 6.164637 4.990785 4.899804 6.603938 7.279178 6.341628 4.018378 7.369515 4.767206 0.000000 8.823772 1.432057 5.745831 6.689540 6.185488 2.302651 2.418135 6.178563 4.634859 4.843712 6.849114 7.133862 5.882714 3.464484 7.025454 4.106362 1.513729 0.000000 9.736677 4.731775 4.078378 5.629781 5.769811 4.884252 1.345244 7.034725 6.578380 6.042456 6.980160 8.340874 7.971708 5.951085 8.761000 6.875971 2.312069 3.669938 0.000000 8.869758 2.875478 4.970868 5.539972 5.943146 3.267314 2.400679 6.207968 4.976639 4.961062 6.705398 7.255968 6.260525 4.021411 7.293786 4.538666 1.395867 2.536428 2.747686 0.000000 9.745255 5.018426 4.216653 5.294541 5.975180 5.151555 2.394379 7.106262 6.620655 6.132344 7.093764 8.361321 7.963918 6.012293 8.748302 6.785567 2.727636 4.239827 1.396759 2.398386 0.000000 9.312623 4.244137 4.674165 5.243818 6.057028 4.453496 2.780744 6.700760 5.866430 5.615588 6.954380 7.828049 7.143911 5.134899 8.033612 5.700989 2.390635 3.794671 2.404211 1.389648 1.392168 0.000000 5.384979 6.150742 1.352841 1.223794 1.353512 5.064029 5.250111 3.300444 4.697524 3.381170 2.454777 4.601820 5.676832 5.365462 5.641460 6.686635 5.364224 6.114748 5.085190 5.342326 5.054117 5.183773 0.000000 10.454617 6.010053 4.292925 6.207143 6.176618 6.083898 2.424547 7.830739 7.698745 6.994551 7.527217 9.196576 9.091127 7.202515 9.765146 8.236950 3.665059 4.833617 1.503575 4.250121 2.534580 3.799244 5.527970 0.000000 7.736457 6.604716 1.443885 2.680256 3.557236 5.934355 4.478219 5.525963 6.337798 5.226229 4.819110 6.855001 7.517336 6.537871 7.744647 7.731844 4.957244 6.155327 3.736200 4.845278 3.530508 4.156426 2.371324 3.895194 0.000000 4.884310 3.796636 3.319043 3.282113 2.475612 2.494249 4.474137 2.136771 2.144389 1.081803 2.740261 3.367642 3.386540 2.696252 3.857276 4.130354 4.038767 4.182949 4.995605 4.188465 5.150081 4.767845 2.770173 5.915135 4.329372 0.000000 2.911801 7.152897 4.272480 3.805662 2.063498 5.783214 7.403335 2.146385 4.472396 3.265723 1.092264 2.811796 4.809832 5.717802 4.136116 7.048818 7.342249 7.466872 7.698314 7.585968 7.948256 7.889332 3.281126 8.120607 5.578350 3.523498 0.000000 2.966687 7.240866 3.908554 2.558908 2.070981 5.902424 7.414458 2.147630 4.455729 3.241653 1.091794 2.838450 4.807002 5.696358 4.152535 6.898557 7.251838 7.628772 7.500482 7.176749 7.441442 7.274373 2.609780 8.051501 4.913648 3.477748 1.752867 0.000000 4.853182 4.845960 7.542543 6.705981 6.185217 3.940609 7.747309 3.899545 2.164537 3.402228 5.420273 3.376579 1.082929 2.738900 2.136325 2.693672 6.749414 6.139203 8.572320 6.629401 8.540572 7.611050 6.689908 9.766878 8.421764 4.293771 5.868362 5.867839 0.000000 2.837589 6.869087 7.750207 6.550727 5.905285 5.684666 9.170968 3.416118 3.404109 3.858412 4.689364 2.147478 2.153136 4.660390 1.082897 5.035124 8.389305 7.982760 9.832076 8.283035 9.794904 9.036422 6.626072 10.847316 8.766819 4.940133 4.869782 4.896029 2.462134 0.000000 5.061740 5.950147 2.337285 3.156861 1.010571 4.776691 5.300246 2.989614 4.485431 3.148840 2.130501 4.284190 5.426053 5.219367 5.346785 6.699820 5.517801 5.857483 5.517753 5.954306 5.957584 6.163112 2.029119 5.795960 3.778729 2.623641 2.375091 2.957174 6.450172 6.323721 0.000000 7.866261 2.368181 7.318732 7.063024 7.053213 2.670181 5.608299 5.792969 3.451158 4.530039 7.037736 6.129693 4.049699 2.144153 5.411526 1.089898 4.306171 3.710901 6.470721 3.950634 6.305744 5.142108 7.012450 7.894392 7.733013 4.600281 7.791090 7.554101 3.768064 6.082710 7.172922 0.000000 6.597284 3.689893 7.443683 6.713341 6.737484 3.306524 6.761851 4.975590 2.720445 3.984430 6.372944 4.964656 2.772472 2.150304 4.044748 1.090155 5.547613 5.071976 7.525263 5.114102 7.277002 6.122779 6.821958 8.906330 7.985708 4.444242 7.100030 6.759151 2.334619 4.563203 7.026615 1.776910 0.000000 7.265279 3.065255 7.943748 7.653054 7.214704 2.981941 6.592291 5.543819 3.114081 4.441638 6.947297 5.585466 3.262733 2.143618 4.629852 1.095633 5.406704 4.478732 7.604730 5.370105 7.647301 6.615122 7.492665 8.918188 8.625166 4.812066 7.509124 7.559567 2.691776 5.137159 7.263440 1.763135 1.769952 0.000000 9.838278 2.006309 6.745658 7.720334 7.275097 3.209494 2.952697 7.227583 5.536861 5.876430 7.938061 8.126257 6.704619 4.241118 7.917666 4.582274 2.152360 1.093906 4.156996 3.029088 4.714529 4.256044 7.173121 5.270728 7.051300 5.260268 8.546936 8.713854 6.829400 8.829767 6.929072 4.008787 5.580704 4.826176 0.000000 8.638938 2.081638 5.588906 6.755919 5.897886 2.511877 2.533287 6.027874 4.725414 4.785898 6.599310 7.016170 5.966031 3.761411 7.005668 4.630663 2.148249 1.093053 3.865392 3.390275 4.707979 4.516392 6.010109 4.769650 6.185118 4.107210 7.081774 7.478799 6.303709 7.971115 5.411283 4.446784 5.621462 4.873129 1.777196 0.000000 8.729213 2.569534 5.658401 5.874637 6.334116 3.062012 3.369041 6.176939 4.623385 4.884507 6.888159 7.062001 5.784566 3.534893 6.911932 3.742923 2.154675 2.750701 3.829458 1.082543 3.392407 2.162354 5.806730 5.331046 5.610569 4.311461 7.794595 7.326701 6.012272 7.834453 6.430854 3.038504 4.256925 4.608855 3.142038 3.736525 0.000000 10.267245 6.081545 4.425176 5.448970 6.388286 6.153250 3.366906 7.720520 7.455369 6.868102 7.553569 8.990527 8.770662 6.952858 9.466961 7.723613 3.810570 5.322053 2.154112 3.388630 1.083423 2.158460 5.321998 2.752385 3.419937 5.891189 8.418159 7.784120 9.389077 10.506866 6.438549 7.249790 8.134857 8.627734 5.774569 5.760029 4.304066 0.000000 9.524182 4.915363 5.187106 5.362621 6.528995 5.087546 3.865385 7.044665 6.224746 6.028065 7.321554 8.088085 7.400752 5.554206 8.257449 5.950565 3.383224 4.684383 3.393269 2.153240 2.154773 1.084653 5.544243 4.684940 4.509517 5.287193 8.322549 7.499166 7.829135 9.211818 6.780863 5.357316 6.203069 6.934645 5.098967 5.482072 2.505644 2.496730 0.000000 11.284299 6.272727 5.292246 7.247462 7.061593 6.528455 2.705673 8.632561 8.338952 7.731717 8.395213 9.978695 9.735200 7.719129 10.480787 8.690279 3.982912 4.960122 2.146248 4.738375 3.272965 4.445239 6.518851 1.094270 4.980857 6.665882 8.934115 8.989686 10.350390 11.557868 6.587744 8.288773 9.445047 9.284749 5.203228 4.836401 5.793714 3.544441 5.366374 0.000000 9.859447 6.128226 3.695004 5.813282 5.487759 5.994711 2.737606 7.313227 7.438257 6.602085 6.879271 8.697605 8.806470 7.111424 9.368180 8.288644 3.995667 5.008234 2.143537 4.717975 3.229748 4.401643 4.979677 1.094665 3.568961 5.528730 7.370200 7.449291 9.555508 10.448207 5.005913 8.085262 8.955339 8.933565 5.589380 4.737915 5.769714 3.481101 5.308083 1.761557 0.000000 10.939521 6.870300 4.510426 6.320594 6.591487 6.912260 3.348160 8.382135 8.392825 7.626196 7.968547 9.758542 9.771211 7.957866 10.389146 8.964444 4.468223 5.761143 2.160679 4.790140 2.650396 4.036732 5.773946 1.091473 3.787446 6.550492 8.601233 8.369936 10.475735 11.468857 6.317970 8.595527 9.554520 9.717231 6.185956 5.789315 5.862704 2.414166 4.738219 1.774809 1.775228 0.000000 8.614796 6.754678 2.023610 3.734587 4.252650 6.243963 4.090064 6.312083 6.972235 5.905801 5.617617 7.681882 8.227360 7.016977 8.540860 8.216278 4.832275 6.081467 3.189439 4.901095 3.215509 4.165203 3.244158 3.004410 1.087620 4.920582 6.286516 5.831389 9.102610 9.588257 4.240765 8.134082 8.584999 9.065944 6.892944 6.050598 5.806282 3.026326 4.662445 4.073704 2.667803 2.811594 0.000000 7.878551 7.617927 2.091326 2.714838 3.906818 6.882587 5.558005 5.950139 7.039543 5.865589 5.060819 7.209595 8.119527 7.381672 8.197449 8.559902 6.026918 7.228837 4.746709 5.823682 4.429118 5.037259 2.685706 4.773795 1.091841 5.078219 5.780175 4.945260 9.059900 9.170768 4.266958 8.603536 8.716737 9.477974 8.130469 7.259836 6.535812 4.125831 5.230116 5.852556 4.429842 4.492402 1.787547 0.000000 7.772231 6.082508 2.092059 2.652996 3.924043 5.500962 4.216549 5.472066 5.955903 5.005381 5.026890 6.748463 7.143107 6.029824 7.491463 7.089453 4.461339 5.735704 3.473684 4.083592 2.921273 3.296148 2.665608 4.004659 1.089748 4.131786 5.922391 5.083837 7.973550 8.508806 4.259718 7.005785 7.294629 8.044839 6.594412 5.951072 4.773298 2.852443 3.510032 5.083844 3.937502 3.911510 1.786892 1.787820 0.000000 C18H20ClN3O3 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 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4191,-1.0456,-.1235;-1.4599,3.1311,-.5346;-.9353,-2.9367,-.3112;.6066,-2.8163,1.3557;1.1665,-2.3978,-.8244;-.3745,2.2419,-.5913;-3.7607,.3865,-.9975;2.7264,-.5168,-.2813;1.8174,1.7297,.0483;1.6503,.3621,-.215;2.5358,-1.9982,-.5683;4.0037,.0154,-.0651;3.1096,2.2197,.2657;.6416,2.6372,.0877;4.2049,1.3626,.2053;.6957,3.9222,.8646;-3.1464,1.3572,-.3121;-2.5966,2.5014,-1.1365;-4.3071,-.6424,-.3249;-3.0363,1.3483,1.0794;-4.2475,-.7217,1.0684;-3.5997,.2865,1.7768;.3088,-2.7172,.1728;-4.9633,-1.713,-1.1518;-1.9253,-3.3488,.6557;.6496,-.021,-.3637;3.1325,-2.2777,-1.4394;2.9132,-2.5833,.2726;3.279,3.2698,.4687;5.2066,1.7414,.3661;.7773,-2.248,-1.7449;-.2941,4.188,1.2353;1.3841,3.8426,1.7062;1.0378,4.7397,.2203;-3.3391,3.3007,-1.2166;-2.3486,2.1512,-2.1418;-2.5207,2.1512,1.5908;-4.6919,-1.5651,1.5832;-3.534,.2422,2.8585;-5.7388,-1.2802,-1.7911;-4.2278,-2.1855,-1.8106;-5.4178,-2.4846,-.5277;-2.8508,-3.449,.0932;-1.6476,-4.3073,1.0987;-2.036,-2.5949,1.4348; 0.2772265 0.1345756 0.0985406 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= 1163 RedAO= T EigKep= 1.30D-06 NBF= 1163 NBsUse= 1158 1.00D-06 EigRej= 8.60D-07 NBFU= 1158 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= 1300 1300 1300 1300 1300 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.46400195236 -1548.53697538861 -0.072973436248 -1548.53698263028 -0.000007241668 -1548.53734592753 -0.000363297254 -1548.53738358591 -0.000037658376 -1548.53738957034 -0.000005984439 -1548.53738999600 -0.000000425658 -1548.53739003517 -0.000000039163 -1548.53739004110 -0.000000005932 -1548.53739004107 0.000000000027 -1548.53739004119 -0.000000000122 -1548.53739004 11 1.542446908133e+03 -8.259796726090e+03 2.854671397057e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321150389 LenY= 11319425107 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. PT15409.700S 2022-05-14T05:39:16.000 -101.55828 -19.17196 -19.16795 -19.10486 -14.36054 -14.34313 -14.30953 -10.32343 -10.24135 -10.22342 -10.22052 -10.21668 -10.21480 -10.21407 -10.21388 -10.20046 -10.19640 -10.18813 -10.18691 -10.18509 -10.18233 -10.17459 -10.17420 -10.16749 -10.15950 -9.47303 -7.23668 -7.22844 -7.22795 -1.11108 -1.09146 -1.01911 -0.94787 -0.93991 -0.90343 -0.88871 -0.83967 -0.80245 -0.79306 -0.78531 -0.75285 -0.73780 -0.72247 -0.70850 -0.68490 -0.68321 -0.62793 -0.61978 -0.61159 -0.59595 -0.58813 -0.55873 -0.55095 -0.52560 -0.51130 -0.50969 -0.49812 -0.48948 -0.48770 -0.48084 -0.46992 -0.46001 -0.45434 -0.44781 -0.44272 -0.43764 -0.43566 -0.43097 -0.42542 -0.42109 -0.41847 -0.40908 -0.40245 -0.39958 -0.39061 -0.38470 -0.38024 -0.37533 -0.36961 -0.36521 -0.36316 -0.35715 -0.35673 -0.34277 -0.32308 -0.31206 -0.29685 -0.28939 -0.28737 -0.28169 -0.27252 -0.26549 -0.26381 -0.25265 -0.23548 -0.05458 -0.03500 -0.02407 -0.02050 -0.00035 0.00191 0.01006 0.01368 0.01799 0.01964 0.02320 0.02847 0.03271 0.03521 0.03563 0.04037 0.04243 0.04804 0.05332 0.05495 0.05729 0.06134 0.06531 0.06743 0.06808 0.07236 0.07756 0.07774 0.08005 0.08745 0.09044 0.09451 0.09728 0.09798 0.10237 0.10421 0.11098 0.11237 0.11378 0.11655 0.12095 0.12233 0.12432 0.12840 0.13097 0.13494 0.13823 0.14021 0.14519 0.14894 0.15064 0.15214 0.15467 0.15750 0.16024 0.16174 0.16340 0.16573 0.16994 0.17247 0.17507 0.17578 0.17765 0.18017 0.18359 0.18868 0.18940 0.19173 0.19425 0.19713 0.19914 0.19955 0.20355 0.20461 0.20651 0.21212 0.21543 0.21600 0.21862 0.21924 0.22150 0.22602 0.22713 0.23084 0.23312 0.23456 0.23705 0.23719 0.23989 0.24142 0.24408 0.24904 0.24983 0.25096 0.25605 0.25654 0.25963 0.26339 0.26420 0.26644 0.26993 0.27219 0.27636 0.27728 0.28050 0.28263 0.28709 0.28822 0.28943 0.29547 0.29605 0.29911 0.30180 0.30399 0.30521 0.31023 0.31171 0.31360 0.31771 0.31824 0.32024 0.32431 0.32552 0.32969 0.33162 0.33681 0.33815 0.34009 0.34778 0.35175 0.35259 0.35478 0.35821 0.36152 0.36596 0.36803 0.37178 0.37515 0.37797 0.38026 0.38610 0.38683 0.39420 0.39444 0.39821 0.40074 0.40196 0.40608 0.41101 0.41244 0.41918 0.42317 0.42683 0.43090 0.43499 0.43514 0.44239 0.44545 0.44830 0.45227 0.45537 0.45634 0.46402 0.46445 0.46641 0.46890 0.47576 0.47801 0.48499 0.48818 0.49069 0.49411 0.49586 0.50092 0.50365 0.50581 0.51250 0.51681 0.51951 0.52505 0.52844 0.53042 0.53735 0.54028 0.54392 0.54518 0.54694 0.55166 0.55631 0.56001 0.56610 0.57195 0.57312 0.57558 0.58083 0.58240 0.58425 0.58742 0.59108 0.59486 0.59827 0.59958 0.60637 0.60857 0.60987 0.61210 0.61662 0.61937 0.62375 0.62571 0.62806 0.63518 0.63653 0.64175 0.64542 0.64760 0.65060 0.65183 0.65700 0.65919 0.66230 0.66779 0.66867 0.67067 0.67287 0.67497 0.67794 0.68136 0.68381 0.68779 0.69078 0.69491 0.70078 0.70650 0.70937 0.71189 0.71229 0.71878 0.71976 0.72407 0.72947 0.73101 0.73664 0.74106 0.74319 0.74436 0.74888 0.75259 0.75561 0.75877 0.76216 0.76516 0.77269 0.77650 0.78287 0.78664 0.78928 0.79255 0.79920 0.80636 0.80961 0.81131 0.81520 0.82208 0.82642 0.83324 0.83643 0.84711 0.84944 0.85865 0.86027 0.86298 0.87003 0.87568 0.88196 0.88637 0.89212 0.89492 0.89935 0.89993 0.90184 0.90620 0.91057 0.91742 0.92188 0.92758 0.93407 0.93801 0.94373 0.94784 0.95834 0.95972 0.96187 0.96331 0.97018 0.97442 0.97792 0.98017 0.99168 0.99517 1.00589 1.00948 1.01114 1.01425 1.02033 1.03055 1.03414 1.03942 1.04880 1.05426 1.06272 1.06601 1.06680 1.07166 1.07959 1.08260 1.08903 1.09292 1.09872 1.10395 1.10678 1.11159 1.11452 1.11658 1.12343 1.12704 1.13109 1.13249 1.13609 1.13951 1.14535 1.15333 1.15669 1.16136 1.16722 1.16877 1.17129 1.17578 1.18404 1.18544 1.19020 1.19356 1.19687 1.19844 1.20131 1.20900 1.21314 1.21880 1.22260 1.22608 1.23365 1.23819 1.24044 1.24239 1.25071 1.25133 1.25617 1.26466 1.26659 1.27171 1.27582 1.28035 1.28450 1.28857 1.29004 1.29521 1.29554 1.30085 1.30502 1.30955 1.31106 1.31148 1.31554 1.31629 1.32636 1.32942 1.33097 1.33325 1.34037 1.34281 1.35113 1.35305 1.35543 1.35875 1.36096 1.36927 1.37250 1.37773 1.37887 1.38156 1.38424 1.39050 1.39726 1.40075 1.40543 1.41569 1.41850 1.42220 1.42843 1.43249 1.43796 1.44178 1.44232 1.44755 1.44846 1.45747 1.46062 1.46608 1.46851 1.47663 1.47986 1.48571 1.49182 1.49509 1.50235 1.50860 1.51103 1.51532 1.51768 1.53001 1.53414 1.53819 1.54151 1.55022 1.55404 1.55668 1.56156 1.56656 1.57506 1.57654 1.58429 1.59280 1.59542 1.60311 1.61300 1.61939 1.62010 1.62613 1.63346 1.63579 1.64615 1.65532 1.66380 1.66473 1.67009 1.67814 1.68389 1.69164 1.69579 1.70443 1.71145 1.71651 1.72874 1.73233 1.74269 1.74910 1.76319 1.76887 1.77525 1.78076 1.79014 1.80486 1.80958 1.81699 1.82542 1.82922 1.84111 1.85031 1.85728 1.86559 1.87627 1.88644 1.89478 1.89906 1.91669 1.92435 1.93400 1.93528 1.94302 1.94734 1.96007 1.97205 1.97884 1.98662 1.98898 1.99160 1.99797 2.00173 2.01239 2.01358 2.01958 2.02888 2.03510 2.04183 2.04551 2.05384 2.05897 2.07619 2.08385 2.09325 2.10144 2.10667 2.11473 2.12013 2.12407 2.13154 2.14236 2.14798 2.15080 2.16077 2.16776 2.17499 2.17967 2.18676 2.19862 2.20946 2.21086 2.22358 2.22935 2.23563 2.24988 2.25466 2.25838 2.26136 2.27513 2.28026 2.28088 2.30131 2.31151 2.31616 2.31758 2.33349 2.33987 2.35201 2.36501 2.38299 2.39394 2.39972 2.40776 2.41501 2.42885 2.44250 2.45456 2.46859 2.48222 2.49221 2.50740 2.51417 2.52414 2.53304 2.54054 2.54965 2.57476 2.59055 2.59268 2.60014 2.60548 2.61624 2.62559 2.63190 2.64677 2.66748 2.67881 2.70236 2.70504 2.71289 2.72100 2.74454 2.75815 2.76101 2.77217 2.78231 2.78963 2.79759 2.80475 2.80577 2.80926 2.81640 2.81711 2.82316 2.83136 2.83355 2.84284 2.84876 2.85816 2.86032 2.86413 2.87514 2.87906 2.88507 2.89022 2.89766 2.90407 2.90837 2.91110 2.91721 2.92944 2.93472 2.93677 2.94072 2.94580 2.94923 2.95471 2.96111 2.96758 2.97086 2.97333 2.97619 2.99276 2.99566 3.00356 3.01570 3.01825 3.02198 3.02531 3.03531 3.04120 3.05002 3.05567 3.06392 3.07346 3.07948 3.08620 3.09146 3.10239 3.11085 3.11846 3.12897 3.13657 3.14629 3.15337 3.17113 3.17361 3.18004 3.19067 3.19454 3.20410 3.21219 3.21906 3.22335 3.22715 3.23523 3.24118 3.24551 3.25371 3.25979 3.26203 3.26981 3.27890 3.28149 3.28749 3.29520 3.29796 3.30481 3.31566 3.32273 3.32449 3.33812 3.34041 3.34944 3.36908 3.37372 3.38579 3.38857 3.39346 3.39480 3.40394 3.40977 3.42062 3.42652 3.43772 3.44051 3.44844 3.45414 3.46011 3.46395 3.47524 3.48198 3.48450 3.49544 3.49647 3.50461 3.51667 3.52031 3.53330 3.54292 3.54932 3.55917 3.56400 3.57090 3.57724 3.58272 3.59542 3.60035 3.60474 3.61254 3.61904 3.62091 3.63798 3.64160 3.64732 3.66120 3.66242 3.67091 3.67875 3.69169 3.70192 3.71277 3.71310 3.72231 3.73530 3.74298 3.75313 3.76500 3.76943 3.78325 3.79325 3.79926 3.81081 3.82003 3.82973 3.83681 3.85717 3.87229 3.87325 3.89029 3.89285 3.91687 3.92926 3.93659 3.94762 3.95466 3.96008 3.97270 3.98900 4.00202 4.00807 4.01236 4.02522 4.02818 4.05680 4.06286 4.08505 4.08899 4.10302 4.12056 4.13936 4.14251 4.15176 4.15589 4.16226 4.17453 4.17514 4.19346 4.20389 4.21753 4.22940 4.23069 4.23855 4.24046 4.25540 4.26671 4.27549 4.28786 4.29402 4.29718 4.30746 4.30916 4.31861 4.32227 4.32943 4.33209 4.33770 4.34515 4.35544 4.36105 4.36634 4.37362 4.37741 4.38079 4.38766 4.39482 4.40332 4.40611 4.41420 4.41626 4.42472 4.42622 4.42680 4.43568 4.44372 4.44872 4.45370 4.45691 4.46718 4.47173 4.48605 4.49647 4.50756 4.51715 4.52359 4.53794 4.54187 4.54818 4.55463 4.56413 4.56738 4.58332 4.59760 4.60003 4.60743 4.63622 4.63925 4.64723 4.65479 4.67007 4.67925 4.69988 4.70084 4.71520 4.72420 4.73659 4.75044 4.76183 4.77183 4.77533 4.80364 4.81873 4.82155 4.83096 4.85734 4.86474 4.88596 4.89617 4.95325 4.96143 4.99854 5.00715 5.01480 5.02978 5.05754 5.10158 5.11441 5.12970 5.15223 5.17360 5.18167 5.20218 5.20867 5.21517 5.23758 5.25649 5.25766 5.26843 5.29051 5.29832 5.34950 5.36074 5.38065 5.40106 5.40611 5.44208 5.44629 5.47176 5.48158 5.48987 5.52949 5.53463 5.59683 5.60772 5.61846 5.67038 5.67443 5.68904 5.71314 5.72302 5.74969 5.77919 5.78660 5.81347 5.81650 5.82181 5.82860 5.83186 5.83563 5.85599 5.86582 5.87530 5.88426 5.89644 5.91727 5.93719 5.94639 5.95651 5.99288 6.00594 6.01993 6.04096 6.10136 6.12990 6.16378 6.16786 6.18977 6.30401 6.32518 6.33879 6.42373 6.50789 6.56659 6.74330 6.84322 6.97298 7.01667 7.10299 7.11209 7.11525 7.15030 7.16080 7.16145 7.17232 7.17941 7.18796 7.20469 7.22442 7.24578 7.25949 7.28445 7.29152 7.31186 7.31807 7.32617 7.33543 7.34365 7.35020 7.36441 7.36897 7.37559 7.39045 7.41084 7.42205 7.43004 7.43436 7.43751 7.44690 7.45457 7.47141 7.48225 7.49805 7.51505 7.52275 7.57254 7.58252 7.58777 7.60313 7.62074 7.62883 7.64327 7.65806 7.68456 7.70061 7.73599 7.78477 7.78907 7.80103 7.82494 7.85620 7.87219 7.88098 7.90131 7.92107 7.93712 7.94936 7.96842 7.97100 7.97632 8.00889 8.01238 8.05326 8.07051 8.08781 8.08941 8.12986 8.16707 8.18851 8.20233 8.22557 8.23438 8.23778 8.27019 8.27595 8.30889 8.34596 8.36176 8.37524 8.39290 8.45887 8.47893 8.50343 8.57420 8.66960 8.67315 8.78021 8.84317 9.36986 10.06128 10.33683 10.38952 10.41033 10.48839 10.52079 10.65283 10.66133 10.73436 10.82532 11.08556 11.19615 11.20275 11.24660 11.36027 11.53189 14.39690 14.43215 14.45034 14.45120 14.47742 14.49889 14.54084 14.54690 14.68568 14.79767 14.88211 14.98865 15.09768 15.14916 15.19789 24.05593 24.18426 24.31456 24.42113 24.42633 24.45848 24.47568 24.93905 24.94910 24.96353 25.10000 25.19772 25.20636 25.35368 25.40291 25.41447 25.70419 25.77400 26.10600 27.02445 28.34315 36.16885 36.27432 36.32708 50.22315 50.26682 50.48323 216.07643 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.354552 -0.428623 -0.600985 -0.791547 -0.911472 -0.538227 -1.081320 0.316241 0.400447 -0.442310 -0.105882 0.421827 -0.376758 0.264013 -0.376112 -0.211476 0.444032 0.342532 0.487681 0.008489 -0.210838 -0.433585 1.117409 -0.335585 -0.108633 0.202934 0.189804 0.199464 0.162820 0.160337 0.270137 0.172832 0.177495 0.183703 0.164694 0.156645 0.151555 0.137215 0.154600 0.161070 0.176731 0.140309 0.188824 0.161032 0.193031 -0.00000 -1.8289 1.6082 0.1940 2.4431 -146.7184 -140.8675 -154.7997 18.2064 -11.3648 12.7118 0.7434 6.5944 -7.3378 18.2064 -11.3648 12.7118 -53.6205 17.2319 -2.4464 -6.6116 -14.3983 26.9268 -11.2527 0.7717 -5.5347 26.8996 -9277.1377 -4091.4759 -767.5442 293.7667 -25.0925 134.0600 57.6747 -70.0762 39.1858 -2003.7102 -1671.4878 -854.2047 5.0119 -14.9800 -10.3240 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-05-14T00:00:00.000 0 Single Point pyribencarb CONF78 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.53739 RMSD=6.553e-09 Dipole=0.758827,-0.5897582,-0.0160966 Quadrupole=0.6088649,7.2109828,-7.8198477,11.9819458,8.8886452,-9.5735944 PG=C01 [X(C18H20Cl1N3O3)] 0 -5.3983664716 0.7058565645 0.3946864245 0 1.6432881096 -3.0213206986 -0.8127214648 0 0.7919852341 2.9898035036 -0.2788653787 0 -0.5803919078 2.7113395162 1.5125956408 0 -1.3134336727 2.3426935987 -0.6246944453 0 0.5077372411 -2.199067576 -0.7331750901 0 3.7293753084 -0.1248636588 -1.3597855745 0 -2.7055247894 0.3500076531 -0.0266456654 0 -1.6418404052 -1.8473165196 0.1219235231 0 -1.5789330815 -0.4629701293 -0.0953371476 0 -2.6280324201 1.8501550068 -0.2646671803 0 -3.9247039713 -0.2675851068 0.2796853951 0 -2.8781675132 -2.423715312 0.4327021371 0 -0.4169942342 -2.6816661585 0.016246137 0 -4.0219750482 -1.6339594473 0.5080951976 0 -0.3251211339 -3.9963173963 0.7380905911 0 3.2379047383 -1.1569111862 -0.6650739348 0 2.6814676939 -2.3004838882 -1.4860456603 0 4.2750494718 0.9092738468 -0.6945939223 0 3.2559834378 -1.2079283578 0.7297428823 0 4.3394738337 0.9315690486 0.7005005259 0 3.8188863861 -0.1409059654 1.4194709076 0 -0.3875203128 2.6759602967 0.3046132909 0 4.7894918113 2.0490222911 -1.5294944735 0 1.8413128826 3.4247474722 0.6125042087 0 -0.6199536586 -0.0137073847 -0.3162890298 0 -3.3175047015 2.1255643184 -1.0658033429 0 -2.9596158733 2.3784883029 0.6313968412 0 -2.9672461104 -3.4892816726 0.6040753304 0 -4.9810718331 -2.0793961911 0.7413008304 0 -1.0026633937 2.252324623 -1.5820388295 0 0.7083571772 -4.2146595737 1.0066546285 0 -0.9365067809 -3.9913267862 1.6406544947 0 -0.6772301874 -4.8080816447 0.0919723507 0 3.45837269 -3.0489925744 -1.6671086529 0 2.3222565442 -1.9280460749 -2.4488654993 0 2.8368431191 -2.0599023103 1.2497058863 0 4.7799143405 1.7803915279 1.2097336427 0 3.8505967993 -0.1420511335 2.5036601155 0 5.5264961477 1.6893633521 -2.2539919027 0 3.9703624371 2.5001429368 -2.0985361866 0 5.2541151296 2.8226820498 -0.9155811686 0 2.703763405 3.6030041358 -0.0257133275 0 1.5506737996 4.3467946185 1.1199232436 0 2.0665839976 2.6498762096 1.3448823207